 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.07  09:17:55
 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
   ISYM = 0
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   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  0.494  0.324  0.656-
   2  0.015  0.230  0.886-  92 1.58  53 1.62  58 1.62  89 1.63   3 3.07
   3  0.999  0.235  0.101-  56 1.56  74 1.57  92 1.64  38 1.71   2 3.07
   4  0.546  0.659  0.556-  95 1.59  78 1.60  60 1.62  42 1.63
   5  0.448  0.330  0.441- 103 1.60  79 1.61  48 1.62  71 1.64
   6  0.345  0.894  0.778-  57 1.59  75 1.62  93 1.63  39 1.63
   7  0.755  0.779  0.102-  45 1.59  97 1.60  63 1.60  81 1.72
   8  0.657  0.114  0.215-  85 1.59  47 1.60 106 1.61  73 1.70
   9  0.993  0.758  0.905-  72 1.60  80 1.62 105 1.62  46 1.63
  10  0.209  0.981  0.911-  57 1.68  46 1.71  98 1.77  82 1.79
  11  0.771  0.756  0.889-  80 1.67  97 1.72  62 1.78  44 1.82
  12  0.983  0.775  0.111- 105 1.70  90 1.74  45 1.74  69 1.78
  13  0.223  0.233  0.116-  74 1.70  54 1.72  67 1.76 108 1.76
  14  0.115  0.445  0.546-  59 1.72  41 1.73  94 1.73  77 1.78
  15  0.875  0.343  0.227-  56 1.70  47 1.72  83 1.75  99 1.77
  16  0.440  0.107  0.213-  85 1.70  64 1.72  96 1.76  49 1.79
  17  0.336  0.437  0.777-  66 1.72  87 1.73  40 1.73 102 1.77
  18  0.669  0.095  0.428- 106 1.71  91 1.73  70 1.76  43 1.78
  19  0.340  0.901  0.562-  93 1.68  86 1.74  61 1.78  51 1.79
  20  0.668  0.576  0.229-  63 1.69  55 1.73  88 1.74 100 1.79
  21  0.566  0.899  0.777-  75 1.67 107 1.76  50 1.77  68 1.77
  22  0.128  0.671  0.770-  72 1.67  39 1.72 101 1.78  76 1.80
  23  0.886  0.548  0.453- 109 1.70  65 1.73  52 1.75  84 1.79
  24  0.115  0.440  0.773-  76 1.49  94 1.52  40 1.53  58 1.57
  25  0.458  0.114  0.442-  96 1.50  61 1.50  43 1.52  79 1.60
  26  0.673  0.563  0.453- 100 1.49  84 1.50  60 1.56  48 1.57
  27  0.112  0.668  0.549- 101 1.51  86 1.52  65 1.54  41 1.55
  28  0.440  0.337  0.223-  88 1.50  67 1.51  49 1.51 103 1.59
  29  0.555  0.666  0.779-  62 1.50  50 1.51  87 1.52  95 1.59
  30  0.895  0.330  0.445-  99 1.52  91 1.52  59 1.53  52 1.54
  31  0.215  0.002  0.127-  90 1.50  98 1.52  64 1.53  54 1.54
  32  0.332  0.435  0.547-  77 1.50 102 1.50  71 1.55  42 1.56
  33  0.557  0.883  0.550-  70 1.51 107 1.51  51 1.51  78 1.59
  34  0.233  0.220  0.892-  82 1.49 108 1.52  66 1.53  53 1.59
  35  0.879  0.564  0.227-  69 1.51  83 1.52 109 1.54  55 1.54
  36  0.792  0.001  0.878-  44 1.49  68 1.50  89 1.54 104 1.59
  37  0.782  0.016  0.089-  81 1.50  73 1.50  38 1.53 104 1.59
  38  0.908  0.092  0.097-  37 1.53   3 1.71
  39  0.271  0.756  0.764-   6 1.63  22 1.72
  40  0.226  0.456  0.810-  24 1.53  17 1.73
  41  0.143  0.578  0.511-  27 1.55  14 1.73
  42  0.431  0.552  0.516-  32 1.56   4 1.63
  43  0.570  0.133  0.472-  25 1.52  18 1.78
  44  0.816  0.905  0.868-  36 1.49  11 1.82
  45  0.882  0.816  0.115-   7 1.59  12 1.74
  46  0.068  0.897  0.914-   9 1.63  10 1.71
  47  0.735  0.249  0.228-   8 1.60  15 1.72
  48  0.569  0.441  0.461-  26 1.57   5 1.62
  49  0.461  0.245  0.184-  28 1.51  16 1.79
  50  0.540  0.763  0.814-  29 1.51  21 1.77
  51  0.442  0.863  0.527-  33 1.51  19 1.79
  52  0.863  0.415  0.489-  30 1.54  23 1.75
  53  0.114  0.202  0.865-  34 1.59   2 1.62
  54  0.196  0.102  0.154-  31 1.54  13 1.72
  55  0.764  0.538  0.191-  35 1.54  20 1.73
  56  0.943  0.292  0.158-   3 1.56  15 1.70
  57  0.289  0.941  0.850-   6 1.59  10 1.68
  58  0.021  0.322  0.811-  24 1.57   2 1.62
  59  0.994  0.337  0.498-  30 1.53  14 1.72
  60  0.648  0.641  0.519-  26 1.56   4 1.62
  61  0.361  0.010  0.483-  25 1.50  19 1.78
  62  0.666  0.680  0.801-  29 1.50  11 1.78
  63  0.675  0.692  0.180-   7 1.60  20 1.69
  64  0.304  0.005  0.193-  31 1.53  16 1.72
  65  0.013  0.656  0.493-  27 1.54  23 1.73
  66  0.318  0.317  0.831-  34 1.53  17 1.72
  67  0.340  0.335  0.180-  28 1.51  13 1.76
  68  0.703  0.996  0.815-  36 1.50  21 1.77
  69  0.966  0.685  0.207-  35 1.51  12 1.78
  70  0.649  0.981  0.498-  33 1.51  18 1.76
  71  0.352  0.343  0.498-  32 1.55   5 1.64
  72  0.050  0.710  0.832-   9 1.60  22 1.67
  73  0.719  0.068  0.136-  37 1.50   8 1.70
  74  0.112  0.252  0.141-   3 1.57  13 1.70
  75  0.469  0.929  0.814-   6 1.62  21 1.67
  76  0.093  0.531  0.808-  24 1.49  22 1.80
  77  0.227  0.424  0.509-  32 1.50  14 1.78
  78  0.559  0.773  0.512-  33 1.59   4 1.60
  79  0.449  0.220  0.483-  25 1.60   5 1.61
  80  0.871  0.725  0.866-   9 1.62  11 1.67
  81  0.744  0.899  0.125-  37 1.50   7 1.72
  82  0.234  0.114  0.865-  34 1.49  10 1.79
  83  0.907  0.477  0.185-  35 1.52  15 1.75
  84  0.771  0.563  0.495-  26 1.50  23 1.79
  85  0.540  0.080  0.170-   8 1.59  16 1.70
  86  0.211  0.786  0.532-  27 1.52  19 1.74
  87  0.461  0.552  0.813-  29 1.52  17 1.73
  88  0.539  0.455  0.215-  28 1.50  20 1.74
  89  0.899  0.115  0.860-  36 1.54   2 1.63
  90  0.110  0.892  0.143-  31 1.50  12 1.74
  91  0.798  0.209  0.456-  30 1.52  18 1.73
  92  0.012  0.270  0.990-   2 1.58   3 1.64
  93  0.359  0.950  0.674-   6 1.63  19 1.68
  94  0.111  0.426  0.667-  24 1.52  14 1.73
  95  0.543  0.659  0.668-  29 1.59   4 1.59
  96  0.451  0.120  0.337-  25 1.50  16 1.76
  97  0.708  0.739  0.997-   7 1.60  11 1.72
  98  0.260  0.019  0.027-  31 1.52  10 1.77
  99  0.928  0.359  0.342-  30 1.52  15 1.77
 100  0.683  0.602  0.354-  26 1.49  20 1.79
 101  0.079  0.643  0.651-  27 1.51  22 1.78
 102  0.334  0.424  0.652-  32 1.50  17 1.77
 103  0.414  0.315  0.332-  28 1.59   5 1.60
 104  0.751  0.010  0.981-  37 1.59  36 1.59
 105  0.982  0.706  0.008-   9 1.62  12 1.70
 106  0.648  0.051  0.313-   8 1.61  18 1.71
 107  0.582  0.893  0.654-  33 1.51  21 1.76
 108  0.254  0.254  0.995-  34 1.52  13 1.76
 109  0.868  0.548  0.335-  35 1.54  23 1.70
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    2306.6268

  direct lattice vectors                    reciprocal lattice vectors
    13.855173532  0.127175703  0.074813196     0.071790410  0.041935729 -0.000023954
    -6.814260548 11.665360337 -0.132299551    -0.000786796  0.085272856  0.000756008
     0.077840193 -0.125146629 14.196753110    -0.000385649  0.000573667  0.070445813

  length of vectors
    13.855959162 13.510450836 14.197518080     0.083141259  0.085279836  0.070449204

  position of ions in fractional coordinates (direct lattice)
     0.494336164  0.323958866  0.656216266
     0.014837880  0.229875148  0.885888708
     0.999158682  0.234722997  0.101343911
     0.546147925  0.658925851  0.556162604
     0.448476706  0.330278505  0.440700662
     0.345336908  0.893836945  0.777583092
     0.755148632  0.778803582  0.101763017
     0.656753174  0.114252898  0.215457206
     0.993225968  0.758424491  0.904510614
     0.208862389  0.980501122  0.910979594
     0.770531896  0.755696316  0.888596395
     0.982713482  0.774690418  0.110714544
     0.222730335  0.233301951  0.116213882
     0.114747816  0.444673673  0.546407830
     0.875474497  0.343334493  0.226661341
     0.439736057  0.107455304  0.213262332
     0.336118572  0.437257399  0.776732707
     0.668659934  0.095368400  0.427965036
     0.339786811  0.900872566  0.562295155
     0.668202425  0.576400776  0.229325084
     0.565992611  0.898737326  0.776723626
     0.128199095  0.671188871  0.769726490
     0.885680535  0.548065359  0.453196002
     0.115001388  0.439670514  0.773239855
     0.457564414  0.114163118  0.441579046
     0.672939845  0.563122664  0.453429998
     0.112338068  0.667525798  0.549021871
     0.439917535  0.337342597  0.222702452
     0.554546371  0.665637417  0.779186820
     0.894579697  0.329649631  0.444638485
     0.215445029  0.002007138  0.127184728
     0.331892962  0.435061299  0.547387078
     0.556699020  0.883366596  0.550020165
     0.232804538  0.220124326  0.891872465
     0.878723262  0.563561313  0.227380473
     0.791745062  0.000875368  0.877599714
     0.781738489  0.016242916  0.089262045
     0.907982938  0.091516530  0.096779810
     0.270670515  0.755541970  0.764387836
     0.225619682  0.456467980  0.809779124
     0.143345047  0.578254934  0.511329971
     0.430604278  0.551876661  0.515665071
     0.569955099  0.132700832  0.472370008
     0.815577592  0.905191921  0.867559486
     0.882341681  0.816422051  0.115392775
     0.067646507  0.896781726  0.913696162
     0.734774426  0.248961176  0.227657151
     0.569231398  0.440895006  0.461079454
     0.460959625  0.244773033  0.184048483
     0.539750483  0.763413017  0.813777818
     0.442039801  0.863495174  0.527155393
     0.863276276  0.415089240  0.489000203
     0.114323887  0.202392003  0.865301663
     0.196168527  0.101875885  0.154411173
     0.764210266  0.537998021  0.190926079
     0.943159363  0.292474284  0.157907361
     0.289441539  0.941425577  0.849820244
     0.021317181  0.322333517  0.811241919
     0.993603503  0.336826146  0.497960021
     0.647757105  0.641482925  0.518781976
     0.361161658  0.009974236  0.483023208
     0.666439441  0.680415627  0.801250611
     0.674640010  0.692328364  0.179582468
     0.303940152  0.005243857  0.193127147
     0.013056206  0.655744941  0.492621682
     0.317531393  0.316704513  0.830953141
     0.339732160  0.335109804  0.179799115
     0.703003819  0.995663946  0.814675084
     0.965593358  0.684771296  0.206502960
     0.649216703  0.981031327  0.497820749
     0.351648144  0.343170329  0.497607338
     0.049675185  0.710389780  0.832254142
     0.718972872  0.067748400  0.136238829
     0.112092316  0.251773429  0.140707311
     0.469116643  0.929255971  0.814192678
     0.092817057  0.531224846  0.808279259
     0.226503427  0.423875623  0.509499744
     0.559267778  0.773124587  0.512339670
     0.448628115  0.220472882  0.482967927
     0.871422762  0.725402887  0.865571001
     0.744345118  0.898573552  0.124520540
     0.234146096  0.113706335  0.865231472
     0.907172563  0.476924522  0.185016304
     0.771448971  0.562747530  0.495428178
     0.539567124  0.080354406  0.169838739
     0.210534466  0.785688040  0.532140455
     0.460650291  0.552324506  0.812521508
     0.538952647  0.454674275  0.215275660
     0.898814071  0.114641870  0.859603655
     0.109660511  0.891792179  0.142603700
     0.798252656  0.208938358  0.455808176
     0.011807977  0.270415286  0.990487445
     0.358656914  0.950155053  0.674208806
     0.111041459  0.426083806  0.666717668
     0.543006563  0.659369406  0.667951360
     0.450909594  0.119944643  0.336622894
     0.708425884  0.739029109  0.997250141
     0.260371756  0.018512622  0.027105325
     0.927561159  0.359230983  0.342302626
     0.683158378  0.602044558  0.354230664
     0.078936335  0.643333946  0.651389495
     0.334026132  0.423763277  0.652382815
     0.413873131  0.315495984  0.332238112
     0.750866466  0.009612759  0.981199539
     0.982429356  0.706448371  0.008425328
     0.647812163  0.051455649  0.312593704
     0.581610271  0.893056942  0.654000382
     0.253750569  0.254490373  0.995098135
     0.868148059  0.547828307  0.334532967

  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)
     0.071790410  0.041935729 -0.000023954     1.000000000  0.000000000 -0.000000000
    -0.000786796  0.085272856  0.000756008    -0.000000000  1.000000000 -0.000000000
    -0.000385649  0.000573667  0.070445813    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083141259  0.085279836  0.070449204

  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 = 635040
   max r-space proj   IRMAX =   2861   max aug-charges    IRDMAX=  10350
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.08, 10.34, 10.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.16, 20.67, 21.08 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.  27.67 26.98 28.36*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-04   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     =    4 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   =      0    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=  -0.439E-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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      21.16       142.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.136145  2.147003 17.562753  1.290826
  Thomas-Fermi vector in A             =   2.272850
 
 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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2   -1   -1   -1   -1
   U (eV)           for each species LDAUU =   0.0  0.0  0.0  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0  0.0
 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 :     2306.63
      direct lattice vectors                 reciprocal lattice vectors
    13.855173532  0.127175703  0.074813196     0.071790410  0.041935729 -0.000023954
    -6.814260548 11.665360337 -0.132299551    -0.000786796  0.085272856  0.000756008
     0.077840193 -0.125146629 14.196753110    -0.000385649  0.000573667  0.070445813

  length of vectors
    13.855959162 13.510450836 14.197518080     0.083141259  0.085279836  0.070449204


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2309.98
      direct lattice vectors                 reciprocal lattice vectors
    13.864456174  0.125001432  0.073655176     0.071749014  0.041928074 -0.000028883
    -6.820735478 11.671829381 -0.128615234    -0.000772352  0.085233104  0.000732868
     0.076667231 -0.121413376 14.201261041    -0.000379123  0.000554462  0.070423069

  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) 
   0.49433616  0.32395887  0.65621627
   0.01483788  0.22987515  0.88588871
   0.99915868  0.23472300  0.10134391
   0.54614793  0.65892585  0.55616260
   0.44847671  0.33027851  0.44070066
   0.34533691  0.89383695  0.77758309
   0.75514863  0.77880358  0.10176302
   0.65675317  0.11425290  0.21545721
   0.99322597  0.75842449  0.90451061
   0.20886239  0.98050112  0.91097959
   0.77053190  0.75569632  0.88859639
   0.98271348  0.77469042  0.11071454
   0.22273033  0.23330195  0.11621388
   0.11474782  0.44467367  0.54640783
   0.87547450  0.34333449  0.22666134
   0.43973606  0.10745530  0.21326233
   0.33611857  0.43725740  0.77673271
   0.66865993  0.09536840  0.42796504
   0.33978681  0.90087257  0.56229515
   0.66820242  0.57640078  0.22932508
   0.56599261  0.89873733  0.77672363
   0.12819910  0.67118887  0.76972649
   0.88568054  0.54806536  0.45319600
   0.11500139  0.43967051  0.77323985
   0.45756441  0.11416312  0.44157905
   0.67293984  0.56312266  0.45343000
   0.11233807  0.66752580  0.54902187
   0.43991753  0.33734260  0.22270245
   0.55454637  0.66563742  0.77918682
   0.89457970  0.32964963  0.44463849
   0.21544503  0.00200714  0.12718473
   0.33189296  0.43506130  0.54738708
   0.55669902  0.88336660  0.55002017
   0.23280454  0.22012433  0.89187247
   0.87872326  0.56356131  0.22738047
   0.79174506  0.00087537  0.87759971
   0.78173849  0.01624292  0.08926204
   0.90798294  0.09151653  0.09677981
   0.27067052  0.75554197  0.76438784
   0.22561968  0.45646798  0.80977912
   0.14334505  0.57825493  0.51132997
   0.43060428  0.55187666  0.51566507
   0.56995510  0.13270083  0.47237001
   0.81557759  0.90519192  0.86755949
   0.88234168  0.81642205  0.11539278
   0.06764651  0.89678173  0.91369616
   0.73477443  0.24896118  0.22765715
   0.56923140  0.44089501  0.46107945
   0.46095963  0.24477303  0.18404848
   0.53975048  0.76341302  0.81377782
   0.44203980  0.86349517  0.52715539
   0.86327628  0.41508924  0.48900020
   0.11432389  0.20239200  0.86530166
   0.19616853  0.10187589  0.15441117
   0.76421027  0.53799802  0.19092608
   0.94315936  0.29247428  0.15790736
   0.28944154  0.94142558  0.84982024
   0.02131718  0.32233352  0.81124192
   0.99360350  0.33682615  0.49796002
   0.64775710  0.64148293  0.51878198
   0.36116166  0.00997424  0.48302321
   0.66643944  0.68041563  0.80125061
   0.67464001  0.69232836  0.17958247
   0.30394015  0.00524386  0.19312715
   0.01305621  0.65574494  0.49262168
   0.31753139  0.31670451  0.83095314
   0.33973216  0.33510980  0.17979911
   0.70300382  0.99566395  0.81467508
   0.96559336  0.68477130  0.20650296
   0.64921670  0.98103133  0.49782075
   0.35164814  0.34317033  0.49760734
   0.04967519  0.71038978  0.83225414
   0.71897287  0.06774840  0.13623883
   0.11209232  0.25177343  0.14070731
   0.46911664  0.92925597  0.81419268
   0.09281706  0.53122485  0.80827926
   0.22650343  0.42387562  0.50949974
   0.55926778  0.77312459  0.51233967
   0.44862812  0.22047288  0.48296793
   0.87142276  0.72540289  0.86557100
   0.74434512  0.89857355  0.12452054
   0.23414610  0.11370633  0.86523147
   0.90717256  0.47692452  0.18501630
   0.77144897  0.56274753  0.49542818
   0.53956712  0.08035441  0.16983874
   0.21053447  0.78568804  0.53214046
   0.46065029  0.55232451  0.81252151
   0.53895265  0.45467427  0.21527566
   0.89881407  0.11464187  0.85960365
   0.10966051  0.89179218  0.14260370
   0.79825266  0.20893836  0.45580818
   0.01180798  0.27041529  0.99048745
   0.35865691  0.95015505  0.67420881
   0.11104146  0.42608381  0.66671767
   0.54300656  0.65936941  0.66795136
   0.45090959  0.11994464  0.33662289
   0.70842588  0.73902911  0.99725014
   0.26037176  0.01851262  0.02710533
   0.92756116  0.35923098  0.34230263
   0.68315838  0.60204456  0.35423066
   0.07893634  0.64333395  0.65138950
   0.33402613  0.42376328  0.65238282
   0.41387313  0.31549598  0.33223811
   0.75086647  0.00961276  0.98119954
   0.98242936  0.70644837  0.00842533
   0.64781216  0.05145565  0.31259370
   0.58161027  0.89305694  0.65400038
   0.25375057  0.25449037  0.99509814
   0.86814806  0.54782831  0.33453297
 
 position of ions in cartesian coordinates  (Angst):
   4.69265322  3.75984121  9.31026358
  -1.29188999  2.57259746 12.54744096
  12.25194190  2.85251420  1.48245099
   3.12017366  7.68646235  7.84938665
   3.99742303  3.85470091  6.24637478
  -1.24560783 10.37353661 10.94673671
   5.16366607  9.16832568  1.39816414
   8.33765141  1.38936053  3.09281096
   8.66362333  8.86041274 12.81508105
  -3.71665464 11.35045509 12.81885819
   5.59551006  8.80225792 12.57285130
   8.34534152  9.14816461  1.54281578
   1.50523327  2.73533344  1.63565721
  -1.39773888  5.13349066  7.70697159
   9.80792375  4.08809376  3.23792914
   5.37699133  1.28273952  3.04631445
   1.73785632  5.04630575 10.99437963
   8.64784718  1.14398566  6.11312135
  -1.38720599 10.48184638  7.88900099
   5.34816619  6.78020260  3.22940440
   1.77815585 10.45887092 10.95039473
  -2.73751947  7.74963517 10.84840994
   8.57187422  6.44930099  6.42766354
  -1.34247610  5.04677199 10.92793073
   5.59606973  1.33468285  6.28811682
   5.52172885  6.59786516  6.41307763
  -2.94949531  7.73250741  7.71441897
   3.81372864  3.96329931  3.14993309
   3.20816147  7.73791254 11.01534676
  10.18284922  3.90360552  6.33573667
   2.98125119  0.03489662  1.82146277
   1.67642226  5.04885189  7.73839076
   1.73648505 10.30675507  7.73327992
   1.79498628  2.48582183 12.64998769
   8.35230900  6.65744214  3.21924562
  11.03211277  0.00107358 12.51818364
  10.72738713  0.27772677  1.32356664
  11.96417705  1.17093500  1.42978058
  -1.33877278  8.75243148 10.77211725
   0.07854146  5.25221568 11.45272312
  -1.91450726  6.69979096  7.19344660
   2.24560511  6.42806877  7.27997155
   7.02933813  1.56137195  6.73120428
   5.19928647 10.55453944 12.25778732
   6.67066672  9.62162882  1.59620127
  -5.10252796 10.35553898 12.85793585
   8.50166174  2.96917676  3.25402574
   4.91831686  5.15788898  6.53008698
   4.73305475  2.89095544  2.61499337
   2.33958602  8.87228952 11.49238403
   0.28149093 10.06322736  7.40272534
   9.17038025  4.89075659  6.95188348
   0.27218069  2.26722528 12.26625064
   2.03575955  1.19404274  2.19333516
   6.93706888  6.34923600  2.69652652
  11.08693220  3.51200330  2.27363837
  -2.33870624 10.91252638 11.96179205
  -1.83796409  3.66132346 11.47595146
  11.51008913  3.99324258  7.09918818
   4.64393739  7.50058463  7.32861251
   4.97358902  0.10183532  6.88306130
   4.65947425  7.92177456 11.33499689
   4.64352729  8.13958351  2.50836520
   4.19044359  0.07565607  2.76382340
  -4.24917511  7.58951152  6.90785041
   2.30602704  3.63086356 11.77869226
   2.43751811  3.92988104  2.53364521
   3.01894083 11.60222987 11.48660911
   8.72832774  8.08506078  2.91331573
   2.34875748 11.46434794  6.98621824
   2.57242788  3.98565277  7.04531516
  -4.08773992  8.18911644 11.72503869
   9.51044352  0.86469555  1.97897460
  -0.15163858  2.93367414  1.97266342
   0.23087711 10.79787252 11.47104841
  -2.27099146  6.10757990 11.41160422
   0.28950491  4.90970544  7.19410896
   2.52036037  9.02578458  7.21311638
   4.75105504  2.56850840  6.86097126
   7.19800553  8.46458657 12.25752125
   4.19960917 10.56126356  1.70459332
   2.53665998  1.24792226 12.28595151
   9.33354704  5.65571254  2.63140237
   6.89241530  6.60076111  7.01673484
   6.94146055  0.98472818  2.44089454
  -2.39546954  9.12551338  7.46647124
   2.68195346  6.39996358 11.49655768
   4.38577058  5.34553991  3.03638297
  11.73893707  1.34406954 12.25565695
  -4.54643855 10.39917689  1.91472986
   9.67164886  2.48181671  6.50307352
  -1.60197891  3.03203728 14.02681329
  -1.45286976 11.04513855  9.47270315
  -1.31304995  4.90110544  9.41716279
   3.08232869  7.67724710  9.43613032
   5.45629941  1.41441501  4.79681749
   4.85705280  8.58633292 14.11294043
   3.48345592  0.24567723  0.40183764
  10.43027221  4.26568409  4.88145359
   5.39036277  7.06561708  5.00038431
  -3.23946422  7.43324188  9.16840853
   1.79113824  4.90418782  9.23064363
   3.61027369  3.69143046  4.70592564
  10.41425811  0.08483445 13.98475056
   8.79846177  8.36486155  0.09964817
   8.64925009  0.64351461  4.47947298
   2.02369606 10.40995178  9.21004304
   1.85905309  2.87645964 14.11247747
   8.32133730  6.45915627  4.74175344
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77017

 maximum and minimum number of plane-waves per node :      1932     1922

 maximum number of plane-waves:     77017
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      46687.10 KBytes
  max/ min on nodes  :       1816.12       1026.95


 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    56663. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7464. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
     INWAV:  cpu time      2.9208: real time      2.9282
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          415
 Maximum index for augmentation-charges          343 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.5405: real time      0.5426
    SETDIJ:  cpu time      1.7479: real time      1.7523
    TRIAL :  cpu time      3.4489: real time      3.4608
    CORREC:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.7463: real time      5.7652

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.1004965E+04  (-0.1904179E-03)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2221949 magnetization       0.0689946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63920.95039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47844583
  PAW double counting   =     84602.18299581   -92034.86204200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47063679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96519419 eV

  energy without entropy =    -1004.96519419  energy(sigma->0) =    -1004.96519419


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




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


    TRIAL :  cpu time      2.7265: real time      2.7330
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7276: real time      2.7344

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.7901328E-04  (-0.7901205E-04)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2221949 magnetization       0.0689946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63920.95039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47844583
  PAW double counting   =     84602.18299581   -92034.86204200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47071580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96527321 eV

  energy without entropy =    -1004.96527321  energy(sigma->0) =    -1004.96527321


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




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


    TRIAL :  cpu time      2.3755: real time      2.3811
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3768: real time      2.3825

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.8742034E-05  (-0.8742355E-05)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2221949 magnetization       0.0689946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63920.95039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47844583
  PAW double counting   =     84602.18299581   -92034.86204200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47072455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96528195 eV

  energy without entropy =    -1004.96528195  energy(sigma->0) =    -1004.96528195


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




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


    TRIAL :  cpu time      2.0639: real time      2.0688
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0653: real time      2.0703

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.1783643E-05  (-0.1783143E-05)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2221949 magnetization       0.0689946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63920.95039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47844583
  PAW double counting   =     84602.18299581   -92034.86204200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47072633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96528373 eV

  energy without entropy =    -1004.96528373  energy(sigma->0) =    -1004.96528373


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




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


    TRIAL :  cpu time      1.8124: real time      1.8167
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      1.9574: real time      1.9621

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.4641770E-06  (-0.4641267E-06)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377055 magnetization       0.0689915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63920.95039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47844583
  PAW double counting   =     84602.18299581   -92034.86204200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47072679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96528420 eV

  energy without entropy =    -1004.96528420  energy(sigma->0) =    -1004.96528420


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




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


    POTLOK:  cpu time      0.4393: real time      0.4404
    SETDIJ:  cpu time      1.7580: real time      1.7622
    TRIAL :  cpu time      1.8785: real time      1.8842
    CORREC:  cpu time      3.2582: real time      3.2666
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4834: real time      7.5031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981214E-03  (-0.3471039E-06)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377134 magnetization       0.0689910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63921.20023347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50372990
  PAW double counting   =     84598.33670150   -92031.66278330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.59933968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96548232 eV

  energy without entropy =    -1004.96548232  energy(sigma->0) =    -1004.96548232


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




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


    POTLOK:  cpu time      0.5135: real time      0.5147
    SETDIJ:  cpu time      1.8267: real time      1.8311
    TRIAL :  cpu time      1.9346: real time      1.9394
    CORREC:  cpu time      3.2824: real time      3.2905
    EDDIAG:  cpu time      0.5366: real time      0.5383
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      8.2437: real time      8.2642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5108741E-06  (-0.3119924E-06)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377204 magnetization       0.0689906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.37469170
  Ewald energy   TEWEN  =     -5690.99509057
  -Hartree energ DENC   =    -63921.20351462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50385332
  PAW double counting   =     84598.34109769   -92031.66840302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.59495893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96548283 eV

  energy without entropy =    -1004.96548283  energy(sigma->0) =    -1004.96548283


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


  average scaling for gradient   0.8547


 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 -86.5673       2 -54.2240       3 -52.7832       4 -55.0422       5 -55.1159
       6 -50.7782       7 -51.9583       8 -52.2636       9 -50.2691      10-103.9100
      11-104.7408      12-103.9913      13-105.4071      14-106.1335      15-104.7592
      16-105.3309      17-106.4616      18-105.6133      19-105.2495      20-105.5316
      21-105.4760      22-104.1867      23-105.9024      24 -85.3609      25 -85.4974
      26 -86.4304      27 -84.6420      28 -85.5083      29 -85.5871      30 -84.8249
      31 -84.0086      32 -86.6818      33 -85.5333      34 -85.2352      35 -84.2883
      36 -86.0899      37 -86.2416      38-126.4149      39-122.9104      40-125.6704
      41-125.1250      42-127.5035      43-125.5584      44-125.6503      45-123.3607
      46-122.4930      47-123.7635      48-127.4344      49-125.4567      50-125.5494
      51-125.4973      52-125.1463      53-126.3896      54-124.5375      55-124.7253
      56-124.0593      57-122.7056      58-126.4041      59-125.1795      60-127.2854
      61-125.4129      62-125.3628      63-123.7753      64-124.4490      65-125.0153
      66-125.5568      67-125.4218      68-125.8204      69-124.2836      70-125.4995
      71-127.3851      72-122.5340      73-126.3141      74-124.2110      75-123.1496
      76-125.0092      77-126.3643      78-126.8088      79-126.8639      80-122.6871
      81-126.1343      82-124.8334      83-124.4949      84-126.1209      85-123.8076
      86-124.9294      87-125.8042      88-125.5855      89-126.8874      90-124.1818
      91-125.1776      92-125.6386      93-123.0767      94-125.6964      95-127.0005
      96-125.5338      97-123.6096      98-124.1783      99-124.8975     100-126.1133
     101-124.5852     102-126.6582     103-126.8459     104-127.3191     105-122.2855
     106-123.9800     107-125.6294     108-125.4305     109-124.9442
 
 
 
 E-fermi :   0.2468     XC(G=0):  -6.6619     alpha+bet : -6.0968

 Fermi energy:         0.2467842363

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0721      1.00000
      2    -140.9902      1.00000
      3    -140.1739      1.00000
      4    -138.7167      1.00000
      5    -138.2001      1.00000
      6    -137.8906      1.00000
      7    -136.7120      1.00000
      8    -136.2004      1.00000
      9    -113.8857      1.00000
     10    -107.2863      1.00000
     11    -106.9594      1.00000
     12    -106.7270      1.00000
     13    -106.4362      1.00000
     14    -106.3561      1.00000
     15    -106.2968      1.00000
     16    -106.2309      1.00000
     17    -106.1517      1.00000
     18    -106.0733      1.00000
     19    -105.5819      1.00000
     20    -105.5634      1.00000
     21    -105.0087      1.00000
     22    -104.8154      1.00000
     23    -104.7322      1.00000
     24     -95.3136      1.00000
     25     -95.2908      1.00000
     26     -95.2721      1.00000
     27     -95.2290      1.00000
     28     -95.2145      1.00000
     29     -95.1849      1.00000
     30     -94.4109      1.00000
     31     -94.3948      1.00000
     32     -94.3655      1.00000
     33     -92.9902      1.00000
     34     -92.9304      1.00000
     35     -92.8704      1.00000
     36     -92.4875      1.00000
     37     -92.3849      1.00000
     38     -92.3711      1.00000
     39     -92.1781      1.00000
     40     -92.0753      1.00000
     41     -92.0657      1.00000
     42     -90.9367      1.00000
     43     -90.9263      1.00000
     44     -90.9184      1.00000
     45     -90.4204      1.00000
     46     -90.4152      1.00000
     47     -90.4050      1.00000
     48     -69.8135      1.00000
     49     -69.7925      1.00000
     50     -69.7754      1.00000
     51     -67.0443      1.00000
     52     -67.0078      1.00000
     53     -66.9923      1.00000
     54     -66.7173      1.00000
     55     -66.6763      1.00000
     56     -66.6680      1.00000
     57     -66.4822      1.00000
     58     -66.4512      1.00000
     59     -66.4318      1.00000
     60     -66.1931      1.00000
     61     -66.1689      1.00000
     62     -66.1326      1.00000
     63     -66.1271      1.00000
     64     -66.0902      1.00000
     65     -66.0568      1.00000
     66     -66.0515      1.00000
     67     -66.0337      1.00000
     68     -65.9792      1.00000
     69     -65.9680      1.00000
     70     -65.9660      1.00000
     71     -65.9307      1.00000
     72     -65.9265      1.00000
     73     -65.8851      1.00000
     74     -65.8376      1.00000
     75     -65.8284      1.00000
     76     -65.8111      1.00000
     77     -65.7545      1.00000
     78     -65.3448      1.00000
     79     -65.3284      1.00000
     80     -65.3090      1.00000
     81     -65.3028      1.00000
     82     -65.2933      1.00000
     83     -65.2243      1.00000
     84     -64.7815      1.00000
     85     -64.7476      1.00000
     86     -64.6812      1.00000
     87     -64.5796      1.00000
     88     -64.5447      1.00000
     89     -64.5066      1.00000
     90     -64.5045      1.00000
     91     -64.4646      1.00000
     92     -64.4088      1.00000
     93     -26.1974      1.00000
     94     -25.9728      1.00000
     95     -25.7961      1.00000
     96     -25.2431      1.00000
     97     -25.0875      1.00000
     98     -25.0208      1.00000
     99     -24.9192      1.00000
    100     -24.8376      1.00000
    101     -24.8304      1.00000
    102     -24.5759      1.00000
    103     -24.3366      1.00000
    104     -24.1234      1.00000
    105     -23.8900      1.00000
    106     -23.8706      1.00000
    107     -23.7770      1.00000
    108     -23.7319      1.00000
    109     -23.6851      1.00000
    110     -23.4142      1.00000
    111     -23.3516      1.00000
    112     -23.2662      1.00000
    113     -23.1851      1.00000
    114     -23.1831      1.00000
    115     -23.1150      1.00000
    116     -23.0829      1.00000
    117     -23.0703      1.00000
    118     -22.9696      1.00000
    119     -22.9069      1.00000
    120     -22.8592      1.00000
    121     -22.8499      1.00000
    122     -22.5951      1.00000
    123     -22.4966      1.00000
    124     -22.4108      1.00000
    125     -22.3263      1.00000
    126     -22.2923      1.00000
    127     -22.2743      1.00000
    128     -22.2470      1.00000
    129     -22.2082      1.00000
    130     -22.1831      1.00000
    131     -22.1062      1.00000
    132     -22.0789      1.00000
    133     -22.0494      1.00000
    134     -22.0249      1.00000
    135     -21.9465      1.00000
    136     -21.7767      1.00000
    137     -21.7513      1.00000
    138     -21.7409      1.00000
    139     -21.5924      1.00000
    140     -21.5456      1.00000
    141     -21.4949      1.00000
    142     -21.3480      1.00000
    143     -21.2717      1.00000
    144     -21.2242      1.00000
    145     -21.1248      1.00000
    146     -21.0763      1.00000
    147     -20.9792      1.00000
    148     -20.9089      1.00000
    149     -20.8516      1.00000
    150     -20.8207      1.00000
    151     -20.6827      1.00000
    152     -20.3818      1.00000
    153     -20.3269      1.00000
    154     -20.0932      1.00000
    155     -19.9425      1.00000
    156     -19.9330      1.00000
    157     -19.8423      1.00000
    158     -19.5801      1.00000
    159     -19.2586      1.00000
    160     -19.0833      1.00000
    161     -18.9339      1.00000
    162     -18.7771      1.00000
    163     -18.6300      1.00000
    164     -18.4710      1.00000
    165     -14.7574      1.00000
    166     -14.4593      1.00000
    167     -13.8344      1.00000
    168     -13.5777      1.00000
    169     -13.3649      1.00000
    170     -12.7705      1.00000
    171     -12.5751      1.00000
    172     -12.4755      1.00000
    173     -12.3400      1.00000
    174     -12.1398      1.00000
    175     -11.8974      1.00000
    176     -11.6675      1.00000
    177     -11.5316      1.00000
    178     -11.4342      1.00000
    179     -11.2374      1.00000
    180     -11.1859      1.00000
    181     -11.1492      1.00000
    182     -10.9244      1.00000
    183     -10.7553      1.00000
    184     -10.6902      1.00000
    185     -10.5815      1.00000
    186     -10.5366      1.00000
    187     -10.3335      1.00000
    188     -10.2441      1.00000
    189     -10.1463      1.00000
    190     -10.0762      1.00000
    191      -9.9420      1.00000
    192      -9.8741      1.00000
    193      -9.8166      1.00000
    194      -9.7534      1.00000
    195      -9.7391      1.00000
    196      -9.6530      1.00000
    197      -9.6159      1.00000
    198      -9.5080      1.00000
    199      -9.3999      1.00000
    200      -9.3312      1.00000
    201      -9.1481      1.00000
    202      -9.0864      1.00000
    203      -9.0276      1.00000
    204      -8.9423      1.00000
    205      -8.9074      1.00000
    206      -8.8596      1.00000
    207      -8.8358      1.00000
    208      -8.7677      1.00000
    209      -8.7363      1.00000
    210      -8.6264      1.00000
    211      -8.5803      1.00000
    212      -8.4932      1.00000
    213      -8.4148      1.00000
    214      -8.3755      1.00000
    215      -8.3119      1.00000
    216      -8.2545      1.00000
    217      -8.1203      1.00000
    218      -8.0767      1.00000
    219      -8.0493      1.00000
    220      -8.0244      1.00000
    221      -7.9779      1.00000
    222      -7.9274      1.00000
    223      -7.7594      1.00000
    224      -7.7267      1.00000
    225      -7.6948      1.00000
    226      -7.6021      1.00000
    227      -7.5585      1.00000
    228      -7.5292      1.00000
    229      -7.4776      1.00000
    230      -7.3898      1.00000
    231      -7.3558      1.00000
    232      -7.2833      1.00000
    233      -7.2344      1.00000
    234      -7.2082      1.00000
    235      -7.1117      1.00000
    236      -7.0808      1.00000
    237      -7.0141      1.00000
    238      -7.0030      1.00000
    239      -6.9637      1.00000
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    243      -6.7472      1.00000
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    245      -6.7061      1.00000
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    411       6.0268      0.00000
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    418       6.3882      0.00000
    419       6.4318      0.00000
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    450       7.4804      0.00000
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    520       9.7086      0.00000
 Fermi energy:         0.2467842363

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0720      1.00000
      2    -140.9901      1.00000
      3    -140.1739      1.00000
      4    -138.7167      1.00000
      5    -138.2001      1.00000
      6    -137.8906      1.00000
      7    -136.7120      1.00000
      8    -136.2003      1.00000
      9    -113.8064      1.00000
     10    -107.2864      1.00000
     11    -106.9594      1.00000
     12    -106.7270      1.00000
     13    -106.4362      1.00000
     14    -106.3561      1.00000
     15    -106.2968      1.00000
     16    -106.2309      1.00000
     17    -106.1517      1.00000
     18    -106.0734      1.00000
     19    -105.5819      1.00000
     20    -105.5634      1.00000
     21    -105.0087      1.00000
     22    -104.8154      1.00000
     23    -104.7322      1.00000
     24     -95.3134      1.00000
     25     -95.2907      1.00000
     26     -95.2720      1.00000
     27     -95.2289      1.00000
     28     -95.2144      1.00000
     29     -95.1849      1.00000
     30     -94.4109      1.00000
     31     -94.3949      1.00000
     32     -94.3655      1.00000
     33     -92.9902      1.00000
     34     -92.9304      1.00000
     35     -92.8704      1.00000
     36     -92.4875      1.00000
     37     -92.3848      1.00000
     38     -92.3711      1.00000
     39     -92.1781      1.00000
     40     -92.0753      1.00000
     41     -92.0657      1.00000
     42     -90.9366      1.00000
     43     -90.9263      1.00000
     44     -90.9184      1.00000
     45     -90.4204      1.00000
     46     -90.4152      1.00000
     47     -90.4050      1.00000
     48     -69.7768      1.00000
     49     -69.7250      1.00000
     50     -69.7098      1.00000
     51     -67.0444      1.00000
     52     -67.0080      1.00000
     53     -66.9923      1.00000
     54     -66.7173      1.00000
     55     -66.6763      1.00000
     56     -66.6680      1.00000
     57     -66.4822      1.00000
     58     -66.4512      1.00000
     59     -66.4318      1.00000
     60     -66.1931      1.00000
     61     -66.1689      1.00000
     62     -66.1326      1.00000
     63     -66.1271      1.00000
     64     -66.0902      1.00000
     65     -66.0568      1.00000
     66     -66.0516      1.00000
     67     -66.0337      1.00000
     68     -65.9793      1.00000
     69     -65.9680      1.00000
     70     -65.9661      1.00000
     71     -65.9307      1.00000
     72     -65.9266      1.00000
     73     -65.8852      1.00000
     74     -65.8376      1.00000
     75     -65.8285      1.00000
     76     -65.8111      1.00000
     77     -65.7545      1.00000
     78     -65.3448      1.00000
     79     -65.3284      1.00000
     80     -65.3090      1.00000
     81     -65.3028      1.00000
     82     -65.2933      1.00000
     83     -65.2243      1.00000
     84     -64.7815      1.00000
     85     -64.7476      1.00000
     86     -64.6812      1.00000
     87     -64.5795      1.00000
     88     -64.5447      1.00000
     89     -64.5066      1.00000
     90     -64.5045      1.00000
     91     -64.4646      1.00000
     92     -64.4088      1.00000
     93     -26.2043      1.00000
     94     -25.9728      1.00000
     95     -25.8027      1.00000
     96     -25.2470      1.00000
     97     -25.0941      1.00000
     98     -25.0211      1.00000
     99     -24.9202      1.00000
    100     -24.8379      1.00000
    101     -24.8359      1.00000
    102     -24.5780      1.00000
    103     -24.3441      1.00000
    104     -24.1235      1.00000
    105     -23.8911      1.00000
    106     -23.8793      1.00000
    107     -23.7848      1.00000
    108     -23.7327      1.00000
    109     -23.6874      1.00000
    110     -23.4146      1.00000
    111     -23.3585      1.00000
    112     -23.2663      1.00000
    113     -23.1931      1.00000
    114     -23.1856      1.00000
    115     -23.1170      1.00000
    116     -23.0914      1.00000
    117     -23.0704      1.00000
    118     -22.9709      1.00000
    119     -22.9151      1.00000
    120     -22.8610      1.00000
    121     -22.8506      1.00000
    122     -22.5967      1.00000
    123     -22.4967      1.00000
    124     -22.4136      1.00000
    125     -22.3265      1.00000
    126     -22.2937      1.00000
    127     -22.2746      1.00000
    128     -22.2480      1.00000
    129     -22.2086      1.00000
    130     -22.1840      1.00000
    131     -22.1069      1.00000
    132     -22.0812      1.00000
    133     -22.0497      1.00000
    134     -22.0271      1.00000
    135     -21.9469      1.00000
    136     -21.7767      1.00000
    137     -21.7513      1.00000
    138     -21.7421      1.00000
    139     -21.5925      1.00000
    140     -21.5456      1.00000
    141     -21.4949      1.00000
    142     -21.3480      1.00000
    143     -21.2717      1.00000
    144     -21.2243      1.00000
    145     -21.1248      1.00000
    146     -21.0763      1.00000
    147     -20.9793      1.00000
    148     -20.9089      1.00000
    149     -20.8516      1.00000
    150     -20.8208      1.00000
    151     -20.6827      1.00000
    152     -20.3818      1.00000
    153     -20.3272      1.00000
    154     -20.0933      1.00000
    155     -19.9426      1.00000
    156     -19.9330      1.00000
    157     -19.8423      1.00000
    158     -19.5801      1.00000
    159     -19.2590      1.00000
    160     -19.0839      1.00000
    161     -18.9339      1.00000
    162     -18.7771      1.00000
    163     -18.6300      1.00000
    164     -18.4710      1.00000
    165     -14.7625      1.00000
    166     -14.4594      1.00000
    167     -13.8387      1.00000
    168     -13.5836      1.00000
    169     -13.3656      1.00000
    170     -12.7730      1.00000
    171     -12.5782      1.00000
    172     -12.4833      1.00000
    173     -12.3408      1.00000
    174     -12.1415      1.00000
    175     -11.9024      1.00000
    176     -11.6688      1.00000
    177     -11.5324      1.00000
    178     -11.4391      1.00000
    179     -11.2421      1.00000
    180     -11.1863      1.00000
    181     -11.1495      1.00000
    182     -10.9259      1.00000
    183     -10.7576      1.00000
    184     -10.6913      1.00000
    185     -10.5822      1.00000
    186     -10.5403      1.00000
    187     -10.3356      1.00000
    188     -10.2469      1.00000
    189     -10.1505      1.00000
    190     -10.0783      1.00000
    191      -9.9439      1.00000
    192      -9.8756      1.00000
    193      -9.8194      1.00000
    194      -9.7546      1.00000
    195      -9.7401      1.00000
    196      -9.6535      1.00000
    197      -9.6168      1.00000
    198      -9.5111      1.00000
    199      -9.4015      1.00000
    200      -9.3336      1.00000
    201      -9.1490      1.00000
    202      -9.0873      1.00000
    203      -9.0286      1.00000
    204      -8.9446      1.00000
    205      -8.9082      1.00000
    206      -8.8609      1.00000
    207      -8.8368      1.00000
    208      -8.7687      1.00000
    209      -8.7373      1.00000
    210      -8.6320      1.00000
    211      -8.5841      1.00000
    212      -8.4937      1.00000
    213      -8.4161      1.00000
    214      -8.3763      1.00000
    215      -8.3124      1.00000
    216      -8.2551      1.00000
    217      -8.1214      1.00000
    218      -8.0787      1.00000
    219      -8.0517      1.00000
    220      -8.0260      1.00000
    221      -7.9781      1.00000
    222      -7.9288      1.00000
    223      -7.7707      1.00000
    224      -7.7341      1.00000
    225      -7.6952      1.00000
    226      -7.6070      1.00000
    227      -7.5643      1.00000
    228      -7.5422      1.00000
    229      -7.4797      1.00000
    230      -7.3905      1.00000
    231      -7.3570      1.00000
    232      -7.2839      1.00000
    233      -7.2556      1.00000
    234      -7.2191      1.00000
    235      -7.1185      1.00000
    236      -7.0822      1.00000
    237      -7.0215      1.00000
    238      -7.0062      1.00000
    239      -6.9661      1.00000
    240      -6.9375      1.00000
    241      -6.8407      1.00000
    242      -6.7903      1.00000
    243      -6.7481      1.00000
    244      -6.7430      1.00000
    245      -6.7066      1.00000
    246      -6.6452      1.00000
    247      -6.5633      1.00000
    248      -6.5182      1.00000
    249      -6.4969      1.00000
    250      -6.4201      1.00000
    251      -6.3600      1.00000
    252      -6.3454      1.00000
    253      -6.2764      1.00000
    254      -6.2586      1.00000
    255      -6.2424      1.00000
    256      -6.2004      1.00000
    257      -6.1748      1.00000
    258      -6.1501      1.00000
    259      -6.1203      1.00000
    260      -6.1006      1.00000
    261      -6.0731      1.00000
    262      -6.0339      1.00000
    263      -6.0100      1.00000
    264      -5.9859      1.00000
    265      -5.9384      1.00000
    266      -5.8886      1.00000
    267      -5.8722      1.00000
    268      -5.8243      1.00000
    269      -5.8084      1.00000
    270      -5.7800      1.00000
    271      -5.7271      1.00000
    272      -5.6957      1.00000
    273      -5.6915      1.00000
    274      -5.6650      1.00000
    275      -5.5981      1.00000
    276      -5.5785      1.00000
    277      -5.5548      1.00000
    278      -5.5416      1.00000
    279      -5.5158      1.00000
    280      -5.4842      1.00000
    281      -5.4745      1.00000
    282      -5.4505      1.00000
    283      -5.4094      1.00000
    284      -5.4019      1.00000
    285      -5.3917      1.00000
    286      -5.3325      1.00000
    287      -5.3030      1.00000
    288      -5.2647      1.00000
    289      -5.2198      1.00000
    290      -5.2082      1.00000
    291      -5.1921      1.00000
    292      -5.1854      1.00000
    293      -5.1409      1.00000
    294      -5.0938      1.00000
    295      -5.0667      1.00000
    296      -5.0454      1.00000
    297      -5.0023      1.00000
    298      -4.9746      1.00000
    299      -4.9638      1.00000
    300      -4.9341      1.00000
    301      -4.9210      1.00000
    302      -4.9102      1.00000
    303      -4.8963      1.00000
    304      -4.8725      1.00000
    305      -4.8091      1.00000
    306      -4.7528      1.00000
    307      -4.7276      1.00000
    308      -4.7006      1.00000
    309      -4.6178      1.00000
    310      -4.6009      1.00000
    311      -4.5995      1.00000
    312      -4.5749      1.00000
    313      -4.5514      1.00000
    314      -4.5150      1.00000
    315      -4.4699      1.00000
    316      -4.4491      1.00000
    317      -4.4114      1.00000
    318      -4.4002      1.00000
    319      -4.3887      1.00000
    320      -4.3650      1.00000
    321      -4.3070      1.00000
    322      -4.2827      1.00000
    323      -4.2549      1.00000
    324      -4.2201      1.00000
    325      -4.2018      1.00000
    326      -4.1820      1.00000
    327      -4.1518      1.00000
    328      -4.1370      1.00000
    329      -4.1069      1.00000
    330      -4.0888      1.00000
    331      -4.0389      1.00000
    332      -4.0090      1.00000
    333      -3.9265      1.00000
    334      -3.9041      1.00000
    335      -3.8519      1.00000
    336      -3.8408      1.00000
    337      -3.8020      1.00000
    338      -3.7962      1.00000
    339      -3.7785      1.00000
    340      -3.7524      1.00000
    341      -3.7398      1.00000
    342      -3.7098      1.00000
    343      -3.6483      1.00000
    344      -3.5810      1.00000
    345      -3.5556      1.00000
    346      -3.5258      1.00000
    347      -3.4922      1.00000
    348      -3.4564      1.00000
    349      -3.4015      1.00000
    350      -3.3200      1.00000
    351      -3.2873      1.00000
    352      -3.2356      1.00000
    353      -3.2004      1.00000
    354      -3.1894      1.00000
    355      -3.1315      1.00000
    356      -3.0735      1.00000
    357      -3.0499      1.00000
    358      -3.0240      1.00000
    359      -2.9833      1.00000
    360      -2.9257      1.00000
    361      -2.9104      1.00000
    362      -2.8794      1.00000
    363      -2.8281      1.00000
    364      -2.7940      1.00000
    365      -2.7436      1.00000
    366      -2.7158      1.00000
    367      -2.7062      1.00000
    368      -2.5770      1.00000
    369      -2.5290      1.00000
    370      -2.5167      1.00000
    371      -2.4261      1.00000
    372      -2.3239      1.00000
    373      -2.2792      1.00000
    374      -2.1413      1.00000
    375      -1.8256      1.00000
    376      -1.7213      1.00000
    377      -1.6842      1.00000
    378      -1.4619      1.00000
    379      -1.2751      1.00000
    380      -1.1287      1.00000
    381      -0.5809      1.00000
    382      -0.5506      1.00000
    383      -0.5251      1.00000
    384      -0.5060      1.00000
    385      -0.4910      1.00000
    386      -0.1861      1.00000
    387       3.2824      0.00000
    388       3.8192      0.00000
    389       3.8550      0.00000
    390       4.0478      0.00000
    391       4.2959      0.00000
    392       4.6125      0.00000
    393       4.6884      0.00000
    394       4.8740      0.00000
    395       4.9341      0.00000
    396       4.9999      0.00000
    397       5.0761      0.00000
    398       5.1995      0.00000
    399       5.2482      0.00000
    400       5.4073      0.00000
    401       5.4749      0.00000
    402       5.5048      0.00000
    403       5.5719      0.00000
    404       5.5956      0.00000
    405       5.7174      0.00000
    406       5.7230      0.00000
    407       5.8068      0.00000
    408       5.8246      0.00000
    409       5.8607      0.00000
    410       5.9089      0.00000
    411       5.9963      0.00000
    412       6.0363      0.00000
    413       6.0611      0.00000
    414       6.1091      0.00000
    415       6.1777      0.00000
    416       6.2023      0.00000
    417       6.2896      0.00000
    418       6.3328      0.00000
    419       6.4136      0.00000
    420       6.4354      0.00000
    421       6.4517      0.00000
    422       6.4975      0.00000
    423       6.5642      0.00000
    424       6.5774      0.00000
    425       6.6447      0.00000
    426       6.6720      0.00000
    427       6.7178      0.00000
    428       6.7845      0.00000
    429       6.8227      0.00000
    430       6.8384      0.00000
    431       6.8821      0.00000
    432       6.9477      0.00000
    433       6.9665      0.00000
    434       6.9931      0.00000
    435       7.0321      0.00000
    436       7.0516      0.00000
    437       7.1006      0.00000
    438       7.1531      0.00000
    439       7.1930      0.00000
    440       7.2216      0.00000
    441       7.2615      0.00000
    442       7.2915      0.00000
    443       7.3349      0.00000
    444       7.3611      0.00000
    445       7.3779      0.00000
    446       7.3969      0.00000
    447       7.4438      0.00000
    448       7.4501      0.00000
    449       7.4621      0.00000
    450       7.4695      0.00000
    451       7.5329      0.00000
    452       7.5591      0.00000
    453       7.5895      0.00000
    454       7.6470      0.00000
    455       7.6669      0.00000
    456       7.6769      0.00000
    457       7.7012      0.00000
    458       7.7253      0.00000
    459       7.7643      0.00000
    460       7.7894      0.00000
    461       7.8414      0.00000
    462       7.8490      0.00000
    463       7.8883      0.00000
    464       7.9178      0.00000
    465       7.9487      0.00000
    466       7.9696      0.00000
    467       8.0010      0.00000
    468       8.0152      0.00000
    469       8.0310      0.00000
    470       8.0646      0.00000
    471       8.0887      0.00000
    472       8.0966      0.00000
    473       8.1205      0.00000
    474       8.1503      0.00000
    475       8.2032      0.00000
    476       8.2329      0.00000
    477       8.2773      0.00000
    478       8.3003      0.00000
    479       8.3427      0.00000
    480       8.3577      0.00000
    481       8.3970      0.00000
    482       8.4145      0.00000
    483       8.4310      0.00000
    484       8.4447      0.00000
    485       8.4672      0.00000
    486       8.4916      0.00000
    487       8.5391      0.00000
    488       8.5873      0.00000
    489       8.6106      0.00000
    490       8.6253      0.00000
    491       8.6941      0.00000
    492       8.7040      0.00000
    493       8.7334      0.00000
    494       8.7738      0.00000
    495       8.8091      0.00000
    496       8.8466      0.00000
    497       8.8766      0.00000
    498       8.9343      0.00000
    499       8.9556      0.00000
    500       8.9857      0.00000
    501       9.0278      0.00000
    502       9.0634      0.00000
    503       9.0787      0.00000
    504       9.1075      0.00000
    505       9.1435      0.00000
    506       9.1714      0.00000
    507       9.2269      0.00000
    508       9.2635      0.00000
    509       9.2818      0.00000
    510       9.3057      0.00000
    511       9.3343      0.00000
    512       9.3945      0.00000
    513       9.4126      0.00000
    514       9.4428      0.00000
    515       9.5057      0.00000
    516       9.5212      0.00000
    517       9.5534      0.00000
    518       9.6094      0.00000
    519       9.6469      0.00000
    520       9.6915      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.026  16.008 -16.343   0.015   0.037   0.020   0.013   0.032
 16.008   3.759  -6.466  -0.004  -0.004  -0.002  -0.004  -0.003
-16.343  -6.466  15.983  -0.006   0.003   0.004  -0.005   0.004
  0.015  -0.004  -0.006 -73.172   0.004   0.007 -63.806   0.005
  0.037  -0.004   0.003   0.004 -73.190  -0.006   0.005 -63.820
  0.020  -0.002   0.004   0.007  -0.006 -73.176   0.007  -0.006
  0.013  -0.004  -0.005 -63.806   0.005   0.007 -55.686   0.006
  0.032  -0.003   0.004   0.005 -63.820  -0.006   0.006 -55.698
  0.017  -0.001   0.004   0.007  -0.006 -63.809   0.007  -0.005
  0.015   0.003   0.001   8.616  -0.022  -0.008   5.056  -0.024
  0.013  -0.006   0.017  -0.022   8.601   0.005  -0.024   5.042
  0.005  -0.005   0.009  -0.008   0.005   8.619  -0.009   0.005
  0.008   0.004  -0.008   0.014   0.001   0.023   0.013   0.001
  0.005   0.011  -0.016   0.027   0.016   0.001   0.024   0.015
 -0.010   0.004  -0.006  -0.015   0.034  -0.005  -0.014   0.031
 -0.006  -0.003   0.004   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
 -0.000  -0.002  -0.006  -0.009  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.013
  0.014  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.004  -0.001  -0.009  -0.019  -0.001  -0.007
  0.000  -0.000   0.003   0.015  -0.000  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.032  -0.015   0.010   0.005   0.005   0.001   0.002   0.005
 -0.016  -0.003   0.002   0.000   0.005  -0.003   0.001   0.002
  0.006   0.004  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.001   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.004  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.001   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.001   0.004  -0.009  -0.013   0.004  -0.009
  0.005   0.003   0.002  -0.000  -0.018   0.003  -0.001  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.001
 -0.003  -0.002  -0.001   0.003   0.008   0.000   0.003   0.008
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.080  16.005 -16.305   0.020   0.039   0.020   0.019   0.033
 16.005   3.728  -6.565  -0.006  -0.006  -0.002  -0.006  -0.005
-16.305  -6.565  15.457   0.009   0.008   0.003   0.000   0.006
  0.020  -0.006   0.009 -73.126   0.027   0.020 -63.760   0.023
  0.039  -0.006   0.008   0.027 -73.133  -0.015   0.023 -63.768
  0.020  -0.002   0.003   0.020  -0.015 -73.127   0.017  -0.013
  0.019  -0.006   0.000 -63.760   0.023   0.017 -55.649   0.019
  0.033  -0.005   0.006   0.023 -63.768  -0.013   0.019 -55.656
  0.017  -0.001   0.004   0.017  -0.013 -63.762   0.014  -0.011
  0.031   0.006  -0.041   8.711   0.016   0.013   5.124   0.013
  0.019  -0.004   0.009   0.016   8.719  -0.008   0.013   5.132
  0.003  -0.005   0.017   0.013  -0.008   8.719   0.011  -0.006
  0.022  -0.005   0.010   0.012  -0.000   0.023   0.011  -0.000
  0.030  -0.007   0.018   0.029   0.021  -0.000   0.025   0.017
 -0.004  -0.001   0.006  -0.014   0.034  -0.006  -0.013   0.030
 -0.016   0.003  -0.006  -0.000   0.014   0.029  -0.000   0.013
 -0.001  -0.002   0.002  -0.024   0.000   0.013  -0.020   0.000
 -0.020   0.005  -0.004  -0.007   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.001  -0.019  -0.021
  0.003   0.001  -0.004   0.009  -0.025   0.006   0.010  -0.022
  0.014  -0.003   0.003   0.001  -0.007  -0.020   0.000  -0.006
 -0.003   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.007   0.007   0.013   0.026  -0.001   0.010   0.025
 -0.000  -0.001  -0.000  -0.006   0.012  -0.004  -0.004   0.009
 -0.011   0.002  -0.003  -0.001  -0.002   0.009  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.006  -0.019  -0.002
  0.001   0.000  -0.003  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.001  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.002   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.001   0.000   0.006  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.006  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.003
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144  -0.002   0.034   0.154   0.001  -0.037  -0.004  -0.000   0.001  -0.022  -0.054  -0.007   0.017
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.020  -0.010  -0.022  -0.022   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000  -0.002   0.000   0.020   2.023   0.000  -0.022  -0.049  -0.001   0.000   0.002   0.000   0.002  -0.063   0.039   0.050
 -0.000   0.034  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.040
 -0.001   0.154  -0.000  -0.022  -0.022   0.011   0.053   0.023  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000   0.001  -0.000  -0.022  -0.049  -0.001   0.023   0.083   0.001  -0.001  -0.002  -0.000  -0.002   0.068  -0.042  -0.054
  0.000  -0.037  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.044
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.054  -0.000   0.022  -0.063   0.001  -0.024   0.068  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.003   0.006
  0.000  -0.007  -0.000  -0.022   0.039   0.006   0.024  -0.042  -0.006  -0.001   0.001   0.000  -0.000   0.003   1.998  -0.005
  0.000   0.017  -0.000   0.001   0.050   0.040  -0.001  -0.054  -0.044   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.028  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.002
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   0.001
 -0.000  -0.001  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.992   0.001   0.146   0.037  -0.021  -0.158  -0.041   0.023   0.004   0.001  -0.001  -0.034  -0.065  -0.022   0.018
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.146  -0.000  -0.019  -0.004   0.007   0.024   0.006  -0.006  -0.000   0.000   0.000  -0.008   0.014  -0.005  -0.003
  0.000   0.037  -0.000  -0.004  -0.002   0.000   0.006   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.010  -0.008
  0.000  -0.021  -0.000   0.007   0.000   0.003  -0.006  -0.001   0.000   0.000  -0.000   0.001   0.018  -0.004  -0.004   0.005
  0.000  -0.158   0.000   0.024   0.006  -0.006  -0.030  -0.009   0.005   0.001   0.000  -0.000   0.008  -0.015   0.006   0.003
 -0.000  -0.041   0.000   0.006   0.007  -0.001  -0.009  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.011   0.008
 -0.000   0.023   0.000  -0.006  -0.001   0.000   0.005   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.005  -0.006
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -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  -0.000   0.001   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   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.008   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.014   0.036  -0.004  -0.015  -0.039   0.004   0.001   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.022   0.000  -0.005   0.010  -0.004   0.006  -0.011   0.005  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.018  -0.000  -0.003  -0.008   0.005   0.003   0.008  -0.006  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.006   0.034   0.002  -0.007  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000  -0.002
 -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  -0.001  -0.002   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   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2707: real time      0.2716
    STRESS:  cpu time      3.3156: real time      3.3240
    FORCOR:  cpu time      0.4598: real time      0.4611
    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   992.37469   992.37469   992.37469
  Ewald     181.05167 -2473.52591 -3398.86449 -1623.09372  -375.65162 -2974.50630
  Hartree 23051.95339 20891.99107 19977.26203 -1544.00668  -337.89183 -2877.01004
  E(xc)   -4580.17863 -4580.11886 -4579.08268     0.03589     0.23050    -0.26139
  Local  -38612.42746-33803.47039-31959.85325  3168.59816   713.07151  5852.83796
  n-local   440.61602   424.51944   412.52231     0.00705    -2.27357     2.89243
  augment  3755.56259  3755.74627  3757.33186     0.30252     0.21281    -0.65347
  Kinetic 14770.73905 14792.17763 14798.03274    -1.76274     2.26644    -3.08705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30868    -0.30605    -0.27678     0.08048    -0.03576     0.21214
  in kB      -0.21441    -0.21258    -0.19225     0.05590    -0.02484     0.14735
  external pressure =       -0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.63
      direct lattice vectors                 reciprocal lattice vectors
    13.855173532  0.127175703  0.074813196     0.071790410  0.041935729 -0.000023954
    -6.814260548 11.665360337 -0.132299551    -0.000786796  0.085272856  0.000756008
     0.077840193 -0.125146629 14.196753110    -0.000385649  0.000573667  0.070445813

  length of vectors
    13.855959162 13.510450836 14.197518080     0.083141259  0.085279836  0.070449204


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.272E+03 -.835E+03   0.629E+03 -.266E+03 0.837E+03   0.546E+00 -.562E+01 -.173E+01
   0.233E+03 -.770E+02 0.268E+03   -.232E+03 0.811E+02 -.262E+03   -.102E+01 -.408E+01 -.676E+01
   -.217E+02 -.294E+03 -.254E+03   0.231E+02 0.303E+03 0.262E+03   -.131E+01 -.875E+01 -.760E+01
   -.142E+03 -.279E+03 0.226E+03   0.141E+03 0.282E+03 -.224E+03   0.897E+00 -.246E+01 -.158E+01
   0.248E+03 0.167E+03 0.902E+02   -.247E+03 -.169E+03 -.933E+02   -.102E+01 0.234E+01 0.312E+01
   -.418E+02 -.244E+03 -.254E+03   0.396E+02 0.243E+03 0.255E+03   0.213E+01 0.271E+00 -.708E+00
   0.338E+03 0.764E+02 -.235E+03   -.329E+03 -.860E+02 0.232E+03   -.915E+01 0.957E+01 0.280E+01
   -.937E+01 0.321E+03 0.284E+03   -.912E-01 -.315E+03 -.275E+03   0.941E+01 -.591E+01 -.874E+01
   -.330E+02 0.355E+03 0.227E+03   0.338E+02 -.354E+03 -.225E+03   -.660E+00 -.611E+00 -.193E+01
   -.203E+03 -.135E+03 0.977E+02   0.202E+03 0.128E+03 -.995E+02   0.755E+00 0.745E+01 0.187E+01
   0.121E+02 0.261E+03 0.249E+03   -.293E+01 -.264E+03 -.244E+03   -.924E+01 0.361E+01 -.512E+01
   -.260E+03 0.646E+02 -.313E+03   0.260E+03 -.677E+02 0.306E+03   0.433E+00 0.309E+01 0.738E+01
   -.261E+00 -.275E+03 -.193E+03   -.415E+01 0.271E+03 0.196E+03   0.446E+01 0.404E+01 -.284E+01
   -.160E+02 0.222E+03 0.224E+03   0.111E+02 -.221E+03 -.224E+03   0.494E+01 -.855E+00 0.211E+00
   -.205E+03 -.234E+03 0.163E+03   0.204E+03 0.229E+03 -.166E+03   0.122E+01 0.420E+01 0.293E+01
   0.179E+02 0.284E+03 0.249E+03   -.148E+02 -.288E+03 -.250E+03   -.312E+01 0.460E+01 0.129E+01
   -.947E+02 0.288E+02 -.234E+03   0.927E+02 -.294E+02 0.239E+03   0.204E+01 0.539E+00 -.521E+01
   -.316E+03 0.147E+03 -.188E+03   0.316E+03 -.149E+03 0.182E+03   -.106E+00 0.136E+01 0.626E+01
   0.264E+03 -.238E+02 0.273E+03   -.265E+03 0.264E+02 -.262E+03   0.819E+00 -.259E+01 -.109E+02
   0.239E+03 -.717E+02 0.107E+03   -.238E+03 0.769E+02 -.113E+03   -.861E+00 -.522E+01 0.643E+01
   -.494E+02 -.299E+03 -.184E+03   0.378E+02 0.299E+03 0.187E+03   0.116E+02 -.448E-01 -.281E+01
   0.160E+03 0.198E+03 -.146E+03   -.162E+03 -.190E+03 0.150E+03   0.253E+01 -.807E+01 -.372E+01
   -.184E+02 -.292E+03 -.217E+03   0.225E+02 0.291E+03 0.213E+03   -.411E+01 0.113E+01 0.402E+01
   0.122E+03 0.345E+02 -.608E+02   -.122E+03 -.290E+02 0.604E+02   0.572E+00 -.571E+01 0.389E+00
   0.761E+02 0.103E+03 -.444E+02   -.732E+02 -.108E+03 0.420E+02   -.310E+01 0.516E+01 0.248E+01
   -.721E+02 -.166E+03 -.450E+02   0.768E+02 0.168E+03 0.410E+02   -.491E+01 -.217E+01 0.422E+01
   0.899E+02 -.909E+02 0.118E+03   -.901E+02 0.908E+02 -.115E+03   0.184E+00 0.746E-01 -.294E+01
   0.892E+02 -.835E+02 0.111E+03   -.886E+02 0.838E+02 -.117E+03   -.550E+00 -.277E+00 0.563E+01
   -.619E+02 0.370E+02 -.113E+03   0.635E+02 -.352E+02 0.118E+03   -.175E+01 -.200E+01 -.596E+01
   -.113E+03 0.875E+02 -.914E+02   0.113E+03 -.870E+02 0.896E+02   0.175E+00 -.641E+00 0.184E+01
   -.654E+02 0.923E+02 -.126E+03   0.653E+02 -.935E+02 0.124E+03   0.233E-01 0.120E+01 0.177E+01
   0.129E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.107E+03   0.461E+01 0.248E+00 -.253E+01
   -.989E+02 -.536E+02 0.992E+02   0.958E+02 0.581E+02 -.976E+02   0.316E+01 -.463E+01 -.175E+01
   -.103E+03 -.344E+02 0.513E+02   0.108E+03 0.319E+02 -.502E+02   -.538E+01 0.251E+01 -.120E+01
   -.122E+03 -.587E+02 0.625E+02   0.123E+03 0.602E+02 -.640E+02   -.105E+01 -.151E+01 0.149E+01
   0.697E+02 -.690E+02 0.109E+03   -.691E+02 0.633E+02 -.114E+03   -.726E+00 0.590E+01 0.498E+01
   0.104E+03 0.592E+02 -.561E+02   -.103E+03 -.600E+02 0.603E+02   -.158E+01 0.833E+00 -.437E+01
   -.978E+02 0.210E+03 -.169E+03   0.133E+03 -.213E+03 0.173E+03   -.349E+02 0.278E+01 -.404E+01
   -.200E+03 0.228E+03 -.100E+03   0.217E+03 -.245E+03 0.971E+02   -.167E+02 0.170E+02 0.323E+01
   0.967E+02 -.146E+03 -.279E+03   -.778E+02 0.157E+03 0.302E+03   -.190E+02 -.106E+02 -.231E+02
   -.905E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.218E+02 0.548E+01 0.227E+02
   0.251E+03 0.175E+02 0.349E+03   -.255E+03 -.458E+01 -.376E+03   0.435E+01 -.129E+02 0.269E+02
   -.170E+02 -.897E+02 -.260E+03   0.418E+02 0.102E+03 0.282E+03   -.247E+02 -.126E+02 -.219E+02
   -.102E+03 -.116E+03 0.255E+03   0.132E+03 0.979E+02 -.263E+03   -.303E+02 0.182E+02 0.808E+01
   -.944E+02 -.215E+03 -.239E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.167E+02 -.547E+01
   0.187E+03 -.206E+03 0.116E+03   -.205E+03 0.223E+03 -.114E+03   0.179E+02 -.169E+02 -.178E+01
   0.171E+03 -.216E+03 0.112E+03   -.185E+03 0.235E+03 -.109E+03   0.147E+02 -.192E+02 -.265E+01
   -.197E+03 -.153E+03 -.609E+02   0.203E+03 0.140E+03 0.720E+02   -.530E+01 0.129E+02 -.112E+02
   -.694E+02 -.130E+03 0.318E+03   0.914E+02 0.116E+03 -.341E+03   -.220E+02 0.135E+02 0.228E+02
   0.878E+02 0.929E+02 -.317E+03   -.110E+03 -.776E+02 0.339E+03   0.222E+02 -.153E+02 -.229E+02
   -.332E+02 0.145E+03 0.282E+03   0.729E+01 -.158E+03 -.299E+03   0.261E+02 0.132E+02 0.168E+02
   0.486E+02 0.137E+03 -.323E+03   -.699E+02 -.130E+03 0.349E+03   0.213E+02 -.646E+01 -.251E+02
   -.164E+03 0.149E+03 0.249E+03   0.159E+03 -.164E+03 -.267E+03   0.517E+01 0.148E+02 0.180E+02
   0.101E+03 0.133E+03 -.318E+03   -.121E+03 -.123E+03 0.337E+03   0.206E+02 -.102E+02 -.195E+02
   -.709E+02 0.162E+03 0.286E+03   0.530E+02 -.178E+03 -.309E+03   0.180E+02 0.162E+02 0.234E+02
   -.994E+01 -.248E+03 -.444E+02   -.599E+00 0.257E+03 0.502E+02   0.106E+02 -.898E+01 -.586E+01
   -.735E+02 -.170E+03 -.153E+03   0.708E+02 0.176E+03 0.163E+03   0.272E+01 -.583E+01 -.992E+01
   0.381E+03 -.484E+02 0.216E+03   -.408E+03 0.342E+02 -.225E+03   0.279E+02 0.143E+02 0.939E+01
   -.126E+03 0.370E+03 0.222E+01   0.151E+03 -.387E+03 0.105E+02   -.252E+02 0.170E+02 -.128E+02
   -.368E+03 -.306E+03 0.116E+02   0.379E+03 0.329E+03 0.418E+01   -.107E+02 -.235E+02 -.158E+02
   0.343E+03 0.849E+02 0.126E+03   -.370E+03 -.109E+03 -.121E+03   0.266E+02 0.239E+02 -.456E+01
   -.197E+03 0.200E+03 0.129E+03   0.235E+03 -.205E+03 -.133E+03   -.377E+02 0.550E+01 0.451E+01
   0.449E+03 0.467E+01 -.184E+03   -.471E+03 -.605E+01 0.197E+03   0.225E+02 0.139E+01 -.129E+02
   -.225E+02 0.402E+03 -.131E+03   0.402E+02 -.420E+03 0.155E+03   -.177E+02 0.179E+02 -.240E+02
   0.853E+02 -.375E+03 0.529E+02   -.108E+03 0.390E+03 -.691E+02   0.229E+02 -.155E+02 0.162E+02
   -.292E+03 0.849E+02 -.734E+02   0.318E+03 -.719E+02 0.593E+02   -.253E+02 -.130E+02 0.142E+02
   0.171E+03 -.352E+03 -.298E+02   -.203E+03 0.367E+03 0.220E+02   0.320E+02 -.156E+02 0.776E+01
   0.406E+02 -.334E+03 0.109E+03   -.644E+02 0.347E+03 -.132E+03   0.239E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.235E+03   0.319E+03 0.137E+03 0.243E+03   -.175E+02 -.328E+02 -.715E+01
   -.375E+03 0.305E+02 -.320E+02   0.402E+03 -.113E+02 0.216E+02   -.271E+02 -.192E+02 0.103E+02
   0.416E+03 0.288E+03 0.116E+02   -.422E+03 -.319E+03 -.150E+02   0.578E+01 0.305E+02 0.345E+01
   0.519E+02 0.214E+03 0.108E+03   -.502E+02 -.219E+03 -.116E+03   -.165E+01 0.534E+01 0.816E+01
   0.522E+02 0.157E+03 0.163E+03   -.730E+02 -.146E+03 -.162E+03   0.210E+02 -.104E+02 -.128E+01
   -.891E+02 -.239E+03 -.395E+03   0.991E+02 0.248E+03 0.415E+03   -.101E+02 -.820E+01 -.195E+02
   -.868E+02 -.305E+03 -.395E+03   0.895E+02 0.320E+03 0.415E+03   -.272E+01 -.145E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.130E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.265E+02 0.177E+03 0.345E+03   -.513E+02 -.185E+03 -.370E+03   0.249E+02 0.788E+01 0.255E+02
   -.335E+02 -.241E+03 0.401E+03   0.402E+02 0.240E+03 -.431E+03   -.669E+01 0.112E+01 0.307E+02
   0.772E+01 0.299E+03 -.212E+03   -.124E+02 -.298E+03 0.241E+03   0.470E+01 -.101E+01 -.297E+02
   0.484E+02 0.322E+03 0.363E+03   -.512E+02 -.336E+03 -.380E+03   0.284E+01 0.141E+02 0.171E+02
   0.278E+03 -.277E+01 -.292E+03   -.286E+03 -.209E+02 0.316E+03   0.780E+01 0.237E+02 -.240E+02
   -.110E+03 -.916E+02 0.285E+03   0.130E+03 0.680E+02 -.306E+03   -.193E+02 0.237E+02 0.210E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.241E+02 0.903E+01 0.273E+02
   -.307E+02 -.192E+03 -.321E+03   0.549E+02 0.194E+03 0.349E+03   -.243E+02 -.214E+01 -.281E+02
   0.925E+02 0.305E+03 0.440E+03   -.100E+03 -.319E+03 -.464E+03   0.783E+01 0.139E+02 0.239E+02
   0.226E+03 -.364E+02 0.299E+03   -.224E+03 0.609E+02 -.313E+03   -.248E+01 -.246E+02 0.144E+02
   -.137E+03 -.112E+02 -.379E+03   0.135E+03 -.111E+02 0.402E+03   0.205E+01 0.223E+02 -.239E+02
   0.205E+03 -.442E+02 0.238E+03   -.200E+03 0.698E+02 -.245E+03   -.487E+01 -.258E+02 0.797E+01
   0.191E+03 0.911E+02 0.330E+03   -.188E+03 -.799E+02 -.348E+03   -.299E+01 -.113E+02 0.182E+02
   -.165E+03 0.199E+02 -.328E+03   0.155E+03 -.439E+02 0.343E+03   0.979E+01 0.240E+02 -.146E+02
   -.272E+03 0.675E+02 -.252E+03   0.271E+03 -.924E+02 0.264E+03   0.442E+00 0.250E+02 -.117E+02
   0.199E+03 -.403E+03 -.164E+02   -.209E+03 0.424E+03 0.205E+02   0.102E+02 -.215E+02 -.410E+01
   0.155E+03 -.394E+03 0.565E+02   -.161E+03 0.416E+03 -.594E+02   0.551E+01 -.223E+02 0.294E+01
   0.103E+03 0.217E+03 -.386E+02   -.102E+03 -.226E+03 0.160E+02   -.160E+01 0.876E+01 0.226E+02
   -.117E+03 -.547E+02 -.196E+03   0.113E+03 0.527E+02 0.192E+03   0.420E+01 0.201E+01 0.377E+01
   0.976E+02 0.178E+03 -.447E+02   -.101E+03 -.175E+03 0.184E+02   0.380E+01 -.339E+01 0.264E+02
   0.345E+03 0.327E+03 0.703E+02   -.363E+03 -.341E+03 -.807E+02   0.187E+02 0.137E+02 0.104E+02
   -.334E+03 -.554E+02 -.688E+02   0.357E+03 0.664E+02 0.462E+02   -.221E+02 -.111E+02 0.226E+02
   -.351E+03 -.819E+02 -.370E+02   0.368E+03 0.949E+02 0.130E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.490E+02   -.661E+02 0.350E+03 0.228E+02   0.407E+01 -.204E+02 0.262E+02
   0.314E+03 0.704E+02 0.566E+02   -.330E+03 -.830E+02 -.310E+02   0.166E+02 0.126E+02 -.257E+02
   0.523E+02 0.184E+03 0.482E+02   -.478E+02 -.192E+03 -.223E+02   -.457E+01 0.748E+01 -.260E+02
   0.322E+03 0.720E+02 0.213E+03   -.339E+03 -.838E+02 -.209E+03   0.168E+02 0.118E+02 -.410E+01
   0.326E+03 -.200E+02 0.352E+02   -.359E+03 0.205E+02 -.385E+02   0.327E+02 -.534E+00 0.327E+01
   -.265E+03 0.476E+03 -.108E+03   0.277E+03 -.500E+03 0.117E+03   -.114E+02 0.242E+02 -.841E+01
   -.174E+03 0.474E+03 -.449E+02   0.181E+03 -.498E+03 0.508E+02   -.664E+01 0.240E+02 -.593E+01
   -.194E+03 -.206E+03 0.873E+02   0.206E+03 0.210E+03 -.630E+02   -.127E+02 -.379E+01 -.244E+02
   -.175E+03 -.267E+03 0.335E+02   0.182E+03 0.284E+03 -.104E+02   -.640E+01 -.165E+02 -.231E+02
   -.675E+02 -.156E+03 0.637E+02   0.628E+02 0.151E+03 -.446E+02   0.475E+01 0.535E+01 -.192E+02
 -----------------------------------------------------------------------------------------------
   -.206E+02 -.571E+01 0.192E+02   0.121E-12 -.136E-11 0.952E-12   0.212E+02 0.571E+01 -.195E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69265      3.75984      9.31026         0.077318     -0.071932      0.098925
     -1.29189      2.57260     12.54744         0.032849      0.049934     -0.021463
     12.25194      2.85251      1.48245         0.003365      0.017109      0.031817
      3.12017      7.68646      7.84939         0.014170     -0.036869      0.006013
      3.99742      3.85470      6.24637        -0.039078     -0.056546      0.097723
     -1.24561     10.37354     10.94674        -0.015298     -0.000303      0.007396
      5.16367      9.16833      1.39816         0.000554     -0.012779      0.018332
      8.33765      1.38936      3.09281        -0.050976      0.005311     -0.000498
      8.66362      8.86041     12.81508         0.064880     -0.014479      0.031897
     -3.71665     11.35046     12.81886         0.029899     -0.009416      0.006039
      5.59551      8.80226     12.57285        -0.058213      0.011340      0.053878
      8.34534      9.14816      1.54282        -0.002162     -0.003875     -0.014551
      1.50523      2.73533      1.63566         0.043809      0.023741     -0.000496
     -1.39774      5.13349      7.70697         0.017075      0.013979     -0.019741
      9.80792      4.08809      3.23793         0.022490      0.008585     -0.011786
      5.37699      1.28274      3.04631         0.037504      0.043609     -0.040709
      1.73786      5.04631     10.99438        -0.012224      0.015212      0.036432
      8.64785      1.14399      6.11312         0.008231      0.001158      0.001428
     -1.38721     10.48185      7.88900        -0.010516     -0.006687     -0.017646
      5.34817      6.78020      3.22940         0.016083     -0.027197      0.006583
      1.77816     10.45887     10.95039        -0.014530     -0.009023     -0.010952
     -2.73752      7.74964     10.84841        -0.024939     -0.000345      0.015993
      8.57187      6.44930      6.42766        -0.010858      0.001484      0.007983
     -1.34248      5.04677     10.92793         0.039182      0.011368     -0.024822
      5.59607      1.33468      6.28812        -0.060951      0.081124     -0.048546
      5.52173      6.59787      6.41308        -0.030633     -0.024064     -0.019292
     -2.94950      7.73251      7.71442         0.026098      0.033215     -0.010897
      3.81373      3.96330      3.14993         0.021809      0.057167      0.009781
      3.20816      7.73791     11.01535        -0.019452     -0.113633     -0.044570
     10.18285      3.90361      6.33574         0.001198     -0.013119      0.004096
      2.98125      0.03490      1.82146        -0.016218     -0.031759      0.027930
      1.67642      5.04885      7.73839         0.037752     -0.104779     -0.036675
      1.73649     10.30676      7.73328        -0.077758      0.018932     -0.014179
      1.79499      2.48582     12.64999         0.007799     -0.058354     -0.080155
      8.35231      6.65744      3.21925        -0.042182     -0.015711     -0.026416
     11.03211      0.00107     12.51818        -0.025646     -0.010681     -0.016883
     10.72739      0.27773      1.32357        -0.044632      0.021800      0.035891
     11.96418      1.17094      1.42978         0.004057      0.003249     -0.016342
     -1.33877      8.75243     10.77212         0.009887      0.010495     -0.023312
      0.07854      5.25222     11.45272        -0.002921     -0.005649      0.002535
     -1.91451      6.69979      7.19345        -0.002718      0.009412     -0.006191
      2.24561      6.42807      7.27997         0.011265      0.061099     -0.011361
      7.02934      1.56137      6.73120         0.044727      0.003851      0.006888
      5.19929     10.55454     12.25779         0.004860     -0.007642     -0.025334
      6.67067      9.62163      1.59620         0.000754      0.018512      0.012709
     -5.10253     10.35554     12.85794        -0.013856     -0.002798      0.014966
      8.50166      2.96918      3.25403        -0.011416     -0.015499      0.008679
      4.91832      5.15789      6.53009         0.006041      0.009887     -0.016554
      4.73305      2.89096      2.61499         0.051991     -0.075017     -0.010347
      2.33959      8.87229     11.49238        -0.041335      0.077291      0.028478
      0.28149     10.06323      7.40273         0.054542     -0.006995     -0.002368
      9.17038      4.89076      6.95188        -0.004613      0.014682      0.006703
      0.27218      2.26723     12.26625        -0.014095     -0.006610     -0.022693
      2.03576      1.19404      2.19334        -0.008229      0.014467      0.007464
      6.93707      6.34924      2.69653        -0.006384      0.004673      0.008110
     11.08693      3.51200      2.27364        -0.001751     -0.004518     -0.006872
     -2.33871     10.91253     11.96179        -0.004779     -0.002496     -0.005105
     -1.83796      3.66132     11.47595        -0.016111     -0.032607      0.008059
     11.51009      3.99324      7.09919        -0.004678      0.000780     -0.003207
      4.64394      7.50058      7.32861        -0.060743      0.014039      0.046275
      4.97359      0.10184      6.88306        -0.005699     -0.038178      0.002435
      4.65947      7.92177     11.33500         0.040919      0.004861     -0.000316
      4.64353      8.13958      2.50837        -0.004688      0.014596     -0.014397
      4.19044      0.07566      2.76382        -0.011359     -0.006280      0.005032
     -4.24918      7.58951      6.90785        -0.020954     -0.002385     -0.014316
      2.30603      3.63086     11.77869        -0.001187     -0.008963     -0.001451
      2.43752      3.92988      2.53365        -0.067584     -0.014975     -0.043610
      3.01894     11.60223     11.48661         0.022199      0.017219      0.012946
      8.72833      8.08506      2.91332         0.004498      0.011374      0.009213
      2.34876     11.46435      6.98622         0.004060      0.007161     -0.011451
      2.57243      3.98565      7.04532         0.028972      0.036818      0.034472
     -4.08774      8.18912     11.72504         0.010779      0.007422      0.003486
      9.51044      0.86470      1.97897         0.055893     -0.017241     -0.042013
     -0.15164      2.93367      1.97266        -0.033467     -0.001731      0.007977
      0.23088     10.79787     11.47105         0.014205     -0.006744      0.006823
     -2.27099      6.10758     11.41160        -0.010439      0.010071      0.001735
      0.28950      4.90971      7.19411        -0.007593     -0.009596     -0.002467
      2.52036      9.02578      7.21312         0.020086     -0.024763     -0.025856
      4.75106      2.56851      6.86097         0.017341     -0.001186     -0.021062
      7.19801      8.46459     12.25752         0.015452     -0.005788     -0.038964
      4.19961     10.56126      1.70459        -0.007231      0.007528      0.018456
      2.53666      1.24792     12.28595        -0.035471      0.048551      0.001048
      9.33355      5.65571      2.63140         0.009449     -0.001813     -0.005790
      6.89242      6.60076      7.01673         0.068314     -0.013756      0.028897
      6.94146      0.98473      2.44089        -0.004858      0.012484      0.011223
     -2.39547      9.12551      7.46647        -0.010037     -0.007108      0.012361
      2.68195      6.39996     11.49656         0.008078      0.029124      0.002465
      4.38577      5.34554      3.03638         0.002033      0.010573      0.058301
     11.73894      1.34407     12.25566        -0.030401     -0.023947     -0.000980
     -4.54644     10.39918      1.91473         0.017688      0.013970     -0.010760
      9.67165      2.48182      6.50307         0.004739      0.015993     -0.004690
     -1.60198      3.03204     14.02681         0.018491      0.008860     -0.029290
     -1.45287     11.04514      9.47270         0.013127      0.020707      0.002085
     -1.31305      4.90111      9.41716         0.008285      0.014886      0.017281
      3.08233      7.67725      9.43613        -0.012837     -0.001827      0.005770
      5.45630      1.41442      4.79682         0.011640      0.014116      0.072025
      4.85705      8.58633     14.11294         0.015058      0.015811     -0.056471
      3.48346      0.24568      0.40184         0.016728      0.018188     -0.045634
     10.43027      4.26568      4.88145         0.004435      0.012503     -0.001626
      5.39036      7.06562      5.00038         0.004754      0.027327     -0.042895
     -3.23946      7.43324      9.16841        -0.015764     -0.013311     -0.006690
      1.79114      4.90419      9.23064        -0.011409      0.023647     -0.006231
      3.61027      3.69143      4.70593        -0.032700     -0.041354     -0.007307
     10.41426      0.08483     13.98475        -0.004537     -0.021169     -0.023334
      8.79846      8.36486      0.09965        -0.032378     -0.002292     -0.009598
      8.64925      0.64351      4.47947        -0.000461     -0.004255      0.001413
      2.02370     10.40995      9.21004         0.003044     -0.009320      0.028297
      1.85905      2.87646     14.11248        -0.018505      0.004134      0.060482
      8.32134      6.45916      4.74175        -0.001003     -0.006059      0.023935
 -----------------------------------------------------------------------------------
    total drift:                                0.542939      0.008292     -0.298129


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.96548283 eV

  energy  without entropy=    -1004.96548283  energy(sigma->0) =    -1004.96548283
 


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


    POTLOK:  cpu time      2.2972: real time      2.3027


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


 stress matrix after NEB project (eV)
     -0.30868      0.07915      0.21214
      0.08048     -0.30605     -0.03625
      0.21199     -0.03576     -0.27678
  FORCES: max atom, RMS     0.144701    0.049128
  FORCE total and by dimension    0.512907    0.113633
  Stress total and by dimension    0.608959    0.308676


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


    WAVPRE:  cpu time     11.7517: real time     11.8943
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46707.79 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1644: real time      0.1648
    POTLOK:  cpu time      2.3759: real time      2.3815
    EDDIAG:  cpu time      0.5524: real time      0.5537
     LOOP+:  cpu time     53.6632: real time     53.9182


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




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


    TRIAL :  cpu time      2.8333: real time      2.8399
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8426: real time      2.8493

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.4315055E-01  (-0.6105883E+00)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377204 magnetization       0.0689906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63919.46045818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95876812
  PAW double counting   =     84598.34511362   -92031.67352369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.25291784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.92233177 eV

  energy without entropy =    -1004.92233177  energy(sigma->0) =    -1004.92233177


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




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


    TRIAL :  cpu time      3.3634: real time      3.3713
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3643: real time      3.3726

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.3388187E-01  (-0.3388186E-01)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377204 magnetization       0.0689906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63919.46045818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95876812
  PAW double counting   =     84598.34511362   -92031.67352369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.28679971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95621364 eV

  energy without entropy =    -1004.95621364  energy(sigma->0) =    -1004.95621364


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




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


    TRIAL :  cpu time      3.4983: real time      3.5066
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4997: real time      3.5082

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1816991E-02  (-0.1816990E-02)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377204 magnetization       0.0689906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63919.46045818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95876812
  PAW double counting   =     84598.34511362   -92031.67352369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.28861670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95803064 eV

  energy without entropy =    -1004.95803064  energy(sigma->0) =    -1004.95803064


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




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


    TRIAL :  cpu time      3.5292: real time      3.5376
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5307: real time      3.5392

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.1482023E-03  (-0.1482023E-03)
 number of electron     771.0000147 magnetization      -0.9999999
 augmentation part      164.2377204 magnetization       0.0689906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63919.46045818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95876812
  PAW double counting   =     84598.34511362   -92031.67352369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.28876491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95817884 eV

  energy without entropy =    -1004.95817884  energy(sigma->0) =    -1004.95817884


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




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


    TRIAL :  cpu time      3.0455: real time      3.0527
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      3.1891: real time      3.1967

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.1938466E-04  (-0.1938544E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434424 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63919.46045818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95876812
  PAW double counting   =     84598.34511362   -92031.67352369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.28878429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95819822 eV

  energy without entropy =    -1004.95819822  energy(sigma->0) =    -1004.95819822


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




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


    POTLOK:  cpu time      0.4379: real time      0.4390
    SETDIJ:  cpu time      1.7972: real time      1.8014
    TRIAL :  cpu time      2.0118: real time      2.0169
    CORREC:  cpu time      2.6101: real time      2.6162
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.0010: real time      7.0180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1069590E-01  ( 0.2659446E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434442 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.71292650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05299911
  PAW double counting   =     84619.36533394   -92053.74824336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.06535170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94750232 eV

  energy without entropy =    -1004.94750232  energy(sigma->0) =    -1004.94750232


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




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


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      1.8742: real time      1.8789
    CORREC:  cpu time      2.8799: real time      2.8867
    CHARGE:  cpu time      0.1780: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      7.2201: real time      7.2376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3088920E-05  ( 0.2645899E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434465 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.71530457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05315903
  PAW double counting   =     84619.35985982   -92053.74244803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.06345785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94750541 eV

  energy without entropy =    -1004.94750541  energy(sigma->0) =    -1004.94750541


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




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


    POTLOK:  cpu time      0.5305: real time      0.5328
    SETDIJ:  cpu time      1.8441: real time      1.8490
    TRIAL :  cpu time      1.9284: real time      1.9342
    CORREC:  cpu time      2.7212: real time      2.7285
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.1711: real time      7.1918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2947854E-05  ( 0.2644997E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434493 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.71758199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05331157
  PAW double counting   =     84619.35473796   -92053.73703610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.06162599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94750836 eV

  energy without entropy =    -1004.94750836  energy(sigma->0) =    -1004.94750836


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




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


    POTLOK:  cpu time      0.4365: real time      0.4375
    SETDIJ:  cpu time      1.8662: real time      1.8711
    TRIAL :  cpu time      2.0067: real time      2.0123
    CORREC:  cpu time      2.7329: real time      2.7400
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.1859: real time      7.2050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2827132E-05  ( 0.2660398E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434524 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.71977435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05345785
  PAW double counting   =     84619.34992529   -92053.73196115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05984501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94751119 eV

  energy without entropy =    -1004.94751119  energy(sigma->0) =    -1004.94751119


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




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


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.8584: real time      1.8632
    TRIAL :  cpu time      1.9532: real time      1.9588
    CORREC:  cpu time      2.7416: real time      2.7507
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1349: real time      7.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2723464E-05  ( 0.2708330E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434561 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.72189502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05359883
  PAW double counting   =     84619.34538564   -92053.72718406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05810549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94751391 eV

  energy without entropy =    -1004.94751391  energy(sigma->0) =    -1004.94751391


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




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


    POTLOK:  cpu time      0.4395: real time      0.4409
    SETDIJ:  cpu time      1.8838: real time      1.8885
    TRIAL :  cpu time      1.8567: real time      1.8621
    CORREC:  cpu time      2.6904: real time      2.6975
    CHARGE:  cpu time      0.1725: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.0437: real time      7.0631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2636079E-05  ( 0.2752285E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434601 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.72395728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05373546
  PAW double counting   =     84619.34108291   -92053.72266604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05639779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94751655 eV

  energy without entropy =    -1004.94751655  energy(sigma->0) =    -1004.94751655


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




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


    POTLOK:  cpu time      0.5237: real time      0.5251
    SETDIJ:  cpu time      1.8484: real time      1.8533
    TRIAL :  cpu time      1.8515: real time      1.8566
    CORREC:  cpu time      2.7662: real time      2.7735
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1415: real time      7.1609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563887E-05  ( 0.2836845E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434646 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.72597287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05386858
  PAW double counting   =     84619.33698572   -92053.71837332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05471342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94751911 eV

  energy without entropy =    -1004.94751911  energy(sigma->0) =    -1004.94751911


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




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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      1.8371: real time      1.8419
    TRIAL :  cpu time      1.8963: real time      1.9018
    CORREC:  cpu time      2.7742: real time      2.7812
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.1089: real time      7.1279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504268E-05  ( 0.2922927E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434695 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.72795218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05399893
  PAW double counting   =     84619.33306580   -92053.71427551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05304485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94752161 eV

  energy without entropy =    -1004.94752161  energy(sigma->0) =    -1004.94752161


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




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


    POTLOK:  cpu time      0.4384: real time      0.4397
    SETDIJ:  cpu time      1.8522: real time      1.8571
    TRIAL :  cpu time      1.8358: real time      1.8411
    CORREC:  cpu time      2.7855: real time      2.7925
    CHARGE:  cpu time      0.1460: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.0589: real time      7.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456887E-05  ( 0.3034287E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434748 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.72990477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05412720
  PAW double counting   =     84619.32929711   -92053.71034467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.05138514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94752407 eV

  energy without entropy =    -1004.94752407  energy(sigma->0) =    -1004.94752407


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




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


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.8743: real time      1.8792
    TRIAL :  cpu time      1.8306: real time      1.8358
    CORREC:  cpu time      2.7262: real time      2.7331
    CHARGE:  cpu time      0.1534: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.0258: real time      7.0449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2420231E-05  ( 0.3167249E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434806 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.73183941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05425401
  PAW double counting   =     84619.32565613   -92053.70655555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04972787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94752649 eV

  energy without entropy =    -1004.94752649  energy(sigma->0) =    -1004.94752649


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




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


    POTLOK:  cpu time      0.5182: real time      0.5194
    SETDIJ:  cpu time      1.8577: real time      1.8625
    TRIAL :  cpu time      1.9565: real time      1.9620
    CORREC:  cpu time      2.7184: real time      2.7257
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.2031: real time      7.2224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393339E-05  ( 0.3215479E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434865 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.73376404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05437992
  PAW double counting   =     84619.32212161   -92053.70288537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04806719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94752888 eV

  energy without entropy =    -1004.94752888  energy(sigma->0) =    -1004.94752888


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




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


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8589: real time      1.8638
    TRIAL :  cpu time      1.9367: real time      1.9422
    CORREC:  cpu time      2.7372: real time      2.7444
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1389: real time      7.1580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335117E-05  ( 0.3224372E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434923 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.73564487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05450265
  PAW double counting   =     84619.31872896   -92053.69936885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04643531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94753122 eV

  energy without entropy =    -1004.94753122  energy(sigma->0) =    -1004.94753122


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




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


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8592: real time      1.8641
    TRIAL :  cpu time      1.8361: real time      1.8415
    CORREC:  cpu time      2.6812: real time      2.6882
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      6.9687: real time      6.9875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2257962E-05  ( 0.3201913E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2434981 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.73746086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05462080
  PAW double counting   =     84619.31549505   -92053.69602204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04485262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94753348 eV

  energy without entropy =    -1004.94753348  energy(sigma->0) =    -1004.94753348


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




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


    POTLOK:  cpu time      0.5146: real time      0.5158
    SETDIJ:  cpu time      1.8651: real time      1.8700
    TRIAL :  cpu time      1.8293: real time      1.8347
    CORREC:  cpu time      2.6946: real time      2.7017
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.0498: real time      7.0688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180546E-05  ( 0.3202040E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435038 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.73920982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05473424
  PAW double counting   =     84619.31241351   -92053.69283760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04332217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94753566 eV

  energy without entropy =    -1004.94753566  energy(sigma->0) =    -1004.94753566


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




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


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.8633: real time      1.8681
    TRIAL :  cpu time      1.9890: real time      1.9947
    CORREC:  cpu time      2.7827: real time      2.7899
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.2221: real time      7.2416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107714E-05  ( 0.3199982E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435093 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74089608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05484326
  PAW double counting   =     84619.30947463   -92053.68980489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04184088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94753777 eV

  energy without entropy =    -1004.94753777  energy(sigma->0) =    -1004.94753777


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




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


    POTLOK:  cpu time      0.4436: real time      0.4449
    SETDIJ:  cpu time      1.8758: real time      1.8806
    TRIAL :  cpu time      1.9898: real time      1.9954
    CORREC:  cpu time      2.7522: real time      2.7592
    CHARGE:  cpu time      0.1854: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      7.2479: real time      7.2674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038869E-05  ( 0.3184014E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435148 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74252257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05494811
  PAW double counting   =     84619.30666788   -92053.68691252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.04040690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94753980 eV

  energy without entropy =    -1004.94753980  energy(sigma->0) =    -1004.94753980


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




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


    POTLOK:  cpu time      0.5194: real time      0.5206
    SETDIJ:  cpu time      1.8992: real time      1.9041
    TRIAL :  cpu time      1.8227: real time      1.8281
    CORREC:  cpu time      2.7822: real time      2.7895
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.1675: real time      7.1869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1974317E-05  ( 0.3168271E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435202 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74409206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05504896
  PAW double counting   =     84619.30398547   -92053.68415197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03901838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94754178 eV

  energy without entropy =    -1004.94754178  energy(sigma->0) =    -1004.94754178


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




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


    POTLOK:  cpu time      0.5065: real time      0.5077
    SETDIJ:  cpu time      1.8984: real time      1.9033
    TRIAL :  cpu time      1.8391: real time      1.8444
    CORREC:  cpu time      2.6651: real time      2.6736
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.0535: real time      7.0739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913591E-05  ( 0.3195856E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435255 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74560723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05514603
  PAW double counting   =     84619.30141952   -92053.68151470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03767351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94754369 eV

  energy without entropy =    -1004.94754369  energy(sigma->0) =    -1004.94754369


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




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


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8431: real time      1.8479
    TRIAL :  cpu time      1.9745: real time      1.9801
    CORREC:  cpu time      2.8000: real time      2.8073
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.2054: real time      7.2249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856170E-05  ( 0.3164634E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435306 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74707143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05523954
  PAW double counting   =     84619.29896268   -92053.67899273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03636981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94754555 eV

  energy without entropy =    -1004.94754555  energy(sigma->0) =    -1004.94754555


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




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


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.8843: real time      1.8892
    TRIAL :  cpu time      2.0512: real time      2.0572
    CORREC:  cpu time      2.7371: real time      2.7443
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.2598: real time      7.2795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801134E-05  ( 0.3183859E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435356 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74848590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05532961
  PAW double counting   =     84619.29660869   -92053.67657925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03510669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94754735 eV

  energy without entropy =    -1004.94754735  energy(sigma->0) =    -1004.94754735


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




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


    POTLOK:  cpu time      0.4559: real time      0.4573
    SETDIJ:  cpu time      1.8431: real time      1.8479
    TRIAL :  cpu time      1.8581: real time      1.8632
    CORREC:  cpu time      2.6698: real time      2.6769
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      6.9707: real time      6.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748616E-05  ( 0.3170372E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435405 magnetization       0.0689758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.74985301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05541639
  PAW double counting   =     84619.29435026   -92053.67426644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03388249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94754910 eV

  energy without entropy =    -1004.94754910  energy(sigma->0) =    -1004.94754910


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




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


    POTLOK:  cpu time      0.4432: real time      0.4445
    SETDIJ:  cpu time      1.8567: real time      1.8616
    TRIAL :  cpu time      1.9361: real time      1.9418
    CORREC:  cpu time      2.6691: real time      2.6759
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.0494: real time      7.0687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700450E-05  ( 0.3200993E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435453 magnetization       0.0689758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75117618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05550013
  PAW double counting   =     84619.29217926   -92053.67204568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03269452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755080 eV

  energy without entropy =    -1004.94755080  energy(sigma->0) =    -1004.94755080


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




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


    POTLOK:  cpu time      0.4463: real time      0.4476
    SETDIJ:  cpu time      1.8481: real time      1.8529
    TRIAL :  cpu time      1.8609: real time      1.8662
    CORREC:  cpu time      2.9345: real time      2.9418
    CHARGE:  cpu time      0.1857: real time      0.1865
    --------------------------------------------
      LOOP:  cpu time      7.2762: real time      7.2963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1654902E-05  ( 0.3200137E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435499 magnetization       0.0689758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75245760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05558100
  PAW double counting   =     84619.29008891   -92053.66990977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03154119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755245 eV

  energy without entropy =    -1004.94755245  energy(sigma->0) =    -1004.94755245


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




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


    POTLOK:  cpu time      0.5122: real time      0.5134
    SETDIJ:  cpu time      1.8448: real time      1.8497
    TRIAL :  cpu time      1.8705: real time      1.8758
    CORREC:  cpu time      2.7365: real time      2.7438
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.1120: real time      7.1316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613123E-05  ( 0.3198651E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435545 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75370040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05565922
  PAW double counting   =     84619.28807229   -92053.66785136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.03042001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755407 eV

  energy without entropy =    -1004.94755407  energy(sigma->0) =    -1004.94755407


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




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


    POTLOK:  cpu time      0.4390: real time      0.4401
    SETDIJ:  cpu time      1.8657: real time      1.8706
    TRIAL :  cpu time      1.9418: real time      1.9474
    CORREC:  cpu time      2.8344: real time      2.8418
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.2252: real time      7.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574619E-05  ( 0.3221998E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435589 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75490741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05573497
  PAW double counting   =     84619.28612313   -92053.66586384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02932868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755564 eV

  energy without entropy =    -1004.94755564  energy(sigma->0) =    -1004.94755564


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




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


    POTLOK:  cpu time      0.4418: real time      0.4428
    SETDIJ:  cpu time      1.8495: real time      1.8543
    TRIAL :  cpu time      1.9174: real time      1.9230
    CORREC:  cpu time      2.7788: real time      2.7861
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1319: real time      7.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539200E-05  ( 0.3228480E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435633 magnetization       0.0689756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75608153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05580847
  PAW double counting   =     84619.28423535   -92053.66394080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02826487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755718 eV

  energy without entropy =    -1004.94755718  energy(sigma->0) =    -1004.94755718


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




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


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.8381: real time      1.8427
    TRIAL :  cpu time      1.9059: real time      1.9114
    CORREC:  cpu time      2.9351: real time      2.9427
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.2674: real time      7.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512264E-05  ( 0.3187937E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435676 magnetization       0.0689756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75723004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05588022
  PAW double counting   =     84619.28239246   -92053.66206505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02722247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94755869 eV

  energy without entropy =    -1004.94755869  energy(sigma->0) =    -1004.94755869


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




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


    POTLOK:  cpu time      0.4929: real time      0.4943
    SETDIJ:  cpu time      1.8422: real time      1.8470
    TRIAL :  cpu time      1.8276: real time      1.8329
    CORREC:  cpu time      2.7279: real time      2.7348
    CHARGE:  cpu time      0.1667: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.0585: real time      7.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495820E-05  ( 0.3169149E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435719 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75836222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05595087
  PAW double counting   =     84619.28057505   -92053.66021646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02619362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756019 eV

  energy without entropy =    -1004.94756019  energy(sigma->0) =    -1004.94756019


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8578: real time      1.8627
    TRIAL :  cpu time      1.9179: real time      1.9233
    CORREC:  cpu time      2.7708: real time      2.7780
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.1474: real time      7.1665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483480E-05  ( 0.3130743E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435762 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.75948212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05602069
  PAW double counting   =     84619.27877644   -92053.65838795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02517493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756167 eV

  energy without entropy =    -1004.94756167  energy(sigma->0) =    -1004.94756167


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




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


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8559: real time      1.8607
    TRIAL :  cpu time      1.9590: real time      1.9646
    CORREC:  cpu time      2.7727: real time      2.7801
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1768: real time      7.1962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473600E-05  ( 0.3122715E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435805 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76059211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05608985
  PAW double counting   =     84619.27699303   -92053.65657558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02416452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756315 eV

  energy without entropy =    -1004.94756315  energy(sigma->0) =    -1004.94756315


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8583: real time      1.8632
    TRIAL :  cpu time      1.9485: real time      1.9540
    CORREC:  cpu time      2.8684: real time      2.8759
    CHARGE:  cpu time      0.1777: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      7.3096: real time      7.3293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1464985E-05  ( 0.3115679E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435848 magnetization       0.0689754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76169358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05615843
  PAW double counting   =     84619.27522272   -92053.65477715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02316122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756461 eV

  energy without entropy =    -1004.94756461  energy(sigma->0) =    -1004.94756461


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




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


    POTLOK:  cpu time      0.5355: real time      0.5370
    SETDIJ:  cpu time      1.9378: real time      1.9428
    TRIAL :  cpu time      2.1021: real time      2.1082
    CORREC:  cpu time      2.7170: real time      2.7241
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.4422: real time      7.4625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457462E-05  ( 0.3114001E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435890 magnetization       0.0689754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76278769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05622651
  PAW double counting   =     84619.27346398   -92053.65299091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02216415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756607 eV

  energy without entropy =    -1004.94756607  energy(sigma->0) =    -1004.94756607


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8294: real time      1.8342
    TRIAL :  cpu time      1.9445: real time      1.9504
    CORREC:  cpu time      2.8100: real time      2.8174
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.1905: real time      7.2101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450753E-05  ( 0.3095289E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435933 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76387531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05629416
  PAW double counting   =     84619.27171554   -92053.65121548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02117261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756752 eV

  energy without entropy =    -1004.94756752  energy(sigma->0) =    -1004.94756752


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




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


    POTLOK:  cpu time      0.4458: real time      0.4468
    SETDIJ:  cpu time      1.8525: real time      1.8573
    TRIAL :  cpu time      1.8611: real time      1.8665
    CORREC:  cpu time      2.7014: real time      2.7084
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.0162: real time      7.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444976E-05  ( 0.3085615E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2435975 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76495727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05636142
  PAW double counting   =     84619.26997621   -92053.64944958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.02018593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94756896 eV

  energy without entropy =    -1004.94756896  energy(sigma->0) =    -1004.94756896


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8473: real time      1.8516
    TRIAL :  cpu time      1.8892: real time      1.8939
    CORREC:  cpu time      2.6946: real time      2.7010
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.0260: real time      7.0433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439839E-05  ( 0.3086054E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436017 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76603431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05642834
  PAW double counting   =     84619.26824490   -92053.64769204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01920349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757040 eV

  energy without entropy =    -1004.94757040  energy(sigma->0) =    -1004.94757040


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8649: real time      1.8693
    TRIAL :  cpu time      2.0776: real time      2.0828
    CORREC:  cpu time      2.7780: real time      2.7845
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.3373: real time      7.3552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434833E-05  ( 0.3117280E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436059 magnetization       0.0689752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76710658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05649495
  PAW double counting   =     84619.26652132   -92053.64594257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01822516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757184 eV

  energy without entropy =    -1004.94757184  energy(sigma->0) =    -1004.94757184


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




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


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.8424: real time      1.8467
    TRIAL :  cpu time      1.8875: real time      1.8923
    CORREC:  cpu time      2.7336: real time      2.7401
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.0807: real time      7.0978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430279E-05  ( 0.3097400E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436101 magnetization       0.0689752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76817469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05656127
  PAW double counting   =     84619.26480459   -92053.64420020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01725043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757327 eV

  energy without entropy =    -1004.94757327  energy(sigma->0) =    -1004.94757327


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




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


    POTLOK:  cpu time      0.5294: real time      0.5307
    SETDIJ:  cpu time      1.8907: real time      1.8952
    TRIAL :  cpu time      1.8248: real time      1.8322
    CORREC:  cpu time      2.6984: real time      2.7047
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.0977: real time      7.1177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425957E-05  ( 0.3086319E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436143 magnetization       0.0689752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.76923865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05662731
  PAW double counting   =     84619.26309466   -92053.64246489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01627933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757469 eV

  energy without entropy =    -1004.94757469  energy(sigma->0) =    -1004.94757469


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




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


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.8911: real time      1.8956
    TRIAL :  cpu time      1.8278: real time      1.8325
    CORREC:  cpu time      2.6859: real time      2.6922
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.0377: real time      7.0547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421926E-05  ( 0.3116322E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436185 magnetization       0.0689751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77029879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05669309
  PAW double counting   =     84619.26139099   -92053.64073605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01531155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757612 eV

  energy without entropy =    -1004.94757612  energy(sigma->0) =    -1004.94757612


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




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


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      2.0010: real time      2.0058
    TRIAL :  cpu time      2.0515: real time      2.0566
    CORREC:  cpu time      2.7717: real time      2.7783
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4193: real time      7.4373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418055E-05  ( 0.3104501E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436226 magnetization       0.0689751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77135547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05675863
  PAW double counting   =     84619.25969302   -92053.63901313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01434679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757753 eV

  energy without entropy =    -1004.94757753  energy(sigma->0) =    -1004.94757753


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




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


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.8865: real time      1.8910
    TRIAL :  cpu time      2.0374: real time      2.0425
    CORREC:  cpu time      2.7649: real time      2.7714
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.2859: real time      7.3036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414766E-05  ( 0.3109814E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436268 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77240908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05682397
  PAW double counting   =     84619.25800019   -92053.63729549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01338473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94757895 eV

  energy without entropy =    -1004.94757895  energy(sigma->0) =    -1004.94757895


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




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


    POTLOK:  cpu time      0.5197: real time      0.5209
    SETDIJ:  cpu time      1.8611: real time      1.8655
    TRIAL :  cpu time      1.8479: real time      1.8526
    CORREC:  cpu time      2.6901: real time      2.6965
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.0629: real time      7.0800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411798E-05  ( 0.3108712E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436309 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77346003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05688912
  PAW double counting   =     84619.25631190   -92053.63558252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01242502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758036 eV

  energy without entropy =    -1004.94758036  energy(sigma->0) =    -1004.94758036


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




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


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8385: real time      1.8429
    TRIAL :  cpu time      1.8796: real time      1.8844
    CORREC:  cpu time      2.7043: real time      2.7107
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.0113: real time      7.0282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408800E-05  ( 0.3142685E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436351 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77450822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05695408
  PAW double counting   =     84619.25462829   -92053.63387433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01146778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758177 eV

  energy without entropy =    -1004.94758177  energy(sigma->0) =    -1004.94758177


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




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


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      1.8746: real time      1.8790
    TRIAL :  cpu time      1.9271: real time      1.9320
    CORREC:  cpu time      2.8099: real time      2.8165
    CHARGE:  cpu time      0.1539: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.2146: real time      7.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405977E-05  ( 0.3120999E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436392 magnetization       0.0689749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77555401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05701888
  PAW double counting   =     84619.25294879   -92053.63217035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.01051268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758318 eV

  energy without entropy =    -1004.94758318  energy(sigma->0) =    -1004.94758318


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




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


    POTLOK:  cpu time      0.4471: real time      0.4481
    SETDIJ:  cpu time      1.8759: real time      1.8803
    TRIAL :  cpu time      2.0668: real time      2.0720
    CORREC:  cpu time      2.7367: real time      2.7432
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.2710: real time      7.2891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403721E-05  ( 0.3126246E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436433 magnetization       0.0689749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77659772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05708353
  PAW double counting   =     84619.25127292   -92053.63047006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00955945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758458 eV

  energy without entropy =    -1004.94758458  energy(sigma->0) =    -1004.94758458


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




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


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8737: real time      1.8782
    TRIAL :  cpu time      1.9283: real time      1.9332
    CORREC:  cpu time      2.6871: real time      2.6934
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.0787: real time      7.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401611E-05  ( 0.3148690E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436474 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77763960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05714806
  PAW double counting   =     84619.24960025   -92053.62877304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00860785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758598 eV

  energy without entropy =    -1004.94758598  energy(sigma->0) =    -1004.94758598


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




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


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      1.8576: real time      1.8620
    TRIAL :  cpu time      2.0533: real time      2.0585
    CORREC:  cpu time      2.7487: real time      2.7552
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.2544: real time      7.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399705E-05  ( 0.3120151E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436515 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77867994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05721248
  PAW double counting   =     84619.24793035   -92053.62707884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00765763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758738 eV

  energy without entropy =    -1004.94758738  energy(sigma->0) =    -1004.94758738


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




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


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      1.8549: real time      1.8593
    TRIAL :  cpu time      1.8679: real time      1.8726
    CORREC:  cpu time      2.8958: real time      2.9026
    CHARGE:  cpu time      0.1810: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      7.2483: real time      7.2661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398264E-05  ( 0.3160380E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436556 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.77971897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05727681
  PAW double counting   =     84619.24626284   -92053.62538707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00670858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94758878 eV

  energy without entropy =    -1004.94758878  energy(sigma->0) =    -1004.94758878


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




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


    POTLOK:  cpu time      0.5241: real time      0.5254
    SETDIJ:  cpu time      1.8563: real time      1.8607
    TRIAL :  cpu time      1.8721: real time      1.8769
    CORREC:  cpu time      2.8033: real time      2.8099
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      7.2300: real time      7.2475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395660E-05  ( 0.3155297E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436597 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78075604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05734101
  PAW double counting   =     84619.24459841   -92053.62369845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00576130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759017 eV

  energy without entropy =    -1004.94759017  energy(sigma->0) =    -1004.94759017


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




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


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.8479: real time      1.8522
    TRIAL :  cpu time      2.0713: real time      2.0765
    CORREC:  cpu time      2.7419: real time      2.7484
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.2591: real time      7.2766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393637E-05  ( 0.3153123E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436638 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78179137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05740509
  PAW double counting   =     84619.24293683   -92053.62201275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00481556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759157 eV

  energy without entropy =    -1004.94759157  energy(sigma->0) =    -1004.94759157


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




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


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8844: real time      1.8889
    TRIAL :  cpu time      1.9006: real time      1.9054
    CORREC:  cpu time      2.7696: real time      2.7762
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1483: real time      7.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391789E-05  ( 0.3145992E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436679 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78282516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05746906
  PAW double counting   =     84619.24127777   -92053.62032965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00387117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759296 eV

  energy without entropy =    -1004.94759296  energy(sigma->0) =    -1004.94759296


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




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


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.8438: real time      1.8481
    TRIAL :  cpu time      1.8497: real time      1.8543
    CORREC:  cpu time      2.7344: real time      2.7408
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.0300: real time      7.0473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390217E-05  ( 0.3171867E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436719 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78385765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05753294
  PAW double counting   =     84619.23962089   -92053.61864879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00292794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759435 eV

  energy without entropy =    -1004.94759435  energy(sigma->0) =    -1004.94759435


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




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


    POTLOK:  cpu time      0.4875: real time      0.4886
    SETDIJ:  cpu time      1.9012: real time      1.9057
    TRIAL :  cpu time      1.8704: real time      1.8751
    CORREC:  cpu time      2.8010: real time      2.8076
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.2213: real time      7.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388733E-05  ( 0.3170717E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436760 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78488907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05759675
  PAW double counting   =     84619.23796583   -92053.61696979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00198565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759574 eV

  energy without entropy =    -1004.94759574  energy(sigma->0) =    -1004.94759574


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




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


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.8895: real time      1.8940
    TRIAL :  cpu time      1.8606: real time      1.8653
    CORREC:  cpu time      2.7648: real time      2.7713
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.1252: real time      7.1425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387612E-05  ( 0.3173388E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436801 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78591966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05766050
  PAW double counting   =     84619.23631224   -92053.61529232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00104409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759713 eV

  energy without entropy =    -1004.94759713  energy(sigma->0) =    -1004.94759713


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      1.8482: real time      1.8528
    CORREC:  cpu time      2.7739: real time      2.7805
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0788: real time      7.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386245E-05  ( 0.3164972E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436841 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78694913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05772418
  PAW double counting   =     84619.23466049   -92053.61361674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.00010349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759851 eV

  energy without entropy =    -1004.94759851  energy(sigma->0) =    -1004.94759851


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




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


    POTLOK:  cpu time      0.4469: real time      0.4479
    SETDIJ:  cpu time      1.8502: real time      1.8546
    TRIAL :  cpu time      1.8468: real time      1.8515
    CORREC:  cpu time      2.7403: real time      2.7467
    CHARGE:  cpu time      0.1555: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.0411: real time      7.0619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1383611E-05  ( 0.3186675E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436881 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78797605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05778768
  PAW double counting   =     84619.23301232   -92053.61194486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99916518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94759990 eV

  energy without entropy =    -1004.94759990  energy(sigma->0) =    -1004.94759990


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




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


    POTLOK:  cpu time      0.5244: real time      0.5256
    SETDIJ:  cpu time      1.8497: real time      1.8541
    TRIAL :  cpu time      2.0298: real time      2.0348
    CORREC:  cpu time      2.7543: real time      2.7608
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381180E-05  ( 0.3182360E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436922 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.78900081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05785105
  PAW double counting   =     84619.23136734   -92053.61027629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99822876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760128 eV

  energy without entropy =    -1004.94760128  energy(sigma->0) =    -1004.94760128


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




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


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8549: real time      1.8592
    TRIAL :  cpu time      1.9061: real time      1.9108
    CORREC:  cpu time      2.6862: real time      2.6926
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.0783: real time      7.0953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379129E-05  ( 0.3161002E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2436962 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79002368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05791428
  PAW double counting   =     84619.22972517   -92053.60861063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99729400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760266 eV

  energy without entropy =    -1004.94760266  energy(sigma->0) =    -1004.94760266


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




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


    POTLOK:  cpu time      0.4940: real time      0.4952
    SETDIJ:  cpu time      1.8521: real time      1.8564
    TRIAL :  cpu time      1.8375: real time      1.8422
    CORREC:  cpu time      2.7077: real time      2.7141
    CHARGE:  cpu time      0.1539: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.0464: real time      7.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377455E-05  ( 0.3179224E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437002 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79104495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05797741
  PAW double counting   =     84619.22808538   -92053.60694746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99636062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760403 eV

  energy without entropy =    -1004.94760403  energy(sigma->0) =    -1004.94760403


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




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


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8418: real time      1.8461
    TRIAL :  cpu time      1.8328: real time      1.8375
    CORREC:  cpu time      2.6693: real time      2.6756
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      6.9634: real time      6.9806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375840E-05  ( 0.3176302E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437042 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79206487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05804045
  PAW double counting   =     84619.22644762   -92053.60528640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99542841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760541 eV

  energy without entropy =    -1004.94760541  energy(sigma->0) =    -1004.94760541


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8774: real time      1.8819
    TRIAL :  cpu time      2.0342: real time      2.0394
    CORREC:  cpu time      2.7743: real time      2.7808
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.2907: real time      7.3114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374574E-05  ( 0.3185388E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437082 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79308369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05810342
  PAW double counting   =     84619.22481152   -92053.60362708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99449715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760678 eV

  energy without entropy =    -1004.94760678  energy(sigma->0) =    -1004.94760678


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




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


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.8397: real time      1.8440
    TRIAL :  cpu time      1.9846: real time      1.9896
    CORREC:  cpu time      2.7250: real time      2.7314
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.1654: real time      7.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373453E-05  ( 0.3187660E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437122 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79410160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05816632
  PAW double counting   =     84619.22317678   -92053.60196920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99356666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760816 eV

  energy without entropy =    -1004.94760816  energy(sigma->0) =    -1004.94760816


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




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


    POTLOK:  cpu time      0.4977: real time      0.4988
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      1.8562: real time      1.8609
    CORREC:  cpu time      2.7314: real time      2.7378
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.1022: real time      7.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372508E-05  ( 0.3195981E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437162 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79511874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05822918
  PAW double counting   =     84619.22154325   -92053.60031259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99263682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94760953 eV

  energy without entropy =    -1004.94760953  energy(sigma->0) =    -1004.94760953


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




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


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.8419: real time      1.8463
    TRIAL :  cpu time      1.8422: real time      1.8468
    CORREC:  cpu time      2.6829: real time      2.6893
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      6.9922: real time      7.0093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371634E-05  ( 0.3187344E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437202 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79613523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05829199
  PAW double counting   =     84619.21991080   -92053.59865712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99170753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761090 eV

  energy without entropy =    -1004.94761090  energy(sigma->0) =    -1004.94761090


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




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


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      1.8671: real time      1.8715
    TRIAL :  cpu time      1.9746: real time      1.9795
    CORREC:  cpu time      2.7851: real time      2.7917
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.2200: real time      7.2374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370994E-05  ( 0.3181908E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437242 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79715122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05835476
  PAW double counting   =     84619.21827920   -92053.59700257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.99077864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761227 eV

  energy without entropy =    -1004.94761227  energy(sigma->0) =    -1004.94761227


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8429: real time      1.8473
    TRIAL :  cpu time      1.9833: real time      1.9883
    CORREC:  cpu time      2.7318: real time      2.7383
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1528: real time      7.1700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370514E-05  ( 0.3189398E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437282 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79816688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05841751
  PAW double counting   =     84619.21664819   -92053.59534866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98985001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761364 eV

  energy without entropy =    -1004.94761364  energy(sigma->0) =    -1004.94761364


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8863: real time      1.8908
    TRIAL :  cpu time      1.9559: real time      1.9608
    CORREC:  cpu time      2.6911: real time      2.6975
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.1452: real time      7.1625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370077E-05  ( 0.3179852E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437322 magnetization       0.0689746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.79918232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05848025
  PAW double counting   =     84619.21501760   -92053.59369520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98892153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761501 eV

  energy without entropy =    -1004.94761501  energy(sigma->0) =    -1004.94761501


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




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


    POTLOK:  cpu time      0.4491: real time      0.4502
    SETDIJ:  cpu time      1.8364: real time      1.8407
    TRIAL :  cpu time      1.8890: real time      1.8938
    CORREC:  cpu time      2.6790: real time      2.6854
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.0014: real time      7.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369423E-05  ( 0.3207127E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437362 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80019720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05854294
  PAW double counting   =     84619.21338791   -92053.59204271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98799352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761638 eV

  energy without entropy =    -1004.94761638  energy(sigma->0) =    -1004.94761638


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




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


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.8510: real time      1.8554
    TRIAL :  cpu time      1.9146: real time      1.9195
    CORREC:  cpu time      2.8644: real time      2.8711
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.2585: real time      7.2763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368244E-05  ( 0.3191905E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437402 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80121118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05860558
  PAW double counting   =     84619.21175961   -92053.59039170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98706625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761775 eV

  energy without entropy =    -1004.94761775  energy(sigma->0) =    -1004.94761775


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




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


    POTLOK:  cpu time      0.5265: real time      0.5277
    SETDIJ:  cpu time      1.8616: real time      1.8660
    TRIAL :  cpu time      1.8525: real time      1.8572
    CORREC:  cpu time      2.7604: real time      2.7669
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.1487: real time      7.1660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367458E-05  ( 0.3188141E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437442 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80222441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05866816
  PAW double counting   =     84619.21013246   -92053.58874193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98613959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94761912 eV

  energy without entropy =    -1004.94761912  energy(sigma->0) =    -1004.94761912


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




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


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.8471: real time      1.8514
    TRIAL :  cpu time      1.9490: real time      1.9539
    CORREC:  cpu time      2.7954: real time      2.8020
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.2093: real time      7.2268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366789E-05  ( 0.3199291E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437482 magnetization       0.0689747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80323711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05873071
  PAW double counting   =     84619.20850614   -92053.58709306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98521336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762049 eV

  energy without entropy =    -1004.94762049  energy(sigma->0) =    -1004.94762049


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




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


    POTLOK:  cpu time      0.4517: real time      0.4528
    SETDIJ:  cpu time      1.8355: real time      1.8398
    TRIAL :  cpu time      1.9886: real time      1.9936
    CORREC:  cpu time      2.7433: real time      2.7497
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1626: real time      7.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366338E-05  ( 0.3182349E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437522 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80424949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05879323
  PAW double counting   =     84619.20688031   -92053.58544474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98428735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762185 eV

  energy without entropy =    -1004.94762185  energy(sigma->0) =    -1004.94762185


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




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


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.8451: real time      1.8497
    CORREC:  cpu time      2.7043: real time      2.7107
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.0061: real time      7.0231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365930E-05  ( 0.3186797E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437562 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80526158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05885574
  PAW double counting   =     84619.20525505   -92053.58379706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98336157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762322 eV

  energy without entropy =    -1004.94762322  energy(sigma->0) =    -1004.94762322


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




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


    POTLOK:  cpu time      0.5181: real time      0.5193
    SETDIJ:  cpu time      1.8768: real time      1.8813
    TRIAL :  cpu time      1.9787: real time      1.9837
    CORREC:  cpu time      2.6859: real time      2.6923
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.2121: real time      7.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365202E-05  ( 0.3194004E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437601 magnetization       0.0689748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80627320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05891821
  PAW double counting   =     84619.20363069   -92053.58215033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98243614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762458 eV

  energy without entropy =    -1004.94762458  energy(sigma->0) =    -1004.94762458


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8535: real time      1.8579
    TRIAL :  cpu time      1.8537: real time      1.8584
    CORREC:  cpu time      2.7609: real time      2.7674
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.0700: real time      7.0871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364460E-05  ( 0.3205744E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437641 magnetization       0.0689749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80728436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05898064
  PAW double counting   =     84619.20200727   -92053.58050461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98151109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762595 eV

  energy without entropy =    -1004.94762595  energy(sigma->0) =    -1004.94762595


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




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


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.8420: real time      1.8463
    TRIAL :  cpu time      1.8437: real time      1.8484
    CORREC:  cpu time      2.7975: real time      2.8041
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0805: real time      7.0976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363791E-05  ( 0.3175747E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437681 magnetization       0.0689749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80829512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05904305
  PAW double counting   =     84619.20038469   -92053.57885979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.98058634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762731 eV

  energy without entropy =    -1004.94762731  energy(sigma->0) =    -1004.94762731


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




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


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.8348: real time      1.8391
    TRIAL :  cpu time      1.8495: real time      1.8542
    CORREC:  cpu time      2.7059: real time      2.7123
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.0144: real time      7.0314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363369E-05  ( 0.3216965E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437721 magnetization       0.0689749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.80930557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05910543
  PAW double counting   =     84619.19876281   -92053.57721574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97966180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762867 eV

  energy without entropy =    -1004.94762867  energy(sigma->0) =    -1004.94762867


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




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


    POTLOK:  cpu time      0.5223: real time      0.5236
    SETDIJ:  cpu time      1.8371: real time      1.8414
    TRIAL :  cpu time      1.9647: real time      1.9697
    CORREC:  cpu time      2.7439: real time      2.7504
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.2271: real time      7.2449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362714E-05  ( 0.3189223E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437761 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81031581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05916780
  PAW double counting   =     84619.19714152   -92053.57557233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97873741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763004 eV

  energy without entropy =    -1004.94763004  energy(sigma->0) =    -1004.94763004


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




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


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      1.8988: real time      1.9037
    CORREC:  cpu time      2.7373: real time      2.7438
    CHARGE:  cpu time      0.1807: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      7.1599: real time      7.1774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362496E-05  ( 0.3196851E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437800 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81132592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05923015
  PAW double counting   =     84619.19552068   -92053.57392942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97781307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763140 eV

  energy without entropy =    -1004.94763140  energy(sigma->0) =    -1004.94763140


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




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


    POTLOK:  cpu time      0.5301: real time      0.5314
    SETDIJ:  cpu time      1.8440: real time      1.8484
    TRIAL :  cpu time      1.8460: real time      1.8507
    CORREC:  cpu time      2.6795: real time      2.6858
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.0499: real time      7.0670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362161E-05  ( 0.3204509E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437840 magnetization       0.0689750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81233599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05929250
  PAW double counting   =     84619.19390016   -92053.57228690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97688873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763276 eV

  energy without entropy =    -1004.94763276  energy(sigma->0) =    -1004.94763276


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




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


    POTLOK:  cpu time      0.5162: real time      0.5174
    SETDIJ:  cpu time      1.8485: real time      1.8529
    TRIAL :  cpu time      1.8511: real time      1.8558
    CORREC:  cpu time      2.6651: real time      2.6714
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0249: real time      7.0423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361943E-05  ( 0.3203473E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437880 magnetization       0.0689751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81334611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05935485
  PAW double counting   =     84619.19227985   -92053.57064461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97596429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763412 eV

  energy without entropy =    -1004.94763412  energy(sigma->0) =    -1004.94763412


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




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


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.8615: real time      1.8659
    TRIAL :  cpu time      2.0724: real time      2.0776
    CORREC:  cpu time      2.7836: real time      2.7901
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3175: real time      7.3355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361841E-05  ( 0.3190621E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437920 magnetization       0.0689751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81435637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05941720
  PAW double counting   =     84619.19065959   -92053.56900242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97503968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763549 eV

  energy without entropy =    -1004.94763549  energy(sigma->0) =    -1004.94763549


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




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


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.9791: real time      1.9841
    CORREC:  cpu time      2.7327: real time      2.7392
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.1854: real time      7.2028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361856E-05  ( 0.3227584E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437959 magnetization       0.0689751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81536683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05947957
  PAW double counting   =     84619.18903932   -92053.56736026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97411484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763685 eV

  energy without entropy =    -1004.94763685  energy(sigma->0) =    -1004.94763685


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




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


    POTLOK:  cpu time      0.5274: real time      0.5287
    SETDIJ:  cpu time      1.8539: real time      1.8583
    TRIAL :  cpu time      1.8473: real time      1.8519
    CORREC:  cpu time      2.6616: real time      2.6679
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.0339: real time      7.0509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361681E-05  ( 0.3193471E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2437999 magnetization       0.0689752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81637756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05954195
  PAW double counting   =     84619.18741896   -92053.56571803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97318972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763821 eV

  energy without entropy =    -1004.94763821  energy(sigma->0) =    -1004.94763821


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




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


    POTLOK:  cpu time      0.5141: real time      0.5154
    SETDIJ:  cpu time      1.8454: real time      1.8498
    TRIAL :  cpu time      1.8408: real time      1.8455
    CORREC:  cpu time      2.7151: real time      2.7215
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.0594: real time      7.0765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361870E-05  ( 0.3216613E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438039 magnetization       0.0689752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81738860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05960435
  PAW double counting   =     84619.18579842   -92053.56407566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97226427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94763957 eV

  energy without entropy =    -1004.94763957  energy(sigma->0) =    -1004.94763957


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




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


    POTLOK:  cpu time      0.4513: real time      0.4523
    SETDIJ:  cpu time      1.8464: real time      1.8508
    TRIAL :  cpu time      1.9478: real time      1.9528
    CORREC:  cpu time      2.8210: real time      2.8276
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.2179: real time      7.2356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361390E-05  ( 0.3213052E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438079 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81839952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05966673
  PAW double counting   =     84619.18417834   -92053.56243380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97133888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764093 eV

  energy without entropy =    -1004.94764093  energy(sigma->0) =    -1004.94764093


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      1.9252: real time      1.9301
    CORREC:  cpu time      2.7521: real time      2.7586
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1296: real time      7.1469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361041E-05  ( 0.3209331E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438119 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.81941032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05972911
  PAW double counting   =     84619.18255872   -92053.56079245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.97041354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764229 eV

  energy without entropy =    -1004.94764229  energy(sigma->0) =    -1004.94764229


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




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


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      1.9315: real time      1.9364
    CORREC:  cpu time      2.6787: real time      2.6850
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.0604: real time      7.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360284E-05  ( 0.3221756E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438158 magnetization       0.0689753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82042057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05979144
  PAW double counting   =     84619.18094017   -92053.55915225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96948864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764365 eV

  energy without entropy =    -1004.94764365  energy(sigma->0) =    -1004.94764365


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      2.0530: real time      2.0581
    CORREC:  cpu time      2.7472: real time      2.7537
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.2566: real time      7.2742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359411E-05  ( 0.3212476E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438198 magnetization       0.0689754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82143023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05985373
  PAW double counting   =     84619.17932274   -92053.55751327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96856419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764501 eV

  energy without entropy =    -1004.94764501  energy(sigma->0) =    -1004.94764501


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8500: real time      1.8544
    TRIAL :  cpu time      1.8655: real time      1.8702
    CORREC:  cpu time      2.7861: real time      2.7927
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.1135: real time      7.1309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358654E-05  ( 0.3204026E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438238 magnetization       0.0689754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82243935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05991599
  PAW double counting   =     84619.17770640   -92053.55587544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96764016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764637 eV

  energy without entropy =    -1004.94764637  energy(sigma->0) =    -1004.94764637


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




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


    POTLOK:  cpu time      0.5277: real time      0.5289
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      1.8654: real time      1.8701
    CORREC:  cpu time      2.7455: real time      2.7519
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.1414: real time      7.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357941E-05  ( 0.3212038E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438278 magnetization       0.0689754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82344796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05997820
  PAW double counting   =     84619.17609108   -92053.55423872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96671653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764773 eV

  energy without entropy =    -1004.94764773  energy(sigma->0) =    -1004.94764773


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




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


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8409: real time      1.8453
    TRIAL :  cpu time      1.9669: real time      1.9719
    CORREC:  cpu time      2.7972: real time      2.8038
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.2162: real time      7.2339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357213E-05  ( 0.3215681E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438317 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82445611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06004038
  PAW double counting   =     84619.17447671   -92053.55260301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96579325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764909 eV

  energy without entropy =    -1004.94764909  energy(sigma->0) =    -1004.94764909


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




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


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8351: real time      1.8394
    TRIAL :  cpu time      1.9109: real time      1.9157
    CORREC:  cpu time      2.7762: real time      2.7827
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.1275: real time      7.1447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356108E-05  ( 0.3217994E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438357 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82546340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06010250
  PAW double counting   =     84619.17286387   -92053.55096894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96487067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765044 eV

  energy without entropy =    -1004.94765044  energy(sigma->0) =    -1004.94765044


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8351: real time      1.8395
    TRIAL :  cpu time      1.8347: real time      1.8393
    CORREC:  cpu time      2.8899: real time      2.8968
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1662: real time      7.1838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355089E-05  ( 0.3236799E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438396 magnetization       0.0689755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82646990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06016456
  PAW double counting   =     84619.17125247   -92053.54933641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96394872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765180 eV

  energy without entropy =    -1004.94765180  energy(sigma->0) =    -1004.94765180


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




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


    POTLOK:  cpu time      0.5376: real time      0.5389
    SETDIJ:  cpu time      1.8755: real time      1.8799
    TRIAL :  cpu time      2.1939: real time      2.1994
    CORREC:  cpu time      2.7019: real time      2.7083
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.4612: real time      7.4795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354099E-05  ( 0.3189244E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438436 magnetization       0.0689756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82747573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06022658
  PAW double counting   =     84619.16964236   -92053.54770525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96302731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765315 eV

  energy without entropy =    -1004.94765315  energy(sigma->0) =    -1004.94765315


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




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


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8363: real time      1.8407
    TRIAL :  cpu time      1.8986: real time      1.9035
    CORREC:  cpu time      2.7617: real time      2.7682
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.1147: real time      7.1320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353445E-05  ( 0.3232344E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438475 magnetization       0.0689756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82848093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06028855
  PAW double counting   =     84619.16803347   -92053.54607540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96210639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765451 eV

  energy without entropy =    -1004.94765451  energy(sigma->0) =    -1004.94765451


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8356: real time      1.8399
    TRIAL :  cpu time      1.8423: real time      1.8469
    CORREC:  cpu time      2.7649: real time      2.7715
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.0440: real time      7.0611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351917E-05  ( 0.3209387E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438515 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.82948501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06035044
  PAW double counting   =     84619.16642649   -92053.54444757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96118640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765586 eV

  energy without entropy =    -1004.94765586  energy(sigma->0) =    -1004.94765586


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




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


    POTLOK:  cpu time      0.4494: real time      0.4504
    SETDIJ:  cpu time      1.8391: real time      1.8435
    TRIAL :  cpu time      1.8308: real time      1.8354
    CORREC:  cpu time      2.6926: real time      2.6990
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      6.9613: real time      6.9786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350694E-05  ( 0.3218374E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438554 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83048800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06041225
  PAW double counting   =     84619.16482143   -92053.54282177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.96026731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765721 eV

  energy without entropy =    -1004.94765721  energy(sigma->0) =    -1004.94765721


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




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


    POTLOK:  cpu time      0.5338: real time      0.5351
    SETDIJ:  cpu time      2.0091: real time      2.0139
    TRIAL :  cpu time      1.9984: real time      2.0034
    CORREC:  cpu time      2.7445: real time      2.7510
    CHARGE:  cpu time      0.1939: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time      7.4809: real time      7.4989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1349399E-05  ( 0.3201427E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438594 magnetization       0.0689757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83148995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06047399
  PAW double counting   =     84619.16321818   -92053.54119789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95934908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765856 eV

  energy without entropy =    -1004.94765856  energy(sigma->0) =    -1004.94765856


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




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


    POTLOK:  cpu time      0.4858: real time      0.4869
    SETDIJ:  cpu time      1.8419: real time      1.8463
    TRIAL :  cpu time      1.9457: real time      1.9506
    CORREC:  cpu time      2.7057: real time      2.7121
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.1299: real time      7.1472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348293E-05  ( 0.3225653E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438633 magnetization       0.0689758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83249096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06053567
  PAW double counting   =     84619.16161660   -92053.53957580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95843161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765991 eV

  energy without entropy =    -1004.94765991  energy(sigma->0) =    -1004.94765991


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




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


    POTLOK:  cpu time      0.4733: real time      0.4744
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      1.9098: real time      1.9146
    CORREC:  cpu time      2.7508: real time      2.7573
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.1591: real time      7.1763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1346663E-05  ( 0.3199585E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438672 magnetization       0.0689758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83349065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06059725
  PAW double counting   =     84619.16001727   -92053.53795607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95751525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766125 eV

  energy without entropy =    -1004.94766125  energy(sigma->0) =    -1004.94766125


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




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


    POTLOK:  cpu time      0.4963: real time      0.4975
    SETDIJ:  cpu time      1.8806: real time      1.8850
    TRIAL :  cpu time      1.9244: real time      1.9293
    CORREC:  cpu time      2.7532: real time      2.7598
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.2097: real time      7.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345310E-05  ( 0.3219193E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438711 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83448908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06065875
  PAW double counting   =     84619.15842006   -92053.53633859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95659993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766260 eV

  energy without entropy =    -1004.94766260  energy(sigma->0) =    -1004.94766260


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




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


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      2.2512: real time      2.2565
    TRIAL :  cpu time      2.0187: real time      2.0238
    CORREC:  cpu time      2.7849: real time      2.7915
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6712: real time      7.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343869E-05  ( 0.3228295E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438750 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83548638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06072016
  PAW double counting   =     84619.15682483   -92053.53472319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95568555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766394 eV

  energy without entropy =    -1004.94766394  energy(sigma->0) =    -1004.94766394


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




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


    POTLOK:  cpu time      0.4710: real time      0.4721
    SETDIJ:  cpu time      1.8779: real time      1.8823
    TRIAL :  cpu time      1.8809: real time      1.8856
    CORREC:  cpu time      2.7600: real time      2.7665
    CHARGE:  cpu time      0.1811: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      7.1720: real time      7.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341643E-05  ( 0.3203929E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438789 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83648185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06078145
  PAW double counting   =     84619.15523263   -92053.53311096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95477275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766528 eV

  energy without entropy =    -1004.94766528  energy(sigma->0) =    -1004.94766528


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




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


    POTLOK:  cpu time      0.5339: real time      0.5352
    SETDIJ:  cpu time      1.8791: real time      1.8835
    TRIAL :  cpu time      1.8401: real time      1.8447
    CORREC:  cpu time      2.6900: real time      2.6963
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0957: real time      7.1130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339242E-05  ( 0.3228359E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438828 magnetization       0.0689759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83747509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06084259
  PAW double counting   =     84619.15364399   -92053.53150244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95386186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766662 eV

  energy without entropy =    -1004.94766662  energy(sigma->0) =    -1004.94766662


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




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


    POTLOK:  cpu time      0.5233: real time      0.5246
    SETDIJ:  cpu time      1.8563: real time      1.8607
    TRIAL :  cpu time      1.9201: real time      1.9249
    CORREC:  cpu time      2.7058: real time      2.7122
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1502: real time      7.1675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1336783E-05  ( 0.3208722E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438867 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83846623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06090358
  PAW double counting   =     84619.15205875   -92053.52989748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95295278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766796 eV

  energy without entropy =    -1004.94766796  energy(sigma->0) =    -1004.94766796


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




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


    POTLOK:  cpu time      0.4520: real time      0.4530
    SETDIJ:  cpu time      1.8621: real time      1.8665
    TRIAL :  cpu time      2.0635: real time      2.0686
    CORREC:  cpu time      2.8193: real time      2.8259
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3418: real time      7.3595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334687E-05  ( 0.3217157E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438906 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.83945544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06096444
  PAW double counting   =     84619.15047666   -92053.52829581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95204533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94766929 eV

  energy without entropy =    -1004.94766929  energy(sigma->0) =    -1004.94766929


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      1.8302: real time      1.8345
    TRIAL :  cpu time      1.9143: real time      1.9192
    CORREC:  cpu time      2.7129: real time      2.7194
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.0549: real time      7.0720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332664E-05  ( 0.3228225E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438944 magnetization       0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84044291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06102518
  PAW double counting   =     84619.14889743   -92053.52669716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95113936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767063 eV

  energy without entropy =    -1004.94767063  energy(sigma->0) =    -1004.94767063


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4932: real time      0.4944
    SETDIJ:  cpu time      1.8764: real time      1.8809
    TRIAL :  cpu time      1.9233: real time      1.9281
    CORREC:  cpu time      2.7913: real time      2.7979
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2303: real time      7.2478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330802E-05  ( 0.3214717E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2438983 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84142882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06108581
  PAW double counting   =     84619.14732084   -92053.52510126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.95023472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767196 eV

  energy without entropy =    -1004.94767196  energy(sigma->0) =    -1004.94767196


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8484: real time      1.8528
    TRIAL :  cpu time      1.9359: real time      1.9408
    CORREC:  cpu time      2.7142: real time      2.7206
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.1022: real time      7.1195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328750E-05  ( 0.3227640E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439021 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84241282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06114631
  PAW double counting   =     84619.14574736   -92053.52350863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94933169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767329 eV

  energy without entropy =    -1004.94767329  energy(sigma->0) =    -1004.94767329


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4545
    SETDIJ:  cpu time      1.8381: real time      1.8424
    TRIAL :  cpu time      2.0378: real time      2.0429
    CORREC:  cpu time      2.8105: real time      2.8172
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.3115: real time      7.3295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326684E-05  ( 0.3212703E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439060 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84339507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06120668
  PAW double counting   =     84619.14417681   -92053.52191907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94843016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767461 eV

  energy without entropy =    -1004.94767461  energy(sigma->0) =    -1004.94767461


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8537: real time      1.8581
    TRIAL :  cpu time      2.0836: real time      2.0888
    CORREC:  cpu time      2.8231: real time      2.8298
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3652: real time      7.3833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324908E-05  ( 0.3234038E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439098 magnetization       0.0689761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84437570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06126695
  PAW double counting   =     84619.14260895   -92053.52033234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94752999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767594 eV

  energy without entropy =    -1004.94767594  energy(sigma->0) =    -1004.94767594


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8510: real time      1.8554
    TRIAL :  cpu time      2.0602: real time      2.0654
    CORREC:  cpu time      2.7177: real time      2.7241
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.2329: real time      7.2504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323162E-05  ( 0.3235754E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439136 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84535489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06132711
  PAW double counting   =     84619.14104355   -92053.51874820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94663103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767726 eV

  energy without entropy =    -1004.94767726  energy(sigma->0) =    -1004.94767726


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.8868: real time      1.8912
    TRIAL :  cpu time      2.0110: real time      2.0161
    CORREC:  cpu time      2.7026: real time      2.7090
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.1990: real time      7.2165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321649E-05  ( 0.3215993E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439174 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84633281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06138719
  PAW double counting   =     84619.13948035   -92053.51716637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94573313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767858 eV

  energy without entropy =    -1004.94767858  energy(sigma->0) =    -1004.94767858


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.9287: real time      1.9336
    CORREC:  cpu time      2.8750: real time      2.8828
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.2740: real time      7.2927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320383E-05  ( 0.3224019E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439212 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84730962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06144719
  PAW double counting   =     84619.13791911   -92053.51558662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94483616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767990 eV

  energy without entropy =    -1004.94767990  energy(sigma->0) =    -1004.94767990


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4987: real time      0.4999
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.9011: real time      1.9059
    CORREC:  cpu time      2.7511: real time      2.7576
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.1589: real time      7.1762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319146E-05  ( 0.3228500E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439251 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84828547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06150712
  PAW double counting   =     84619.13635963   -92053.51400873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94393997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768122 eV

  energy without entropy =    -1004.94768122  energy(sigma->0) =    -1004.94768122


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4751
    SETDIJ:  cpu time      1.8329: real time      1.8372
    TRIAL :  cpu time      2.0266: real time      2.0317
    CORREC:  cpu time      2.7417: real time      2.7482
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.2192: real time      7.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318025E-05  ( 0.3212767E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439289 magnetization       0.0689762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.84926046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06156699
  PAW double counting   =     84619.13480172   -92053.51243250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94304448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768254 eV

  energy without entropy =    -1004.94768254  energy(sigma->0) =    -1004.94768254


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8518: real time      1.8562
    TRIAL :  cpu time      1.9378: real time      1.9427
    CORREC:  cpu time      2.7719: real time      2.7785
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.1661: real time      7.1834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317108E-05  ( 0.3217085E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439327 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85023472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06162681
  PAW double counting   =     84619.13324522   -92053.51085778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94214959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768386 eV

  energy without entropy =    -1004.94768386  energy(sigma->0) =    -1004.94768386


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8685: real time      1.8729
    TRIAL :  cpu time      1.9230: real time      1.9279
    CORREC:  cpu time      2.8890: real time      2.8958
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.3076: real time      7.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315770E-05  ( 0.3243521E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439364 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85120787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06168655
  PAW double counting   =     84619.13169067   -92053.50928510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94125562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768517 eV

  energy without entropy =    -1004.94768517  energy(sigma->0) =    -1004.94768517


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.5293: real time      0.5305
    SETDIJ:  cpu time      1.8906: real time      1.8951
    TRIAL :  cpu time      1.8946: real time      1.8994
    CORREC:  cpu time      2.7437: real time      2.7502
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.2266: real time      7.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314402E-05  ( 0.3203748E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439402 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85217998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06174621
  PAW double counting   =     84619.13013796   -92053.50771437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.94036251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768649 eV

  energy without entropy =    -1004.94768649  energy(sigma->0) =    -1004.94768649


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4753
    SETDIJ:  cpu time      1.8708: real time      1.8752
    TRIAL :  cpu time      1.9161: real time      1.9209
    CORREC:  cpu time      2.7590: real time      2.7655
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.1669: real time      7.1842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313383E-05  ( 0.3245430E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439440 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85315115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06180581
  PAW double counting   =     84619.12858695   -92053.50614543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93947018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768780 eV

  energy without entropy =    -1004.94768780  energy(sigma->0) =    -1004.94768780


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4572
    SETDIJ:  cpu time      1.8335: real time      1.8378
    TRIAL :  cpu time      1.8574: real time      1.8622
    CORREC:  cpu time      2.7998: real time      2.8064
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.0917: real time      7.1089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312161E-05  ( 0.3237208E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439478 magnetization       0.0689763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85412148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06186535
  PAW double counting   =     84619.12703750   -92053.50457815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93857853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768911 eV

  energy without entropy =    -1004.94768911  energy(sigma->0) =    -1004.94768911


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8377: real time      1.8421
    TRIAL :  cpu time      1.8574: real time      1.8621
    CORREC:  cpu time      2.6847: real time      2.6910
    CHARGE:  cpu time      0.1764: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.0117: real time      7.0288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311229E-05  ( 0.3237103E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439516 magnetization       0.0689764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85509108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06192484
  PAW double counting   =     84619.12548946   -92053.50301236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93768748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769042 eV

  energy without entropy =    -1004.94769042  energy(sigma->0) =    -1004.94769042


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.5339: real time      0.5351
    SETDIJ:  cpu time      1.8457: real time      1.8501
    TRIAL :  cpu time      2.0515: real time      2.0567
    CORREC:  cpu time      2.6980: real time      2.7044
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.2774: real time      7.2950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310371E-05  ( 0.3217789E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439554 magnetization       0.0689764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85606005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06198428
  PAW double counting   =     84619.12394268   -92053.50144791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93679693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769174 eV

  energy without entropy =    -1004.94769174  energy(sigma->0) =    -1004.94769174


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8473: real time      1.8516
    TRIAL :  cpu time      1.9223: real time      1.9272
    CORREC:  cpu time      2.7027: real time      2.7090
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.0877: real time      7.1049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309236E-05  ( 0.3235045E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439591 magnetization       0.0689764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85702803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06204365
  PAW double counting   =     84619.12239767   -92053.49988532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93590720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769304 eV

  energy without entropy =    -1004.94769304  energy(sigma->0) =    -1004.94769304


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4780
    SETDIJ:  cpu time      1.8322: real time      1.8365
    TRIAL :  cpu time      1.8528: real time      1.8574
    CORREC:  cpu time      2.7369: real time      2.7434
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.0561: real time      7.0732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307999E-05  ( 0.3220148E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439629 magnetization       0.0689764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85799508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06210296
  PAW double counting   =     84619.12085435   -92053.49832453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93501825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769435 eV

  energy without entropy =    -1004.94769435  energy(sigma->0) =    -1004.94769435


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4888: real time      0.4899
    SETDIJ:  cpu time      1.8256: real time      1.8299
    TRIAL :  cpu time      1.8447: real time      1.8494
    CORREC:  cpu time      2.6832: real time      2.6895
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.0077: real time      7.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306995E-05  ( 0.3237054E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439667 magnetization       0.0689764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85896128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06216220
  PAW double counting   =     84619.11931260   -92053.49676539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93412999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769566 eV

  energy without entropy =    -1004.94769566  energy(sigma->0) =    -1004.94769566


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4687: real time      0.4698
    SETDIJ:  cpu time      2.2624: real time      2.2678
    TRIAL :  cpu time      2.0995: real time      2.1054
    CORREC:  cpu time      2.8236: real time      2.8302
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.8017: real time      7.8213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305976E-05  ( 0.3220633E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439704 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.85992674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06222140
  PAW double counting   =     84619.11777226   -92053.49520775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93324233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769697 eV

  energy without entropy =    -1004.94769697  energy(sigma->0) =    -1004.94769697


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.8383: real time      1.8427
    TRIAL :  cpu time      1.9095: real time      1.9144
    CORREC:  cpu time      2.7354: real time      2.7418
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.1049: real time      7.1225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305161E-05  ( 0.3252604E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439742 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86089156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06228054
  PAW double counting   =     84619.11623319   -92053.49365146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93235518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769827 eV

  energy without entropy =    -1004.94769827  energy(sigma->0) =    -1004.94769827


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.5208: real time      0.5220
    SETDIJ:  cpu time      1.8172: real time      1.8215
    TRIAL :  cpu time      1.8372: real time      1.8418
    CORREC:  cpu time      2.7485: real time      2.7549
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.0746: real time      7.0917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304274E-05  ( 0.3208012E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439779 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86185584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06233965
  PAW double counting   =     84619.11469524   -92053.49209637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93146845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769957 eV

  energy without entropy =    -1004.94769957  energy(sigma->0) =    -1004.94769957


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.5308: real time      0.5320
    SETDIJ:  cpu time      1.8491: real time      1.8535
    TRIAL :  cpu time      1.8494: real time      1.8540
    CORREC:  cpu time      2.6698: real time      2.6761
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.0438: real time      7.0609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303764E-05  ( 0.3231382E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439817 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86281967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06239872
  PAW double counting   =     84619.11315827   -92053.49054232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.93058207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770088 eV

  energy without entropy =    -1004.94770088  energy(sigma->0) =    -1004.94770088


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      2.0373: real time      2.0421
    TRIAL :  cpu time      2.0615: real time      2.0666
    CORREC:  cpu time      2.7756: real time      2.7821
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.4714: real time      7.4894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303109E-05  ( 0.3242978E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439854 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86378318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06245777
  PAW double counting   =     84619.11162211   -92053.48898915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92969592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770218 eV

  energy without entropy =    -1004.94770218  energy(sigma->0) =    -1004.94770218


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4586
    SETDIJ:  cpu time      1.8846: real time      1.8890
    TRIAL :  cpu time      1.9303: real time      1.9352
    CORREC:  cpu time      2.7143: real time      2.7207
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1324: real time      7.1497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302586E-05  ( 0.3260324E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439892 magnetization       0.0689765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86474644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06251680
  PAW double counting   =     84619.11008663   -92053.48743672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92880994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770348 eV

  energy without entropy =    -1004.94770348  energy(sigma->0) =    -1004.94770348


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4947: real time      0.4958
    SETDIJ:  cpu time      1.8297: real time      1.8340
    TRIAL :  cpu time      1.8620: real time      1.8667
    CORREC:  cpu time      2.6954: real time      2.7018
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.0278: real time      7.0448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302105E-05  ( 0.3229520E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439929 magnetization       0.0689766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86570953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06257581
  PAW double counting   =     84619.10855173   -92053.48588494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92792406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770479 eV

  energy without entropy =    -1004.94770479  energy(sigma->0) =    -1004.94770479


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      1.8644: real time      1.8691
    CORREC:  cpu time      2.6861: real time      2.6925
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      6.9965: real time      7.0137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301421E-05  ( 0.3224506E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2439967 magnetization       0.0689766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86667203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06263478
  PAW double counting   =     84619.10701801   -92053.48433439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92703864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770609 eV

  energy without entropy =    -1004.94770609  energy(sigma->0) =    -1004.94770609


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8492: real time      1.8536
    TRIAL :  cpu time      1.9304: real time      1.9353
    CORREC:  cpu time      2.8358: real time      2.8425
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.2241: real time      7.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300679E-05  ( 0.3221827E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440004 magnetization       0.0689766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86763398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06269371
  PAW double counting   =     84619.10548541   -92053.48278506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92615367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770739 eV

  energy without entropy =    -1004.94770739  energy(sigma->0) =    -1004.94770739


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8341: real time      1.8384
    TRIAL :  cpu time      1.9781: real time      1.9830
    CORREC:  cpu time      2.7526: real time      2.7592
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.1842: real time      7.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299981E-05  ( 0.3248003E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440042 magnetization       0.0689766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86859543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06275260
  PAW double counting   =     84619.10395385   -92053.48123682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92526907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770869 eV

  energy without entropy =    -1004.94770869  energy(sigma->0) =    -1004.94770869


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8431: real time      1.8475
    TRIAL :  cpu time      2.0808: real time      2.0861
    CORREC:  cpu time      2.7486: real time      2.7551
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.2732: real time      7.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299239E-05  ( 0.3243040E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440079 magnetization       0.0689766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.86955648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06281147
  PAW double counting   =     84619.10242320   -92053.47968958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92438478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94770999 eV

  energy without entropy =    -1004.94770999  energy(sigma->0) =    -1004.94770999


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.8459: real time      1.8502
    TRIAL :  cpu time      1.9216: real time      1.9265
    CORREC:  cpu time      2.7412: real time      2.7477
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.1103: real time      7.1275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298686E-05  ( 0.3243666E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440116 magnetization       0.0689767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87051719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06287030
  PAW double counting   =     84619.10089337   -92053.47814322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92350075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771129 eV

  energy without entropy =    -1004.94771129  energy(sigma->0) =    -1004.94771129


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8564: real time      1.8608
    TRIAL :  cpu time      1.8690: real time      1.8737
    CORREC:  cpu time      2.7722: real time      2.7811
    CHARGE:  cpu time      0.1664: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.1217: real time      7.1417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298162E-05  ( 0.3227763E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440154 magnetization       0.0689767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87147761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06292912
  PAW double counting   =     84619.09936427   -92053.47659764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92261691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771258 eV

  energy without entropy =    -1004.94771258  energy(sigma->0) =    -1004.94771258


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.5197: real time      0.5209
    SETDIJ:  cpu time      1.8334: real time      1.8382
    TRIAL :  cpu time      1.8676: real time      1.8730
    CORREC:  cpu time      2.7571: real time      2.7643
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.1291: real time      7.1483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297332E-05  ( 0.3228132E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440191 magnetization       0.0689767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87243736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06298788
  PAW double counting   =     84619.09783645   -92053.47505343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92173361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771388 eV

  energy without entropy =    -1004.94771388  energy(sigma->0) =    -1004.94771388


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4799
    SETDIJ:  cpu time      1.8398: real time      1.8446
    TRIAL :  cpu time      1.9483: real time      1.9539
    CORREC:  cpu time      2.8151: real time      2.8225
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.2266: real time      7.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296474E-05  ( 0.3258959E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440228 magnetization       0.0689767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87339647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06304660
  PAW double counting   =     84619.09630987   -92053.47351054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.92085083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771518 eV

  energy without entropy =    -1004.94771518  energy(sigma->0) =    -1004.94771518


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8417: real time      1.8465
    TRIAL :  cpu time      1.9106: real time      1.9161
    CORREC:  cpu time      2.7992: real time      2.8065
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1567: real time      7.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295120E-05  ( 0.3230958E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440266 magnetization       0.0689767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87435454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06310525
  PAW double counting   =     84619.09478509   -92053.47196955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91996892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771647 eV

  energy without entropy =    -1004.94771647  energy(sigma->0) =    -1004.94771647


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.8332: real time      1.8377
    TRIAL :  cpu time      1.8544: real time      1.8597
    CORREC:  cpu time      2.6950: real time      2.7021
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      6.9939: real time      7.0126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294073E-05  ( 0.3244823E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440303 magnetization       0.0689768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87531165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06316383
  PAW double counting   =     84619.09326204   -92053.47043037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91908781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771777 eV

  energy without entropy =    -1004.94771777  energy(sigma->0) =    -1004.94771777


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.5374: real time      0.5389
    SETDIJ:  cpu time      1.8397: real time      1.8445
    TRIAL :  cpu time      1.8758: real time      1.8809
    CORREC:  cpu time      2.7524: real time      2.7596
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.1654: real time      7.1848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292952E-05  ( 0.3222981E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440340 magnetization       0.0689768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87626789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06322235
  PAW double counting   =     84619.09174055   -92053.46889286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91820740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94771906 eV

  energy without entropy =    -1004.94771906  energy(sigma->0) =    -1004.94771906


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




--------------------------------------- Iteration      2( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4716
    SETDIJ:  cpu time      1.8502: real time      1.8551
    TRIAL :  cpu time      1.9315: real time      1.9369
    CORREC:  cpu time      2.7669: real time      2.7738
    CHARGE:  cpu time      0.1637: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.1838: real time      7.2032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292094E-05  ( 0.3242589E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440377 magnetization       0.0689768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87722340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06328081
  PAW double counting   =     84619.09022043   -92053.46735680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91732759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772035 eV

  energy without entropy =    -1004.94772035  energy(sigma->0) =    -1004.94772035


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




--------------------------------------- Iteration      2( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8367: real time      1.8415
    TRIAL :  cpu time      1.8635: real time      1.8688
    CORREC:  cpu time      2.7585: real time      2.7654
    CHARGE:  cpu time      0.1436: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.0579: real time      7.0767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291177E-05  ( 0.3238025E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440414 magnetization       0.0689768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87817829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06333923
  PAW double counting   =     84619.08870152   -92053.46582203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91644827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772164 eV

  energy without entropy =    -1004.94772164  energy(sigma->0) =    -1004.94772164


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




--------------------------------------- Iteration      2( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8282: real time      1.8330
    TRIAL :  cpu time      1.8449: real time      1.8502
    CORREC:  cpu time      2.7097: real time      2.7166
    CHARGE:  cpu time      0.1526: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      6.9943: real time      7.0130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290478E-05  ( 0.3236891E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440451 magnetization       0.0689768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.87913270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06339762
  PAW double counting   =     84619.08718365   -92053.46428837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91556933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772293 eV

  energy without entropy =    -1004.94772293  energy(sigma->0) =    -1004.94772293


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




--------------------------------------- Iteration      2( 154)  ---------------------------------------


    POTLOK:  cpu time      0.5315: real time      0.5328
    SETDIJ:  cpu time      1.8499: real time      1.8548
    TRIAL :  cpu time      2.0855: real time      2.0913
    CORREC:  cpu time      2.7464: real time      2.7536
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.3616: real time      7.3813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289882E-05  ( 0.3233493E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440488 magnetization       0.0689769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88008670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06345597
  PAW double counting   =     84619.08566666   -92053.46275566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91469069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772422 eV

  energy without entropy =    -1004.94772422  energy(sigma->0) =    -1004.94772422


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




--------------------------------------- Iteration      2( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8339: real time      1.8388
    TRIAL :  cpu time      1.9276: real time      1.9330
    CORREC:  cpu time      2.7686: real time      2.7759
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.1997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289358E-05  ( 0.3246487E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440525 magnetization       0.0689769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88104042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06351431
  PAW double counting   =     84619.08415041   -92053.46122375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91381226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772551 eV

  energy without entropy =    -1004.94772551  energy(sigma->0) =    -1004.94772551


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




--------------------------------------- Iteration      2( 156)  ---------------------------------------


    POTLOK:  cpu time      0.5339: real time      0.5355
    SETDIJ:  cpu time      1.8456: real time      1.8505
    TRIAL :  cpu time      1.8535: real time      1.8586
    CORREC:  cpu time      2.7306: real time      2.7378
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1157: real time      7.1348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288863E-05  ( 0.3234198E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440562 magnetization       0.0689769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88199393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06357262
  PAW double counting   =     84619.08263477   -92053.45969250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91293395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772680 eV

  energy without entropy =    -1004.94772680  energy(sigma->0) =    -1004.94772680


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




--------------------------------------- Iteration      2( 157)  ---------------------------------------


    POTLOK:  cpu time      0.5218: real time      0.5233
    SETDIJ:  cpu time      1.8428: real time      1.8476
    TRIAL :  cpu time      1.8461: real time      1.8514
    CORREC:  cpu time      2.6924: real time      2.6992
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.0473: real time      7.0662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288587E-05  ( 0.3231755E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440599 magnetization       0.0689769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88294734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06363093
  PAW double counting   =     84619.08111959   -92053.45816177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91205568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772809 eV

  energy without entropy =    -1004.94772809  energy(sigma->0) =    -1004.94772809


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




--------------------------------------- Iteration      2( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      1.8379: real time      1.8427
    TRIAL :  cpu time      2.0333: real time      2.0390
    CORREC:  cpu time      2.7950: real time      2.8024
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.2670: real time      7.2870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288354E-05  ( 0.3248109E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440636 magnetization       0.0689770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88390074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06368923
  PAW double counting   =     84619.07960475   -92053.45663143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91117738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94772938 eV

  energy without entropy =    -1004.94772938  energy(sigma->0) =    -1004.94772938


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




--------------------------------------- Iteration      2( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8320: real time      1.8367
    TRIAL :  cpu time      1.9722: real time      1.9777
    CORREC:  cpu time      2.7106: real time      2.7179
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.1122: real time      7.1314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288106E-05  ( 0.3233025E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440674 magnetization       0.0689770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88485419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06374753
  PAW double counting   =     84619.07809015   -92053.45510137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.91029898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773067 eV

  energy without entropy =    -1004.94773067  energy(sigma->0) =    -1004.94773067


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




--------------------------------------- Iteration      2( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8277: real time      1.8325
    TRIAL :  cpu time      1.9472: real time      1.9527
    CORREC:  cpu time      2.6577: real time      2.6646
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.0567: real time      7.0755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288048E-05  ( 0.3245691E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440711 magnetization       0.0689770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88580776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06380584
  PAW double counting   =     84619.07657567   -92053.45357147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90942042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773196 eV

  energy without entropy =    -1004.94773196  energy(sigma->0) =    -1004.94773196


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




--------------------------------------- Iteration      2( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8340: real time      1.8388
    TRIAL :  cpu time      1.8499: real time      1.8552
    CORREC:  cpu time      2.6667: real time      2.6738
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      6.9525: real time      6.9713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287946E-05  ( 0.3257171E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440748 magnetization       0.0689770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88676153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06386415
  PAW double counting   =     84619.07506122   -92053.45204163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90854164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773324 eV

  energy without entropy =    -1004.94773324  energy(sigma->0) =    -1004.94773324


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




--------------------------------------- Iteration      2( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4528
    SETDIJ:  cpu time      1.8454: real time      1.8502
    TRIAL :  cpu time      1.9130: real time      1.9185
    CORREC:  cpu time      2.8047: real time      2.8120
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1681: real time      7.1872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287874E-05  ( 0.3239148E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440785 magnetization       0.0689770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88771555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06392248
  PAW double counting   =     84619.07354672   -92053.45051178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90766259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773453 eV

  energy without entropy =    -1004.94773453  energy(sigma->0) =    -1004.94773453


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




--------------------------------------- Iteration      2( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      1.8236: real time      1.8281
    TRIAL :  cpu time      1.9477: real time      1.9533
    CORREC:  cpu time      2.7064: real time      2.7135
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.0849: real time      7.1040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287946E-05  ( 0.3238307E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440822 magnetization       0.0689771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88866979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06398082
  PAW double counting   =     84619.07203220   -92053.44898194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90678330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773582 eV

  energy without entropy =    -1004.94773582  energy(sigma->0) =    -1004.94773582


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




--------------------------------------- Iteration      2( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4757
    SETDIJ:  cpu time      1.8430: real time      1.8476
    TRIAL :  cpu time      1.9603: real time      1.9658
    CORREC:  cpu time      2.7397: real time      2.7469
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.1608: real time      7.1804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287888E-05  ( 0.3273793E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440859 magnetization       0.0689771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.88962423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06403918
  PAW double counting   =     84619.07051769   -92053.44745215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90590379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773711 eV

  energy without entropy =    -1004.94773711  energy(sigma->0) =    -1004.94773711


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




--------------------------------------- Iteration      2( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4572
    SETDIJ:  cpu time      1.8381: real time      1.8429
    TRIAL :  cpu time      1.9039: real time      1.9094
    CORREC:  cpu time      2.7271: real time      2.7340
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.0689: real time      7.0880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287684E-05  ( 0.3230391E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440896 magnetization       0.0689771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89057883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06409754
  PAW double counting   =     84619.06900325   -92053.44592246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90502409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773839 eV

  energy without entropy =    -1004.94773839  energy(sigma->0) =    -1004.94773839


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




--------------------------------------- Iteration      2( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4571
    SETDIJ:  cpu time      1.8453: real time      1.8501
    TRIAL :  cpu time      1.8788: real time      1.8843
    CORREC:  cpu time      2.8039: real time      2.8110
    CHARGE:  cpu time      0.1769: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      7.1616: real time      7.1814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287728E-05  ( 0.3246023E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440933 magnetization       0.0689771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89153358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06415590
  PAW double counting   =     84619.06748889   -92053.44439289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90414421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94773968 eV

  energy without entropy =    -1004.94773968  energy(sigma->0) =    -1004.94773968


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




--------------------------------------- Iteration      2( 167)  ---------------------------------------


    POTLOK:  cpu time      0.5297: real time      0.5314
    SETDIJ:  cpu time      1.8656: real time      1.8705
    TRIAL :  cpu time      1.8509: real time      1.8562
    CORREC:  cpu time      2.7140: real time      2.7213
    CHARGE:  cpu time      0.1706: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.1321: real time      7.1517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287583E-05  ( 0.3242288E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2440970 magnetization       0.0689771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89248844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06421428
  PAW double counting   =     84619.06597467   -92053.44286349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90326418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774097 eV

  energy without entropy =    -1004.94774097  energy(sigma->0) =    -1004.94774097


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




--------------------------------------- Iteration      2( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.8337: real time      1.8385
    TRIAL :  cpu time      1.8765: real time      1.8818
    CORREC:  cpu time      2.8215: real time      2.8289
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.1455: real time      7.1645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287437E-05  ( 0.3256387E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441008 magnetization       0.0689772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89344341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06427265
  PAW double counting   =     84619.06446059   -92053.44133427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90238402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774226 eV

  energy without entropy =    -1004.94774226  energy(sigma->0) =    -1004.94774226


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




--------------------------------------- Iteration      2( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.8506: real time      1.8554
    TRIAL :  cpu time      1.8602: real time      1.8655
    CORREC:  cpu time      2.7925: real time      2.7998
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1045: real time      7.1235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287262E-05  ( 0.3240763E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441045 magnetization       0.0689772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89439850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06433103
  PAW double counting   =     84619.06294663   -92053.43980520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90150369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774354 eV

  energy without entropy =    -1004.94774354  energy(sigma->0) =    -1004.94774354


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




--------------------------------------- Iteration      2( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8337: real time      1.8383
    TRIAL :  cpu time      1.8543: real time      1.8596
    CORREC:  cpu time      2.7035: real time      2.7106
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.0151: real time      7.0339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287233E-05  ( 0.3260116E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441082 magnetization       0.0689772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89535373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06438942
  PAW double counting   =     84619.06143277   -92053.43827628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.90062320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774483 eV

  energy without entropy =    -1004.94774483  energy(sigma->0) =    -1004.94774483


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




--------------------------------------- Iteration      2( 171)  ---------------------------------------


    POTLOK:  cpu time      0.5283: real time      0.5297
    SETDIJ:  cpu time      1.8340: real time      1.8386
    TRIAL :  cpu time      1.9234: real time      1.9289
    CORREC:  cpu time      2.7360: real time      2.7433
    CHARGE:  cpu time      0.1785: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      7.2014: real time      7.2207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287059E-05  ( 0.3265769E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441119 magnetization       0.0689772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89630910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06444781
  PAW double counting   =     84619.05991899   -92053.43674748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89974254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774612 eV

  energy without entropy =    -1004.94774612  energy(sigma->0) =    -1004.94774612


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




--------------------------------------- Iteration      2( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4643
    SETDIJ:  cpu time      1.8285: real time      1.8333
    TRIAL :  cpu time      2.0103: real time      2.0161
    CORREC:  cpu time      2.7430: real time      2.7499
    CHARGE:  cpu time      0.1789: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      7.2247: real time      7.2444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286884E-05  ( 0.3234275E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441156 magnetization       0.0689773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89726458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06450621
  PAW double counting   =     84619.05840537   -92053.43521886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89886174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774741 eV

  energy without entropy =    -1004.94774741  energy(sigma->0) =    -1004.94774741


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




--------------------------------------- Iteration      2( 173)  ---------------------------------------


    POTLOK:  cpu time      0.4902: real time      0.4914
    SETDIJ:  cpu time      1.8311: real time      1.8358
    TRIAL :  cpu time      1.8556: real time      1.8609
    CORREC:  cpu time      2.7396: real time      2.7465
    CHARGE:  cpu time      0.1863: real time      0.1870
    --------------------------------------------
      LOOP:  cpu time      7.1039: real time      7.1229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286855E-05  ( 0.3257853E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441193 magnetization       0.0689773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89822014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06456461
  PAW double counting   =     84619.05689192   -92053.43369045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89798082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774869 eV

  energy without entropy =    -1004.94774869  energy(sigma->0) =    -1004.94774869


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




--------------------------------------- Iteration      2( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8297: real time      1.8345
    TRIAL :  cpu time      1.8369: real time      1.8422
    CORREC:  cpu time      2.6926: real time      2.6997
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      6.9804: real time      6.9990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286637E-05  ( 0.3266418E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441230 magnetization       0.0689773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.89917580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06462301
  PAW double counting   =     84619.05537862   -92053.43216224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89709977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94774998 eV

  energy without entropy =    -1004.94774998  energy(sigma->0) =    -1004.94774998


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




--------------------------------------- Iteration      2( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4779: real time      0.4790
    SETDIJ:  cpu time      2.1102: real time      2.1156
    TRIAL :  cpu time      1.9414: real time      1.9469
    CORREC:  cpu time      2.7713: real time      2.7786
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.4503: real time      7.4702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286462E-05  ( 0.3224756E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441268 magnetization       0.0689773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90013157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06468142
  PAW double counting   =     84619.05386545   -92053.43063420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89621856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775127 eV

  energy without entropy =    -1004.94775127  energy(sigma->0) =    -1004.94775127


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




--------------------------------------- Iteration      2( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4710: real time      0.4723
    SETDIJ:  cpu time      1.8312: real time      1.8358
    TRIAL :  cpu time      1.9857: real time      1.9913
    CORREC:  cpu time      2.8218: real time      2.8292
    CHARGE:  cpu time      0.1785: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      7.2895: real time      7.3089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286520E-05  ( 0.3279702E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441305 magnetization       0.0689773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90108747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06473983
  PAW double counting   =     84619.05235241   -92053.42910631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89533721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775255 eV

  energy without entropy =    -1004.94775255  energy(sigma->0) =    -1004.94775255


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




--------------------------------------- Iteration      2( 177)  ---------------------------------------


    POTLOK:  cpu time      0.5459: real time      0.5475
    SETDIJ:  cpu time      1.8461: real time      1.8509
    TRIAL :  cpu time      1.8569: real time      1.8621
    CORREC:  cpu time      2.7077: real time      2.7145
    CHARGE:  cpu time      0.1748: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.1327: real time      7.1521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286200E-05  ( 0.3260193E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441342 magnetization       0.0689774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90204350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06479825
  PAW double counting   =     84619.05083947   -92053.42757856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89445569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775384 eV

  energy without entropy =    -1004.94775384  energy(sigma->0) =    -1004.94775384


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




--------------------------------------- Iteration      2( 178)  ---------------------------------------


    POTLOK:  cpu time      0.5289: real time      0.5302
    SETDIJ:  cpu time      1.8554: real time      1.8602
    TRIAL :  cpu time      1.8372: real time      1.8424
    CORREC:  cpu time      2.6889: real time      2.6960
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.0559: real time      7.0748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286171E-05  ( 0.3247723E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441379 magnetization       0.0689774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90299967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06485668
  PAW double counting   =     84619.04932662   -92053.42605095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89357401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775512 eV

  energy without entropy =    -1004.94775512  energy(sigma->0) =    -1004.94775512


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




--------------------------------------- Iteration      2( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8556: real time      1.8605
    TRIAL :  cpu time      2.0513: real time      2.0571
    CORREC:  cpu time      2.7830: real time      2.7903
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2933: real time      7.3127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286098E-05  ( 0.3271643E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441416 magnetization       0.0689774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90395596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06491511
  PAW double counting   =     84619.04781388   -92053.42452347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89269216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775641 eV

  energy without entropy =    -1004.94775641  energy(sigma->0) =    -1004.94775641


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




--------------------------------------- Iteration      2( 180)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4574
    SETDIJ:  cpu time      1.8303: real time      1.8351
    TRIAL :  cpu time      1.8597: real time      1.8651
    CORREC:  cpu time      2.7082: real time      2.7153
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.0000: real time      7.0187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285895E-05  ( 0.3239727E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441454 magnetization       0.0689774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90491239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06497355
  PAW double counting   =     84619.04630124   -92053.42299614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89181015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775770 eV

  energy without entropy =    -1004.94775770  energy(sigma->0) =    -1004.94775770


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




--------------------------------------- Iteration      2( 181)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.8629: real time      1.8677
    TRIAL :  cpu time      1.9527: real time      1.9583
    CORREC:  cpu time      2.7287: real time      2.7359
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.1505: real time      7.1697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285909E-05  ( 0.3275499E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441491 magnetization       0.0689775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90586894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06503199
  PAW double counting   =     84619.04478873   -92053.42146896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89092800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94775898 eV

  energy without entropy =    -1004.94775898  energy(sigma->0) =    -1004.94775898


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




--------------------------------------- Iteration      2( 182)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4832
    SETDIJ:  cpu time      1.8785: real time      1.8834
    TRIAL :  cpu time      1.9092: real time      1.9145
    CORREC:  cpu time      2.6792: real time      2.6862
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.0935: real time      7.1125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285633E-05  ( 0.3257883E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441528 magnetization       0.0689775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90682559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06509043
  PAW double counting   =     84619.04327635   -92053.41994196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.89004570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776027 eV

  energy without entropy =    -1004.94776027  energy(sigma->0) =    -1004.94776027


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




--------------------------------------- Iteration      2( 183)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      1.8529: real time      1.8577
    TRIAL :  cpu time      1.9456: real time      1.9512
    CORREC:  cpu time      2.7678: real time      2.7748
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.1725: real time      7.1915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285574E-05  ( 0.3276395E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441565 magnetization       0.0689775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90778236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06514888
  PAW double counting   =     84619.04176410   -92053.41841512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88916325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776155 eV

  energy without entropy =    -1004.94776155  energy(sigma->0) =    -1004.94776155


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




--------------------------------------- Iteration      2( 184)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4564
    SETDIJ:  cpu time      1.8740: real time      1.8789
    TRIAL :  cpu time      1.9347: real time      1.9403
    CORREC:  cpu time      2.7612: real time      2.7684
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.1759: real time      7.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285356E-05  ( 0.3241351E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441603 magnetization       0.0689775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90873924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06520734
  PAW double counting   =     84619.04025200   -92053.41688847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88828066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776284 eV

  energy without entropy =    -1004.94776284  energy(sigma->0) =    -1004.94776284


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




--------------------------------------- Iteration      2( 185)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8475: real time      1.8523
    TRIAL :  cpu time      1.9562: real time      1.9618
    CORREC:  cpu time      2.7451: real time      2.7524
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.1586: real time      7.1781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285356E-05  ( 0.3265444E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441640 magnetization       0.0689776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.90969621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06526580
  PAW double counting   =     84619.03874006   -92053.41536201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88739795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776412 eV

  energy without entropy =    -1004.94776412  energy(sigma->0) =    -1004.94776412


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




--------------------------------------- Iteration      2( 186)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8482: real time      1.8531
    TRIAL :  cpu time      1.9092: real time      1.9147
    CORREC:  cpu time      2.7632: real time      2.7704
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.1203: real time      7.1395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285109E-05  ( 0.3265920E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441677 magnetization       0.0689776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91065325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06532426
  PAW double counting   =     84619.03722829   -92053.41383578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88651512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776541 eV

  energy without entropy =    -1004.94776541  energy(sigma->0) =    -1004.94776541


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




--------------------------------------- Iteration      2( 187)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8913: real time      1.8962
    TRIAL :  cpu time      1.8818: real time      1.8872
    CORREC:  cpu time      2.9253: real time      2.9329
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.3277: real time      7.3472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284963E-05  ( 0.3273789E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441714 magnetization       0.0689776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91161038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06538272
  PAW double counting   =     84619.03571671   -92053.41230976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88563218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776669 eV

  energy without entropy =    -1004.94776669  energy(sigma->0) =    -1004.94776669


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




--------------------------------------- Iteration      2( 188)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4865
    SETDIJ:  cpu time      1.8258: real time      1.8306
    TRIAL :  cpu time      1.9905: real time      1.9963
    CORREC:  cpu time      2.7439: real time      2.7509
    CHARGE:  cpu time      0.1664: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.2131: real time      7.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284774E-05  ( 0.3280049E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441752 magnetization       0.0689776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91256759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06544119
  PAW double counting   =     84619.03420531   -92053.41078396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88474911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776798 eV

  energy without entropy =    -1004.94776798  energy(sigma->0) =    -1004.94776798


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




--------------------------------------- Iteration      2( 189)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8478: real time      1.8527
    TRIAL :  cpu time      1.9184: real time      1.9239
    CORREC:  cpu time      2.8153: real time      2.8227
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.1909: real time      7.2105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284148E-05  ( 0.3236870E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441789 magnetization       0.0689777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91352440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06549962
  PAW double counting   =     84619.03269474   -92053.40925906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88386635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94776926 eV

  energy without entropy =    -1004.94776926  energy(sigma->0) =    -1004.94776926


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




--------------------------------------- Iteration      2( 190)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8387: real time      1.8435
    TRIAL :  cpu time      1.9295: real time      1.9351
    CORREC:  cpu time      2.8017: real time      2.8090
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1716: real time      7.1909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283668E-05  ( 0.3265619E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441826 magnetization       0.0689777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91448081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06555803
  PAW double counting   =     84619.03118507   -92053.40773512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88298391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777055 eV

  energy without entropy =    -1004.94777055  energy(sigma->0) =    -1004.94777055


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




--------------------------------------- Iteration      2( 191)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4614
    SETDIJ:  cpu time      1.8540: real time      1.8588
    TRIAL :  cpu time      1.8668: real time      1.8721
    CORREC:  cpu time      2.7235: real time      2.7307
    CHARGE:  cpu time      0.1792: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      7.0850: real time      7.1039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282941E-05  ( 0.3264051E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441863 magnetization       0.0689777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91543681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06561640
  PAW double counting   =     84619.02967627   -92053.40621211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88210177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777183 eV

  energy without entropy =    -1004.94777183  energy(sigma->0) =    -1004.94777183


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




--------------------------------------- Iteration      2( 192)  ---------------------------------------


    POTLOK:  cpu time      0.5451: real time      0.5466
    SETDIJ:  cpu time      1.8397: real time      1.8443
    TRIAL :  cpu time      1.8504: real time      1.8557
    CORREC:  cpu time      2.6921: real time      2.6991
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.0760: real time      7.0949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282373E-05  ( 0.3279750E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441900 magnetization       0.0689777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91639244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06567475
  PAW double counting   =     84619.02816829   -92053.40468999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88121992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777311 eV

  energy without entropy =    -1004.94777311  energy(sigma->0) =    -1004.94777311


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




--------------------------------------- Iteration      2( 193)  ---------------------------------------


    POTLOK:  cpu time      0.4934: real time      0.4948
    SETDIJ:  cpu time      1.8658: real time      1.8707
    TRIAL :  cpu time      1.8909: real time      1.8959
    CORREC:  cpu time      2.7581: real time      2.7653
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1526: real time      7.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281747E-05  ( 0.3255040E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441937 magnetization       0.0689777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91734773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06573307
  PAW double counting   =     84619.02666110   -92053.40316871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.88033831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777439 eV

  energy without entropy =    -1004.94777439  energy(sigma->0) =    -1004.94777439


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




--------------------------------------- Iteration      2( 194)  ---------------------------------------


    POTLOK:  cpu time      0.4854: real time      0.4868
    SETDIJ:  cpu time      1.8685: real time      1.8734
    TRIAL :  cpu time      1.8563: real time      1.8615
    CORREC:  cpu time      2.7171: real time      2.7240
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.0965: real time      7.1154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281325E-05  ( 0.3297868E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2441975 magnetization       0.0689778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91830273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06579137
  PAW double counting   =     84619.02515462   -92053.40164821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87945692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777568 eV

  energy without entropy =    -1004.94777568  energy(sigma->0) =    -1004.94777568


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




--------------------------------------- Iteration      2( 195)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4765
    SETDIJ:  cpu time      1.8431: real time      1.8479
    TRIAL :  cpu time      1.8460: real time      1.8513
    CORREC:  cpu time      2.6978: real time      2.7046
    CHARGE:  cpu time      0.1521: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.0154: real time      7.0345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280700E-05  ( 0.3256212E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442012 magnetization       0.0689778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.91925747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06584965
  PAW double counting   =     84619.02364881   -92053.40012843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87857570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777696 eV

  energy without entropy =    -1004.94777696  energy(sigma->0) =    -1004.94777696


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




--------------------------------------- Iteration      2( 196)  ---------------------------------------


    POTLOK:  cpu time      0.5337: real time      0.5350
    SETDIJ:  cpu time      1.8460: real time      1.8508
    TRIAL :  cpu time      2.1214: real time      2.1273
    CORREC:  cpu time      2.7020: real time      2.7092
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3518: real time      7.3714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280408E-05  ( 0.3226965E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442049 magnetization       0.0689778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.92021199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06590791
  PAW double counting   =     84619.02214361   -92053.39860932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87769464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777824 eV

  energy without entropy =    -1004.94777824  energy(sigma->0) =    -1004.94777824


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




--------------------------------------- Iteration      2( 197)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4709
    SETDIJ:  cpu time      1.8362: real time      1.8410
    TRIAL :  cpu time      1.9160: real time      1.9214
    CORREC:  cpu time      2.7158: real time      2.7229
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.1039: real time      7.1229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280103E-05  ( 0.3297147E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442086 magnetization       0.0689778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.92116631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06596616
  PAW double counting   =     84619.02063899   -92053.39709083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87681371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94777952 eV

  energy without entropy =    -1004.94777952  energy(sigma->0) =    -1004.94777952


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




--------------------------------------- Iteration      2( 198)  ---------------------------------------


    POTLOK:  cpu time      0.5408: real time      0.5423
    SETDIJ:  cpu time      1.8742: real time      1.8789
    TRIAL :  cpu time      1.9470: real time      1.9527
    CORREC:  cpu time      2.7051: real time      2.7123
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.2193: real time      7.2388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279448E-05  ( 0.3261805E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442123 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.92212047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06602439
  PAW double counting   =     84619.01913489   -92053.39557293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87593287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94778080 eV

  energy without entropy =    -1004.94778080  energy(sigma->0) =    -1004.94778080


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




--------------------------------------- Iteration      2( 199)  ---------------------------------------


    POTLOK:  cpu time      0.5311: real time      0.5326
    SETDIJ:  cpu time      1.8359: real time      1.8407
    TRIAL :  cpu time      1.8517: real time      1.8568
    CORREC:  cpu time      2.6823: real time      2.6894
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.0448: real time      7.0641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279215E-05  ( 0.3271832E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442160 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.92307449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06608261
  PAW double counting   =     84619.01763129   -92053.39405556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87505212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94778208 eV

  energy without entropy =    -1004.94778208  energy(sigma->0) =    -1004.94778208


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




--------------------------------------- Iteration      2( 200)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4661
    SETDIJ:  cpu time      2.0063: real time      2.0115
    TRIAL :  cpu time      2.1242: real time      2.1301
    CORREC:  cpu time      2.7656: real time      2.7729
    EDDIAG:  cpu time      0.5495: real time      0.5508
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.0571: real time      8.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278386E-05  ( 0.3268929E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442197 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637083
  Ewald energy   TEWEN  =     -5702.88252624
  -Hartree energ DENC   =    -63903.92402793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06614078
  PAW double counting   =     84619.01612879   -92053.39253937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.87417182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94778335 eV

  energy without entropy =    -1004.94778335  energy(sigma->0) =    -1004.94778335


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


  average scaling for gradient   0.2192


 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 -86.5895       2 -54.1430       3 -52.7241       4 -54.9433       5 -55.2929
       6 -50.7725       7 -51.9647       8 -52.3227       9 -50.2369      10-103.9260
      11-104.6243      12-104.0187      13-105.3248      14-106.1619      15-104.7753
      16-105.3818      17-106.5469      18-105.5783      19-105.2805      20-105.5997
      21-105.3548      22-104.1814      23-105.8232      24 -85.3782      25 -85.5332
      26 -86.5335      27 -84.6362      28 -85.6392      29 -85.5946      30 -84.8038
      31 -84.0115      32 -86.7832      33 -85.4930      34 -85.2387      35 -84.3264
      36 -85.9274      37 -86.1460      38-126.3434      39-122.9305      40-125.7474
      41-125.1479      42-127.4968      43-125.5346      44-125.5315      45-123.3792
      46-122.4994      47-123.8227      48-127.5781      49-125.5261      50-125.4532
      51-125.5555      52-125.1158      53-126.3966      54-124.5202      55-124.8281
      56-124.0656      57-122.7366      58-126.3905      59-125.1998      60-127.3013
      61-125.4256      62-125.3090      63-123.8295      64-124.4941      65-124.9875
      66-125.6223      67-125.4661      68-125.7279      69-124.3223      70-125.4788
      71-127.6242      72-122.5430      73-126.3419      74-124.1747      75-123.1130
      76-125.0120      77-126.4432      78-126.7176      79-127.0327      80-122.6160
      81-126.0917      82-124.9001      83-124.5319      84-126.1357      85-123.8936
      86-124.9919      87-125.9267      88-125.7488      89-126.7633      90-124.2371
      91-125.1856      92-125.5795      93-123.1017      94-125.7482      95-127.0203
      96-125.6297      97-123.5906      98-124.1781      99-124.9049     100-126.2041
     101-124.5804     102-126.7483     103-126.9572     104-127.2007     105-122.3197
     106-124.0116     107-125.5718     108-125.3665     109-124.9402
 
 
 
 E-fermi :   0.2554     XC(G=0):  -6.6651     alpha+bet : -6.0992

 Fermi energy:         0.2554389349

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.2514      1.00000
      2    -140.8888      1.00000
      3    -140.0922      1.00000
      4    -138.6575      1.00000
      5    -138.2603      1.00000
      6    -137.8986      1.00000
      7    -136.7070      1.00000
      8    -136.1686      1.00000
      9    -113.9056      1.00000
     10    -107.3726      1.00000
     11    -106.9887      1.00000
     12    -106.6476      1.00000
     13    -106.4250      1.00000
     14    -106.4016      1.00000
     15    -106.2029      1.00000
     16    -106.1754      1.00000
     17    -106.1487      1.00000
     18    -106.1054      1.00000
     19    -105.5990      1.00000
     20    -105.4472      1.00000
     21    -105.0042      1.00000
     22    -104.8438      1.00000
     23    -104.7492      1.00000
     24     -95.4939      1.00000
     25     -95.4706      1.00000
     26     -95.4513      1.00000
     27     -95.1263      1.00000
     28     -95.1130      1.00000
     29     -95.0828      1.00000
     30     -94.3299      1.00000
     31     -94.3131      1.00000
     32     -94.2834      1.00000
     33     -92.9309      1.00000
     34     -92.8714      1.00000
     35     -92.8111      1.00000
     36     -92.5490      1.00000
     37     -92.4447      1.00000
     38     -92.4312      1.00000
     39     -92.1865      1.00000
     40     -92.0832      1.00000
     41     -92.0747      1.00000
     42     -90.9319      1.00000
     43     -90.9214      1.00000
     44     -90.9135      1.00000
     45     -90.3885      1.00000
     46     -90.3833      1.00000
     47     -90.3732      1.00000
     48     -69.8352      1.00000
     49     -69.8130      1.00000
     50     -69.7962      1.00000
     51     -67.1307      1.00000
     52     -67.0939      1.00000
     53     -67.0790      1.00000
     54     -66.7468      1.00000
     55     -66.7059      1.00000
     56     -66.6973      1.00000
     57     -66.4022      1.00000
     58     -66.3718      1.00000
     59     -66.3525      1.00000
     60     -66.1956      1.00000
     61     -66.1594      1.00000
     62     -66.1578      1.00000
     63     -66.1345      1.00000
     64     -66.1027      1.00000
     65     -66.0984      1.00000
     66     -65.9784      1.00000
     67     -65.9358      1.00000
     68     -65.9351      1.00000
     69     -65.9298      1.00000
     70     -65.8960      1.00000
     71     -65.8856      1.00000
     72     -65.8798      1.00000
     73     -65.8701      1.00000
     74     -65.8492      1.00000
     75     -65.8449      1.00000
     76     -65.8432      1.00000
     77     -65.7866      1.00000
     78     -65.3453      1.00000
     79     -65.3261      1.00000
     80     -65.3109      1.00000
     81     -65.2285      1.00000
     82     -65.1867      1.00000
     83     -65.1078      1.00000
     84     -64.7769      1.00000
     85     -64.7433      1.00000
     86     -64.6771      1.00000
     87     -64.6083      1.00000
     88     -64.5732      1.00000
     89     -64.5330      1.00000
     90     -64.5248      1.00000
     91     -64.4810      1.00000
     92     -64.4256      1.00000
     93     -26.2892      1.00000
     94     -25.8772      1.00000
     95     -25.8608      1.00000
     96     -25.2807      1.00000
     97     -25.1360      1.00000
     98     -24.9833      1.00000
     99     -24.9226      1.00000
    100     -24.8766      1.00000
    101     -24.8075      1.00000
    102     -24.5843      1.00000
    103     -24.4179      1.00000
    104     -24.1189      1.00000
    105     -23.9588      1.00000
    106     -23.8967      1.00000
    107     -23.8342      1.00000
    108     -23.7278      1.00000
    109     -23.6419      1.00000
    110     -23.4252      1.00000
    111     -23.3935      1.00000
    112     -23.2527      1.00000
    113     -23.2308      1.00000
    114     -23.1753      1.00000
    115     -23.1645      1.00000
    116     -23.0765      1.00000
    117     -23.0377      1.00000
    118     -23.0116      1.00000
    119     -22.9202      1.00000
    120     -22.8953      1.00000
    121     -22.7925      1.00000
    122     -22.6004      1.00000
    123     -22.4247      1.00000
    124     -22.3949      1.00000
    125     -22.3572      1.00000
    126     -22.2984      1.00000
    127     -22.2843      1.00000
    128     -22.2685      1.00000
    129     -22.2545      1.00000
    130     -22.1659      1.00000
    131     -22.1138      1.00000
    132     -22.0399      1.00000
    133     -22.0323      1.00000
    134     -22.0063      1.00000
    135     -21.9471      1.00000
    136     -21.7895      1.00000
    137     -21.7704      1.00000
    138     -21.7518      1.00000
    139     -21.5929      1.00000
    140     -21.5668      1.00000
    141     -21.4945      1.00000
    142     -21.3835      1.00000
    143     -21.2659      1.00000
    144     -21.2456      1.00000
    145     -21.1595      1.00000
    146     -21.0817      1.00000
    147     -21.0153      1.00000
    148     -20.9383      1.00000
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    520       9.7051      0.00000
 Fermi energy:         0.2554389349

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.2513      1.00000
      2    -140.8887      1.00000
      3    -140.0922      1.00000
      4    -138.6575      1.00000
      5    -138.2603      1.00000
      6    -137.8986      1.00000
      7    -136.7070      1.00000
      8    -136.1686      1.00000
      9    -113.8267      1.00000
     10    -107.3726      1.00000
     11    -106.9887      1.00000
     12    -106.6476      1.00000
     13    -106.4250      1.00000
     14    -106.4016      1.00000
     15    -106.2029      1.00000
     16    -106.1755      1.00000
     17    -106.1487      1.00000
     18    -106.1054      1.00000
     19    -105.5990      1.00000
     20    -105.4472      1.00000
     21    -105.0042      1.00000
     22    -104.8438      1.00000
     23    -104.7492      1.00000
     24     -95.4937      1.00000
     25     -95.4706      1.00000
     26     -95.4511      1.00000
     27     -95.1263      1.00000
     28     -95.1130      1.00000
     29     -95.0828      1.00000
     30     -94.3299      1.00000
     31     -94.3131      1.00000
     32     -94.2834      1.00000
     33     -92.9309      1.00000
     34     -92.8714      1.00000
     35     -92.8111      1.00000
     36     -92.5491      1.00000
     37     -92.4447      1.00000
     38     -92.4312      1.00000
     39     -92.1865      1.00000
     40     -92.0832      1.00000
     41     -92.0747      1.00000
     42     -90.9319      1.00000
     43     -90.9214      1.00000
     44     -90.9135      1.00000
     45     -90.3885      1.00000
     46     -90.3833      1.00000
     47     -90.3732      1.00000
     48     -69.7985      1.00000
     49     -69.7463      1.00000
     50     -69.7313      1.00000
     51     -67.1307      1.00000
     52     -67.0942      1.00000
     53     -67.0790      1.00000
     54     -66.7468      1.00000
     55     -66.7059      1.00000
     56     -66.6973      1.00000
     57     -66.4022      1.00000
     58     -66.3718      1.00000
     59     -66.3525      1.00000
     60     -66.1956      1.00000
     61     -66.1594      1.00000
     62     -66.1578      1.00000
     63     -66.1345      1.00000
     64     -66.1027      1.00000
     65     -66.0984      1.00000
     66     -65.9785      1.00000
     67     -65.9358      1.00000
     68     -65.9351      1.00000
     69     -65.9299      1.00000
     70     -65.8960      1.00000
     71     -65.8857      1.00000
     72     -65.8799      1.00000
     73     -65.8701      1.00000
     74     -65.8492      1.00000
     75     -65.8449      1.00000
     76     -65.8432      1.00000
     77     -65.7866      1.00000
     78     -65.3453      1.00000
     79     -65.3261      1.00000
     80     -65.3109      1.00000
     81     -65.2285      1.00000
     82     -65.1867      1.00000
     83     -65.1078      1.00000
     84     -64.7769      1.00000
     85     -64.7433      1.00000
     86     -64.6771      1.00000
     87     -64.6083      1.00000
     88     -64.5732      1.00000
     89     -64.5330      1.00000
     90     -64.5248      1.00000
     91     -64.4809      1.00000
     92     -64.4256      1.00000
     93     -26.2968      1.00000
     94     -25.8772      1.00000
     95     -25.8677      1.00000
     96     -25.2870      1.00000
     97     -25.1413      1.00000
     98     -24.9837      1.00000
     99     -24.9274      1.00000
    100     -24.8780      1.00000
    101     -24.8077      1.00000
    102     -24.5864      1.00000
    103     -24.4254      1.00000
    104     -24.1190      1.00000
    105     -23.9695      1.00000
    106     -23.8976      1.00000
    107     -23.8419      1.00000
    108     -23.7286      1.00000
    109     -23.6423      1.00000
    110     -23.4265      1.00000
    111     -23.3986      1.00000
    112     -23.2614      1.00000
    113     -23.2311      1.00000
    114     -23.1822      1.00000
    115     -23.1696      1.00000
    116     -23.0771      1.00000
    117     -23.0378      1.00000
    118     -23.0182      1.00000
    119     -22.9217      1.00000
    120     -22.8968      1.00000
    121     -22.7930      1.00000
    122     -22.6023      1.00000
    123     -22.4270      1.00000
    124     -22.3951      1.00000
    125     -22.3579      1.00000
    126     -22.2995      1.00000
    127     -22.2851      1.00000
    128     -22.2686      1.00000
    129     -22.2551      1.00000
    130     -22.1662      1.00000
    131     -22.1153      1.00000
    132     -22.0404      1.00000
    133     -22.0354      1.00000
    134     -22.0068      1.00000
    135     -21.9477      1.00000
    136     -21.7903      1.00000
    137     -21.7705      1.00000
    138     -21.7519      1.00000
    139     -21.5929      1.00000
    140     -21.5668      1.00000
    141     -21.4945      1.00000
    142     -21.3835      1.00000
    143     -21.2659      1.00000
    144     -21.2456      1.00000
    145     -21.1596      1.00000
    146     -21.0818      1.00000
    147     -21.0153      1.00000
    148     -20.9383      1.00000
    149     -20.8467      1.00000
    150     -20.8046      1.00000
    151     -20.6978      1.00000
    152     -20.3703      1.00000
    153     -20.3226      1.00000
    154     -20.1497      1.00000
    155     -19.9780      1.00000
    156     -19.9395      1.00000
    157     -19.8335      1.00000
    158     -19.5837      1.00000
    159     -19.2360      1.00000
    160     -19.0922      1.00000
    161     -18.9530      1.00000
    162     -18.7217      1.00000
    163     -18.6355      1.00000
    164     -18.4903      1.00000
    165     -14.8474      1.00000
    166     -14.3619      1.00000
    167     -13.8875      1.00000
    168     -13.6718      1.00000
    169     -13.3175      1.00000
    170     -12.8159      1.00000
    171     -12.5928      1.00000
    172     -12.5499      1.00000
    173     -12.2973      1.00000
    174     -12.1491      1.00000
    175     -11.9385      1.00000
    176     -11.6572      1.00000
    177     -11.5175      1.00000
    178     -11.5036      1.00000
    179     -11.2786      1.00000
    180     -11.1893      1.00000
    181     -11.1203      1.00000
    182     -10.9647      1.00000
    183     -10.8092      1.00000
    184     -10.6957      1.00000
    185     -10.5891      1.00000
    186     -10.5331      1.00000
    187     -10.3312      1.00000
    188     -10.2936      1.00000
    189     -10.2061      1.00000
    190     -10.0756      1.00000
    191      -9.9806      1.00000
    192      -9.8866      1.00000
    193      -9.8357      1.00000
    194      -9.7448      1.00000
    195      -9.6766      1.00000
    196      -9.6246      1.00000
    197      -9.5945      1.00000
    198      -9.5345      1.00000
    199      -9.4264      1.00000
    200      -9.3380      1.00000
    201      -9.1619      1.00000
    202      -9.1117      1.00000
    203      -9.0120      1.00000
    204      -8.9610      1.00000
    205      -8.8671      1.00000
    206      -8.8575      1.00000
    207      -8.8432      1.00000
    208      -8.7864      1.00000
    209      -8.7450      1.00000
    210      -8.6872      1.00000
    211      -8.6070      1.00000
    212      -8.5056      1.00000
    213      -8.4390      1.00000
    214      -8.3846      1.00000
    215      -8.3288      1.00000
    216      -8.2673      1.00000
    217      -8.1314      1.00000
    218      -8.0949      1.00000
    219      -8.0727      1.00000
    220      -8.0382      1.00000
    221      -7.9403      1.00000
    222      -7.8908      1.00000
    223      -7.8536      1.00000
    224      -7.7604      1.00000
    225      -7.6754      1.00000
    226      -7.6529      1.00000
    227      -7.5902      1.00000
    228      -7.5428      1.00000
    229      -7.4545      1.00000
    230      -7.4122      1.00000
    231      -7.3603      1.00000
    232      -7.3231      1.00000
    233      -7.2885      1.00000
    234      -7.2629      1.00000
    235      -7.1446      1.00000
    236      -7.0974      1.00000
    237      -7.0628      1.00000
    238      -7.0120      1.00000
    239      -6.9905      1.00000
    240      -6.9578      1.00000
    241      -6.8603      1.00000
    242      -6.8413      1.00000
    243      -6.7742      1.00000
    244      -6.7127      1.00000
    245      -6.6682      1.00000
    246      -6.6377      1.00000
    247      -6.5526      1.00000
    248      -6.4857      1.00000
    249      -6.4472      1.00000
    250      -6.4292      1.00000
    251      -6.3671      1.00000
    252      -6.3541      1.00000
    253      -6.3023      1.00000
    254      -6.2658      1.00000
    255      -6.2273      1.00000
    256      -6.2076      1.00000
    257      -6.2049      1.00000
    258      -6.1966      1.00000
    259      -6.1231      1.00000
    260      -6.1191      1.00000
    261      -6.0979      1.00000
    262      -6.0591      1.00000
    263      -5.9999      1.00000
    264      -5.9712      1.00000
    265      -5.9195      1.00000
    266      -5.8960      1.00000
    267      -5.8741      1.00000
    268      -5.8481      1.00000
    269      -5.8135      1.00000
    270      -5.8070      1.00000
    271      -5.7685      1.00000
    272      -5.7047      1.00000
    273      -5.6978      1.00000
    274      -5.6739      1.00000
    275      -5.6048      1.00000
    276      -5.5866      1.00000
    277      -5.5675      1.00000
    278      -5.5555      1.00000
    279      -5.5193      1.00000
    280      -5.5053      1.00000
    281      -5.4938      1.00000
    282      -5.4552      1.00000
    283      -5.4376      1.00000
    284      -5.4236      1.00000
    285      -5.3865      1.00000
    286      -5.3336      1.00000
    287      -5.3036      1.00000
    288      -5.2696      1.00000
    289      -5.2344      1.00000
    290      -5.2256      1.00000
    291      -5.1915      1.00000
    292      -5.1709      1.00000
    293      -5.1519      1.00000
    294      -5.0979      1.00000
    295      -5.0791      1.00000
    296      -5.0591      1.00000
    297      -5.0001      1.00000
    298      -4.9783      1.00000
    299      -4.9595      1.00000
    300      -4.9369      1.00000
    301      -4.9283      1.00000
    302      -4.9016      1.00000
    303      -4.8864      1.00000
    304      -4.8698      1.00000
    305      -4.8104      1.00000
    306      -4.7665      1.00000
    307      -4.7287      1.00000
    308      -4.7184      1.00000
    309      -4.6305      1.00000
    310      -4.6185      1.00000
    311      -4.5868      1.00000
    312      -4.5657      1.00000
    313      -4.5428      1.00000
    314      -4.4983      1.00000
    315      -4.4745      1.00000
    316      -4.4388      1.00000
    317      -4.4156      1.00000
    318      -4.4014      1.00000
    319      -4.3826      1.00000
    320      -4.3401      1.00000
    321      -4.3063      1.00000
    322      -4.2876      1.00000
    323      -4.2629      1.00000
    324      -4.2141      1.00000
    325      -4.2018      1.00000
    326      -4.1899      1.00000
    327      -4.1824      1.00000
    328      -4.1736      1.00000
    329      -4.1467      1.00000
    330      -4.0759      1.00000
    331      -4.0420      1.00000
    332      -4.0350      1.00000
    333      -3.9385      1.00000
    334      -3.9164      1.00000
    335      -3.8606      1.00000
    336      -3.8510      1.00000
    337      -3.8324      1.00000
    338      -3.8110      1.00000
    339      -3.7863      1.00000
    340      -3.7481      1.00000
    341      -3.7266      1.00000
    342      -3.7167      1.00000
    343      -3.6651      1.00000
    344      -3.5945      1.00000
    345      -3.5529      1.00000
    346      -3.5441      1.00000
    347      -3.5083      1.00000
    348      -3.4673      1.00000
    349      -3.3956      1.00000
    350      -3.3201      1.00000
    351      -3.2894      1.00000
    352      -3.2370      1.00000
    353      -3.2040      1.00000
    354      -3.1907      1.00000
    355      -3.1399      1.00000
    356      -3.1077      1.00000
    357      -3.0582      1.00000
    358      -3.0427      1.00000
    359      -2.9986      1.00000
    360      -2.9319      1.00000
    361      -2.9101      1.00000
    362      -2.8751      1.00000
    363      -2.8443      1.00000
    364      -2.7928      1.00000
    365      -2.7483      1.00000
    366      -2.7221      1.00000
    367      -2.6941      1.00000
    368      -2.5720      1.00000
    369      -2.5429      1.00000
    370      -2.5000      1.00000
    371      -2.4595      1.00000
    372      -2.3022      1.00000
    373      -2.2666      1.00000
    374      -2.1495      1.00000
    375      -1.8330      1.00000
    376      -1.7243      1.00000
    377      -1.6936      1.00000
    378      -1.4514      1.00000
    379      -1.2782      1.00000
    380      -1.1238      1.00000
    381      -0.6118      1.00000
    382      -0.5782      1.00000
    383      -0.5540      1.00000
    384      -0.5327      1.00000
    385      -0.5190      1.00000
    386      -0.2400      1.00000
    387       3.2623      0.00000
    388       3.7933      0.00000
    389       3.8188      0.00000
    390       4.0122      0.00000
    391       4.3039      0.00000
    392       4.5850      0.00000
    393       4.7008      0.00000
    394       4.8521      0.00000
    395       4.9258      0.00000
    396       4.9788      0.00000
    397       5.0552      0.00000
    398       5.1867      0.00000
    399       5.2504      0.00000
    400       5.3884      0.00000
    401       5.4542      0.00000
    402       5.4990      0.00000
    403       5.5581      0.00000
    404       5.5935      0.00000
    405       5.7027      0.00000
    406       5.7473      0.00000
    407       5.8195      0.00000
    408       5.8341      0.00000
    409       5.8646      0.00000
    410       5.8938      0.00000
    411       5.9853      0.00000
    412       6.0471      0.00000
    413       6.0706      0.00000
    414       6.1034      0.00000
    415       6.1632      0.00000
    416       6.2061      0.00000
    417       6.2982      0.00000
    418       6.3197      0.00000
    419       6.4126      0.00000
    420       6.4247      0.00000
    421       6.4683      0.00000
    422       6.5358      0.00000
    423       6.5636      0.00000
    424       6.5812      0.00000
    425       6.6683      0.00000
    426       6.6750      0.00000
    427       6.7425      0.00000
    428       6.7872      0.00000
    429       6.8319      0.00000
    430       6.8511      0.00000
    431       6.8829      0.00000
    432       6.9412      0.00000
    433       6.9645      0.00000
    434       6.9805      0.00000
    435       7.0312      0.00000
    436       7.0510      0.00000
    437       7.0929      0.00000
    438       7.1578      0.00000
    439       7.1956      0.00000
    440       7.2165      0.00000
    441       7.2487      0.00000
    442       7.2869      0.00000
    443       7.3282      0.00000
    444       7.3538      0.00000
    445       7.3580      0.00000
    446       7.3860      0.00000
    447       7.4429      0.00000
    448       7.4464      0.00000
    449       7.4640      0.00000
    450       7.4713      0.00000
    451       7.5445      0.00000
    452       7.5648      0.00000
    453       7.5851      0.00000
    454       7.6412      0.00000
    455       7.6672      0.00000
    456       7.6788      0.00000
    457       7.6953      0.00000
    458       7.7210      0.00000
    459       7.7524      0.00000
    460       7.7849      0.00000
    461       7.8307      0.00000
    462       7.8431      0.00000
    463       7.8914      0.00000
    464       7.9047      0.00000
    465       7.9474      0.00000
    466       7.9641      0.00000
    467       7.9972      0.00000
    468       8.0132      0.00000
    469       8.0258      0.00000
    470       8.0562      0.00000
    471       8.0847      0.00000
    472       8.0947      0.00000
    473       8.1227      0.00000
    474       8.1470      0.00000
    475       8.1937      0.00000
    476       8.2275      0.00000
    477       8.2679      0.00000
    478       8.3037      0.00000
    479       8.3362      0.00000
    480       8.3545      0.00000
    481       8.3982      0.00000
    482       8.4215      0.00000
    483       8.4262      0.00000
    484       8.4442      0.00000
    485       8.4649      0.00000
    486       8.4887      0.00000
    487       8.5390      0.00000
    488       8.5979      0.00000
    489       8.6083      0.00000
    490       8.6199      0.00000
    491       8.6869      0.00000
    492       8.7032      0.00000
    493       8.7346      0.00000
    494       8.7698      0.00000
    495       8.8066      0.00000
    496       8.8458      0.00000
    497       8.8705      0.00000
    498       8.9255      0.00000
    499       8.9561      0.00000
    500       8.9737      0.00000
    501       9.0283      0.00000
    502       9.0612      0.00000
    503       9.0619      0.00000
    504       9.1051      0.00000
    505       9.1509      0.00000
    506       9.1826      0.00000
    507       9.2370      0.00000
    508       9.2655      0.00000
    509       9.2861      0.00000
    510       9.3083      0.00000
    511       9.3286      0.00000
    512       9.3986      0.00000
    513       9.4178      0.00000
    514       9.4512      0.00000
    515       9.5067      0.00000
    516       9.5189      0.00000
    517       9.5520      0.00000
    518       9.6058      0.00000
    519       9.6487      0.00000
    520       9.6966      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.021  16.011 -16.344   0.015   0.039   0.022   0.013   0.034
 16.011   3.759  -6.468  -0.003  -0.007  -0.004  -0.003  -0.005
-16.344  -6.468  15.986  -0.006   0.003   0.005  -0.005   0.004
  0.015  -0.003  -0.006 -73.182   0.003   0.007 -63.814   0.005
  0.039  -0.007   0.003   0.003 -73.201  -0.006   0.005 -63.830
  0.022  -0.004   0.005   0.007  -0.006 -73.187   0.007  -0.006
  0.013  -0.003  -0.005 -63.814   0.005   0.007 -55.694   0.006
  0.034  -0.005   0.004   0.005 -63.830  -0.006   0.006 -55.706
  0.019  -0.003   0.004   0.007  -0.006 -63.819   0.007  -0.005
  0.010   0.001   0.004   8.610  -0.022  -0.008   5.051  -0.023
  0.022  -0.003   0.012  -0.022   8.595   0.004  -0.023   5.037
  0.012  -0.003   0.006  -0.008   0.004   8.614  -0.009   0.005
  0.008   0.004  -0.008   0.019   0.001   0.021   0.017   0.001
  0.004   0.011  -0.016   0.032   0.014   0.001   0.029   0.012
 -0.010   0.004  -0.005  -0.014   0.041  -0.008  -0.013   0.037
 -0.007  -0.002   0.004   0.001   0.020   0.035   0.001   0.018
 -0.003  -0.001  -0.000  -0.017   0.001   0.015  -0.016   0.001
  0.000  -0.002  -0.006  -0.013  -0.001  -0.014  -0.011  -0.001
  0.013  -0.005  -0.019  -0.024  -0.013  -0.001  -0.020  -0.011
  0.014  -0.003  -0.007   0.008  -0.030   0.007   0.008  -0.025
  0.001   0.001   0.004  -0.001  -0.013  -0.025  -0.001  -0.012
  0.000  -0.000   0.004   0.012  -0.001  -0.012   0.011  -0.001
 -0.010  -0.006   0.004   0.007   0.000   0.001   0.004   0.000
 -0.032  -0.015   0.010   0.009   0.002   0.000   0.006   0.003
 -0.016  -0.003   0.002   0.001   0.011  -0.005   0.003   0.007
  0.005   0.004  -0.003   0.000   0.005   0.009   0.000   0.003
  0.003   0.003  -0.002   0.000  -0.000   0.007   0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.001   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.004  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.001   0.004  -0.009  -0.013   0.004  -0.009
  0.005   0.003   0.002   0.000  -0.018   0.003  -0.000  -0.019
 -0.001   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.008   0.001   0.003   0.008
 -0.002  -0.001  -0.001   0.013   0.003   0.007   0.014   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.076  16.008 -16.307   0.020   0.040   0.021   0.019   0.035
 16.008   3.729  -6.566  -0.005  -0.008  -0.003  -0.005  -0.006
-16.307  -6.566  15.459   0.009   0.008   0.003   0.001   0.006
  0.020  -0.005   0.009 -73.136   0.027   0.020 -63.769   0.023
  0.040  -0.008   0.008   0.027 -73.144  -0.015   0.023 -63.777
  0.021  -0.003   0.003   0.020  -0.015 -73.138   0.017  -0.013
  0.019  -0.005   0.001 -63.769   0.023   0.017 -55.657   0.019
  0.035  -0.006   0.006   0.023 -63.777  -0.013   0.019 -55.664
  0.018  -0.003   0.004   0.017  -0.013 -63.771   0.014  -0.011
  0.027   0.004  -0.037   8.706   0.016   0.013   5.119   0.013
  0.027  -0.002   0.003   0.016   8.713  -0.008   0.013   5.127
  0.010  -0.003   0.012   0.013  -0.008   8.713   0.011  -0.006
  0.022  -0.005   0.010   0.016  -0.000   0.021   0.015  -0.000
  0.029  -0.007   0.018   0.034   0.019  -0.000   0.029   0.015
 -0.005  -0.001   0.006  -0.013   0.040  -0.009  -0.012   0.035
 -0.016   0.003  -0.006  -0.000   0.018   0.034  -0.000   0.016
 -0.001  -0.002   0.002  -0.021   0.000   0.017  -0.018   0.000
 -0.020   0.005  -0.004  -0.011   0.001  -0.015  -0.009   0.000
 -0.024   0.007  -0.013  -0.027  -0.021   0.001  -0.023  -0.019
  0.003   0.001  -0.004   0.008  -0.031   0.008   0.009  -0.027
  0.014  -0.003   0.003   0.001  -0.011  -0.025   0.000  -0.009
 -0.002   0.001   0.004   0.019   0.001  -0.015   0.019   0.001
  0.018  -0.002   0.003   0.002  -0.001   0.013   0.001  -0.001
  0.020  -0.006   0.007   0.017   0.024  -0.001   0.014   0.023
 -0.000  -0.001  -0.001  -0.004   0.017  -0.006  -0.003   0.013
 -0.012   0.002  -0.003  -0.001   0.001   0.013  -0.001  -0.001
  0.006   0.003  -0.003  -0.019  -0.002   0.009  -0.017  -0.002
  0.001   0.000  -0.003  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
  0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.001   0.000   0.006  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000  -0.000   0.001   0.007   0.004  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.009   1.036  -0.001  -0.136  -0.010   0.026   0.145   0.011  -0.028  -0.004  -0.000   0.001  -0.022  -0.053  -0.007   0.016
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.136   0.000   1.996   0.021  -0.008  -0.019  -0.023   0.009   0.001   0.000  -0.000   0.032   0.014  -0.024   0.002
  0.001  -0.010   0.000   0.021   2.021  -0.000  -0.023  -0.047  -0.000   0.000   0.002   0.000   0.003  -0.056   0.031   0.044
  0.000   0.026  -0.000  -0.008  -0.000   1.976   0.009  -0.000   0.002  -0.000   0.000   0.001   0.003   0.002   0.009   0.033
 -0.001   0.145  -0.000  -0.019  -0.023   0.009   0.049   0.024  -0.010  -0.001  -0.001   0.000  -0.035  -0.015   0.027  -0.002
 -0.001   0.011  -0.000  -0.023  -0.047  -0.000   0.024   0.081   0.001  -0.001  -0.002  -0.000  -0.003   0.060  -0.034  -0.048
 -0.000  -0.028  -0.000   0.009  -0.000   0.002  -0.010   0.001   0.028   0.000  -0.000  -0.001  -0.003  -0.002  -0.010  -0.036
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.000  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.032   0.003   0.003  -0.035  -0.003  -0.003   0.001   0.000   0.001   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.014  -0.056   0.002  -0.015   0.060  -0.002   0.000  -0.001   0.000  -0.002   2.000   0.003   0.006
  0.000  -0.007  -0.000  -0.024   0.031   0.009   0.027  -0.034  -0.010  -0.001   0.001   0.000  -0.000   0.003   1.998  -0.005
  0.000   0.016   0.000   0.002   0.044   0.033  -0.002  -0.048  -0.036   0.000   0.001   0.001  -0.000   0.006  -0.005   2.000
  0.000   0.015  -0.000   0.021   0.009   0.001  -0.023  -0.010  -0.002   0.000   0.000  -0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -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   0.000   0.000  -0.000  -0.002  -0.002   0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.002   0.000   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   0.000
 -0.000  -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  -0.002  -0.003
 -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  -0.001
  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   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.993   0.001   0.138   0.045  -0.015  -0.150  -0.049   0.016   0.004   0.001  -0.001  -0.034  -0.065  -0.022   0.018
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.138  -0.000  -0.016  -0.004   0.005   0.022   0.007  -0.005  -0.000   0.000   0.000  -0.008   0.013  -0.006  -0.003
  0.000   0.045  -0.000  -0.004  -0.003   0.000   0.007   0.008  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.010  -0.008
  0.000  -0.015  -0.000   0.005   0.000   0.004  -0.005  -0.001   0.000   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.150   0.000   0.022   0.007  -0.005  -0.027  -0.009   0.004   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.049   0.000   0.007   0.008  -0.001  -0.009  -0.014   0.001   0.000   0.000  -0.000   0.002  -0.040  -0.010   0.009
 -0.000   0.016   0.000  -0.005  -0.001   0.000   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.020   0.003   0.004  -0.005
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -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  -0.000   0.001   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   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.020  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.013   0.036  -0.003  -0.014  -0.040   0.003   0.001   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.022   0.000  -0.006   0.010  -0.004   0.006  -0.010   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.018  -0.000  -0.003  -0.008   0.004   0.003   0.009  -0.005  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.006   0.035   0.003  -0.006  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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 EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2758: real time      0.2768
    STRESS:  cpu time      2.9629: real time      2.9704
    FORCOR:  cpu time      0.4335: real time      0.4347
    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   992.76637   992.76637   992.76637
  Ewald     185.41559 -2478.62361 -3410.01810 -1637.65603  -380.14892 -2989.32065
  Hartree 23052.89520 20883.36760 19967.66218 -1553.77326  -339.00905 -2880.57504
  E(xc)   -4579.69569 -4579.64596 -4578.59010     0.02816     0.22246    -0.26404
  Local  -38618.66200-33791.06666-31941.09343  3192.82456   718.63801  5870.66424
  n-local   439.29540   423.49485   411.13906     0.05276    -2.29222     2.75331
  augment  3755.99849  3756.30098  3757.83931     0.29358     0.19271    -0.63521
  Kinetic 14767.44925 14788.94023 14795.20004    -1.65116     2.21406    -2.93235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.53739    -4.46620    -5.09468     0.11862    -0.18296    -0.30973
  in kB      -3.15291    -3.10343    -3.54015     0.08242    -0.12714    -0.21523
  external pressure =       -3.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292214  0.127642653  0.076102852     0.071798753  0.041938852 -0.000030030
    -6.812926503 11.663543585 -0.133110272    -0.000789963  0.085284448  0.000757524
     0.079157136 -0.125351624 14.195023309    -0.000392338  0.000574889  0.070454489

  length of vectors
    13.854089269 13.508217308 14.195797463     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.628E+03 0.269E+03 -.832E+03   0.629E+03 -.264E+03 0.835E+03   -.585E+00 -.475E+01 -.310E+01
   0.234E+03 -.749E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.968E+00 -.425E+01 -.682E+01
   -.216E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.150E+01 -.865E+01 -.769E+01
   -.141E+03 -.280E+03 0.223E+03   0.140E+03 0.283E+03 -.222E+03   0.907E+00 -.250E+01 -.122E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.112E+01 0.245E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.328E+00 -.689E+00
   0.338E+03 0.769E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.912E+01 0.939E+01 0.260E+01
   -.115E+02 0.322E+03 0.285E+03   0.199E+01 -.316E+03 -.276E+03   0.958E+01 -.607E+01 -.892E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.564E+00 -.608E+00 -.193E+01
   -.201E+03 -.136E+03 0.982E+02   0.201E+03 0.128E+03 -.996E+02   0.521E+00 0.765E+01 0.156E+01
   0.950E+01 0.261E+03 0.250E+03   -.675E+00 -.264E+03 -.245E+03   -.879E+01 0.350E+01 -.535E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.574E+00 0.314E+01 0.742E+01
   0.167E+01 -.274E+03 -.194E+03   -.573E+01 0.270E+03 0.196E+03   0.402E+01 0.384E+01 -.253E+01
   -.159E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.495E+01 -.913E+00 0.332E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.101E+01 0.408E+01 0.295E+01
   0.193E+02 0.285E+03 0.247E+03   -.163E+02 -.290E+03 -.249E+03   -.316E+01 0.418E+01 0.181E+01
   -.957E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.223E+01 0.675E+00 -.533E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.891E-01 0.143E+01 0.611E+01
   0.264E+03 -.228E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.102E+01 -.285E+01 -.108E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.991E+00 -.524E+01 0.622E+01
   -.502E+02 -.301E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.382E+00 -.279E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.270E+01 -.793E+01 -.378E+01
   -.192E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.398E+01 0.107E+01 0.391E+01
   0.122E+03 0.347E+02 -.612E+02   -.123E+03 -.292E+02 0.607E+02   0.405E+00 -.576E+01 0.599E+00
   0.754E+02 0.104E+03 -.466E+02   -.724E+02 -.109E+03 0.438E+02   -.285E+01 0.487E+01 0.312E+01
   -.727E+02 -.166E+03 -.453E+02   0.774E+02 0.168E+03 0.412E+02   -.466E+01 -.191E+01 0.435E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.170E-01 -.592E-01 -.294E+01
   0.895E+02 -.827E+02 0.113E+03   -.890E+02 0.830E+02 -.118E+03   -.683E+00 -.677E+00 0.530E+01
   -.624E+02 0.348E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.170E+01 -.126E+01 -.577E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.161E+00 -.527E+00 0.181E+01
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 -----------------------------------------------------------------------------------------------
   -.201E+02 -.351E+01 0.211E+02   0.448E-12 0.966E-12 0.220E-12   0.212E+02 0.573E+01 -.206E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31428         0.524642     -0.363019      0.631307
     -1.28886      2.57441     12.54471        -0.147888     -0.113805      0.067760
     12.25067      2.85336      1.48491         0.084721     -0.142903     -0.106620
      3.12144      7.68363      7.84888        -0.097316      0.150822     -0.190244
      3.99572      3.85149      6.25064         0.068007      0.000713     -0.267016
     -1.24478     10.37190     10.94547         0.124716     -0.035896     -0.025770
      5.16345      9.16663      1.39921        -0.030196      0.186028     -0.057212
      8.33439      1.38967      3.09317         0.055098      0.045712      0.136736
      8.66709      8.85861     12.81572        -0.249917     -0.008302     -0.135612
     -3.71310     11.34813     12.81705        -0.014499     -0.082334      0.122148
      5.59343      8.80161     12.57429         0.023182      0.066359     -0.134872
      8.34457      9.14701      1.54256        -0.080159      0.003012     -0.018956
      1.50739      2.73613      1.63553        -0.045840     -0.038698     -0.147583
     -1.39582      5.13330      7.70486        -0.052897      0.013143     -0.066741
      9.80812      4.08825      3.23782         0.049449      0.009752      0.018418
      5.37840      1.28481      3.04446        -0.112386      0.035303     -0.176186
      1.73824      5.04624     10.99487        -0.085674     -0.084412      0.007269
      8.64768      1.14409      6.11323        -0.062544     -0.043398      0.074345
     -1.38641     10.47993      7.88688        -0.041027      0.109956      0.007304
      5.34876      6.77811      3.22972         0.007540      0.124363      0.037297
      1.77861     10.45691     10.94852         0.094890     -0.148151      0.018052
     -2.73705      7.74830     10.84747        -0.011682     -0.066414     -0.034435
      8.57101      6.44870      6.42796        -0.008406      0.000724      0.056727
     -1.33920      5.04642     10.92519        -0.200404     -0.012039      0.080535
      5.59300      1.33851      6.28551         0.284497     -0.296814      0.234287
      5.52033      6.59590      6.41177         0.179403      0.105889      0.083129
     -2.94683      7.73284      7.71255        -0.178908     -0.165512      0.020276
      3.81470      3.96560      3.15031        -0.167740     -0.325286     -0.063895
      3.20809      7.73132     11.01202         0.114198      0.601079      0.091362
     10.18225      3.90270      6.33605        -0.039332      0.066113      0.004712
      2.98023      0.03344      1.82287         0.016801      0.149872     -0.132466
      1.67892      5.04305      7.73575        -0.212565      0.366131      0.144118
      1.73359     10.30621      7.73165         0.320555     -0.077329      0.082981
      1.79639      2.48253     12.64470        -0.155298      0.163432      0.340737
      8.34967      6.65602      3.21825         0.159505      0.041967      0.120269
     11.03054      0.00075     12.51687         0.072685     -0.002401      0.053127
     10.72390      0.27910      1.32614         0.223640     -0.094279     -0.222461
     11.96291      1.17133      1.42992        -0.010282     -0.059516     -0.157493
     -1.33679      8.75153     10.76941         0.069145      0.018390     -0.056043
      0.07965      5.25105     11.45137        -0.069030     -0.037454      0.069557
     -1.91346      6.69916      7.19198        -0.071310     -0.007328     -0.026452
      2.24675      6.43011      7.27864         0.031161      0.471299      0.001758
      7.03122      1.56149      6.73135         0.217269     -0.079001      0.031851
      5.20034     10.55273     12.25538        -0.068803     -0.021361     -0.063096
      6.67028      9.62143      1.59709        -0.040613      0.121184     -0.028971
     -5.10092     10.35362     12.85644        -0.146977     -0.068216      0.033703
      8.50036      2.96827      3.25480         0.004628     -0.027040      0.048866
      4.91873      5.15774      6.52887         0.133563      0.119102     -0.059547
      4.73526      2.88707      2.61457         0.135443     -0.372576     -0.147091
      2.33867      8.87472     11.49243        -0.056978      0.368886      0.044623
      0.28514     10.06142      7.40157         0.191585     -0.026486     -0.006389
      9.16973      4.89101      6.95214        -0.039524      0.085458      0.016332
      0.27270      2.26641     12.26364        -0.207285     -0.084553      0.046900
      2.03533      1.19462      2.19360        -0.086689      0.097753     -0.082136
      6.93629      6.34880      2.69714        -0.015364      0.022073     -0.002756
     11.08567      3.51166      2.27401         0.054352     -0.064295     -0.065670
     -2.33711     10.91066     11.95969         0.016684     -0.045546     -0.002536
     -1.83728      3.65901     11.47470        -0.116211     -0.217911      0.119006
     11.50910      3.99303      7.09918        -0.084427     -0.032970     -0.030325
      4.64133      7.50029      7.33026        -0.361489      0.239391      0.232713
      4.97328      0.10005      6.88280         0.055749     -0.142565      0.011332
      4.66216      7.92092     11.33390         0.177127      0.186970      0.040026
      4.64319      8.13931      2.50767        -0.049664      0.140749     -0.034789
      4.18959      0.07545      2.76412        -0.088097     -0.050426     -0.066543
     -4.24869      7.58811      6.90579        -0.154209     -0.109521     -0.033838
      2.30689      3.62983     11.77734         0.003791     -0.111270      0.082251
      2.43430      3.92867      2.53140        -0.404612     -0.181419     -0.281388
      3.02109     11.60141     11.48592         0.132576     -0.031386      0.078187
      8.72791      8.08477      2.91409         0.030759      0.008391      0.069075
      2.34970     11.46311      6.98485         0.031131     -0.026562     -0.005337
      2.57428      3.98687      7.04629        -0.023802      0.069546      0.034293
     -4.08527      8.18804     11.72326        -0.043266     -0.018271     -0.021118
      9.51206      0.86405      1.97758         0.347761     -0.138009     -0.250520
     -0.15294      2.93316      1.97275        -0.054892     -0.064729     -0.072482
      0.23299     10.79591     11.46982         0.194495     -0.075493     -0.010037
     -2.26990      6.10698     11.40998        -0.082100     -0.013050      0.000038
      0.28995      4.90847      7.19306        -0.166954      0.041591     -0.018574
      2.52198      9.02334      7.21108         0.130522     -0.130296      0.003246
      4.75198      2.56816      6.85952         0.209617     -0.186559     -0.000566
      7.19922      8.46322     12.25468        -0.100611      0.016667     -0.139074
      4.19922     10.56032      1.70550        -0.018645      0.123069     -0.048723
      2.53580      1.24999     12.28471        -0.087641      0.046461      0.054692
      9.33318      5.65514      2.63159         0.105481     -0.029210     -0.007905
      6.89566      6.59933      7.01781         0.413389     -0.017850      0.113507
      6.94054      0.98540      2.44177        -0.062257     -0.002339     -0.047987
     -2.39460      9.12373      7.46578        -0.077317     -0.032770      0.029902
      2.68328      6.40041     11.49542         0.031185      0.127275      0.101877
      4.38575      5.34543      3.03915         0.020229      0.152593      0.133768
     11.73706      1.34295     12.25519        -0.180628     -0.235802      0.063269
     -4.54441     10.39825      1.91338         0.001282      0.039253     -0.046620
      9.67125      2.48249      6.50292        -0.024298      0.002328      0.016335
     -1.59944      3.03178     14.02348         0.055999     -0.084040     -0.144314
     -1.45076     11.04444      9.47133         0.073993      0.063547      0.021851
     -1.31141      4.90096      9.41664        -0.064103      0.024943      0.049420
      3.08245      7.67608      9.43542        -0.029489      0.200729     -0.104174
      5.45662      1.41502      4.80019         0.084964     -0.046207      0.189413
      4.85875      8.58588     14.10881         0.040639      0.133453     -0.353256
      3.48383      0.24664      0.39991         0.002263      0.059962     -0.108023
     10.42967      4.26600      4.88169         0.001118      0.038187      0.029457
      5.39058      7.06609      4.99810         0.030525      0.179271     -0.175265
     -3.23866      7.43133      9.16654        -0.106005     -0.090498     -0.037808
      1.79138      4.90458      9.22930        -0.140909      0.131726     -0.007243
      3.60878      3.68899      4.70528        -0.154128     -0.191714     -0.147122
     10.41393      0.08395     13.98289         0.108478     -0.069426     -0.195344
      8.79601      8.36392      0.09986        -0.126376     -0.026438     -0.100815
      8.64849      0.64345      4.47979         0.032360     -0.063818      0.123033
      2.02480     10.40802      9.21030         0.078255     -0.083265      0.177828
      1.85933      2.87611     14.11379        -0.115832     -0.057211      0.263635
      8.32083      6.45821      4.74300         0.074449     -0.015224      0.202798
 -----------------------------------------------------------------------------------
    total drift:                                1.114232      2.222673      0.463550


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.94778335 eV

  energy  without entropy=    -1004.94778335  energy(sigma->0) =    -1004.94778335
 
 d Force = 0.1110228E-01[ 0.951E-02, 0.127E-01]  d Energy =-0.1769947E-01 0.288E-01
 d Force = 0.1182231E+02[ 0.117E+02, 0.120E+02]  d Ewald  = 0.1188744E+02-0.651E-01


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


    POTLOK:  cpu time      2.2909: real time      2.2968


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


 stress matrix after NEB project (eV)
     -4.53739      0.11716     -0.30973
      0.11862     -4.46620     -0.18358
     -0.30985     -0.18296     -5.09468
  FORCES: max atom, RMS     0.897541    0.241432
  FORCE total and by dimension    2.520620    0.631307
  Stress total and by dimension    8.171750    5.094676
 Steepest descent step on ions:
 trial-energy change:    0.017699  1 .order   -0.012088   -0.012856   -0.011321
  (g-gl).g = 0.129E-01      g.g   = 0.129E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.127E-01   g(Stress)= 0.164E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   8.37673) maximal distance =0.01908965
 next E    = -1005.019326   (d E  =  -0.05384)


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46760.66 KBytes
  max/ min on nodes  :       1817.22       1027.32

    ORTHCH:  cpu time      0.1950: real time      0.1954
    POTLOK:  cpu time      2.3895: real time      2.3958
    EDDIAG:  cpu time      0.5237: real time      0.5249
     LOOP+:  cpu time   1423.9133: real time   1427.5622


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




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


    TRIAL :  cpu time      2.8416: real time      2.8495
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8490: real time      2.8568

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) : 0.6476883E+00  (-0.5340263E+01)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442197 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63899.84554764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45804818
  PAW double counting   =     84619.01462741   -92053.39102437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21716.22775564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.30009377 eV

  energy without entropy =    -1004.30009377  energy(sigma->0) =    -1004.30009377


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




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


    TRIAL :  cpu time      3.3906: real time      3.3999
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3919: real time      3.4013

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.3186408E+00  (-0.3186399E+00)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442197 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63899.84554764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45804818
  PAW double counting   =     84619.01462741   -92053.39102437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21716.54639641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61873454 eV

  energy without entropy =    -1004.61873454  energy(sigma->0) =    -1004.61873454


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




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


    TRIAL :  cpu time      3.3193: real time      3.3282
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3205: real time      3.3295

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.1645476E-01  (-0.1645475E-01)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442197 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63899.84554764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45804818
  PAW double counting   =     84619.01462741   -92053.39102437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21716.56285118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63518930 eV

  energy without entropy =    -1004.63518930  energy(sigma->0) =    -1004.63518930


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




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


    TRIAL :  cpu time      3.4386: real time      3.4477
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4395: real time      3.4490

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1694624E-02  (-0.1694624E-02)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2442197 magnetization       0.0689779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63899.84554764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45804818
  PAW double counting   =     84619.01462741   -92053.39102437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21716.56454580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63688393 eV

  energy without entropy =    -1004.63688393  energy(sigma->0) =    -1004.63688393


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




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


    TRIAL :  cpu time      3.5941: real time      3.6039
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      3.7492: real time      3.7595

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.1830840E-03  (-0.1830851E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2916238 magnetization       0.0688748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63899.84554764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45804818
  PAW double counting   =     84619.01462741   -92053.39102437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21716.56472888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63706701 eV

  energy without entropy =    -1004.63706701  energy(sigma->0) =    -1004.63706701


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




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


    POTLOK:  cpu time      0.4589: real time      0.4602
    SETDIJ:  cpu time      1.7723: real time      1.7767
    TRIAL :  cpu time      2.0087: real time      2.0144
    CORREC:  cpu time     12.9693: real time     13.0042
    CHARGE:  cpu time      0.1491: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time     17.3590: real time     17.4067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3493786E-01  (-0.3560071E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2923100 magnetization       0.0688581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63866.71276175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80045979
  PAW double counting   =     84637.17432085   -92073.02107020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.53463612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60212915 eV

  energy without entropy =    -1004.60212915  energy(sigma->0) =    -1004.60212915


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




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


    POTLOK:  cpu time      0.5320: real time      0.5333
    SETDIJ:  cpu time      1.8546: real time      1.8594
    TRIAL :  cpu time      1.8661: real time      1.8715
    CORREC:  cpu time     13.1714: real time     13.2073
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time     17.5819: real time     17.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3694558E-03  (-0.3239157E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2933761 magnetization       0.0688324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63866.88641463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80788985
  PAW double counting   =     84637.31474529   -92073.23006367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21746.30021374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60249861 eV

  energy without entropy =    -1004.60249861  energy(sigma->0) =    -1004.60249861


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




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


    POTLOK:  cpu time      0.4850: real time      0.4864
    SETDIJ:  cpu time      1.8673: real time      1.8722
    TRIAL :  cpu time      1.9172: real time      1.9224
    CORREC:  cpu time     12.9775: real time     13.0126
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time     17.3914: real time     17.4384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5484566E-03  (-0.2695811E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2949637 magnetization       0.0687943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63867.16032061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81968945
  PAW double counting   =     84637.52735596   -92073.54860763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.93272252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60304707 eV

  energy without entropy =    -1004.60304707  energy(sigma->0) =    -1004.60304707


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




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


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.8894: real time      1.8943
    TRIAL :  cpu time      1.9282: real time      1.9336
    CORREC:  cpu time     13.0836: real time     13.1188
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time     17.5208: real time     17.5680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7625834E-03  (-0.2133586E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2971572 magnetization       0.0687412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63867.57916672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83792718
  PAW double counting   =     84637.83107706   -92074.00889346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.37631201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60380965 eV

  energy without entropy =    -1004.60380965  energy(sigma->0) =    -1004.60380965


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




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


    POTLOK:  cpu time      0.5497: real time      0.5512
    SETDIJ:  cpu time      1.8552: real time      1.8600
    TRIAL :  cpu time      1.8665: real time      1.8718
    CORREC:  cpu time     13.0533: real time     13.0886
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     17.4799: real time     17.5274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9631904E-03  (-0.1791260E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2997963 magnetization       0.0686788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63868.18713398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86487486
  PAW double counting   =     84638.22005878   -92074.61174908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.58238170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60477284 eV

  energy without entropy =    -1004.60477284  energy(sigma->0) =    -1004.60477284


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




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


    POTLOK:  cpu time      0.5393: real time      0.5406
    SETDIJ:  cpu time      1.8453: real time      1.8501
    TRIAL :  cpu time      1.8592: real time      1.8645
    CORREC:  cpu time     12.9886: real time     13.0238
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time     17.3780: real time     17.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094350E-02  (-0.2463625E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3021962 magnetization       0.0686287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63868.99693771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90193202
  PAW double counting   =     84638.61110612   -92075.25460104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21743.55892487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60586719 eV

  energy without entropy =    -1004.60586719  energy(sigma->0) =    -1004.60586719


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




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


    POTLOK:  cpu time      0.4611: real time      0.4624
    SETDIJ:  cpu time      1.8570: real time      1.8617
    TRIAL :  cpu time      1.9149: real time      1.9203
    CORREC:  cpu time     13.1190: real time     13.1547
    CHARGE:  cpu time      0.1772: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time     17.5304: real time     17.5780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232693E-02  (-0.9694456E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3032195 magnetization       0.0686224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63869.94041477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94787983
  PAW double counting   =     84638.76400252   -92075.62180961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21742.44831615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60709988 eV

  energy without entropy =    -1004.60709988  energy(sigma->0) =    -1004.60709988


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




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


    POTLOK:  cpu time      0.4726: real time      0.4737
    SETDIJ:  cpu time      1.8618: real time      1.8667
    TRIAL :  cpu time      1.9322: real time      1.9376
    CORREC:  cpu time      2.7487: real time      2.7559
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.1782: real time      7.1972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699469E-02  ( 0.3476309E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3031646 magnetization       0.0686292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63870.88238223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99950834
  PAW double counting   =     84638.28076316   -92075.18819058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21741.51005634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60879935 eV

  energy without entropy =    -1004.60879935  energy(sigma->0) =    -1004.60879935


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




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


    POTLOK:  cpu time      0.5259: real time      0.5271
    SETDIJ:  cpu time      1.8424: real time      1.8472
    TRIAL :  cpu time      1.8565: real time      1.8618
    CORREC:  cpu time      2.7338: real time      2.7410
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.1113: real time      7.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4181573E-03  ( 0.4805808E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3031702 magnetization       0.0686339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.04028022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00923226
  PAW double counting   =     84638.07636706   -92074.96160643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21741.38448846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60921751 eV

  energy without entropy =    -1004.60921751  energy(sigma->0) =    -1004.60921751


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




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


    POTLOK:  cpu time      0.5278: real time      0.5293
    SETDIJ:  cpu time      1.8714: real time      1.8761
    TRIAL :  cpu time      1.8524: real time      1.8577
    CORREC:  cpu time      2.6965: real time      2.7036
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.0930: real time      7.1121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3919128E-03  ( 0.3309553E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3032188 magnetization       0.0686389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.19222286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01845510
  PAW double counting   =     84637.89217298   -92074.75984399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21741.25972895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60960942 eV

  energy without entropy =    -1004.60960942  energy(sigma->0) =    -1004.60960942


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




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


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.8678: real time      1.8727
    TRIAL :  cpu time      1.9753: real time      1.9809
    CORREC:  cpu time      2.7882: real time      2.7953
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.2356: real time      7.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3699382E-03  ( 0.2726509E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3032976 magnetization       0.0686457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.33774418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02719059
  PAW double counting   =     84637.72428987   -92074.57761927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21741.13765467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.60997936 eV

  energy without entropy =    -1004.60997936  energy(sigma->0) =    -1004.60997936


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      1.8506: real time      1.8554
    TRIAL :  cpu time      1.9224: real time      1.9280
    CORREC:  cpu time      2.7603: real time      2.7673
    CHARGE:  cpu time      0.1452: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.1381: real time      7.1576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3504832E-03  ( 0.2190510E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3033994 magnetization       0.0686529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.47693091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.03546814
  PAW double counting   =     84637.57009202   -92074.41139861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21741.01911877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61032984 eV

  energy without entropy =    -1004.61032984  energy(sigma->0) =    -1004.61032984


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




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


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8853: real time      1.8902
    TRIAL :  cpu time      2.0147: real time      2.0203
    CORREC:  cpu time      2.7617: real time      2.7691
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2642: real time      7.2837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3334600E-03  ( 0.1983197E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3035189 magnetization       0.0686608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.61020800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04332903
  PAW double counting   =     84637.42763878   -92074.25871042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.90427098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61066330 eV

  energy without entropy =    -1004.61066330  energy(sigma->0) =    -1004.61066330


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




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


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.8767: real time      1.8816
    TRIAL :  cpu time      1.8725: real time      1.8778
    CORREC:  cpu time      2.6942: real time      2.7013
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.0473: real time      7.0660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3181264E-03  ( 0.1970312E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3036519 magnetization       0.0686688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.73801532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05081002
  PAW double counting   =     84637.29545483   -92074.11773502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.79305423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61098143 eV

  energy without entropy =    -1004.61098143  energy(sigma->0) =    -1004.61098143


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




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


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.9149: real time      1.9199
    TRIAL :  cpu time      1.9520: real time      1.9575
    CORREC:  cpu time      2.7810: real time      2.7884
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.2576: real time      7.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3041722E-03  ( 0.1896301E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3037952 magnetization       0.0686765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.86078238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05794449
  PAW double counting   =     84637.17235047   -92073.98701258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.68534388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61128560 eV

  energy without entropy =    -1004.61128560  energy(sigma->0) =    -1004.61128560


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




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


    POTLOK:  cpu time      0.4620: real time      0.4633
    SETDIJ:  cpu time      1.8972: real time      1.9022
    TRIAL :  cpu time      1.8967: real time      1.9018
    CORREC:  cpu time      2.6926: real time      2.6997
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.0983: real time      7.1172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2915955E-03  ( 0.1642197E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3039462 magnetization       0.0686844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63871.97895766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06476554
  PAW double counting   =     84637.05726659   -92073.86528507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.58092488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61157720 eV

  energy without entropy =    -1004.61157720  energy(sigma->0) =    -1004.61157720


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




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


    POTLOK:  cpu time      0.4637: real time      0.4651
    SETDIJ:  cpu time      1.8631: real time      1.8680
    TRIAL :  cpu time      1.9904: real time      1.9959
    CORREC:  cpu time      2.7993: real time      2.8064
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.2618: real time      7.2814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803371E-03  ( 0.1454051E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3041028 magnetization       0.0686926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.09295739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07130285
  PAW double counting   =     84636.94933267   -92073.75149411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.47959985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61185753 eV

  energy without entropy =    -1004.61185753  energy(sigma->0) =    -1004.61185753


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




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


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8752: real time      1.8801
    TRIAL :  cpu time      1.9295: real time      1.9349
    CORREC:  cpu time      2.7619: real time      2.7693
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1703: real time      7.1894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700410E-03  ( 0.1307285E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3042623 magnetization       0.0687010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.20316571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07758273
  PAW double counting   =     84636.84785528   -92073.64482400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.38113417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61212758 eV

  energy without entropy =    -1004.61212758  energy(sigma->0) =    -1004.61212758


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8492: real time      1.8540
    TRIAL :  cpu time      1.9344: real time      1.9399
    CORREC:  cpu time      2.7738: real time      2.7811
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1678: real time      7.1869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2604795E-03  ( 0.1102432E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3044231 magnetization       0.0687098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.30982513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08362284
  PAW double counting   =     84636.75227457   -92073.54456387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.28545476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61238805 eV

  energy without entropy =    -1004.61238805  energy(sigma->0) =    -1004.61238805


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




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


    POTLOK:  cpu time      0.5055: real time      0.5070
    SETDIJ:  cpu time      1.8702: real time      1.8749
    TRIAL :  cpu time      1.9069: real time      1.9123
    CORREC:  cpu time      2.7520: real time      2.7592
    CHARGE:  cpu time      0.1746: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      7.2106: real time      7.2301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2517013E-03  ( 0.1003789E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3045837 magnetization       0.0687190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.41317234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08943986
  PAW double counting   =     84636.66210499   -92073.45015466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.19241589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61263976 eV

  energy without entropy =    -1004.61263976  energy(sigma->0) =    -1004.61263976


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




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


    POTLOK:  cpu time      0.4762: real time      0.4775
    SETDIJ:  cpu time      1.8424: real time      1.8472
    TRIAL :  cpu time      1.8718: real time      1.8768
    CORREC:  cpu time      2.7817: real time      2.7890
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.1214: real time      7.1403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2433568E-03  ( 0.1057329E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3047428 magnetization       0.0687286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.51337450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09504611
  PAW double counting   =     84636.57691677   -92073.36110521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.10192457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61288311 eV

  energy without entropy =    -1004.61288311  energy(sigma->0) =    -1004.61288311


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




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


    POTLOK:  cpu time      0.4594: real time      0.4608
    SETDIJ:  cpu time      1.8572: real time      1.8621
    TRIAL :  cpu time      1.8771: real time      1.8824
    CORREC:  cpu time      2.7918: real time      2.7988
    CHARGE:  cpu time      0.1443: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.1309: real time      7.1503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2352990E-03  ( 0.1117288E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3048994 magnetization       0.0687385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.61059690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10045326
  PAW double counting   =     84636.49636412   -92073.27701829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21740.01387889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61311841 eV

  energy without entropy =    -1004.61311841  energy(sigma->0) =    -1004.61311841


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




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


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8669: real time      1.8718
    TRIAL :  cpu time      1.8574: real time      1.8626
    CORREC:  cpu time      2.7670: real time      2.7740
    CHARGE:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.1197: real time      7.1387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276916E-03  ( 0.9468259E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3050525 magnetization       0.0687483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.70497725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10567131
  PAW double counting   =     84636.42012973   -92073.19753237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.92819581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61334610 eV

  energy without entropy =    -1004.61334610  energy(sigma->0) =    -1004.61334610


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




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


    POTLOK:  cpu time      0.5284: real time      0.5297
    SETDIJ:  cpu time      1.8367: real time      1.8415
    TRIAL :  cpu time      1.8761: real time      1.8814
    CORREC:  cpu time      2.7563: real time      2.7637
    CHARGE:  cpu time      0.1547: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.1533: real time      7.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2207805E-03  ( 0.8601471E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3052016 magnetization       0.0687581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.79664490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11070974
  PAW double counting   =     84636.34792937   -92073.12232449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.84479490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61356688 eV

  energy without entropy =    -1004.61356688  energy(sigma->0) =    -1004.61356688


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




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


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8607: real time      1.8656
    TRIAL :  cpu time      1.8983: real time      1.9037
    CORREC:  cpu time      2.7730: real time      2.7802
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.1500: real time      7.1691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2142145E-03  ( 0.8374315E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3053465 magnetization       0.0687678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.88574920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11557922
  PAW double counting   =     84636.27947990   -92073.05107845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.76357085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61378110 eV

  energy without entropy =    -1004.61378110  energy(sigma->0) =    -1004.61378110


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




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


    POTLOK:  cpu time      0.4915: real time      0.4926
    SETDIJ:  cpu time      1.8515: real time      1.8566
    TRIAL :  cpu time      1.8493: real time      1.8545
    CORREC:  cpu time      2.7607: real time      2.7680
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.1104: real time      7.1295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2080175E-03  ( 0.8166390E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3054881 magnetization       0.0687775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63872.97246682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12029172
  PAW double counting   =     84636.21447397   -92072.98345722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.68438906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61398912 eV

  energy without entropy =    -1004.61398912  energy(sigma->0) =    -1004.61398912


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




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


    POTLOK:  cpu time      0.4588: real time      0.4602
    SETDIJ:  cpu time      1.8459: real time      1.8505
    TRIAL :  cpu time      1.8373: real time      1.8426
    CORREC:  cpu time      2.8220: real time      2.8294
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.1153: real time      7.1345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032734E-03  ( 0.9029715E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3056264 magnetization       0.0687876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.05736295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12488730
  PAW double counting   =     84636.15161825   -92072.91808887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.60680441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61419239 eV

  energy without entropy =    -1004.61419239  energy(sigma->0) =    -1004.61419239


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




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


    POTLOK:  cpu time      0.5475: real time      0.5491
    SETDIJ:  cpu time      1.8956: real time      1.9005
    TRIAL :  cpu time      1.8999: real time      1.9054
    CORREC:  cpu time      2.7995: real time      2.8065
    CHARGE:  cpu time      0.1715: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.3154: real time      7.3352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988664E-03  ( 0.1017941E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3057613 magnetization       0.0687978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.14064002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12937996
  PAW double counting   =     84636.09054139   -92072.85456863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.53066225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61439126 eV

  energy without entropy =    -1004.61439126  energy(sigma->0) =    -1004.61439126


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




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


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8580: real time      1.8629
    TRIAL :  cpu time      1.9379: real time      1.9437
    CORREC:  cpu time      2.7420: real time      2.7493
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.1545: real time      7.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947428E-03  ( 0.1064075E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3058930 magnetization       0.0688082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.22241006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13377741
  PAW double counting   =     84636.03108134   -92072.79271741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.45587558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61458600 eV

  energy without entropy =    -1004.61458600  energy(sigma->0) =    -1004.61458600


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5320: real time      0.5332
    SETDIJ:  cpu time      1.8644: real time      1.8692
    TRIAL :  cpu time      1.8451: real time      1.8504
    CORREC:  cpu time      2.7387: real time      2.7460
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.1321: real time      7.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909868E-03  ( 0.9651409E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3060216 magnetization       0.0688188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.30279141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13808756
  PAW double counting   =     84635.97307679   -92072.73236266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.38234556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61477699 eV

  energy without entropy =    -1004.61477699  energy(sigma->0) =    -1004.61477699


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5255: real time      0.5268
    SETDIJ:  cpu time      1.8971: real time      1.9020
    TRIAL :  cpu time      1.8553: real time      1.8607
    CORREC:  cpu time      2.6799: real time      2.6870
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.1027: real time      7.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1876374E-03  ( 0.9108477E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3061469 magnetization       0.0688295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.38190858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14231874
  PAW double counting   =     84635.91635716   -92072.67331652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.30997372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61496462 eV

  energy without entropy =    -1004.61496462  energy(sigma->0) =    -1004.61496462


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5161: real time      0.5173
    SETDIJ:  cpu time      1.9994: real time      2.0041
    TRIAL :  cpu time      2.0820: real time      2.0888
    CORREC:  cpu time      2.7921: real time      2.7992
    CHARGE:  cpu time      0.1811: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.5716: real time      7.5957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844923E-03  ( 0.8768317E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3062687 magnetization       0.0688403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.45986121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14647779
  PAW double counting   =     84635.86078708   -92072.61542884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.23868222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61514912 eV

  energy without entropy =    -1004.61514912  energy(sigma->0) =    -1004.61514912


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.8393: real time      1.8441
    TRIAL :  cpu time      1.9129: real time      1.9183
    CORREC:  cpu time      2.7438: real time      2.7511
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.1121: real time      7.1313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815253E-03  ( 0.8390920E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3063872 magnetization       0.0688512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.53673361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15057044
  PAW double counting   =     84635.80626507   -92072.55858003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.16841080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61533064 eV

  energy without entropy =    -1004.61533064  energy(sigma->0) =    -1004.61533064


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4756
    SETDIJ:  cpu time      1.8462: real time      1.8511
    TRIAL :  cpu time      1.8738: real time      1.8793
    CORREC:  cpu time      2.6931: real time      2.7002
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.0322: real time      7.0516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787335E-03  ( 0.7994138E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3065026 magnetization       0.0688622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.61259211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15460120
  PAW double counting   =     84635.75270976   -92072.50268466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.09910185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61550937 eV

  energy without entropy =    -1004.61550937  energy(sigma->0) =    -1004.61550937


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8478: real time      1.8527
    TRIAL :  cpu time      1.8650: real time      1.8704
    CORREC:  cpu time      2.6821: real time      2.6892
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.0132: real time      7.0324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761087E-03  ( 0.7831323E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3066148 magnetization       0.0688732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.68750579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15857483
  PAW double counting   =     84635.70001536   -92072.44763480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.03069338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61568548 eV

  energy without entropy =    -1004.61568548  energy(sigma->0) =    -1004.61568548


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.9074: real time      1.9124
    TRIAL :  cpu time      2.0646: real time      2.0705
    CORREC:  cpu time      2.8060: real time      2.8133
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.3837: real time      7.4036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1735968E-03  ( 0.7385338E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3067241 magnetization       0.0688841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.76153328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16249555
  PAW double counting   =     84635.64806923   -92072.39331525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.96313362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61585908 eV

  energy without entropy =    -1004.61585908  energy(sigma->0) =    -1004.61585908


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      1.8517: real time      1.8566
    TRIAL :  cpu time      1.9307: real time      1.9362
    CORREC:  cpu time      2.7344: real time      2.7413
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.1434: real time      7.1625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712260E-03  ( 0.6675339E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3068300 magnetization       0.0688951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.83471245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16636628
  PAW double counting   =     84635.59678423   -92072.33963558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.89639107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61603031 eV

  energy without entropy =    -1004.61603031  energy(sigma->0) =    -1004.61603031


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      1.8512: real time      1.8561
    TRIAL :  cpu time      2.0003: real time      2.0060
    CORREC:  cpu time      2.7181: real time      2.7249
    CHARGE:  cpu time      0.1437: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1760: real time      7.1955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689011E-03  ( 0.5765015E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3069326 magnetization       0.0689059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.90701103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17018591
  PAW double counting   =     84635.54612325   -92072.28655719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.83049843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61619921 eV

  energy without entropy =    -1004.61619921  energy(sigma->0) =    -1004.61619921


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8373: real time      1.8421
    TRIAL :  cpu time      1.9999: real time      2.0056
    CORREC:  cpu time      2.7169: real time      2.7242
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1564: real time      7.1757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666951E-03  ( 0.5150020E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3070318 magnetization       0.0689168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63873.97844714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17395576
  PAW double counting   =     84635.49605488   -92072.23404665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.76544104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61636590 eV

  energy without entropy =    -1004.61636590  energy(sigma->0) =    -1004.61636590


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8644: real time      1.8693
    TRIAL :  cpu time      2.0480: real time      2.0538
    CORREC:  cpu time      2.8083: real time      2.8157
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3268: real time      7.3467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645104E-03  ( 0.4905984E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3071275 magnetization       0.0689275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.04904460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17767728
  PAW double counting   =     84635.44656090   -92072.18208323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.70119905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61653041 eV

  energy without entropy =    -1004.61653041  energy(sigma->0) =    -1004.61653041


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4619
    SETDIJ:  cpu time      1.8586: real time      1.8632
    TRIAL :  cpu time      1.8929: real time      1.8984
    CORREC:  cpu time      2.7502: real time      2.7575
    CHARGE:  cpu time      0.1758: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.1391: real time      7.1584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622812E-03  ( 0.4815603E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3072194 magnetization       0.0689379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.11881106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18135113
  PAW double counting   =     84635.39763112   -92072.13065153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.63777064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61669269 eV

  energy without entropy =    -1004.61669269  energy(sigma->0) =    -1004.61669269


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4766
    SETDIJ:  cpu time      1.8777: real time      1.8826
    TRIAL :  cpu time      1.9828: real time      1.9884
    CORREC:  cpu time      2.7579: real time      2.7648
    CHARGE:  cpu time      0.1434: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.2382: real time      7.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600269E-03  ( 0.4790661E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3073075 magnetization       0.0689477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.18773656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18497728
  PAW double counting   =     84635.34923613   -92072.07971777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.57517008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61685272 eV

  energy without entropy =    -1004.61685272  energy(sigma->0) =    -1004.61685272


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8375: real time      1.8423
    TRIAL :  cpu time      1.9137: real time      1.9191
    CORREC:  cpu time      2.7721: real time      2.7794
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.1291: real time      7.1484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577837E-03  ( 0.4831763E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3073919 magnetization       0.0689571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.25583608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18855673
  PAW double counting   =     84635.30138547   -92072.02929113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.51338378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61701050 eV

  energy without entropy =    -1004.61701050  energy(sigma->0) =    -1004.61701050


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8525: real time      1.8573
    TRIAL :  cpu time      1.8949: real time      1.9002
    CORREC:  cpu time      2.8619: real time      2.8694
    CHARGE:  cpu time      0.1767: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      7.2461: real time      7.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556008E-03  ( 0.4766297E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3074726 magnetization       0.0689659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.32314596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19209179
  PAW double counting   =     84635.25404014   -92071.97933023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.45238013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61716610 eV

  energy without entropy =    -1004.61716610  energy(sigma->0) =    -1004.61716610


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5236: real time      0.5253
    SETDIJ:  cpu time      1.8648: real time      1.8695
    TRIAL :  cpu time      1.9018: real time      1.9073
    CORREC:  cpu time      2.7357: real time      2.7429
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1792: real time      7.1988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535089E-03  ( 0.4825358E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3075500 magnetization       0.0689742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.38970338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19558463
  PAW double counting   =     84635.20717779   -92071.92980867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.39212827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61731961 eV

  energy without entropy =    -1004.61731961  energy(sigma->0) =    -1004.61731961


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.8985: real time      1.9034
    TRIAL :  cpu time      1.8763: real time      1.8814
    CORREC:  cpu time      2.8622: real time      2.8697
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2560: real time      7.2753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514837E-03  ( 0.4856436E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3076241 magnetization       0.0689819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.45554804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19903790
  PAW double counting   =     84635.16074914   -92071.88067951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.33258888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61747110 eV

  energy without entropy =    -1004.61747110  energy(sigma->0) =    -1004.61747110


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4635
    SETDIJ:  cpu time      1.8620: real time      1.8668
    TRIAL :  cpu time      1.8604: real time      1.8658
    CORREC:  cpu time      2.8049: real time      2.8120
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.1334: real time      7.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495798E-03  ( 0.4726902E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3076949 magnetization       0.0689890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.52072740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20245479
  PAW double counting   =     84635.11467127   -92071.83185864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.27371898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61762068 eV

  energy without entropy =    -1004.61762068  energy(sigma->0) =    -1004.61762068


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8593: real time      1.8641
    TRIAL :  cpu time      1.8558: real time      1.8612
    CORREC:  cpu time      2.7217: real time      2.7288
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.0565: real time      7.0754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477732E-03  ( 0.4433059E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3077627 magnetization       0.0689956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.58526678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20583702
  PAW double counting   =     84635.06890535   -92071.78330654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.21549578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61776845 eV

  energy without entropy =    -1004.61776845  energy(sigma->0) =    -1004.61776845


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5370: real time      0.5383
    SETDIJ:  cpu time      1.8425: real time      1.8473
    TRIAL :  cpu time      1.8953: real time      1.9008
    CORREC:  cpu time      2.7301: real time      2.7373
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.1784: real time      7.1980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460508E-03  ( 0.4134349E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3078273 magnetization       0.0690017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.64918787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20918597
  PAW double counting   =     84635.02342393   -92071.73499537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.15789945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61791450 eV

  energy without entropy =    -1004.61791450  energy(sigma->0) =    -1004.61791450


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.8551: real time      1.8599
    TRIAL :  cpu time      1.8854: real time      1.8908
    CORREC:  cpu time      2.7283: real time      2.7355
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.0954: real time      7.1144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443805E-03  ( 0.3961592E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3078888 magnetization       0.0690074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.71251491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21250322
  PAW double counting   =     84634.97820278   -92071.68690040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.10090785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61805888 eV

  energy without entropy =    -1004.61805888  energy(sigma->0) =    -1004.61805888


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.5294: real time      0.5310
    SETDIJ:  cpu time      1.8455: real time      1.8501
    TRIAL :  cpu time      1.8921: real time      1.8976
    CORREC:  cpu time      2.7019: real time      2.7090
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.1424: real time      7.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427206E-03  ( 0.3840499E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3079474 magnetization       0.0690126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.77526853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21579007
  PAW double counting   =     84634.93321455   -92071.63899425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.04450172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61820160 eV

  energy without entropy =    -1004.61820160  energy(sigma->0) =    -1004.61820160


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4884: real time      0.4898
    SETDIJ:  cpu time      1.8544: real time      1.8593
    TRIAL :  cpu time      1.8451: real time      1.8502
    CORREC:  cpu time      2.7410: real time      2.7483
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.0840: real time      7.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411077E-03  ( 0.3805562E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3080031 magnetization       0.0690175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.83747560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21904816
  PAW double counting   =     84634.88843534   -92071.59125238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.98865651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61834271 eV

  energy without entropy =    -1004.61834271  energy(sigma->0) =    -1004.61834271


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.5441: real time      0.5456
    SETDIJ:  cpu time      1.8957: real time      1.9007
    TRIAL :  cpu time      1.9544: real time      1.9600
    CORREC:  cpu time      2.7314: real time      2.7383
    CHARGE:  cpu time      0.1496: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394986E-03  ( 0.3752561E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3080560 magnetization       0.0690222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.89915638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22227863
  PAW double counting   =     84634.84387839   -92071.54368742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.93335371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61848221 eV

  energy without entropy =    -1004.61848221  energy(sigma->0) =    -1004.61848221


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8395: real time      1.8443
    TRIAL :  cpu time      2.0506: real time      2.0563
    CORREC:  cpu time      2.7993: real time      2.8067
    CHARGE:  cpu time      0.1785: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      7.3365: real time      7.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379301E-03  ( 0.3675908E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081060 magnetization       0.0690264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63874.96032363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22548219
  PAW double counting   =     84634.79955836   -92071.49631292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.87858243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61862014 eV

  energy without entropy =    -1004.61862014  energy(sigma->0) =    -1004.61862014


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.8459: real time      1.8507
    TRIAL :  cpu time      1.8601: real time      1.8655
    CORREC:  cpu time      2.7401: real time      2.7473
    CHARGE:  cpu time      0.1539: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.1018: real time      7.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364054E-03  ( 0.3637154E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081531 magnetization       0.0690306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.02099238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22865968
  PAW double counting   =     84634.75548058   -92071.44913207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.82433064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61875654 eV

  energy without entropy =    -1004.61875654  energy(sigma->0) =    -1004.61875654


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5266: real time      0.5282
    SETDIJ:  cpu time      1.8894: real time      1.8941
    TRIAL :  cpu time      1.8505: real time      1.8558
    CORREC:  cpu time      2.6902: real time      2.6973
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1015: real time      7.1206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348992E-03  ( 0.3615090E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081969 magnetization       0.0690350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.08117326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23181171
  PAW double counting   =     84634.71164655   -92071.40213695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.77059778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61889144 eV

  energy without entropy =    -1004.61889144  energy(sigma->0) =    -1004.61889144


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4890: real time      0.4904
    SETDIJ:  cpu time      1.9836: real time      1.9888
    TRIAL :  cpu time      2.1010: real time      2.1069
    CORREC:  cpu time      2.7930: real time      2.8003
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.5161: real time      7.5363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333951E-03  ( 0.3502141E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3082377 magnetization       0.0690394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.14086222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23493796
  PAW double counting   =     84634.66805488   -92071.35530481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.71740894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61902484 eV

  energy without entropy =    -1004.61902484  energy(sigma->0) =    -1004.61902484


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8320: real time      1.8368
    TRIAL :  cpu time      1.8539: real time      1.8592
    CORREC:  cpu time      2.6928: real time      2.7000
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      6.9934: real time      7.0122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319968E-03  ( 0.3311276E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3082756 magnetization       0.0690436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.20009319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23804052
  PAW double counting   =     84634.62469252   -92071.30862617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.66472880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61915683 eV

  energy without entropy =    -1004.61915683  energy(sigma->0) =    -1004.61915683


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.8799: real time      1.8848
    TRIAL :  cpu time      2.0400: real time      2.0457
    CORREC:  cpu time      2.7392: real time      2.7466
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2659: real time      7.2855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306738E-03  ( 0.3074827E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083103 magnetization       0.0690475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.25888369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24112044
  PAW double counting   =     84634.58155536   -92071.26209906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.61253884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61928751 eV

  energy without entropy =    -1004.61928751  energy(sigma->0) =    -1004.61928751


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8498: real time      1.8546
    TRIAL :  cpu time      1.9074: real time      1.9131
    CORREC:  cpu time      2.7174: real time      2.7246
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.0804: real time      7.0997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294215E-03  ( 0.2897219E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083424 magnetization       0.0690512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.31724974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24417881
  PAW double counting   =     84634.53863152   -92071.21569935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.56083646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61941693 eV

  energy without entropy =    -1004.61941693  energy(sigma->0) =    -1004.61941693


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      1.8873: real time      1.8920
    TRIAL :  cpu time      2.0103: real time      2.0160
    CORREC:  cpu time      2.7907: real time      2.7980
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282415E-03  ( 0.2896106E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083719 magnetization       0.0690549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.37522878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24721806
  PAW double counting   =     84634.49588705   -92071.16940471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50957508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61954517 eV

  energy without entropy =    -1004.61954517  energy(sigma->0) =    -1004.61954517


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4631
    SETDIJ:  cpu time      1.8343: real time      1.8391
    TRIAL :  cpu time      1.9285: real time      1.9341
    CORREC:  cpu time      2.7707: real time      2.7777
    CHARGE:  cpu time      0.1821: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      7.1789: real time      7.1985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270256E-03  ( 0.3064365E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083990 magnetization       0.0690585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.43284199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25023958
  PAW double counting   =     84634.45329971   -92071.12319533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.45873245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61967220 eV

  energy without entropy =    -1004.61967220  energy(sigma->0) =    -1004.61967220


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.8298: real time      1.8346
    TRIAL :  cpu time      2.1379: real time      2.1439
    CORREC:  cpu time      2.7370: real time      2.7442
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3158: real time      7.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257947E-03  ( 0.3301424E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084237 magnetization       0.0690623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.49011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25324491
  PAW double counting   =     84634.41084424   -92071.07704795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.40828458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61979799 eV

  energy without entropy =    -1004.61979799  energy(sigma->0) =    -1004.61979799


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.8843: real time      1.8892
    TRIAL :  cpu time      1.9695: real time      1.9752
    CORREC:  cpu time      2.7323: real time      2.7394
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1985: real time      7.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245848E-03  ( 0.3408930E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084463 magnetization       0.0690662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.54705930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25623522
  PAW double counting   =     84634.36850039   -92071.03094274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.35821444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.61992258 eV

  energy without entropy =    -1004.61992258  energy(sigma->0) =    -1004.61992258


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4750
    SETDIJ:  cpu time      1.8555: real time      1.8601
    TRIAL :  cpu time      2.0105: real time      2.0165
    CORREC:  cpu time      2.8315: real time      2.8386
    CHARGE:  cpu time      0.1604: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.3322: real time      7.3527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234670E-03  ( 0.3382371E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084667 magnetization       0.0690703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.60369748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25921157
  PAW double counting   =     84634.32625251   -92070.98486528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.30850564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62004604 eV

  energy without entropy =    -1004.62004604  energy(sigma->0) =    -1004.62004604


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4668
    SETDIJ:  cpu time      1.8443: real time      1.8491
    TRIAL :  cpu time      1.8845: real time      1.8899
    CORREC:  cpu time      2.7183: real time      2.7252
    CHARGE:  cpu time      0.1498: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.0633: real time      7.0826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224416E-03  ( 0.3357139E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084851 magnetization       0.0690746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.66004669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26217521
  PAW double counting   =     84634.28407694   -92070.93879056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.25914167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62016849 eV

  energy without entropy =    -1004.62016849  energy(sigma->0) =    -1004.62016849


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4760
    SETDIJ:  cpu time      1.8392: real time      1.8441
    TRIAL :  cpu time      1.9812: real time      1.9867
    CORREC:  cpu time      2.8399: real time      2.8474
    CHARGE:  cpu time      0.1765: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214703E-03  ( 0.3469869E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085015 magnetization       0.0690791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.71613078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26512781
  PAW double counting   =     84634.24194351   -92070.89268984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.21009894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62028996 eV

  energy without entropy =    -1004.62028996  energy(sigma->0) =    -1004.62028996


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8355: real time      1.8403
    TRIAL :  cpu time      1.9478: real time      1.9535
    CORREC:  cpu time      2.8117: real time      2.8190
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.2182: real time      7.2376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204984E-03  ( 0.3709618E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085160 magnetization       0.0690839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.77196810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26807050
  PAW double counting   =     84634.19982920   -92070.84653984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.16136050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62041045 eV

  energy without entropy =    -1004.62041045  energy(sigma->0) =    -1004.62041045


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4669
    SETDIJ:  cpu time      1.8378: real time      1.8424
    TRIAL :  cpu time      1.9078: real time      1.9134
    CORREC:  cpu time      2.8379: real time      2.8454
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.2045: real time      7.2240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195464E-03  ( 0.4055200E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085286 magnetization       0.0690890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.82756769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27100407
  PAW double counting   =     84634.15770446   -92070.80031036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.11291877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62053000 eV

  energy without entropy =    -1004.62053000  energy(sigma->0) =    -1004.62053000


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5005
    SETDIJ:  cpu time      1.8253: real time      1.8301
    TRIAL :  cpu time      1.8958: real time      1.9012
    CORREC:  cpu time      2.7648: real time      2.7718
    CHARGE:  cpu time      0.1504: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.1364: real time      7.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185818E-03  ( 0.4417189E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085392 magnetization       0.0690944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.88292676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27392834
  PAW double counting   =     84634.11555627   -92070.75398822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.06477649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62064858 eV

  energy without entropy =    -1004.62064858  energy(sigma->0) =    -1004.62064858


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4807
    SETDIJ:  cpu time      1.8286: real time      1.8334
    TRIAL :  cpu time      1.8546: real time      1.8599
    CORREC:  cpu time      2.8333: real time      2.8407
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.1442: real time      7.1635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176750E-03  ( 0.4739200E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085478 magnetization       0.0691002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.93805642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27684411
  PAW double counting   =     84634.07336680   -92070.70755543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.01692361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62076626 eV

  energy without entropy =    -1004.62076626  energy(sigma->0) =    -1004.62076626


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4763
    SETDIJ:  cpu time      1.8390: real time      1.8438
    TRIAL :  cpu time      1.9033: real time      1.9088
    CORREC:  cpu time      2.7949: real time      2.8023
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.1607: real time      7.1799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167899E-03  ( 0.5048480E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085545 magnetization       0.0691063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63875.99295473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27975128
  PAW double counting   =     84634.03114257   -92070.66101842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.96936203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62088305 eV

  energy without entropy =    -1004.62088305  energy(sigma->0) =    -1004.62088305


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4552
    SETDIJ:  cpu time      1.8430: real time      1.8478
    TRIAL :  cpu time      1.9012: real time      1.9067
    CORREC:  cpu time      2.7365: real time      2.7437
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.0953: real time      7.1143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159594E-03  ( 0.5152049E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085592 magnetization       0.0691125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.04763268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28265071
  PAW double counting   =     84633.98887181   -92070.61436500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.92208214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62099901 eV

  energy without entropy =    -1004.62099901  energy(sigma->0) =    -1004.62099901


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.5436: real time      0.5452
    SETDIJ:  cpu time      1.8434: real time      1.8480
    TRIAL :  cpu time      1.9255: real time      1.9310
    CORREC:  cpu time      2.7155: real time      2.7227
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.1745: real time      7.1942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151750E-03  ( 0.5197692E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085619 magnetization       0.0691188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.10209552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28554272
  PAW double counting   =     84633.94656110   -92070.56760166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.87507911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62111418 eV

  energy without entropy =    -1004.62111418  energy(sigma->0) =    -1004.62111418


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4620
    SETDIJ:  cpu time      1.8235: real time      1.8280
    TRIAL :  cpu time      1.9777: real time      1.9835
    CORREC:  cpu time      2.7383: real time      2.7455
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.1571: real time      7.1764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144198E-03  ( 0.5214378E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085626 magnetization       0.0691253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.15634171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28842736
  PAW double counting   =     84633.90420547   -92070.52072304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.82835497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62122860 eV

  energy without entropy =    -1004.62122860  energy(sigma->0) =    -1004.62122860


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.5280: real time      0.5295
    SETDIJ:  cpu time      1.8255: real time      1.8303
    TRIAL :  cpu time      1.8554: real time      1.8608
    CORREC:  cpu time      2.6853: real time      2.6921
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.0532: real time      7.0725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136732E-03  ( 0.5120020E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085612 magnetization       0.0691318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.21035154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29130338
  PAW double counting   =     84633.86187536   -92070.47379928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.78192848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62134227 eV

  energy without entropy =    -1004.62134227  energy(sigma->0) =    -1004.62134227


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4893
    SETDIJ:  cpu time      1.8580: real time      1.8629
    TRIAL :  cpu time      1.8596: real time      1.8651
    CORREC:  cpu time      2.6992: real time      2.7060
    CHARGE:  cpu time      0.1634: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.0692: real time      7.0887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1129560E-03  ( 0.5010684E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085578 magnetization       0.0691384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.26412904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29417123
  PAW double counting   =     84633.81955222   -92070.42681349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.73579443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62145523 eV

  energy without entropy =    -1004.62145523  energy(sigma->0) =    -1004.62145523


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.5317: real time      0.5330
    SETDIJ:  cpu time      1.8291: real time      1.8339
    TRIAL :  cpu time      1.9120: real time      1.9174
    CORREC:  cpu time      2.7072: real time      2.7142
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.1314: real time      7.1505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122483E-03  ( 0.4943225E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085522 magnetization       0.0691450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.31767253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29703088
  PAW double counting   =     84633.77724614   -92070.37977562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.68995464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62156748 eV

  energy without entropy =    -1004.62156748  energy(sigma->0) =    -1004.62156748


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4709
    SETDIJ:  cpu time      1.8317: real time      1.8365
    TRIAL :  cpu time      1.9306: real time      1.9361
    CORREC:  cpu time      2.7035: real time      2.7111
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.0816: real time      7.1011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115646E-03  ( 0.5018560E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085445 magnetization       0.0691516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.37098202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29988254
  PAW double counting   =     84633.73493562   -92070.33266376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.64440971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62167904 eV

  energy without entropy =    -1004.62167904  energy(sigma->0) =    -1004.62167904


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8430: real time      1.8478
    TRIAL :  cpu time      1.8640: real time      1.8694
    CORREC:  cpu time      2.7019: real time      2.7091
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.0239: real time      7.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108768E-03  ( 0.5217784E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085346 magnetization       0.0691579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.42405375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30272607
  PAW double counting   =     84633.69266611   -92070.28552350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.59916315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62178992 eV

  energy without entropy =    -1004.62178992  energy(sigma->0) =    -1004.62178992


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.8449: real time      1.8497
    TRIAL :  cpu time      1.8541: real time      1.8596
    CORREC:  cpu time      2.6727: real time      2.6798
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      6.9973: real time      7.0162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102006E-03  ( 0.5464103E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085226 magnetization       0.0691640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.47689097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30556184
  PAW double counting   =     84633.65043121   -92070.23834821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.55421228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62190012 eV

  energy without entropy =    -1004.62190012  energy(sigma->0) =    -1004.62190012


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8578: real time      1.8627
    TRIAL :  cpu time      2.0181: real time      2.0238
    CORREC:  cpu time      2.7575: real time      2.7648
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.2358: real time      7.2552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095531E-03  ( 0.5597884E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3085085 magnetization       0.0691699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.52949593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30839016
  PAW double counting   =     84633.60824298   -92070.19114976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.50955541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62200967 eV

  energy without entropy =    -1004.62200967  energy(sigma->0) =    -1004.62200967


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.8335: real time      1.8382
    TRIAL :  cpu time      1.9291: real time      1.9347
    CORREC:  cpu time      2.7106: real time      2.7178
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.0823: real time      7.1014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089584E-03  ( 0.5423509E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084923 magnetization       0.0691756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.58187680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31121170
  PAW double counting   =     84633.56608770   -92070.14391419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.46518533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62211863 eV

  energy without entropy =    -1004.62211863  energy(sigma->0) =    -1004.62211863


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4619
    SETDIJ:  cpu time      1.8475: real time      1.8523
    TRIAL :  cpu time      1.9687: real time      1.9740
    CORREC:  cpu time      2.7118: real time      2.7190
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1326: real time      7.1519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084094E-03  ( 0.5294125E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084739 magnetization       0.0691811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.63403527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31402665
  PAW double counting   =     84633.52396548   -92070.09664180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.42110040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62222704 eV

  energy without entropy =    -1004.62222704  energy(sigma->0) =    -1004.62222704


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.8432: real time      1.8480
    TRIAL :  cpu time      1.9080: real time      1.9135
    CORREC:  cpu time      2.7103: real time      2.7172
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.0674: real time      7.0863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078557E-03  ( 0.5593784E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084532 magnetization       0.0691865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.68596279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31683448
  PAW double counting   =     84633.48187586   -92070.04933248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.37730825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62233490 eV

  energy without entropy =    -1004.62233490  energy(sigma->0) =    -1004.62233490


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.8598: real time      1.8647
    TRIAL :  cpu time      2.0444: real time      2.0502
    CORREC:  cpu time      2.7920: real time      2.7994
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3007: real time      7.3205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072385E-03  ( 0.6626384E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084301 magnetization       0.0691920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.73764242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31963413
  PAW double counting   =     84633.43981732   -92070.00198449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.33382498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62244214 eV

  energy without entropy =    -1004.62244214  energy(sigma->0) =    -1004.62244214


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8641: real time      1.8690
    TRIAL :  cpu time      1.9675: real time      1.9731
    CORREC:  cpu time      2.7546: real time      2.7618
    CHARGE:  cpu time      0.1637: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.2069: real time      7.2262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065491E-03  ( 0.8178759E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3084045 magnetization       0.0691975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.78906089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32242459
  PAW double counting   =     84633.39780848   -92069.95461671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.29066244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62254868 eV

  energy without entropy =    -1004.62254868  energy(sigma->0) =    -1004.62254868


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.8372: real time      1.8420
    TRIAL :  cpu time      1.9450: real time      1.9504
    CORREC:  cpu time      2.7996: real time      2.8069
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1978: real time      7.2169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058616E-03  ( 0.8581229E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083763 magnetization       0.0692031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.84021129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32520551
  PAW double counting   =     84633.35582663   -92069.90720648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.24782721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62265455 eV

  energy without entropy =    -1004.62265455  energy(sigma->0) =    -1004.62265455


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.8708: real time      1.8757
    TRIAL :  cpu time      1.9302: real time      1.9353
    CORREC:  cpu time      2.7957: real time      2.8030
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.1999: real time      7.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052155E-03  ( 0.9573504E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083454 magnetization       0.0692088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.89108114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32797579
  PAW double counting   =     84633.31388258   -92069.85976534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.20532994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62275976 eV

  energy without entropy =    -1004.62275976  energy(sigma->0) =    -1004.62275976


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4616
    SETDIJ:  cpu time      1.8436: real time      1.8484
    TRIAL :  cpu time      1.8854: real time      1.8908
    CORREC:  cpu time      2.7794: real time      2.7864
    CHARGE:  cpu time      0.1508: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.1205: real time      7.1398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045220E-03  ( 0.1234102E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3083117 magnetization       0.0692146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.94164115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33073332
  PAW double counting   =     84633.27217878   -92069.81249637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.16319715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62286428 eV

  energy without entropy =    -1004.62286428  energy(sigma->0) =    -1004.62286428


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8412: real time      1.8460
    TRIAL :  cpu time      1.9073: real time      1.9126
    CORREC:  cpu time      2.7122: real time      2.7190
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.0644: real time      7.0835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037729E-03  ( 0.1549223E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3082752 magnetization       0.0692204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63876.99188111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33347721
  PAW double counting   =     84633.23059050   -92069.76527579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.12143716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62296806 eV

  energy without entropy =    -1004.62296806  energy(sigma->0) =    -1004.62296806


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8556: real time      1.8605
    TRIAL :  cpu time      1.8750: real time      1.8802
    CORREC:  cpu time      2.7869: real time      2.7943
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.1317: real time      7.1510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030665E-03  ( 0.1345156E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3082359 magnetization       0.0692263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.04180934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33620792
  PAW double counting   =     84633.18908343   -92069.71806903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.08004240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62307112 eV

  energy without entropy =    -1004.62307112  energy(sigma->0) =    -1004.62307112


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8436: real time      1.8484
    TRIAL :  cpu time      1.8428: real time      1.8480
    CORREC:  cpu time      2.7710: real time      2.7784
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.0623: real time      7.0813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024388E-03  ( 0.7296354E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081938 magnetization       0.0692324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.09143005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33892564
  PAW double counting   =     84633.14760991   -92069.67082819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.03900916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62317356 eV

  energy without entropy =    -1004.62317356  energy(sigma->0) =    -1004.62317356


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8430: real time      1.8478
    TRIAL :  cpu time      1.8488: real time      1.8540
    CORREC:  cpu time      2.9278: real time      2.9355
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.2408: real time      7.2604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019455E-03  ( 0.5155131E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081491 magnetization       0.0692385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.14074878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34163044
  PAW double counting   =     84633.10615632   -92069.62354185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.99832992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62327551 eV

  energy without entropy =    -1004.62327551  energy(sigma->0) =    -1004.62327551


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.5381: real time      0.5397
    SETDIJ:  cpu time      1.8336: real time      1.8384
    TRIAL :  cpu time      1.8685: real time      1.8736
    CORREC:  cpu time      2.7304: real time      2.7376
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.1151: real time      7.1342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015037E-03  ( 0.5282803E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3081017 magnetization       0.0692446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.18980520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34432480
  PAW double counting   =     84633.06465873   -92069.57614393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.95796971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62337701 eV

  energy without entropy =    -1004.62337701  energy(sigma->0) =    -1004.62337701


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4623
    SETDIJ:  cpu time      1.8453: real time      1.8501
    TRIAL :  cpu time      1.9148: real time      1.9239
    CORREC:  cpu time      2.7326: real time      2.7395
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.1115: real time      7.1341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008972E-03  ( 0.4844858E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3080518 magnetization       0.0692507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.23860105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34700882
  PAW double counting   =     84633.02310758   -92069.52862474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.91792681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62347791 eV

  energy without entropy =    -1004.62347791  energy(sigma->0) =    -1004.62347791


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.5449: real time      0.5464
    SETDIJ:  cpu time      1.8543: real time      1.8591
    TRIAL :  cpu time      1.8499: real time      1.8552
    CORREC:  cpu time      2.6845: real time      2.6913
    CHARGE:  cpu time      0.1517: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.0863: real time      7.1056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003596E-03  ( 0.4443767E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3079993 magnetization       0.0692568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.28714417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34968293
  PAW double counting   =     84632.98147171   -92069.48095327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.87819376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62357827 eV

  energy without entropy =    -1004.62357827  energy(sigma->0) =    -1004.62357827


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.5314: real time      0.5326
    SETDIJ:  cpu time      1.8405: real time      1.8453
    TRIAL :  cpu time      1.8524: real time      1.8578
    CORREC:  cpu time      2.7118: real time      2.7186
    CHARGE:  cpu time      0.1508: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0879: real time      7.1070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9984750E-04  ( 0.4321685E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3079443 magnetization       0.0692628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.33544928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35234805
  PAW double counting   =     84632.93972474   -92069.43310343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.83875648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62367812 eV

  energy without entropy =    -1004.62367812  energy(sigma->0) =    -1004.62367812


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.5447: real time      0.5460
    SETDIJ:  cpu time      1.8950: real time      1.8999
    TRIAL :  cpu time      1.9407: real time      1.9463
    CORREC:  cpu time      2.7866: real time      2.7940
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.3194: real time      7.3391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9931985E-04  ( 0.4425272E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3078868 magnetization       0.0692687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.38353431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35500509
  PAW double counting   =     84632.89784539   -92069.38505425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.79959764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62377744 eV

  energy without entropy =    -1004.62377744  energy(sigma->0) =    -1004.62377744


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8638: real time      1.8686
    TRIAL :  cpu time      1.9040: real time      1.9096
    CORREC:  cpu time      2.6899: real time      2.6970
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.0686: real time      7.0876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9875321E-04  ( 0.4802862E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3078269 magnetization       0.0692747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.43140122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35765397
  PAW double counting   =     84632.85584812   -92069.33682187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.76071348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62387619 eV

  energy without entropy =    -1004.62387619  energy(sigma->0) =    -1004.62387619


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




--------------------------------------- Iteration      3( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8536: real time      1.8587
    TRIAL :  cpu time      1.8824: real time      1.8879
    CORREC:  cpu time      2.6976: real time      2.7048
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.0358: real time      7.0553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9815262E-04  ( 0.5451698E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3077644 magnetization       0.0692807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.47905604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36029479
  PAW double counting   =     84632.81376222   -92069.28843674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.72209686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62397434 eV

  energy without entropy =    -1004.62397434  energy(sigma->0) =    -1004.62397434


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




--------------------------------------- Iteration      3( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4834
    SETDIJ:  cpu time      1.8549: real time      1.8595
    TRIAL :  cpu time      1.8629: real time      1.8683
    CORREC:  cpu time      2.6852: real time      2.6923
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.0295: real time      7.0485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9751081E-04  ( 0.6459719E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3076995 magnetization       0.0692867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.52649970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36292725
  PAW double counting   =     84632.77165557   -92069.23996824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.68374502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62407185 eV

  energy without entropy =    -1004.62407185  energy(sigma->0) =    -1004.62407185


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




--------------------------------------- Iteration      3( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4618
    SETDIJ:  cpu time      1.8642: real time      1.8689
    TRIAL :  cpu time      2.1340: real time      2.1428
    CORREC:  cpu time      2.8015: real time      2.8085
    CHARGE:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4060: real time      7.4290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9688297E-04  ( 0.7582207E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3076323 magnetization       0.0692927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.57374358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36555194
  PAW double counting   =     84632.72958187   -92069.19147090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.64564635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62416874 eV

  energy without entropy =    -1004.62416874  energy(sigma->0) =    -1004.62416874


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




--------------------------------------- Iteration      3( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8536: real time      1.8584
    TRIAL :  cpu time      1.9007: real time      1.9060
    CORREC:  cpu time      2.7637: real time      2.7710
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1402: real time      7.1595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9626483E-04  ( 0.7736628E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3075625 magnetization       0.0692988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.62079586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36816924
  PAW double counting   =     84632.68755928   -92069.14296333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.60779262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62426500 eV

  energy without entropy =    -1004.62426500  energy(sigma->0) =    -1004.62426500


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




--------------------------------------- Iteration      3( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8310: real time      1.8358
    TRIAL :  cpu time      1.9565: real time      1.9622
    CORREC:  cpu time      2.7385: real time      2.7458
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.1279: real time      7.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9567736E-04  ( 0.7312785E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3074905 magnetization       0.0693048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.66765180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37077861
  PAW double counting   =     84632.64562593   -92069.09448424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.57018746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62436068 eV

  energy without entropy =    -1004.62436068  energy(sigma->0) =    -1004.62436068


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




--------------------------------------- Iteration      3( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8831: real time      1.8880
    TRIAL :  cpu time      1.9388: real time      1.9444
    CORREC:  cpu time      2.6947: real time      2.7018
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.1236: real time      7.1430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9515157E-04  ( 0.6908350E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3074160 magnetization       0.0693106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.71433721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37338168
  PAW double counting   =     84632.60374546   -92069.04600507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.53279897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62445583 eV

  energy without entropy =    -1004.62445583  energy(sigma->0) =    -1004.62445583


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




--------------------------------------- Iteration      3( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8482: real time      1.8530
    TRIAL :  cpu time      1.9767: real time      1.9856
    CORREC:  cpu time      2.7927: real time      2.8038
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.2286: real time      7.2551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9465172E-04  ( 0.6892414E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3073394 magnetization       0.0693161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.76085802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37597897
  PAW double counting   =     84632.56189262   -92068.99748580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.49563654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62455048 eV

  energy without entropy =    -1004.62455048  energy(sigma->0) =    -1004.62455048


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




--------------------------------------- Iteration      3( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4618
    SETDIJ:  cpu time      1.8442: real time      1.8490
    TRIAL :  cpu time      1.9130: real time      1.9185
    CORREC:  cpu time      2.7202: real time      2.7271
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.0874: real time      7.1067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9416252E-04  ( 0.7199840E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3072606 magnetization       0.0693213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.80722742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37857130
  PAW double counting   =     84632.52005897   -92068.94892642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.45867936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62464464 eV

  energy without entropy =    -1004.62464464  energy(sigma->0) =    -1004.62464464


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




--------------------------------------- Iteration      3( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4752
    SETDIJ:  cpu time      1.8412: real time      1.8460
    TRIAL :  cpu time      1.9332: real time      1.9387
    CORREC:  cpu time      2.7590: real time      2.7660
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1523: real time      7.1717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9372848E-04  ( 0.8916337E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3071796 magnetization       0.0693261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.85347830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38116085
  PAW double counting   =     84632.47819990   -92068.90027476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.42190436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62473837 eV

  energy without entropy =    -1004.62473837  energy(sigma->0) =    -1004.62473837


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




--------------------------------------- Iteration      3( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8305: real time      1.8353
    TRIAL :  cpu time      1.8968: real time      1.9022
    CORREC:  cpu time      2.8008: real time      2.8082
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1381: real time      7.1572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9326717E-04  ( 0.1817100E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3070966 magnetization       0.0693306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.89961715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38374794
  PAW double counting   =     84632.43629478   -92068.85151067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.38530483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62483164 eV

  energy without entropy =    -1004.62483164  energy(sigma->0) =    -1004.62483164


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




--------------------------------------- Iteration      3( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.8425: real time      1.8473
    TRIAL :  cpu time      1.8967: real time      1.9021
    CORREC:  cpu time      2.8092: real time      2.8167
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.1508: real time      7.1700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9275679E-04  ( 0.4618467E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3070116 magnetization       0.0693345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.94564833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38633284
  PAW double counting   =     84632.39432625   -92068.80261831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.34887514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62492440 eV

  energy without entropy =    -1004.62492440  energy(sigma->0) =    -1004.62492440


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




--------------------------------------- Iteration      3( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8306: real time      1.8354
    TRIAL :  cpu time      1.9255: real time      1.9311
    CORREC:  cpu time     12.8126: real time     12.8475
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time     17.1743: real time     17.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9231843E-04  (-0.4979827E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3064455 magnetization       0.0693561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63877.99157773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38891582
  PAW double counting   =     84632.35228577   -92068.75358944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.31260943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62501671 eV

  energy without entropy =    -1004.62501671  energy(sigma->0) =    -1004.62501671


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




--------------------------------------- Iteration      3( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.8505: real time      1.8552
    TRIAL :  cpu time      1.9025: real time      1.9080
    CORREC:  cpu time     12.9494: real time     12.9847
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time     17.3147: real time     17.3622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5839590E-03  (-0.4597739E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3053269 magnetization       0.0693887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63878.28953538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40569759
  PAW double counting   =     84632.07736986   -92068.43282795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.07786308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62560067 eV

  energy without entropy =    -1004.62560067  energy(sigma->0) =    -1004.62560067


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




--------------------------------------- Iteration      3( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4663
    SETDIJ:  cpu time      1.8389: real time      1.8437
    TRIAL :  cpu time      1.9216: real time      1.9272
    CORREC:  cpu time     12.9482: real time     12.9834
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time     17.3199: real time     17.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9510896E-03  (-0.4152737E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.3029760 magnetization       0.0694117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63878.78905439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43370996
  PAW double counting   =     84631.61926943   -92067.89393618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21734.68809886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62655176 eV

  energy without entropy =    -1004.62655176  energy(sigma->0) =    -1004.62655176


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




--------------------------------------- Iteration      3( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4580
    SETDIJ:  cpu time      1.8370: real time      1.8418
    TRIAL :  cpu time      1.8617: real time      1.8672
    CORREC:  cpu time     13.1124: real time     13.1479
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time     17.4156: real time     17.4631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413869E-02  (-0.2676730E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2980571 magnetization       0.0694635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63879.56602050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47693661
  PAW double counting   =     84630.91352855   -92067.04738013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21734.09658845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62796563 eV

  energy without entropy =    -1004.62796563  energy(sigma->0) =    -1004.62796563


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




--------------------------------------- Iteration      3( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4717
    SETDIJ:  cpu time      1.8399: real time      1.8447
    TRIAL :  cpu time      1.9697: real time      1.9754
    CORREC:  cpu time     12.9968: real time     13.0320
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time     17.4315: real time     17.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1837594E-02  (-0.3091178E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2837920 magnetization       0.0681741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63880.65516801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53609281
  PAW double counting   =     84630.06282508   -92065.97276075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21733.29235065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.62980323 eV

  energy without entropy =    -1004.62980323  energy(sigma->0) =    -1004.62980323


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




--------------------------------------- Iteration      3( 122)  ---------------------------------------


    POTLOK:  cpu time      0.5495: real time      0.5508
    SETDIJ:  cpu time      1.9474: real time      1.9525
    TRIAL :  cpu time      1.8767: real time      1.8821
    CORREC:  cpu time      3.2008: real time      3.2093
    CHARGE:  cpu time      0.1758: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      7.7513: real time      7.7726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514477E-02  (-0.1192573E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2810070 magnetization       0.0695792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63881.00943870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56639164
  PAW double counting   =     84628.21973044   -92063.33290088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21733.76665849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63131770 eV

  energy without entropy =    -1004.63131770  energy(sigma->0) =    -1004.63131770


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




--------------------------------------- Iteration      3( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4658
    SETDIJ:  cpu time      1.8420: real time      1.8468
    TRIAL :  cpu time      1.8917: real time      1.8970
    CORREC:  cpu time      3.2147: real time      3.2233
    CHARGE:  cpu time      0.1811: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      7.5955: real time      7.6159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154339E-02  (-0.2516020E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2787853 magnetization       0.0696327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63883.04844316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66089222
  PAW double counting   =     84628.80969325   -92064.14759693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.59857571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63247204 eV

  energy without entropy =    -1004.63247204  energy(sigma->0) =    -1004.63247204


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




--------------------------------------- Iteration      3( 124)  ---------------------------------------


    POTLOK:  cpu time      0.5240: real time      0.5255
    SETDIJ:  cpu time      1.8311: real time      1.8359
    TRIAL :  cpu time      1.8527: real time      1.8577
    CORREC:  cpu time      3.2311: real time      3.2402
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.5895: real time      7.6103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2487164E-03  (-0.1443889E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2751222 magnetization       0.0691287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63883.34699296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67639504
  PAW double counting   =     84628.67316292   -92063.93672227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.39012178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63272076 eV

  energy without entropy =    -1004.63272076  energy(sigma->0) =    -1004.63272076


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




--------------------------------------- Iteration      3( 125)  ---------------------------------------


    POTLOK:  cpu time      0.5342: real time      0.5355
    SETDIJ:  cpu time      1.8453: real time      1.8502
    TRIAL :  cpu time      1.8449: real time      1.8502
    CORREC:  cpu time      3.3212: real time      3.3301
    CHARGE:  cpu time      0.1773: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      7.7242: real time      7.7453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600886E-03  (-0.9754260E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2733500 magnetization       0.0690260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63883.13213844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67001674
  PAW double counting   =     84628.12682216   -92063.13306687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.85607272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63288085 eV

  energy without entropy =    -1004.63288085  energy(sigma->0) =    -1004.63288085


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




--------------------------------------- Iteration      3( 126)  ---------------------------------------


    POTLOK:  cpu time      0.5430: real time      0.5443
    SETDIJ:  cpu time      1.8552: real time      1.8601
    TRIAL :  cpu time      1.8532: real time      1.8585
    CORREC:  cpu time      3.1923: real time      3.2009
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5885: real time      7.6092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9798820E-04  (-0.2818164E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2714253 magnetization       0.0696679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63883.19329241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67392330
  PAW double counting   =     84628.00799949   -92062.92847928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.88468822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63297884 eV

  energy without entropy =    -1004.63297884  energy(sigma->0) =    -1004.63297884


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




--------------------------------------- Iteration      3( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4628
    SETDIJ:  cpu time      1.8390: real time      1.8436
    TRIAL :  cpu time      2.1070: real time      2.1132
    CORREC:  cpu time      3.2812: real time      3.2899
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.8446: real time      7.8660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2725237E-03  (-0.3071672E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2633780 magnetization       0.0689235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.12941891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71511110
  PAW double counting   =     84628.64101827   -92063.66819301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.88332710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63325136 eV

  energy without entropy =    -1004.63325136  energy(sigma->0) =    -1004.63325136


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




--------------------------------------- Iteration      3( 128)  ---------------------------------------


    POTLOK:  cpu time      0.5485: real time      0.5501
    SETDIJ:  cpu time      1.8738: real time      1.8785
    TRIAL :  cpu time      1.8517: real time      1.8570
    CORREC:  cpu time      3.2070: real time      3.2155
    CHARGE:  cpu time      0.1527: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6349: real time      7.6558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3103964E-03  (-0.1672134E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2591669 magnetization       0.0686940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.03106766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71516237
  PAW double counting   =     84628.09249994   -92062.67279086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.42892384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63356176 eV

  energy without entropy =    -1004.63356176  energy(sigma->0) =    -1004.63356176


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




--------------------------------------- Iteration      3( 129)  ---------------------------------------


    POTLOK:  cpu time      0.5243: real time      0.5256
    SETDIJ:  cpu time      1.8494: real time      1.8542
    TRIAL :  cpu time      1.8580: real time      1.8633
    CORREC:  cpu time      3.2465: real time      3.2553
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6342: real time      7.6549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1618365E-03  (-0.1343335E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2577684 magnetization       0.0690819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.14132425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72190256
  PAW double counting   =     84628.01173175   -92062.40170628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.51588565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63372359 eV

  energy without entropy =    -1004.63372359  energy(sigma->0) =    -1004.63372359


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




--------------------------------------- Iteration      3( 130)  ---------------------------------------


    POTLOK:  cpu time      0.5403: real time      0.5418
    SETDIJ:  cpu time      1.8306: real time      1.8363
    TRIAL :  cpu time      1.9035: real time      1.9082
    CORREC:  cpu time      3.2112: real time      3.2190
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.6326: real time      7.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235028E-03  (-0.6777738E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2562727 magnetization       0.0691665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.65656494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74418111
  PAW double counting   =     84628.52668367   -92062.97569472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.96401051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63384709 eV

  energy without entropy =    -1004.63384709  energy(sigma->0) =    -1004.63384709


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




--------------------------------------- Iteration      3( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      1.9881: real time      1.9930
    CORREC:  cpu time      3.2317: real time      3.2396
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6844: real time      7.7032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6337847E-04  (-0.1053803E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2514884 magnetization       0.0688880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.80000190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75076901
  PAW double counting   =     84628.69982950   -92063.11803106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.85803431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63391047 eV

  energy without entropy =    -1004.63391047  energy(sigma->0) =    -1004.63391047


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




--------------------------------------- Iteration      3( 132)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5237
    SETDIJ:  cpu time      1.8583: real time      1.8626
    TRIAL :  cpu time      1.8612: real time      1.8659
    CORREC:  cpu time      3.2034: real time      3.2113
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5900: real time      7.6086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055151E-03  (-0.1368449E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2461497 magnetization       0.0688265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.66208937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74681338
  PAW double counting   =     84628.62773575   -92062.80009681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.23793724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63401599 eV

  energy without entropy =    -1004.63401599  energy(sigma->0) =    -1004.63401599


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




--------------------------------------- Iteration      3( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4628
    SETDIJ:  cpu time      1.8651: real time      1.8694
    TRIAL :  cpu time      1.8600: real time      1.8647
    CORREC:  cpu time      3.3057: real time      3.3138
    CHARGE:  cpu time      0.1842: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.6780: real time      7.6968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355074E-03  (-0.1368796E-03)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2428478 magnetization       0.0692102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63884.73328433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75184537
  PAW double counting   =     84628.89066274   -92062.85674251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.37819105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63415150 eV

  energy without entropy =    -1004.63415150  energy(sigma->0) =    -1004.63415150


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




--------------------------------------- Iteration      3( 134)  ---------------------------------------


    POTLOK:  cpu time      0.5329: real time      0.5342
    SETDIJ:  cpu time      1.8495: real time      1.8538
    TRIAL :  cpu time      1.8739: real time      1.8786
    CORREC:  cpu time      3.2021: real time      3.2100
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.6047: real time      7.6237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303067E-03  (-0.4220928E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2416360 magnetization       0.0692480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.17256716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77169511
  PAW double counting   =     84629.59866887   -92063.55212875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.97150816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63428180 eV

  energy without entropy =    -1004.63428180  energy(sigma->0) =    -1004.63428180


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




--------------------------------------- Iteration      3( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4731
    SETDIJ:  cpu time      1.8971: real time      1.9016
    TRIAL :  cpu time      1.9163: real time      1.9211
    CORREC:  cpu time      3.2738: real time      3.2818
    CHARGE:  cpu time      0.1814: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.7418: real time      7.7607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4200585E-04  (-0.4582693E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2394135 magnetization       0.0691140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.22652158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77477014
  PAW double counting   =     84629.68564811   -92063.60374137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.95603740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63432381 eV

  energy without entropy =    -1004.63432381  energy(sigma->0) =    -1004.63432381


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




--------------------------------------- Iteration      3( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8365: real time      1.8408
    TRIAL :  cpu time      1.8570: real time      1.8617
    CORREC:  cpu time      3.2176: real time      3.2255
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.5187: real time      7.5372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150029E-04  (-0.7170499E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2348914 magnetization       0.0690252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.11853858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77205841
  PAW double counting   =     84629.54020897   -92063.33307574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.18657666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63436531 eV

  energy without entropy =    -1004.63436531  energy(sigma->0) =    -1004.63436531


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




--------------------------------------- Iteration      3( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8371: real time      1.8415
    TRIAL :  cpu time      1.8749: real time      1.8796
    CORREC:  cpu time      3.4361: real time      3.4445
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.7670: real time      7.7860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6476908E-04  (-0.5255857E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2329226 magnetization       0.0692164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.06251949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77403456
  PAW double counting   =     84629.42591842   -92063.00916689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.45425497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63443008 eV

  energy without entropy =    -1004.63443008  energy(sigma->0) =    -1004.63443008


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




--------------------------------------- Iteration      3( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4932: real time      0.4944
    SETDIJ:  cpu time      1.8911: real time      1.8956
    TRIAL :  cpu time      1.9270: real time      1.9318
    CORREC:  cpu time      3.2111: real time      3.2189
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.6669: real time      7.6857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5461353E-04  (-0.2327057E-04)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2325522 magnetization       0.0694053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.24919120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78412041
  PAW double counting   =     84629.63077028   -92063.18187362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.30986885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63448469 eV

  energy without entropy =    -1004.63448469  energy(sigma->0) =    -1004.63448469


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




--------------------------------------- Iteration      3( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8635: real time      1.8679
    TRIAL :  cpu time      1.8704: real time      1.8751
    CORREC:  cpu time      3.2153: real time      3.2232
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.5556: real time      7.5745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972022E-04  (-0.7530629E-05)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2323509 magnetization       0.0694914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.41337997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79149357
  PAW double counting   =     84629.83208149   -92063.41338673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.12287106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63450441 eV

  energy without entropy =    -1004.63450441  energy(sigma->0) =    -1004.63450441


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




--------------------------------------- Iteration      3( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8376: real time      1.8419
    TRIAL :  cpu time      1.8478: real time      1.8525
    CORREC:  cpu time      3.2829: real time      3.2909
    EDDIAG:  cpu time      0.5011: real time      0.5023
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      8.0753: real time      8.0953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294496E-05  (-0.7204638E-05)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2319101 magnetization       0.0695740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.94276951
  Ewald energy   TEWEN  =     -5736.52805283
  -Hartree energ DENC   =    -63885.46677739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79377353
  PAW double counting   =     84629.90694157   -92063.49478668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.06521902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.63450971 eV

  energy without entropy =    -1004.63450971  energy(sigma->0) =    -1004.63450971


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


  average scaling for gradient   0.4060


 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 -86.6627       2 -54.0692       3 -52.6555       4 -54.8661       5 -55.3845
       6 -50.7483       7 -51.9473       8 -52.3323       9 -50.1981      10-103.9262
      11-104.5147      12-104.0246      13-105.2626      14-106.1796      15-104.7689
      16-105.4219      17-106.5899      18-105.5420      19-105.2918      20-105.6473
      21-105.2394      22-104.1567      23-105.7557      24 -85.3789      25 -85.5649
      26 -86.5479      27 -84.6249      28 -85.6954      29 -85.5548      30 -84.7828
      31 -84.0088      32 -86.8213      33 -85.4450      34 -85.2387      35 -84.3358
      36 -85.8121      37 -86.0857      38-126.2361      39-122.8888      40-125.7873
      41-125.1382      42-127.4090      43-125.4480      44-125.4000      45-123.3431
      46-122.4496      47-123.8068      48-127.5936      49-125.5225      50-125.2600
      51-125.6095      52-125.0651      53-126.3807      54-124.4743      55-124.8995
      56-124.0581      57-122.7585      58-126.3347      59-125.1675      60-127.2888
      61-125.3547      62-125.1665      63-123.8230      64-124.4592      65-124.9096
      66-125.6309      67-125.4416      68-125.6257      69-124.2848      70-125.4138
      71-127.8462      72-122.5611      73-126.3689      74-124.0996      75-123.0437
      76-124.9673      77-126.4522      78-126.5676      79-127.1893      80-122.4400
      81-126.0030      82-124.9929      83-124.5198      84-126.0632      85-123.9714
      86-125.0279      87-126.0192      88-125.8748      89-126.5999      90-124.2737
      91-125.1734      92-125.4823      93-123.0637      94-125.7581      95-127.0126
      96-125.7145      97-123.5570      98-124.1127      99-124.8596     100-126.2081
     101-124.5259     102-126.7206     103-126.9336     104-127.0709     105-122.3410
     106-123.9827     107-125.4720     108-125.2351     109-124.8832
 
 
 
 E-fermi :   0.2433     XC(G=0):  -6.6690     alpha+bet : -6.1064

 Fermi energy:         0.2432597521

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.3415      1.00000
      2    -140.8087      1.00000
      3    -140.0158      1.00000
      4    -138.5870      1.00000
      5    -138.2681      1.00000
      6    -137.8815      1.00000
      7    -136.6822      1.00000
      8    -136.1286      1.00000
      9    -113.9801      1.00000
     10    -107.4148      1.00000
     11    -107.0056      1.00000
     12    -106.5806      1.00000
     13    -106.4722      1.00000
     14    -106.3648      1.00000
     15    -106.2418      1.00000
     16    -106.1164      1.00000
     17    -106.0865      1.00000
     18    -106.0602      1.00000
     19    -105.5927      1.00000
     20    -105.3390      1.00000
     21    -104.9795      1.00000
     22    -104.8493      1.00000
     23    -104.7495      1.00000
     24     -95.5842      1.00000
     25     -95.5607      1.00000
     26     -95.5403      1.00000
     27     -95.0458      1.00000
     28     -95.0332      1.00000
     29     -95.0009      1.00000
     30     -94.2538      1.00000
     31     -94.2371      1.00000
     32     -94.2062      1.00000
     33     -92.8591      1.00000
     34     -92.8006      1.00000
     35     -92.7404      1.00000
     36     -92.5585      1.00000
     37     -92.4505      1.00000
     38     -92.4376      1.00000
     39     -92.1684      1.00000
     40     -92.0661      1.00000
     41     -92.0571      1.00000
     42     -90.9063      1.00000
     43     -90.8952      1.00000
     44     -90.8886      1.00000
     45     -90.3480      1.00000
     46     -90.3423      1.00000
     47     -90.3328      1.00000
     48     -69.9100      1.00000
     49     -69.8863      1.00000
     50     -69.8699      1.00000
     51     -67.1737      1.00000
     52     -67.1357      1.00000
     53     -67.1217      1.00000
     54     -66.7654      1.00000
     55     -66.7228      1.00000
     56     -66.7136      1.00000
     57     -66.3358      1.00000
     58     -66.3052      1.00000
     59     -66.2858      1.00000
     60     -66.2428      1.00000
     61     -66.2079      1.00000
     62     -66.1491      1.00000
     63     -66.1205      1.00000
     64     -66.0981      1.00000
     65     -66.0632      1.00000
     66     -66.0192      1.00000
     67     -65.9735      1.00000
     68     -65.9194      1.00000
     69     -65.8816      1.00000
     70     -65.8542      1.00000
     71     -65.8329      1.00000
     72     -65.8245      1.00000
     73     -65.8202      1.00000
     74     -65.8134      1.00000
     75     -65.7970      1.00000
     76     -65.7878      1.00000
     77     -65.7315      1.00000
     78     -65.3383      1.00000
     79     -65.3193      1.00000
     80     -65.3056      1.00000
     81     -65.1191      1.00000
     82     -65.0798      1.00000
     83     -64.9994      1.00000
     84     -64.7519      1.00000
     85     -64.7186      1.00000
     86     -64.6528      1.00000
     87     -64.6143      1.00000
     88     -64.5785      1.00000
     89     -64.5384      1.00000
     90     -64.5269      1.00000
     91     -64.4802      1.00000
     92     -64.4248      1.00000
     93     -26.3709      1.00000
     94     -25.8455      1.00000
     95     -25.7971      1.00000
     96     -25.3387      1.00000
     97     -25.1530      1.00000
     98     -24.9569      1.00000
     99     -24.9381      1.00000
    100     -24.8171      1.00000
    101     -24.7761      1.00000
    102     -24.5914      1.00000
    103     -24.4715      1.00000
    104     -24.1031      1.00000
    105     -24.0161      1.00000
    106     -23.8867      1.00000
    107     -23.8119      1.00000
    108     -23.7213      1.00000
    109     -23.5404      1.00000
    110     -23.4113      1.00000
    111     -23.3722      1.00000
    112     -23.2457      1.00000
    113     -23.2267      1.00000
    114     -23.2218      1.00000
    115     -23.1713      1.00000
    116     -23.0410      1.00000
    117     -23.0292      1.00000
    118     -22.9729      1.00000
    119     -22.8564      1.00000
    120     -22.8158      1.00000
    121     -22.7142      1.00000
    122     -22.6039      1.00000
    123     -22.4083      1.00000
    124     -22.3948      1.00000
    125     -22.3220      1.00000
    126     -22.3071      1.00000
    127     -22.2794      1.00000
    128     -22.2548      1.00000
    129     -22.1728      1.00000
    130     -22.0853      1.00000
    131     -22.0723      1.00000
    132     -22.0331      1.00000
    133     -21.9352      1.00000
    134     -21.9115      1.00000
    135     -21.7762      1.00000
    136     -21.7745      1.00000
    137     -21.7619      1.00000
    138     -21.7273      1.00000
    139     -21.6172      1.00000
    140     -21.5492      1.00000
    141     -21.4627      1.00000
    142     -21.4133      1.00000
    143     -21.2289      1.00000
    144     -21.1950      1.00000
    145     -21.1565      1.00000
    146     -21.0764      1.00000
    147     -21.0182      1.00000
    148     -20.9603      1.00000
    149     -20.8170      1.00000
    150     -20.7366      1.00000
    151     -20.6896      1.00000
    152     -20.3522      1.00000
    153     -20.2952      1.00000
    154     -20.2044      1.00000
    155     -19.9769      1.00000
    156     -19.9212      1.00000
    157     -19.8122      1.00000
    158     -19.5585      1.00000
    159     -19.1837      1.00000
    160     -19.0738      1.00000
    161     -18.9626      1.00000
    162     -18.6846      1.00000
    163     -18.5488      1.00000
    164     -18.5019      1.00000
    165     -14.9257      1.00000
    166     -14.2399      1.00000
    167     -13.9032      1.00000
    168     -13.7250      1.00000
    169     -13.2494      1.00000
    170     -12.8316      1.00000
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    172     -12.5185      1.00000
    173     -12.2302      1.00000
    174     -12.1436      1.00000
    175     -11.9269      1.00000
    176     -11.6243      1.00000
    177     -11.5619      1.00000
    178     -11.4753      1.00000
    179     -11.2588      1.00000
    180     -11.1784      1.00000
    181     -11.0734      1.00000
    182     -10.9772      1.00000
    183     -10.8271      1.00000
    184     -10.6904      1.00000
    185     -10.5657      1.00000
    186     -10.4869      1.00000
    187     -10.3310      1.00000
    188     -10.2928      1.00000
    189     -10.2222      1.00000
    190     -10.0635      1.00000
    191      -9.9638      1.00000
    192      -9.8665      1.00000
    193      -9.8195      1.00000
    194      -9.7239      1.00000
    195      -9.6367      1.00000
    196      -9.5672      1.00000
    197      -9.5319      1.00000
    198      -9.5111      1.00000
    199      -9.4277      1.00000
    200      -9.3393      1.00000
    201      -9.1537      1.00000
    202      -9.1004      1.00000
    203      -8.9684      1.00000
    204      -8.9490      1.00000
    205      -8.8667      1.00000
    206      -8.8176      1.00000
    207      -8.7855      1.00000
    208      -8.7769      1.00000
    209      -8.7328      1.00000
    210      -8.6872      1.00000
    211      -8.6056      1.00000
    212      -8.5120      1.00000
    213      -8.4314      1.00000
    214      -8.3736      1.00000
    215      -8.3286      1.00000
    216      -8.2611      1.00000
    217      -8.1124      1.00000
    218      -8.0734      1.00000
    219      -8.0579      1.00000
    220      -8.0256      1.00000
    221      -7.9268      1.00000
    222      -7.8705      1.00000
    223      -7.7896      1.00000
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    225      -7.6747      1.00000
    226      -7.6434      1.00000
    227      -7.5653      1.00000
    228      -7.5276      1.00000
    229      -7.4800      1.00000
    230      -7.3975      1.00000
    231      -7.3607      1.00000
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    234      -7.2142      1.00000
    235      -7.1748      1.00000
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    237      -7.0377      1.00000
    238      -6.9888      1.00000
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    240      -6.9232      1.00000
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    250      -6.3644      1.00000
    251      -6.3498      1.00000
    252      -6.3158      1.00000
    253      -6.3023      1.00000
    254      -6.2668      1.00000
    255      -6.2441      1.00000
    256      -6.1976      1.00000
    257      -6.1826      1.00000
    258      -6.1781      1.00000
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    260      -6.0986      1.00000
    261      -6.0709      1.00000
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    263      -5.9597      1.00000
    264      -5.9238      1.00000
    265      -5.9005      1.00000
    266      -5.8763      1.00000
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    269      -5.8080      1.00000
    270      -5.7920      1.00000
    271      -5.7680      1.00000
    272      -5.6830      1.00000
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    274      -5.6508      1.00000
    275      -5.5937      1.00000
    276      -5.5884      1.00000
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    278      -5.5458      1.00000
    279      -5.5198      1.00000
    280      -5.5108      1.00000
    281      -5.4810      1.00000
    282      -5.4573      1.00000
    283      -5.4141      1.00000
    284      -5.3673      1.00000
    285      -5.3374      1.00000
    286      -5.2942      1.00000
    287      -5.2789      1.00000
    288      -5.2492      1.00000
    289      -5.2215      1.00000
    290      -5.1939      1.00000
    291      -5.1577      1.00000
    292      -5.1398      1.00000
    293      -5.1073      1.00000
    294      -5.0605      1.00000
    295      -5.0368      1.00000
    296      -5.0275      1.00000
    297      -4.9768      1.00000
    298      -4.9566      1.00000
    299      -4.9359      1.00000
    300      -4.9085      1.00000
    301      -4.8851      1.00000
    302      -4.8587      1.00000
    303      -4.8358      1.00000
    304      -4.8248      1.00000
    305      -4.7843      1.00000
    306      -4.7637      1.00000
    307      -4.7201      1.00000
    308      -4.6812      1.00000
    309      -4.6097      1.00000
    310      -4.5971      1.00000
    311      -4.5502      1.00000
    312      -4.5340      1.00000
    313      -4.5201      1.00000
    314      -4.4716      1.00000
    315      -4.4252      1.00000
    316      -4.4166      1.00000
    317      -4.3838      1.00000
    318      -4.3755      1.00000
    319      -4.3516      1.00000
    320      -4.3020      1.00000
    321      -4.2827      1.00000
    322      -4.2572      1.00000
    323      -4.2204      1.00000
    324      -4.2002      1.00000
    325      -4.1939      1.00000
    326      -4.1902      1.00000
    327      -4.1708      1.00000
    328      -4.1426      1.00000
    329      -4.1325      1.00000
    330      -4.0341      1.00000
    331      -4.0264      1.00000
    332      -4.0031      1.00000
    333      -3.9241      1.00000
    334      -3.9029      1.00000
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    520       9.7201      0.00000
 Fermi energy:         0.2432597521

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.3414      1.00000
      2    -140.8087      1.00000
      3    -140.0159      1.00000
      4    -138.5870      1.00000
      5    -138.2681      1.00000
      6    -137.8815      1.00000
      7    -136.6822      1.00000
      8    -136.1286      1.00000
      9    -113.8997      1.00000
     10    -107.4148      1.00000
     11    -107.0056      1.00000
     12    -106.5805      1.00000
     13    -106.4722      1.00000
     14    -106.3648      1.00000
     15    -106.2418      1.00000
     16    -106.1164      1.00000
     17    -106.0865      1.00000
     18    -106.0602      1.00000
     19    -105.5927      1.00000
     20    -105.3390      1.00000
     21    -104.9795      1.00000
     22    -104.8493      1.00000
     23    -104.7495      1.00000
     24     -95.5841      1.00000
     25     -95.5606      1.00000
     26     -95.5401      1.00000
     27     -95.0457      1.00000
     28     -95.0332      1.00000
     29     -95.0009      1.00000
     30     -94.2537      1.00000
     31     -94.2370      1.00000
     32     -94.2063      1.00000
     33     -92.8591      1.00000
     34     -92.8006      1.00000
     35     -92.7404      1.00000
     36     -92.5585      1.00000
     37     -92.4505      1.00000
     38     -92.4376      1.00000
     39     -92.1684      1.00000
     40     -92.0661      1.00000
     41     -92.0571      1.00000
     42     -90.9063      1.00000
     43     -90.8952      1.00000
     44     -90.8886      1.00000
     45     -90.3480      1.00000
     46     -90.3423      1.00000
     47     -90.3328      1.00000
     48     -69.8737      1.00000
     49     -69.8180      1.00000
     50     -69.8022      1.00000
     51     -67.1737      1.00000
     52     -67.1359      1.00000
     53     -67.1217      1.00000
     54     -66.7654      1.00000
     55     -66.7229      1.00000
     56     -66.7136      1.00000
     57     -66.3358      1.00000
     58     -66.3051      1.00000
     59     -66.2858      1.00000
     60     -66.2429      1.00000
     61     -66.2079      1.00000
     62     -66.1491      1.00000
     63     -66.1205      1.00000
     64     -66.0981      1.00000
     65     -66.0632      1.00000
     66     -66.0192      1.00000
     67     -65.9735      1.00000
     68     -65.9194      1.00000
     69     -65.8816      1.00000
     70     -65.8542      1.00000
     71     -65.8329      1.00000
     72     -65.8245      1.00000
     73     -65.8203      1.00000
     74     -65.8135      1.00000
     75     -65.7971      1.00000
     76     -65.7879      1.00000
     77     -65.7316      1.00000
     78     -65.3384      1.00000
     79     -65.3194      1.00000
     80     -65.3056      1.00000
     81     -65.1191      1.00000
     82     -65.0798      1.00000
     83     -64.9993      1.00000
     84     -64.7519      1.00000
     85     -64.7186      1.00000
     86     -64.6528      1.00000
     87     -64.6143      1.00000
     88     -64.5785      1.00000
     89     -64.5384      1.00000
     90     -64.5269      1.00000
     91     -64.4802      1.00000
     92     -64.4248      1.00000
     93     -26.3800      1.00000
     94     -25.8529      1.00000
     95     -25.7971      1.00000
     96     -25.3495      1.00000
     97     -25.1581      1.00000
     98     -24.9575      1.00000
     99     -24.9410      1.00000
    100     -24.8180      1.00000
    101     -24.7762      1.00000
    102     -24.5935      1.00000
    103     -24.4790      1.00000
    104     -24.1033      1.00000
    105     -24.0272      1.00000
    106     -23.8871      1.00000
    107     -23.8185      1.00000
    108     -23.7223      1.00000
    109     -23.5408      1.00000
    110     -23.4141      1.00000
    111     -23.3765      1.00000
    112     -23.2544      1.00000
    113     -23.2347      1.00000
    114     -23.2252      1.00000
    115     -23.1753      1.00000
    116     -23.0433      1.00000
    117     -23.0305      1.00000
    118     -22.9730      1.00000
    119     -22.8571      1.00000
    120     -22.8171      1.00000
    121     -22.7145      1.00000
    122     -22.6057      1.00000
    123     -22.4090      1.00000
    124     -22.3956      1.00000
    125     -22.3229      1.00000
    126     -22.3084      1.00000
    127     -22.2803      1.00000
    128     -22.2550      1.00000
    129     -22.1731      1.00000
    130     -22.0858      1.00000
    131     -22.0743      1.00000
    132     -22.0359      1.00000
    133     -21.9355      1.00000
    134     -21.9118      1.00000
    135     -21.7767      1.00000
    136     -21.7750      1.00000
    137     -21.7620      1.00000
    138     -21.7273      1.00000
    139     -21.6172      1.00000
    140     -21.5492      1.00000
    141     -21.4628      1.00000
    142     -21.4134      1.00000
    143     -21.2289      1.00000
    144     -21.1950      1.00000
    145     -21.1565      1.00000
    146     -21.0764      1.00000
    147     -21.0182      1.00000
    148     -20.9603      1.00000
    149     -20.8170      1.00000
    150     -20.7366      1.00000
    151     -20.6897      1.00000
    152     -20.3523      1.00000
    153     -20.2956      1.00000
    154     -20.2045      1.00000
    155     -19.9769      1.00000
    156     -19.9213      1.00000
    157     -19.8122      1.00000
    158     -19.5585      1.00000
    159     -19.1842      1.00000
    160     -19.0744      1.00000
    161     -18.9626      1.00000
    162     -18.6846      1.00000
    163     -18.5488      1.00000
    164     -18.5019      1.00000
    165     -14.9324      1.00000
    166     -14.2400      1.00000
    167     -13.9066      1.00000
    168     -13.7321      1.00000
    169     -13.2500      1.00000
    170     -12.8351      1.00000
    171     -12.6663      1.00000
    172     -12.5206      1.00000
    173     -12.2310      1.00000
    174     -12.1453      1.00000
    175     -11.9307      1.00000
    176     -11.6259      1.00000
    177     -11.5672      1.00000
    178     -11.4774      1.00000
    179     -11.2624      1.00000
    180     -11.1787      1.00000
    181     -11.0735      1.00000
    182     -10.9796      1.00000
    183     -10.8292      1.00000
    184     -10.6920      1.00000
    185     -10.5671      1.00000
    186     -10.4903      1.00000
    187     -10.3343      1.00000
    188     -10.2953      1.00000
    189     -10.2257      1.00000
    190     -10.0658      1.00000
    191      -9.9655      1.00000
    192      -9.8682      1.00000
    193      -9.8213      1.00000
    194      -9.7250      1.00000
    195      -9.6381      1.00000
    196      -9.5697      1.00000
    197      -9.5326      1.00000
    198      -9.5124      1.00000
    199      -9.4289      1.00000
    200      -9.3409      1.00000
    201      -9.1554      1.00000
    202      -9.1016      1.00000
    203      -8.9697      1.00000
    204      -8.9510      1.00000
    205      -8.8675      1.00000
    206      -8.8213      1.00000
    207      -8.7866      1.00000
    208      -8.7788      1.00000
    209      -8.7343      1.00000
    210      -8.6907      1.00000
    211      -8.6095      1.00000
    212      -8.5129      1.00000
    213      -8.4321      1.00000
    214      -8.3743      1.00000
    215      -8.3295      1.00000
    216      -8.2619      1.00000
    217      -8.1141      1.00000
    218      -8.0758      1.00000
    219      -8.0626      1.00000
    220      -8.0271      1.00000
    221      -7.9292      1.00000
    222      -7.8874      1.00000
    223      -7.7946      1.00000
    224      -7.7659      1.00000
    225      -7.6886      1.00000
    226      -7.6442      1.00000
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    228      -7.5317      1.00000
    229      -7.4985      1.00000
    230      -7.4009      1.00000
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    234      -7.2156      1.00000
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    236      -7.1105      1.00000
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    238      -6.9911      1.00000
    239      -6.9801      1.00000
    240      -6.9262      1.00000
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    242      -6.8298      1.00000
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    244      -6.6569      1.00000
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    250      -6.3659      1.00000
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    255      -6.2496      1.00000
    256      -6.2021      1.00000
    257      -6.1865      1.00000
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    259      -6.1346      1.00000
    260      -6.1004      1.00000
    261      -6.0716      1.00000
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    263      -5.9604      1.00000
    264      -5.9253      1.00000
    265      -5.9030      1.00000
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    268      -5.8149      1.00000
    269      -5.8094      1.00000
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    404       5.6096      0.00000
    405       5.6859      0.00000
    406       5.7666      0.00000
    407       5.8289      0.00000
    408       5.8434      0.00000
    409       5.8815      0.00000
    410       5.9209      0.00000
    411       5.9856      0.00000
    412       6.0575      0.00000
    413       6.0788      0.00000
    414       6.1124      0.00000
    415       6.1768      0.00000
    416       6.2308      0.00000
    417       6.3063      0.00000
    418       6.3457      0.00000
    419       6.3959      0.00000
    420       6.4272      0.00000
    421       6.4948      0.00000
    422       6.5571      0.00000
    423       6.5930      0.00000
    424       6.6487      0.00000
    425       6.6600      0.00000
    426       6.7117      0.00000
    427       6.7864      0.00000
    428       6.8062      0.00000
    429       6.8390      0.00000
    430       6.8960      0.00000
    431       6.9047      0.00000
    432       6.9574      0.00000
    433       6.9713      0.00000
    434       6.9840      0.00000
    435       7.0327      0.00000
    436       7.0676      0.00000
    437       7.0975      0.00000
    438       7.1643      0.00000
    439       7.2110      0.00000
    440       7.2214      0.00000
    441       7.2513      0.00000
    442       7.2930      0.00000
    443       7.3210      0.00000
    444       7.3314      0.00000
    445       7.3651      0.00000
    446       7.3991      0.00000
    447       7.4473      0.00000
    448       7.4527      0.00000
    449       7.4719      0.00000
    450       7.5151      0.00000
    451       7.5555      0.00000
    452       7.5871      0.00000
    453       7.6005      0.00000
    454       7.6454      0.00000
    455       7.6710      0.00000
    456       7.6941      0.00000
    457       7.7065      0.00000
    458       7.7216      0.00000
    459       7.7708      0.00000
    460       7.7884      0.00000
    461       7.8296      0.00000
    462       7.8533      0.00000
    463       7.8978      0.00000
    464       7.9205      0.00000
    465       7.9574      0.00000
    466       7.9687      0.00000
    467       7.9990      0.00000
    468       8.0143      0.00000
    469       8.0290      0.00000
    470       8.0656      0.00000
    471       8.0947      0.00000
    472       8.1175      0.00000
    473       8.1521      0.00000
    474       8.1537      0.00000
    475       8.1988      0.00000
    476       8.2334      0.00000
    477       8.2691      0.00000
    478       8.3198      0.00000
    479       8.3442      0.00000
    480       8.3588      0.00000
    481       8.4093      0.00000
    482       8.4281      0.00000
    483       8.4408      0.00000
    484       8.4543      0.00000
    485       8.4820      0.00000
    486       8.5139      0.00000
    487       8.5556      0.00000
    488       8.6020      0.00000
    489       8.6327      0.00000
    490       8.6492      0.00000
    491       8.6895      0.00000
    492       8.7162      0.00000
    493       8.7440      0.00000
    494       8.7776      0.00000
    495       8.8140      0.00000
    496       8.8542      0.00000
    497       8.8733      0.00000
    498       8.9327      0.00000
    499       8.9684      0.00000
    500       8.9721      0.00000
    501       9.0400      0.00000
    502       9.0549      0.00000
    503       9.0685      0.00000
    504       9.1173      0.00000
    505       9.1666      0.00000
    506       9.2135      0.00000
    507       9.2606      0.00000
    508       9.2777      0.00000
    509       9.3086      0.00000
    510       9.3295      0.00000
    511       9.3445      0.00000
    512       9.4122      0.00000
    513       9.4457      0.00000
    514       9.4780      0.00000
    515       9.5177      0.00000
    516       9.5394      0.00000
    517       9.5687      0.00000
    518       9.6210      0.00000
    519       9.6695      0.00000
    520       9.7184      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.021  16.025 -16.354   0.016   0.036   0.018   0.014   0.031
 16.025   3.759  -6.467  -0.004  -0.004  -0.001  -0.004  -0.003
-16.354  -6.467  15.989  -0.006   0.005   0.005  -0.005   0.005
  0.016  -0.004  -0.006 -73.231   0.004   0.007 -63.856   0.005
  0.036  -0.004   0.005   0.004 -73.251  -0.007   0.005 -63.873
  0.018  -0.001   0.005   0.007  -0.007 -73.236   0.007  -0.006
  0.014  -0.004  -0.005 -63.856   0.005   0.007 -55.729   0.006
  0.031  -0.003   0.005   0.005 -63.873  -0.006   0.006 -55.744
  0.016  -0.001   0.005   0.007  -0.006 -63.861   0.007  -0.006
  0.015   0.003   0.001   8.579  -0.021  -0.008   5.025  -0.022
  0.013  -0.007   0.016  -0.021   8.570   0.007  -0.022   5.017
  0.004  -0.005   0.009  -0.008   0.007   8.583  -0.009   0.008
  0.008   0.005  -0.008   0.012   0.001   0.024   0.011   0.000
  0.004   0.010  -0.015   0.025   0.016   0.001   0.023   0.014
 -0.011   0.003  -0.003  -0.016   0.032  -0.004  -0.015   0.029
 -0.007  -0.004   0.006   0.001   0.014   0.028   0.000   0.012
 -0.003  -0.001   0.000  -0.020   0.001   0.009  -0.018   0.001
  0.000  -0.002  -0.006  -0.007  -0.000  -0.017  -0.006  -0.000
  0.012  -0.005  -0.018  -0.018  -0.015  -0.000  -0.014  -0.013
  0.012  -0.002  -0.005   0.010  -0.022   0.003   0.009  -0.018
  0.000   0.001   0.006  -0.000  -0.007  -0.018  -0.000  -0.006
  0.000   0.000   0.004   0.015  -0.000  -0.006   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.000   0.003   0.001   0.000
 -0.030  -0.014   0.009   0.006   0.005   0.000   0.003   0.005
 -0.011  -0.001   0.000  -0.000   0.006  -0.003   0.001   0.003
  0.009   0.006  -0.004   0.000   0.001   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000   0.000  -0.003   0.003   0.006  -0.002   0.003
 -0.002  -0.000   0.005  -0.000   0.008  -0.001  -0.000   0.007
  0.000   0.000   0.000  -0.005  -0.000   0.002  -0.004  -0.001
  0.001   0.000  -0.003  -0.001  -0.004   0.000  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.004  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.006  -0.009  -0.012   0.006  -0.008
  0.005   0.003   0.002   0.003  -0.017   0.003   0.002  -0.018
 -0.000  -0.000   0.000   0.010   0.005  -0.005   0.010   0.004
 -0.003  -0.002  -0.001   0.003   0.010   0.003   0.003   0.010
 -0.002  -0.001  -0.001   0.013   0.003   0.009   0.014   0.003
  0.002   0.001   0.001   0.012   0.001   0.004   0.012   0.001
 pseudopotential strength for first ion, spin component:           2
-80.076  16.022 -16.316   0.021   0.036   0.018   0.019   0.031
 16.022   3.728  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.316  -6.566  15.462   0.009   0.006   0.002   0.000   0.006
  0.021  -0.006   0.009 -73.182   0.027   0.021 -63.809   0.022
  0.036  -0.005   0.006   0.027 -73.197  -0.018   0.022 -63.822
  0.018  -0.002   0.002   0.021  -0.018 -73.185   0.018  -0.015
  0.019  -0.006   0.000 -63.809   0.022   0.018 -55.691   0.018
  0.031  -0.004   0.006   0.022 -63.822  -0.015   0.018 -55.703
  0.015  -0.001   0.004   0.018  -0.015 -63.812   0.015  -0.013
  0.031   0.005  -0.040   8.679   0.017   0.014   5.097   0.014
  0.015  -0.005   0.015   0.017   8.682  -0.010   0.014   5.101
  0.001  -0.005   0.020   0.014  -0.010   8.686   0.012  -0.008
  0.023  -0.006   0.011   0.010  -0.000   0.023   0.009  -0.000
  0.029  -0.007   0.018   0.027   0.022  -0.000   0.023   0.018
 -0.008  -0.000   0.003  -0.014   0.032  -0.005  -0.013   0.028
 -0.020   0.004  -0.008  -0.000   0.012   0.027  -0.000   0.011
 -0.002  -0.002   0.002  -0.024   0.000   0.011  -0.020   0.000
 -0.021   0.005  -0.004  -0.005   0.000  -0.018  -0.004   0.000
 -0.024   0.007  -0.012  -0.020  -0.023   0.000  -0.017  -0.022
  0.006   0.000  -0.002   0.009  -0.023   0.005   0.010  -0.019
  0.017  -0.004   0.004   0.000  -0.005  -0.018   0.000  -0.004
 -0.001   0.000   0.004   0.021   0.001  -0.009   0.021   0.001
  0.019  -0.002   0.003  -0.002  -0.001   0.015  -0.003  -0.001
  0.021  -0.006   0.006   0.010   0.026  -0.001   0.008   0.025
 -0.003   0.000  -0.002  -0.005   0.009  -0.003  -0.004   0.007
 -0.014   0.002  -0.003  -0.001  -0.004   0.006  -0.001  -0.005
  0.005   0.003  -0.003  -0.021  -0.002   0.004  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.001
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.000   0.000  -0.002   0.000   0.000
 -0.001  -0.002   0.001   0.004  -0.001  -0.009   0.004  -0.001
 -0.000  -0.000   0.000   0.007  -0.004  -0.008   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.007   0.003   0.007  -0.006
 -0.000   0.000   0.000   0.007   0.005  -0.007   0.006   0.005
 -0.003  -0.003   0.001   0.003   0.005   0.004   0.003   0.004
 -0.001  -0.002   0.000   0.007   0.001   0.006   0.006   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.038  -0.001  -0.143   0.019   0.048   0.153  -0.021  -0.052  -0.004   0.001   0.001  -0.023  -0.049   0.001   0.022
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.143   0.000   1.997   0.015  -0.011  -0.020  -0.016   0.012   0.001   0.000  -0.000   0.039   0.025  -0.023   0.001
  0.000   0.019   0.000   0.015   2.018   0.000  -0.016  -0.044  -0.001   0.000   0.002   0.000   0.001  -0.062   0.043   0.052
 -0.000   0.048  -0.000  -0.011   0.000   1.978   0.012  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.000   0.005   0.044
 -0.001   0.153  -0.000  -0.020  -0.016   0.012   0.050   0.017  -0.014  -0.001  -0.000   0.000  -0.042  -0.027   0.025  -0.001
 -0.000  -0.021  -0.000  -0.016  -0.044  -0.001   0.017   0.077   0.002  -0.000  -0.002  -0.000  -0.001   0.067  -0.047  -0.056
  0.000  -0.052  -0.000   0.012  -0.001   0.001  -0.014   0.002   0.029   0.000  -0.000  -0.001   0.003  -0.000  -0.006  -0.048
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.023  -0.000   0.039   0.001  -0.003  -0.042  -0.001   0.003   0.001   0.000   0.000   2.001  -0.002   0.000   0.000
 -0.000  -0.049  -0.000   0.025  -0.062   0.000  -0.027   0.067  -0.000   0.001  -0.001   0.000  -0.002   2.000   0.005   0.007
  0.000   0.001  -0.000  -0.023   0.043   0.005   0.025  -0.047  -0.006  -0.001   0.001   0.000   0.000   0.005   1.998  -0.006
  0.000   0.022  -0.000   0.001   0.052   0.044  -0.001  -0.056  -0.048   0.000   0.001   0.001   0.000   0.007  -0.006   1.999
  0.000   0.015  -0.000   0.025   0.010   0.010  -0.027  -0.011  -0.011   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.001  -0.005  -0.002  -0.002
  0.000   0.001   0.000   0.002   0.004  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.002
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.000   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   0.000
 -0.000  -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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.997   0.001   0.144   0.014  -0.036  -0.156  -0.015   0.039   0.004   0.000  -0.001  -0.036  -0.063  -0.011   0.026
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.144  -0.000  -0.018   0.000   0.009   0.023   0.002  -0.008  -0.000   0.000   0.000  -0.010   0.009  -0.005  -0.002
  0.000   0.014  -0.000   0.000  -0.002  -0.001   0.002   0.007   0.000   0.000   0.001  -0.000  -0.002   0.036   0.005  -0.010
  0.000  -0.036  -0.000   0.009  -0.001   0.003  -0.008   0.000   0.001   0.000  -0.000   0.001   0.017  -0.003  -0.002  -0.000
  0.000  -0.156   0.000   0.023   0.002  -0.008  -0.029  -0.004   0.008   0.001   0.000  -0.000   0.011  -0.010   0.005   0.003
 -0.000  -0.015   0.000   0.002   0.007   0.000  -0.004  -0.012   0.001   0.000   0.000  -0.000   0.002  -0.040  -0.005   0.011
 -0.000   0.039  -0.000  -0.008   0.000   0.001   0.008   0.001  -0.006  -0.000  -0.000   0.000  -0.019   0.004   0.003   0.000
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -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  -0.001   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  -0.036   0.000  -0.010  -0.002   0.017   0.011   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.063   0.000   0.009   0.036  -0.003  -0.010  -0.040   0.004   0.000   0.001  -0.000  -0.002   0.005  -0.001   0.000
 -0.000  -0.011   0.000  -0.005   0.005  -0.002   0.005  -0.005   0.003  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.026  -0.000  -0.002  -0.010  -0.000   0.003   0.011   0.000  -0.000  -0.000   0.000   0.001   0.000   0.001   0.006
 -0.000  -0.002   0.000  -0.031  -0.003   0.003   0.034   0.003  -0.003  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.002  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.001   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.002
 -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  -0.002   0.000
 -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.000   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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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      0.0047: real time      0.0048
    FORNL :  cpu time      0.2719: real time      0.2725
    STRESS:  cpu time      3.0235: real time      3.0306
    FORCOR:  cpu time      0.5040: real time      0.5052
    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   993.94277   993.94277   993.94277
  Ewald     199.61901 -2493.67782 -3442.81293 -1681.47224  -393.20316 -3033.92060
  Hartree 23063.37774 20869.41363 19952.68511 -1582.90212  -345.67383 -2899.68043
  E(xc)   -4580.40874 -4580.38824 -4579.27383    -0.00409     0.19936    -0.27101
  Local  -38641.27670-33760.71028-31894.67355  3264.77499   738.16068  5931.80238
  n-local   440.67566   425.80547   412.31769     0.00750    -2.28103     2.12023
  augment  3754.68840  3755.29233  3756.67324     0.32091     0.18664    -0.50806
  Kinetic 14771.96897 14793.54094 14801.17507    -1.77441     1.99125    -2.71676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.58711     3.21881     0.03357    -1.04948    -0.62010    -3.17424
  in kB       1.79984     2.23931     0.02335    -0.73012    -0.43140    -2.20831
  external pressure =        1.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2302.99
      direct lattice vectors                 reciprocal lattice vectors
    13.847648261  0.129043503  0.079971820     0.071823800  0.041948221 -0.000048278
    -6.808924365 11.658093327 -0.135542435    -0.000799474  0.085319246  0.000762082
     0.083107963 -0.125966608 14.189833904    -0.000412425  0.000578562  0.070480540

  length of vectors
    13.848480424 13.501517055 14.190636375     0.083176402  0.085326395  0.070484121


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.263E+03 -.829E+03   0.629E+03 -.258E+03 0.831E+03   0.104E+01 -.556E+01 -.105E+01
   0.235E+03 -.691E+02 0.265E+03   -.235E+03 0.728E+02 -.258E+03   -.625E+00 -.437E+01 -.694E+01
   -.216E+02 -.293E+03 -.248E+03   0.235E+02 0.301E+03 0.255E+03   -.188E+01 -.842E+01 -.787E+01
   -.138E+03 -.283E+03 0.217E+03   0.137E+03 0.286E+03 -.217E+03   0.103E+01 -.248E+01 -.506E+00
   0.250E+03 0.166E+03 0.943E+02   -.248E+03 -.168E+03 -.985E+02   -.157E+01 0.237E+01 0.333E+01
   -.436E+02 -.244E+03 -.252E+03   0.421E+02 0.243E+03 0.253E+03   0.187E+01 0.421E+00 -.688E+00
   0.338E+03 0.772E+02 -.229E+03   -.329E+03 -.861E+02 0.227E+03   -.898E+01 0.919E+01 0.231E+01
   -.172E+02 0.324E+03 0.288E+03   0.823E+01 -.318E+03 -.279E+03   0.958E+01 -.628E+01 -.920E+01
   -.291E+02 0.355E+03 0.224E+03   0.283E+02 -.355E+03 -.223E+03   -.121E+00 -.578E+00 -.172E+01
   -.197E+03 -.138E+03 0.987E+02   0.197E+03 0.130E+03 -.999E+02   0.156E+00 0.802E+01 0.116E+01
   0.282E+01 0.262E+03 0.252E+03   0.598E+01 -.265E+03 -.247E+03   -.809E+01 0.352E+01 -.577E+01
   -.261E+03 0.636E+02 -.316E+03   0.260E+03 -.669E+02 0.309E+03   0.787E+00 0.337E+01 0.740E+01
   0.633E+01 -.271E+03 -.194E+03   -.104E+02 0.267E+03 0.196E+03   0.345E+01 0.356E+01 -.211E+01
   -.153E+02 0.222E+03 0.224E+03   0.101E+02 -.221E+03 -.224E+03   0.501E+01 -.915E+00 0.439E+00
   -.202E+03 -.232E+03 0.161E+03   0.201E+03 0.228E+03 -.164E+03   0.689E+00 0.396E+01 0.299E+01
   0.235E+02 0.289E+03 0.243E+03   -.207E+02 -.293E+03 -.245E+03   -.319E+01 0.375E+01 0.223E+01
   -.980E+02 0.261E+02 -.234E+03   0.956E+02 -.272E+02 0.239E+03   0.243E+01 0.951E+00 -.538E+01
   -.320E+03 0.147E+03 -.186E+03   0.319E+03 -.149E+03 0.180E+03   0.380E+00 0.158E+01 0.587E+01
   0.261E+03 -.207E+02 0.273E+03   -.262E+03 0.241E+02 -.262E+03   0.131E+01 -.321E+01 -.107E+02
   0.242E+03 -.735E+02 0.112E+03   -.241E+03 0.792E+02 -.118E+03   -.116E+01 -.529E+01 0.596E+01
   -.527E+02 -.305E+03 -.183E+03   0.415E+02 0.304E+03 0.185E+03   0.115E+02 0.907E+00 -.279E+01
   0.156E+03 0.198E+03 -.141E+03   -.159E+03 -.190E+03 0.145E+03   0.292E+01 -.777E+01 -.388E+01
   -.213E+02 -.293E+03 -.216E+03   0.253E+02 0.291E+03 0.212E+03   -.382E+01 0.997E+00 0.381E+01
   0.123E+03 0.350E+02 -.622E+02   -.124E+03 -.296E+02 0.617E+02   0.396E-02 -.579E+01 0.110E+01
   0.734E+02 0.108E+03 -.525E+02   -.701E+02 -.113E+03 0.494E+02   -.223E+01 0.405E+01 0.482E+01
   -.746E+02 -.169E+03 -.459E+02   0.793E+02 0.170E+03 0.420E+02   -.406E+01 -.137E+01 0.459E+01
   0.917E+02 -.894E+02 0.119E+03   -.919E+02 0.893E+02 -.116E+03   -.395E+00 -.457E+00 -.292E+01
   0.907E+02 -.801E+02 0.116E+03   -.903E+02 0.805E+02 -.121E+03   -.101E+01 -.178E+01 0.465E+01
   -.643E+02 0.283E+02 -.116E+03   0.662E+02 -.264E+02 0.121E+03   -.150E+01 0.569E+00 -.534E+01
   -.114E+03 0.864E+02 -.912E+02   0.113E+03 -.858E+02 0.896E+02   0.179E+00 -.222E+00 0.172E+01
   -.665E+02 0.896E+02 -.124E+03   0.663E+02 -.908E+02 0.123E+03   0.488E+00 0.206E+01 0.824E+00
   0.132E+03 0.102E+03 0.108E+03   -.136E+03 -.102E+03 -.106E+03   0.412E+01 0.150E+01 -.238E+01
   -.104E+03 -.528E+02 0.965E+02   0.101E+03 0.570E+02 -.950E+02   0.494E+01 -.447E+01 -.110E+01
   -.988E+02 -.382E+02 0.462E+02   0.104E+03 0.353E+02 -.453E+02   -.631E+01 0.435E+01 0.652E+00
   -.122E+03 -.582E+02 0.622E+02   0.123E+03 0.597E+02 -.634E+02   -.649E+00 -.133E+01 0.181E+01
   0.667E+02 -.680E+02 0.108E+03   -.661E+02 0.627E+02 -.113E+03   -.782E-01 0.549E+01 0.532E+01
   0.983E+02 0.620E+02 -.524E+02   -.971E+02 -.625E+02 0.565E+02   -.397E-01 0.105E+00 -.533E+01
   -.982E+02 0.210E+03 -.166E+03   0.133E+03 -.213E+03 0.169E+03   -.352E+02 0.314E+01 -.325E+01
   -.199E+03 0.231E+03 -.973E+02   0.215E+03 -.248E+03 0.938E+02   -.170E+02 0.170E+02 0.347E+01
   0.973E+02 -.147E+03 -.279E+03   -.786E+02 0.157E+03 0.302E+03   -.186E+02 -.104E+02 -.233E+02
   -.902E+02 -.152E+03 0.338E+03   0.112E+03 0.147E+03 -.360E+03   -.213E+02 0.573E+01 0.226E+02
   0.259E+03 0.268E+02 0.352E+03   -.265E+03 -.140E+02 -.378E+03   0.531E+01 -.140E+02 0.265E+02
   -.106E+02 -.889E+02 -.260E+03   0.346E+02 0.101E+03 0.282E+03   -.249E+02 -.117E+02 -.221E+02
   -.104E+03 -.118E+03 0.258E+03   0.135E+03 0.100E+03 -.266E+03   -.305E+02 0.179E+02 0.837E+01
   -.935E+02 -.217E+03 -.240E+03   0.106E+03 0.234E+03 0.246E+03   -.127E+02 -.172E+02 -.545E+01
   0.189E+03 -.209E+03 0.116E+03   -.208E+03 0.226E+03 -.114E+03   0.188E+02 -.168E+02 -.163E+01
   0.166E+03 -.219E+03 0.111E+03   -.180E+03 0.239E+03 -.108E+03   0.143E+02 -.193E+02 -.296E+01
   -.194E+03 -.148E+03 -.570E+02   0.199E+03 0.135E+03 0.675E+02   -.556E+01 0.130E+02 -.107E+02
   -.603E+02 -.142E+03 0.317E+03   0.810E+02 0.129E+03 -.339E+03   -.214E+02 0.141E+02 0.228E+02
   0.797E+02 0.104E+03 -.317E+03   -.100E+03 -.896E+02 0.340E+03   0.214E+02 -.159E+02 -.233E+02
   -.247E+02 0.145E+03 0.283E+03   -.224E+01 -.159E+03 -.300E+03   0.258E+02 0.134E+02 0.167E+02
   0.468E+02 0.138E+03 -.324E+03   -.679E+02 -.131E+03 0.349E+03   0.213E+02 -.677E+01 -.250E+02
   -.167E+03 0.152E+03 0.250E+03   0.162E+03 -.167E+03 -.267E+03   0.582E+01 0.149E+02 0.173E+02
   0.101E+03 0.135E+03 -.318E+03   -.121E+03 -.125E+03 0.337E+03   0.208E+02 -.107E+02 -.191E+02
   -.718E+02 0.162E+03 0.287E+03   0.536E+02 -.178E+03 -.311E+03   0.180E+02 0.158E+02 0.232E+02
   -.664E+01 -.248E+03 -.438E+02   -.393E+01 0.257E+03 0.495E+02   0.104E+02 -.867E+01 -.558E+01
   -.730E+02 -.171E+03 -.152E+03   0.703E+02 0.177E+03 0.162E+03   0.262E+01 -.569E+01 -.992E+01
   0.385E+03 -.538E+02 0.222E+03   -.413E+03 0.400E+02 -.232E+03   0.286E+02 0.144E+02 0.926E+01
   -.127E+03 0.369E+03 0.547E+00   0.152E+03 -.385E+03 0.122E+02   -.250E+02 0.170E+02 -.127E+02
   -.383E+03 -.302E+03 0.180E+02   0.394E+03 0.325E+03 -.245E+01   -.103E+02 -.240E+02 -.161E+02
   0.341E+03 0.803E+02 0.130E+03   -.366E+03 -.104E+03 -.126E+03   0.258E+02 0.242E+02 -.441E+01
   -.194E+03 0.200E+03 0.133E+03   0.231E+03 -.204E+03 -.138E+03   -.382E+02 0.413E+01 0.440E+01
   0.449E+03 0.112E+02 -.188E+03   -.472E+03 -.126E+02 0.201E+03   0.226E+02 0.952E+00 -.129E+02
   -.255E+02 0.399E+03 -.134E+03   0.433E+02 -.417E+03 0.158E+03   -.176E+02 0.177E+02 -.239E+02
   0.819E+02 -.377E+03 0.516E+02   -.105E+03 0.392E+03 -.674E+02   0.231E+02 -.151E+02 0.160E+02
   -.292E+03 0.825E+02 -.730E+02   0.317E+03 -.693E+02 0.594E+02   -.252E+02 -.130E+02 0.136E+02
   0.159E+03 -.359E+03 -.389E+02   -.191E+03 0.374E+03 0.316E+02   0.327E+02 -.148E+02 0.794E+01
   0.455E+02 -.332E+03 0.113E+03   -.696E+02 0.345E+03 -.136E+03   0.236E+02 -.134E+02 0.231E+02
   -.301E+03 -.104E+03 -.237E+03   0.319E+03 0.136E+03 0.244E+03   -.180E+02 -.328E+02 -.772E+01
   -.377E+03 0.333E+02 -.338E+02   0.405E+03 -.146E+02 0.237E+02   -.277E+02 -.188E+02 0.102E+02
   0.417E+03 0.287E+03 0.961E+01   -.422E+03 -.316E+03 -.133E+02   0.498E+01 0.293E+02 0.344E+01
   0.534E+02 0.213E+03 0.110E+03   -.522E+02 -.219E+03 -.119E+03   -.119E+01 0.526E+01 0.861E+01
   0.645E+02 0.150E+03 0.152E+03   -.864E+02 -.139E+03 -.150E+03   0.206E+02 -.105E+02 -.130E+01
   -.987E+02 -.238E+03 -.396E+03   0.109E+03 0.245E+03 0.415E+03   -.102E+02 -.785E+01 -.191E+02
   -.824E+02 -.305E+03 -.396E+03   0.854E+02 0.319E+03 0.416E+03   -.331E+01 -.141E+02 -.197E+02
   0.181E+03 0.150E+03 -.305E+03   -.208E+03 -.133E+03 0.329E+03   0.272E+02 -.166E+02 -.238E+02
   0.230E+02 0.177E+03 0.344E+03   -.480E+02 -.184E+03 -.369E+03   0.255E+02 0.686E+01 0.250E+02
   -.334E+02 -.245E+03 0.400E+03   0.402E+02 0.244E+03 -.430E+03   -.708E+01 0.890E+00 0.308E+02
   0.442E+01 0.299E+03 -.214E+03   -.833E+01 -.297E+03 0.244E+03   0.376E+01 -.119E+01 -.296E+02
   0.497E+02 0.318E+03 0.363E+03   -.527E+02 -.332E+03 -.381E+03   0.298E+01 0.139E+02 0.179E+02
   0.276E+03 -.134E+01 -.291E+03   -.284E+03 -.220E+02 0.315E+03   0.762E+01 0.233E+02 -.238E+02
   -.114E+03 -.803E+02 0.283E+03   0.134E+03 0.552E+02 -.303E+03   -.193E+02 0.239E+02 0.201E+02
   -.198E+03 -.186E+03 0.327E+03   0.222E+03 0.177E+03 -.354E+03   -.246E+02 0.881E+01 0.269E+02
   -.165E+02 -.192E+03 -.322E+03   0.401E+02 0.194E+03 0.350E+03   -.248E+02 -.214E+01 -.284E+02
   0.914E+02 0.309E+03 0.443E+03   -.993E+02 -.323E+03 -.467E+03   0.795E+01 0.139E+02 0.238E+02
   0.226E+03 -.384E+02 0.299E+03   -.224E+03 0.634E+02 -.313E+03   -.222E+01 -.247E+02 0.142E+02
   -.134E+03 -.652E+01 -.380E+03   0.132E+03 -.163E+02 0.405E+03   0.209E+01 0.219E+02 -.244E+02
   0.208E+03 -.427E+02 0.235E+03   -.203E+03 0.692E+02 -.243E+03   -.491E+01 -.263E+02 0.720E+01
   0.186E+03 0.825E+02 0.327E+03   -.183E+03 -.708E+02 -.344E+03   -.263E+01 -.112E+02 0.179E+02
   -.163E+03 0.242E+02 -.328E+03   0.153E+03 -.487E+02 0.342E+03   0.986E+01 0.241E+02 -.144E+02
   -.271E+03 0.692E+02 -.252E+03   0.271E+03 -.944E+02 0.263E+03   0.695E+00 0.250E+02 -.117E+02
   0.199E+03 -.399E+03 -.239E+02   -.210E+03 0.420E+03 0.284E+02   0.102E+02 -.209E+02 -.409E+01
   0.153E+03 -.394E+03 0.581E+02   -.158E+03 0.416E+03 -.610E+02   0.518E+01 -.224E+02 0.280E+01
   0.104E+03 0.217E+03 -.336E+02   -.103E+03 -.226E+03 0.105E+02   -.109E+01 0.868E+01 0.227E+02
   -.116E+03 -.567E+02 -.196E+03   0.112E+03 0.560E+02 0.191E+03   0.427E+01 0.578E+00 0.466E+01
   0.992E+02 0.180E+03 -.305E+02   -.103E+03 -.178E+03 0.248E+01   0.326E+01 -.264E+01 0.266E+02
   0.345E+03 0.326E+03 0.554E+02   -.363E+03 -.339E+03 -.655E+02   0.185E+02 0.132E+02 0.111E+02
   -.334E+03 -.581E+02 -.760E+02   0.356E+03 0.695E+02 0.544E+02   -.221E+02 -.115E+02 0.223E+02
   -.351E+03 -.824E+02 -.372E+02   0.367E+03 0.956E+02 0.133E+02   -.167E+02 -.133E+02 0.239E+02
   0.621E+02 -.332E+03 -.570E+02   -.658E+02 0.352E+03 0.311E+02   0.372E+01 -.210E+02 0.263E+02
   0.314E+03 0.709E+02 0.564E+02   -.330E+03 -.839E+02 -.310E+02   0.170E+02 0.131E+02 -.255E+02
   0.516E+02 0.182E+03 0.465E+02   -.476E+02 -.188E+03 -.204E+02   -.398E+01 0.618E+01 -.262E+02
   0.320E+03 0.712E+02 0.205E+03   -.337E+03 -.835E+02 -.201E+03   0.171E+02 0.124E+02 -.380E+01
   0.324E+03 -.197E+02 0.317E+02   -.356E+03 0.201E+02 -.346E+02   0.321E+02 -.409E+00 0.328E+01
   -.261E+03 0.479E+03 -.112E+03   0.272E+03 -.504E+03 0.121E+03   -.105E+02 0.241E+02 -.827E+01
   -.175E+03 0.474E+03 -.424E+02   0.182E+03 -.498E+03 0.485E+02   -.692E+01 0.240E+02 -.634E+01
   -.196E+03 -.205E+03 0.941E+02   0.209E+03 0.209E+03 -.702E+02   -.136E+02 -.333E+01 -.246E+02
   -.173E+03 -.267E+03 0.459E+02   0.179E+03 0.283E+03 -.242E+02   -.597E+01 -.167E+02 -.230E+02
   -.675E+02 -.157E+03 0.682E+02   0.633E+02 0.152E+03 -.492E+02   0.415E+01 0.514E+01 -.196E+02
 -----------------------------------------------------------------------------------------------
   -.254E+02 -.262E+01 0.172E+02   0.625E-12 -.995E-12 -.234E-12   0.258E+02 0.261E+01 -.177E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70904      3.74400      9.32631         0.125055     -0.059138      0.176575
     -1.27977      2.57986     12.53650        -0.474583     -0.700879      0.074923
     12.24686      2.85589      1.49228        -0.002510     -0.279214     -0.601389
      3.12524      7.67513      7.84738        -0.475078      0.495243      0.029177
      3.99060      3.84187      6.26342         0.269898      0.407612     -0.866317
     -1.24229     10.36699     10.94166         0.397623      0.033281     -0.104090
      5.16278      9.16153      1.40237        -0.027306      0.314157     -0.515145
      8.32462      1.39060      3.09424         0.629721     -0.091114      0.131311
      8.67748      8.85322     12.81764        -0.860278      0.113411     -0.424338
     -3.70243     11.34116     12.81162        -0.344729     -0.006251      0.013383
      5.58720      8.79966     12.57862         0.713656      0.155830     -0.717468
      8.34225      9.14353      1.54180        -0.052283      0.085416      0.125806
      1.51386      2.73854      1.63515        -0.619399     -0.339406     -0.046160
     -1.39006      5.13272      7.69853        -0.158900     -0.033296      0.021982
      9.80870      4.08870      3.23749        -0.101451     -0.057610      0.125507
      5.38261      1.29102      3.03891        -0.416491     -0.368250      0.232026
      1.73940      5.04605     10.99635         0.065264     -0.115493     -0.163792
      8.64717      1.14441      6.11358         0.033481      0.009640      0.029066
     -1.38402     10.47418      7.88054         0.102455      0.107633      0.132286
      5.35052      6.77183      3.23067        -0.142323      0.446669     -0.123898
      1.77998     10.45102     10.94291         0.268480      0.131668      0.081160
     -2.73566      7.74430     10.84465         0.264821      0.031111     -0.208821
      8.56843      6.44689      6.42886         0.171063     -0.013653      0.014685
     -1.32937      5.04535     10.91696        -0.714052     -0.074888      0.483726
      5.58380      1.34999      6.27768         1.089746     -1.240214      1.508057
      5.51615      6.59002      6.40786         0.753066      0.585420      0.416747
     -2.93885      7.73382      7.70693        -0.659874     -0.563507      0.085250
      3.81760      3.97251      3.15145        -0.588935     -1.274351     -0.451570
      3.20789      7.71155     11.00206         0.476715      2.443896      0.490298
     10.18045      3.89999      6.33700        -0.084241      0.358400     -0.049022
      2.97718      0.02905      1.82707         0.295376      0.802400     -0.611645
      1.68641      5.02565      7.72783        -0.666921      1.580584      0.500370
      1.72491     10.30457      7.72674         1.622251     -0.128597      0.498789
      1.80061      2.47267     12.62884        -0.755004      1.277936      1.533351
      8.34176      6.65177      3.21528         0.612445      0.217331      0.498107
     11.02583     -0.00023     12.51293         0.491301     -0.046698      0.261709
     10.71345      0.28320      1.33385         1.186566     -0.480652     -0.933750
     11.95912      1.17251      1.43035        -0.116478     -0.007142      0.023776
     -1.33085      8.74884     10.76128        -0.121386     -0.119574     -0.010179
      0.08298      5.24757     11.44729         0.206275      0.047797      0.113018
     -1.91033      6.69725      7.18758         0.113390     -0.012193     -0.050577
      2.25020      6.43623      7.27464        -0.427302     -1.049505      0.015757
      7.03687      1.56183      6.73178        -0.820762      0.023707     -0.152203
      5.20349     10.54730     12.24817        -0.063831      0.040570     -0.010327
      6.66914      9.62082      1.59976         0.008065     -0.039651      0.017450
     -5.09611     10.34786     12.85194         0.196098      0.105028      0.035963
      8.49646      2.96556      3.25711         0.066146      0.166413     -0.023000
      4.91998      5.15728      6.52521        -0.267077     -0.453067     -0.047316
      4.74189      2.87542      2.61331        -0.574808      0.995198      0.187642
      2.33592      8.88199     11.49255         0.738425     -1.258484     -0.306772
      0.29607     10.05600      7.39810        -1.203947     -0.130842     -0.197737
      9.16779      4.89178      6.95290         0.103733     -0.147626     -0.012942
      0.27424      2.26398     12.25582         0.329124     -0.034381     -0.111122
      2.03405      1.19633      2.19439         0.120357     -0.216623      0.020091
      6.93396      6.34750      2.69897        -0.215551     -0.131440     -0.175633
     11.08189      3.51064      2.27514        -0.199285      0.117009      0.107055
     -2.33231     10.90505     11.95337        -0.025791      0.038552      0.012480
     -1.83524      3.65207     11.47096         0.065732      0.572817     -0.387421
     11.50613      3.99239      7.09916         0.135605      0.044385      0.078494
      4.63351      7.49941      7.33521         0.903730     -0.398959     -0.489639
      4.97237      0.09468      6.88202         0.176499      0.680624     -0.338670
      4.67020      7.91836     11.33063        -0.733013     -0.260875     -0.232502
      4.64219      8.13848      2.50558         0.008199     -0.406619      0.251258
      4.18701      0.07482      2.76501         0.250795      0.123932      0.113295
     -4.24722      7.58391      6.89962         0.337022      0.137803      0.157169
      2.30948      3.62674     11.77327         0.063490      0.152451     -0.142758
      2.42466      3.92504      2.52465         1.071587      0.384543      0.539817
      3.02754     11.59896     11.48387        -0.557772     -0.114076     -0.388511
      8.72667      8.08391      2.91642        -0.107998     -0.188120     -0.020228
      2.35251     11.45940      6.98073        -0.082411     -0.108890      0.088973
      2.57983      3.99051      7.04922         0.150164     -0.634652     -0.206029
     -4.07786      8.18480     11.71791         0.067562     -0.005212      0.025429
      9.51689      0.86211      1.97342        -1.274814      0.603291      0.778856
     -0.15685      2.93160      1.97299         0.496928      0.045516      0.132029
      0.23933     10.79003     11.46614        -0.355446      0.040977      0.027671
     -2.26661      6.10517     11.40510         0.220439     -0.220551     -0.064016
      0.29128      4.90478      7.18990         0.368391     -0.115218     -0.033244
      2.52685      9.01601      7.20496        -0.169771      0.245616      0.186747
      4.75474      2.56712      6.85517        -0.174893      0.131938      0.327928
      7.20286      8.45912     12.24616        -0.022804      0.112964      0.209133
      4.19807     10.55747      1.70822         0.018969     -0.058267      0.013947
      2.53322      1.25619     12.28100         0.704027     -1.228220     -0.311201
      9.33206      5.65344      2.63214        -0.121015      0.072710     -0.031783
      6.90540      6.59505      7.02104        -1.128506      0.023926     -0.271836
      6.93779      0.98742      2.44441        -0.010028     -0.125529     -0.193499
     -2.39199      9.11839      7.46371         0.173876      0.388247     -0.076356
      2.68727      6.40176     11.49200        -0.405256     -0.988047      0.306440
      4.38567      5.34510      3.04745         0.083104      0.224830     -0.055866
     11.73145      1.33959     12.25378         0.310445      0.486579      0.047609
     -4.53834     10.39548      1.90934        -0.284416     -0.546165      0.043094
      9.67007      2.48450      6.50246        -0.059564     -0.217031      0.008400
     -1.59184      3.03099     14.01349         0.016535      0.047689      0.349180
     -1.44441     11.04235      9.46721        -0.000746     -0.023275     -0.098947
     -1.30650      4.90054      9.41507         0.059842     -0.013918     -0.427609
      3.08280      7.67257      9.43328        -0.043193     -0.108379     -0.020931
      5.45757      1.41683      4.81032        -0.159538      0.084051     -1.443791
      4.86382      8.58452     14.09641        -0.155179     -0.011200      0.889934
      3.48496      0.24952      0.39413        -0.121801     -0.045465      0.603089
     10.42787      4.26694      4.88239         0.001514     -0.018346     -0.001105
      5.39122      7.06750      4.99123         0.005570     -0.071636      0.410099
     -3.23624      7.42561      9.16093         0.057592      0.059473     -0.059450
      1.79212      4.90576      9.22528         0.027721     -0.056727     -0.030910
      3.60428      3.68166      4.70333         0.079879      0.039981      0.500023
     10.41295      0.08128     13.97730        -0.025681     -0.030699      0.360911
      8.78864      8.36111      0.10051         0.119372     -0.170824      0.269275
      8.64621      0.64327      4.48076        -0.038995      0.023191     -0.186474
      2.02812     10.40221      9.21108        -0.137807      0.005580     -0.581309
      1.86018      2.87506     14.11774        -0.001429     -0.231328     -1.225367
      8.31930      6.45535      4.74676        -0.072529      0.006942     -0.481656
 -----------------------------------------------------------------------------------
    total drift:                                0.355639     -0.016085     -0.498332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.63450971 eV

  energy  without entropy=    -1004.63450971  energy(sigma->0) =    -1004.63450971
 
 d Force =-0.2468255E+00[-0.522E+00, 0.285E-01]  d Energy =-0.3132736E+00 0.664E-01
 d Force = 0.3346026E+02[ 0.320E+02, 0.350E+02]  d Ewald  = 0.3364553E+02-0.185E+00


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


    POTLOK:  cpu time      2.3661: real time      2.3718


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


 stress matrix after NEB project (eV)
      2.58711     -1.05155     -3.17424
     -1.04948      3.21881     -0.62120
     -3.17408     -0.62010      0.03357
  FORCES: max atom, RMS     2.537770    0.794312
  FORCE total and by dimension    8.292863    2.443896
  Stress total and by dimension    6.339021    3.218813


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


    WAVPRE:  cpu time      0.0212: real time      0.0214
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46712.09 KBytes
  max/ min on nodes  :       1816.80       1027.12

    ORTHCH:  cpu time      0.1752: real time      0.1756
    POTLOK:  cpu time      2.2933: real time      2.2987
    EDDIAG:  cpu time      0.5554: real time      0.5568
     LOOP+:  cpu time   1127.6944: real time   1130.7449


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




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


    TRIAL :  cpu time      2.9694: real time      2.9764
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9773: real time      2.9843

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.2092520E-01  (-0.4835579E+01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2319101 magnetization       0.0695740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63889.12045433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44302324
  PAW double counting   =     84629.94101412   -92063.51329291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.52438455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.65542961 eV

  energy without entropy =    -1004.65542961  energy(sigma->0) =    -1004.65542961


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




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


    TRIAL :  cpu time      3.4250: real time      3.4331
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4264: real time      3.4346

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.3132159E+00  (-0.3132154E+00)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2319101 magnetization       0.0695740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63889.12045433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44302324
  PAW double counting   =     84629.94101412   -92063.51329291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.83760042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96864548 eV

  energy without entropy =    -1004.96864548  energy(sigma->0) =    -1004.96864548


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




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


    TRIAL :  cpu time      3.6035: real time      3.6120
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6046: real time      3.6134

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.1465627E-01  (-0.1465627E-01)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2319101 magnetization       0.0695740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63889.12045433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44302324
  PAW double counting   =     84629.94101412   -92063.51329291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.85225669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.98330175 eV

  energy without entropy =    -1004.98330175  energy(sigma->0) =    -1004.98330175


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




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


    TRIAL :  cpu time      3.3885: real time      3.3965
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3897: real time      3.3978

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1079667E-02  (-0.1079667E-02)
 number of electron     770.9999971 magnetization      -1.0000000
 augmentation part      164.2319101 magnetization       0.0695740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63889.12045433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44302324
  PAW double counting   =     84629.94101412   -92063.51329291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.85333636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.98438142 eV

  energy without entropy =    -1004.98438142  energy(sigma->0) =    -1004.98438142


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




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


    TRIAL :  cpu time      3.4253: real time      3.4334
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      3.5758: real time      3.5847

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1562703E-03  (-0.1562706E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2117819 magnetization       0.0692151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63889.12045433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44302324
  PAW double counting   =     84629.94101412   -92063.51329291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.85349263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.98453769 eV

  energy without entropy =    -1004.98453769  energy(sigma->0) =    -1004.98453769


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




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


    POTLOK:  cpu time      0.5189: real time      0.5202
    SETDIJ:  cpu time      1.7613: real time      1.7654
    TRIAL :  cpu time      1.8604: real time      1.8651
    CORREC:  cpu time      3.2044: real time      3.2122
    CHARGE:  cpu time      0.1799: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      7.5261: real time      7.5456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9462926E-01  (-0.4922420E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1951579 magnetization       0.0695764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63935.68340788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.05424409
  PAW double counting   =     84573.02836372   -92003.85945668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21715.54831651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.88990843 eV

  energy without entropy =    -1004.88990843  energy(sigma->0) =    -1004.88990843


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




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


    POTLOK:  cpu time      0.5371: real time      0.5411
    SETDIJ:  cpu time      1.8367: real time      1.8410
    TRIAL :  cpu time      1.9242: real time      1.9291
    CORREC:  cpu time      3.2240: real time      3.2319
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.6667: real time      7.6882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4978602E-02  (-0.3038589E-01)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1963697 magnetization       0.0687558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63931.14553275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84333942
  PAW double counting   =     84571.55766600   -92000.93161371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33741081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.89488703 eV

  energy without entropy =    -1004.89488703  energy(sigma->0) =    -1004.89488703


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




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


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8480: real time      1.8524
    TRIAL :  cpu time      1.9832: real time      1.9882
    CORREC:  cpu time      3.3079: real time      3.3160
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.7696: real time      7.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130930E-01  (-0.3289836E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1835372 magnetization       0.0691336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63912.32097689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60274954
  PAW double counting   =     84610.22909122   -92042.80366024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.75206478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.92619633 eV

  energy without entropy =    -1004.92619633  energy(sigma->0) =    -1004.92619633


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




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


    POTLOK:  cpu time      0.5394: real time      0.5406
    SETDIJ:  cpu time      1.8390: real time      1.8433
    TRIAL :  cpu time      1.9479: real time      1.9528
    CORREC:  cpu time      3.2039: real time      3.2118
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.6786: real time      7.6975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3193255E-02  (-0.4587733E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1299518 magnetization       0.0703433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63912.33074444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57252164
  PAW double counting   =     84614.74746595   -92047.44170405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.59559351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.92938958 eV

  energy without entropy =    -1004.92938958  energy(sigma->0) =    -1004.92938958


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




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


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8488: real time      1.8531
    TRIAL :  cpu time      1.9813: real time      1.9863
    CORREC:  cpu time      3.3155: real time      3.3236
    CHARGE:  cpu time      0.1893: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time      7.7990: real time      7.8184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4596058E-02  (-0.3131843E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1225747 magnetization       0.0699273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.39109198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49363640
  PAW double counting   =     84615.01878019   -92045.40035856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.77361652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.93398564 eV

  energy without entropy =    -1004.93398564  energy(sigma->0) =    -1004.93398564


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




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


    POTLOK:  cpu time      0.5074: real time      0.5086
    SETDIJ:  cpu time      1.8417: real time      1.8461
    TRIAL :  cpu time      1.9331: real time      1.9380
    CORREC:  cpu time      3.2242: real time      3.2321
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.6544: real time      7.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3208749E-02  (-0.2576120E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.1400292 magnetization       0.0691938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.65835309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56631682
  PAW double counting   =     84614.89807441   -92045.29777585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.56412150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.93719439 eV

  energy without entropy =    -1004.93719439  energy(sigma->0) =    -1004.93719439


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




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


    POTLOK:  cpu time      0.4791: real time      0.4802
    SETDIJ:  cpu time      1.8384: real time      1.8427
    TRIAL :  cpu time      1.9124: real time      1.9172
    CORREC:  cpu time      3.2706: real time      3.2786
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      7.6748: real time      7.6936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2747502E-02  (-0.3405271E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2046852 magnetization       0.0686471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.52423373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59312598
  PAW double counting   =     84610.52031107   -92041.24903796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.39877207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.93994189 eV

  energy without entropy =    -1004.93994189  energy(sigma->0) =    -1004.93994189


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




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


    POTLOK:  cpu time      0.4640: real time      0.4650
    SETDIJ:  cpu time      1.8339: real time      1.8383
    TRIAL :  cpu time      1.8635: real time      1.8681
    CORREC:  cpu time      3.2739: real time      3.2819
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.5807: real time      7.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3353782E-02  (-0.1217838E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2335597 magnetization       0.0688215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.75201537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65538475
  PAW double counting   =     84602.49300149   -92035.09257203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.36575933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94329568 eV

  energy without entropy =    -1004.94329568  energy(sigma->0) =    -1004.94329568


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




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


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8447: real time      1.8491
    TRIAL :  cpu time      1.8776: real time      1.8823
    CORREC:  cpu time      3.4189: real time      3.4273
    CHARGE:  cpu time      0.1738: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      7.7813: real time      7.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368241E-02  (-0.6442093E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2370202 magnetization       0.0694624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63912.41588921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70099344
  PAW double counting   =     84600.17158295   -92033.74082097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21734.77919494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94466392 eV

  energy without entropy =    -1004.94466392  energy(sigma->0) =    -1004.94466392


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8433: real time      1.8476
    TRIAL :  cpu time      1.9651: real time      1.9700
    CORREC:  cpu time      3.2182: real time      3.2261
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.6360: real time      7.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5876384E-03  (-0.4053986E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2305319 magnetization       0.0699754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63912.49147289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70627289
  PAW double counting   =     84600.05460840   -92033.57300552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21734.76031926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94525156 eV

  energy without entropy =    -1004.94525156  energy(sigma->0) =    -1004.94525156


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




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


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8763: real time      1.8807
    TRIAL :  cpu time      1.8814: real time      1.8862
    CORREC:  cpu time      3.2154: real time      3.2233
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.5755: real time      7.5944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2949110E-03  (-0.4229808E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2203745 magnetization       0.0702388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63912.14068345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68850243
  PAW double counting   =     84600.53384332   -92033.56543266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21735.58044093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94554647 eV

  energy without entropy =    -1004.94554647  energy(sigma->0) =    -1004.94554647


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




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


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8701: real time      1.8745
    TRIAL :  cpu time      1.9389: real time      1.9438
    CORREC:  cpu time      3.3151: real time      3.3232
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.7322: real time      7.7511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2956427E-03  (-0.2191391E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2207191 magnetization       0.0698976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.79115124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66621965
  PAW double counting   =     84601.87657333   -92034.32033862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.49581005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94584211 eV

  energy without entropy =    -1004.94584211  energy(sigma->0) =    -1004.94584211


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




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


    POTLOK:  cpu time      0.5047: real time      0.5059
    SETDIJ:  cpu time      1.8484: real time      1.8528
    TRIAL :  cpu time      1.9518: real time      1.9567
    CORREC:  cpu time      3.4465: real time      3.4570
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.8965: real time      7.9179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943662E-03  (-0.1957361E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2188690 magnetization       0.0694885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.97296724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66951104
  PAW double counting   =     84602.81501878   -92035.38367079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.19259308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94603648 eV

  energy without entropy =    -1004.94603648  energy(sigma->0) =    -1004.94603648


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




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


    POTLOK:  cpu time      0.4615: real time      0.4629
    SETDIJ:  cpu time      1.8312: real time      1.8360
    TRIAL :  cpu time      1.9652: real time      1.9708
    CORREC:  cpu time      3.2060: real time      3.2152
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6173: real time      7.6388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928484E-03  (-0.1333002E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2173945 magnetization       0.0696302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.81898592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65581248
  PAW double counting   =     84604.04784120   -92036.60579566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.34376625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94622932 eV

  energy without entropy =    -1004.94622932  energy(sigma->0) =    -1004.94622932


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




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


    POTLOK:  cpu time      0.4830: real time      0.4841
    SETDIJ:  cpu time      1.8648: real time      1.8697
    TRIAL :  cpu time      1.9613: real time      1.9669
    CORREC:  cpu time      3.2988: real time      3.3079
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.7531: real time      7.7742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398654E-03  (-0.1491697E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2171901 magnetization       0.0697443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.54650499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64109961
  PAW double counting   =     84604.45445225   -92036.92826367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.68581722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94636919 eV

  energy without entropy =    -1004.94636919  energy(sigma->0) =    -1004.94636919


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8738: real time      1.8788
    TRIAL :  cpu time      1.9725: real time      1.9783
    CORREC:  cpu time      3.2895: real time      3.2983
    CHARGE:  cpu time      0.1444: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.7384: real time      7.7596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1697137E-03  (-0.9733434E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2173595 magnetization       0.0696844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.49126037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63225995
  PAW double counting   =     84605.60252992   -92038.14625093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.66248229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94653890 eV

  energy without entropy =    -1004.94653890  energy(sigma->0) =    -1004.94653890


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




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


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8575: real time      1.8626
    TRIAL :  cpu time      2.0326: real time      2.0384
    CORREC:  cpu time      3.3279: real time      3.3369
    CHARGE:  cpu time      0.1464: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.8298: real time      7.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126446E-03  (-0.8822256E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2171623 magnetization       0.0696873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.45082492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62786447
  PAW double counting   =     84606.06231793   -92038.64139912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.66327472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94665155 eV

  energy without entropy =    -1004.94665155  energy(sigma->0) =    -1004.94665155


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




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


    POTLOK:  cpu time      0.4876: real time      0.4890
    SETDIJ:  cpu time      1.8472: real time      1.8520
    TRIAL :  cpu time      1.9174: real time      1.9228
    CORREC:  cpu time      3.2056: real time      3.2142
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.6084: real time      7.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127987E-03  (-0.6434154E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2179385 magnetization       0.0696904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.30872472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61935897
  PAW double counting   =     84606.41440463   -92038.98407752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.80639052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94676435 eV

  energy without entropy =    -1004.94676435  energy(sigma->0) =    -1004.94676435


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




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


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.8535: real time      1.8584
    TRIAL :  cpu time      1.9683: real time      1.9739
    CORREC:  cpu time      3.2693: real time      3.2784
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.7079: real time      7.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7209333E-04  (-0.1383170E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2180666 magnetization       0.0697676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.37530828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62034926
  PAW double counting   =     84606.79360737   -92039.43848774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.66566187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94683644 eV

  energy without entropy =    -1004.94683644  energy(sigma->0) =    -1004.94683644


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




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


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8872: real time      1.8921
    TRIAL :  cpu time      1.9316: real time      1.9372
    CORREC:  cpu time      3.2447: real time      3.2533
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.6706: real time      7.6917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816343E-03  (-0.5176500E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2183255 magnetization       0.0697830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.15597901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60721649
  PAW double counting   =     84607.37385178   -92040.02818130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.86259086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94701807 eV

  energy without entropy =    -1004.94701807  energy(sigma->0) =    -1004.94701807


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




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


    POTLOK:  cpu time      0.4601: real time      0.4614
    SETDIJ:  cpu time      2.1130: real time      2.1184
    TRIAL :  cpu time      2.1563: real time      2.1626
    CORREC:  cpu time      3.3129: real time      3.3232
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      8.1940: real time      8.2180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5144766E-04  (-0.7090566E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2188757 magnetization       0.0698238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.15410694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60675381
  PAW double counting   =     84607.45556300   -92040.12571766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.84822655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94706952 eV

  energy without entropy =    -1004.94706952  energy(sigma->0) =    -1004.94706952


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




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


    POTLOK:  cpu time      0.4850: real time      0.4861
    SETDIJ:  cpu time      1.8571: real time      1.8619
    TRIAL :  cpu time      1.8887: real time      1.8942
    CORREC:  cpu time      3.2840: real time      3.2929
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.6637: real time      7.6845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8058088E-04  (-0.1467842E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2199972 magnetization       0.0699543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.10740062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60384164
  PAW double counting   =     84607.64420223   -92040.33959568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.86686250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94715010 eV

  energy without entropy =    -1004.94715010  energy(sigma->0) =    -1004.94715010


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




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


    POTLOK:  cpu time      0.4614: real time      0.4627
    SETDIJ:  cpu time      1.8639: real time      1.8687
    TRIAL :  cpu time      2.1014: real time      2.1073
    CORREC:  cpu time      3.2044: real time      3.2132
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.7763: real time      7.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1763860E-03  (-0.5457399E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2204117 magnetization       0.0700303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.96760609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59617370
  PAW double counting   =     84607.99743240   -92040.73261299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.95937834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94732649 eV

  energy without entropy =    -1004.94732649  energy(sigma->0) =    -1004.94732649


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




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


    POTLOK:  cpu time      0.4616: real time      0.4629
    SETDIJ:  cpu time      1.8299: real time      1.8345
    TRIAL :  cpu time      1.8894: real time      1.8948
    CORREC:  cpu time      3.1910: real time      3.1999
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.5298: real time      7.5505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5387100E-04  (-0.3353466E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2207288 magnetization       0.0700159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63911.00510286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59778988
  PAW double counting   =     84608.04045337   -92040.80409401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.89509156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94738036 eV

  energy without entropy =    -1004.94738036  energy(sigma->0) =    -1004.94738036


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




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


    POTLOK:  cpu time      0.5298: real time      0.5311
    SETDIJ:  cpu time      1.8390: real time      1.8438
    TRIAL :  cpu time      1.9960: real time      2.0018
    CORREC:  cpu time      3.2204: real time      3.2289
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.7327: real time      7.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3456436E-04  (-0.3899629E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2213586 magnetization       0.0699685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.98069444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59711694
  PAW double counting   =     84608.01033627   -92040.78002389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.91281462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94741492 eV

  energy without entropy =    -1004.94741492  energy(sigma->0) =    -1004.94741492


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




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


    POTLOK:  cpu time      0.4743: real time      0.4757
    SETDIJ:  cpu time      1.8392: real time      1.8440
    TRIAL :  cpu time      1.9262: real time      1.9317
    CORREC:  cpu time      3.2044: real time      3.2130
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.5895: real time      7.6104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384377E-04  (-0.6127433E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2226663 magnetization       0.0699689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.94839717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59633132
  PAW double counting   =     84607.97508004   -92040.76054157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.92859622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94745877 eV

  energy without entropy =    -1004.94745877  energy(sigma->0) =    -1004.94745877


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




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


    POTLOK:  cpu time      0.4599: real time      0.4613
    SETDIJ:  cpu time      1.8405: real time      1.8450
    TRIAL :  cpu time      1.9222: real time      1.9278
    CORREC:  cpu time      3.1792: real time      3.1876
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.5463: real time      7.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6734631E-04  (-0.8787493E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2244090 magnetization       0.0701146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.93675274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59669103
  PAW double counting   =     84607.97209240   -92040.80701055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.89121109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94752611 eV

  energy without entropy =    -1004.94752611  energy(sigma->0) =    -1004.94752611


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




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


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      1.8407: real time      1.8455
    TRIAL :  cpu time      1.8534: real time      1.8589
    CORREC:  cpu time      3.2088: real time      3.2174
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.5441: real time      7.5646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9945736E-04  (-0.2095236E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2245895 magnetization       0.0701392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.85212942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59464969
  PAW double counting   =     84607.89453391   -92040.77794308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.92540150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94762557 eV

  energy without entropy =    -1004.94762557  energy(sigma->0) =    -1004.94762557


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




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


    POTLOK:  cpu time      0.5444: real time      0.5460
    SETDIJ:  cpu time      1.9779: real time      1.9830
    TRIAL :  cpu time      1.9328: real time      1.9383
    CORREC:  cpu time      3.1945: real time      3.2030
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.8065: real time      7.8277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087903E-04  (-0.1186777E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2246620 magnetization       0.0701628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.85545912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59478299
  PAW double counting   =     84607.89609421   -92040.79108909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.91064027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94764645 eV

  energy without entropy =    -1004.94764645  energy(sigma->0) =    -1004.94764645


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




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


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.8528: real time      1.8576
    TRIAL :  cpu time      1.9357: real time      1.9412
    CORREC:  cpu time      3.2138: real time      3.2229
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.6151: real time      7.6361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266912E-04  (-0.1442418E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2253108 magnetization       0.0701489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.80597964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59288132
  PAW double counting   =     84607.83118165   -92040.72131265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.96309463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94765912 eV

  energy without entropy =    -1004.94765912  energy(sigma->0) =    -1004.94765912


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




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


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8496: real time      1.8544
    TRIAL :  cpu time      1.9630: real time      1.9686
    CORREC:  cpu time      3.2114: real time      3.2201
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6400: real time      7.6608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761096E-04  (-0.1150682E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2249487 magnetization       0.0701484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.81344990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59329578
  PAW double counting   =     84607.82646008   -92040.75656107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.91608645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94767673 eV

  energy without entropy =    -1004.94767673  energy(sigma->0) =    -1004.94767673


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




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


    POTLOK:  cpu time      0.4984: real time      0.4999
    SETDIJ:  cpu time      1.8777: real time      1.8826
    TRIAL :  cpu time      1.8653: real time      1.8707
    CORREC:  cpu time      3.2167: real time      3.2253
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6172: real time      7.6380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127853E-04  (-0.4244483E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2253280 magnetization       0.0701312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.71250971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58943227
  PAW double counting   =     84607.69472944   -92040.58272696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.05527786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94768801 eV

  energy without entropy =    -1004.94768801  energy(sigma->0) =    -1004.94768801


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




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


    POTLOK:  cpu time      0.5303: real time      0.5316
    SETDIJ:  cpu time      1.8516: real time      1.8564
    TRIAL :  cpu time      1.9082: real time      1.9137
    CORREC:  cpu time      3.2077: real time      3.2163
    EDDIAG:  cpu time      0.5190: real time      0.5206
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      8.1604: real time      8.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141715E-05  (-0.4184309E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2256957 magnetization       0.0701193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.83756849
  Ewald energy   TEWEN  =     -5704.99574527
  -Hartree energ DENC   =    -63910.75780668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59129893
  PAW double counting   =     84607.73822741   -92040.65635514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.98172049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.94769115 eV

  energy without entropy =    -1004.94769115  energy(sigma->0) =    -1004.94769115


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


  average scaling for gradient   0.2128


 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 -86.5700       2 -54.1782       3 -52.7456       4 -54.9910       5 -55.1942
       6 -50.7700       7 -51.9553       8 -52.2849       9 -50.2482      10-103.9154
      11-104.6750      12-104.0018      13-105.3641      14-106.1475      15-104.7628
      16-105.3591      17-106.4999      18-105.5930      19-105.2626      20-105.5658
      21-105.4072      22-104.1788      23-105.8597      24 -85.3661      25 -85.5168
      26 -86.4656      27 -84.6367      28 -85.5631      29 -85.5774      30 -84.8123
      31 -84.0083      32 -86.7220      33 -85.5070      34 -85.2359      35 -84.3022
      36 -86.0077      37 -86.1950      38-126.3626      39-122.9046      40-125.7056
      41-125.1296      42-127.4763      43-125.5267      44-125.5774      45-123.3559
      46-122.4807      47-123.7769      48-127.4815      49-125.4765      50-125.4647
      51-125.5308      52-125.1234      53-126.3876      54-124.5194      55-124.7770
      56-124.0595      57-122.7216      58-126.3842      59-125.1765      60-127.2876
      61-125.3963      62-125.3056      63-123.7896      64-124.4529      65-124.9850
      66-125.5796      67-125.4278      68-125.7639      69-124.2846      70-125.4750
      71-127.5200      72-122.5423      73-126.3308      74-124.1783      75-123.1191
      76-124.9976      77-126.3908      78-126.7390      79-126.9595      80-122.6148
      81-126.0959      82-124.8809      83-124.5030      84-126.1051      85-123.8569
      86-124.9591      87-125.8683      88-125.6709      89-126.8033      90-124.2092
      91-125.1771      92-125.5927      93-123.0732      94-125.7150      95-127.0048
      96-125.5876      97-123.5942      98-124.1593      99-124.8870     100-126.1419
     101-124.5683     102-126.6772     103-126.8715     104-127.2464     105-122.3022
     106-123.9815     107-125.5835     108-125.3726     109-124.9267
 
 
 
 E-fermi :   0.1371     XC(G=0):  -6.6638     alpha+bet : -6.0996

 Fermi energy:         0.1370521467

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1511      1.00000
      2    -140.9377      1.00000
      3    -140.1275      1.00000
      4    -138.6787      1.00000
      5    -138.2213      1.00000
      6    -137.8884      1.00000
      7    -136.7040      1.00000
      8    -136.1797      1.00000
      9    -113.8863      1.00000
     10    -107.3250      1.00000
     11    -106.9737      1.00000
     12    -106.6847      1.00000
     13    -106.4162      1.00000
     14    -106.3907      1.00000
     15    -106.2283      1.00000
     16    -106.1883      1.00000
     17    -106.1797      1.00000
     18    -106.0869      1.00000
     19    -105.5860      1.00000
     20    -105.4982      1.00000
     21    -105.0012      1.00000
     22    -104.8264      1.00000
     23    -104.7382      1.00000
     24     -95.3931      1.00000
     25     -95.3698      1.00000
     26     -95.3505      1.00000
     27     -95.1759      1.00000
     28     -95.1621      1.00000
     29     -95.1317      1.00000
     30     -94.3648      1.00000
     31     -94.3486      1.00000
     32     -94.3188      1.00000
     33     -92.9518      1.00000
     34     -92.8924      1.00000
     35     -92.8323      1.00000
     36     -92.5097      1.00000
     37     -92.4055      1.00000
     38     -92.3919      1.00000
     39     -92.1757      1.00000
     40     -92.0731      1.00000
     41     -92.0637      1.00000
     42     -90.9285      1.00000
     43     -90.9180      1.00000
     44     -90.9104      1.00000
     45     -90.3995      1.00000
     46     -90.3940      1.00000
     47     -90.3842      1.00000
     48     -69.8157      1.00000
     49     -69.7940      1.00000
     50     -69.7771      1.00000
     51     -67.0832      1.00000
     52     -67.0464      1.00000
     53     -67.0314      1.00000
     54     -66.7322      1.00000
     55     -66.6909      1.00000
     56     -66.6823      1.00000
     57     -66.4401      1.00000
     58     -66.4092      1.00000
     59     -66.3898      1.00000
     60     -66.1728      1.00000
     61     -66.1618      1.00000
     62     -66.1491      1.00000
     63     -66.1255      1.00000
     64     -66.1133      1.00000
     65     -66.0682      1.00000
     66     -65.9884      1.00000
     67     -65.9828      1.00000
     68     -65.9556      1.00000
     69     -65.9362      1.00000
     70     -65.9258      1.00000
     71     -65.9129      1.00000
     72     -65.8983      1.00000
     73     -65.8887      1.00000
     74     -65.8569      1.00000
     75     -65.8516      1.00000
     76     -65.8249      1.00000
     77     -65.7681      1.00000
     78     -65.3324      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2795      1.00000
     82     -65.2380      1.00000
     83     -65.1593      1.00000
     84     -64.7741      1.00000
     85     -64.7404      1.00000
     86     -64.6742      1.00000
     87     -64.5910      1.00000
     88     -64.5558      1.00000
     89     -64.5157      1.00000
     90     -64.5136      1.00000
     91     -64.4702      1.00000
     92     -64.4146      1.00000
     93     -26.2356      1.00000
     94     -25.9188      1.00000
     95     -25.8083      1.00000
     96     -25.2520      1.00000
     97     -25.1096      1.00000
     98     -24.9949      1.00000
     99     -24.8935      1.00000
    100     -24.8557      1.00000
    101     -24.8227      1.00000
    102     -24.5773      1.00000
    103     -24.3753      1.00000
    104     -24.1173      1.00000
    105     -23.9075      1.00000
    106     -23.8880      1.00000
    107     -23.7948      1.00000
    108     -23.7042      1.00000
    109     -23.6684      1.00000
    110     -23.4103      1.00000
    111     -23.3546      1.00000
    112     -23.2477      1.00000
    113     -23.2018      1.00000
    114     -23.1646      1.00000
    115     -23.1213      1.00000
    116     -23.0875      1.00000
    117     -23.0493      1.00000
    118     -22.9615      1.00000
    119     -22.9206      1.00000
    120     -22.8516      1.00000
    121     -22.8160      1.00000
    122     -22.5949      1.00000
    123     -22.4343      1.00000
    124     -22.4098      1.00000
    125     -22.3198      1.00000
    126     -22.2844      1.00000
    127     -22.2751      1.00000
    128     -22.2632      1.00000
    129     -22.2382      1.00000
    130     -22.1679      1.00000
    131     -22.0846      1.00000
    132     -22.0275      1.00000
    133     -22.0124      1.00000
    134     -22.0060      1.00000
    135     -21.9334      1.00000
    136     -21.7872      1.00000
    137     -21.7638      1.00000
    138     -21.7531      1.00000
    139     -21.5847      1.00000
    140     -21.5552      1.00000
    141     -21.4908      1.00000
    142     -21.3610      1.00000
    143     -21.2565      1.00000
    144     -21.2291      1.00000
    145     -21.1349      1.00000
    146     -21.0680      1.00000
    147     -20.9961      1.00000
    148     -20.9229      1.00000
    149     -20.8447      1.00000
    150     -20.7984      1.00000
    151     -20.6843      1.00000
    152     -20.3743      1.00000
    153     -20.3172      1.00000
    154     -20.1265      1.00000
    155     -19.9491      1.00000
    156     -19.9337      1.00000
    157     -19.8326      1.00000
    158     -19.5740      1.00000
    159     -19.2371      1.00000
    160     -19.0789      1.00000
    161     -18.9435      1.00000
    162     -18.7258      1.00000
    163     -18.6336      1.00000
    164     -18.4832      1.00000
    165     -14.7990      1.00000
    166     -14.3945      1.00000
    167     -13.8559      1.00000
    168     -13.6208      1.00000
    169     -13.3300      1.00000
    170     -12.7857      1.00000
    171     -12.5666      1.00000
    172     -12.5152      1.00000
    173     -12.3080      1.00000
    174     -12.1412      1.00000
    175     -11.9101      1.00000
    176     -11.6520      1.00000
    177     -11.5137      1.00000
    178     -11.4665      1.00000
    179     -11.2524      1.00000
    180     -11.1832      1.00000
    181     -11.1280      1.00000
    182     -10.9388      1.00000
    183     -10.7763      1.00000
    184     -10.6841      1.00000
    185     -10.5789      1.00000
    186     -10.5209      1.00000
    187     -10.3228      1.00000
    188     -10.2645      1.00000
    189     -10.1712      1.00000
    190     -10.0687      1.00000
    191      -9.9521      1.00000
    192      -9.8712      1.00000
    193      -9.8213      1.00000
    194      -9.7374      1.00000
    195      -9.6982      1.00000
    196      -9.6303      1.00000
    197      -9.5969      1.00000
    198      -9.5160      1.00000
    199      -9.4094      1.00000
    200      -9.3279      1.00000
    201      -9.1506      1.00000
    202      -9.0934      1.00000
    203      -9.0115      1.00000
    204      -8.9466      1.00000
    205      -8.8686      1.00000
    206      -8.8529      1.00000
    207      -8.8381      1.00000
    208      -8.7724      1.00000
    209      -8.7345      1.00000
    210      -8.6485      1.00000
    211      -8.5879      1.00000
    212      -8.4935      1.00000
    213      -8.4238      1.00000
    214      -8.3745      1.00000
    215      -8.3166      1.00000
    216      -8.2578      1.00000
    217      -8.1176      1.00000
    218      -8.0749      1.00000
    219      -8.0512      1.00000
    220      -8.0261      1.00000
    221      -7.9305      1.00000
    222      -7.9151      1.00000
    223      -7.7823      1.00000
    224      -7.7395      1.00000
    225      -7.6755      1.00000
    226      -7.6073      1.00000
    227      -7.5684      1.00000
    228      -7.5414      1.00000
    229      -7.4517      1.00000
    230      -7.3884      1.00000
    231      -7.3318      1.00000
    232      -7.2797      1.00000
    233      -7.2664      1.00000
    234      -7.2392      1.00000
    235      -7.1186      1.00000
    236      -7.0689      1.00000
    237      -7.0462      1.00000
    238      -7.0027      1.00000
    239      -6.9740      1.00000
    240      -6.9336      1.00000
    241      -6.8363      1.00000
    242      -6.8174      1.00000
    243      -6.7450      1.00000
    244      -6.7184      1.00000
    245      -6.6733      1.00000
    246      -6.6317      1.00000
    247      -6.5464      1.00000
    248      -6.4920      1.00000
    249      -6.4609      1.00000
    250      -6.4137      1.00000
    251      -6.3563      1.00000
    252      -6.3457      1.00000
    253      -6.2685      1.00000
    254      -6.2545      1.00000
    255      -6.2303      1.00000
    256      -6.1958      1.00000
    257      -6.1785      1.00000
    258      -6.1560      1.00000
    259      -6.1176      1.00000
    260      -6.0982      1.00000
    261      -6.0564      1.00000
    262      -6.0461      1.00000
    263      -5.9958      1.00000
    264      -5.9655      1.00000
    265      -5.9185      1.00000
    266      -5.8817      1.00000
    267      -5.8664      1.00000
    268      -5.8285      1.00000
    269      -5.8008      1.00000
    270      -5.7847      1.00000
    271      -5.7368      1.00000
    272      -5.6894      1.00000
    273      -5.6849      1.00000
    274      -5.6600      1.00000
    275      -5.5926      1.00000
    276      -5.5750      1.00000
    277      -5.5484      1.00000
    278      -5.5337      1.00000
    279      -5.5145      1.00000
    280      -5.4850      1.00000
    281      -5.4715      1.00000
    282      -5.4401      1.00000
    283      -5.4194      1.00000
    284      -5.4057      1.00000
    285      -5.3836      1.00000
    286      -5.3251      1.00000
    287      -5.2906      1.00000
    288      -5.2582      1.00000
    289      -5.2135      1.00000
    290      -5.2080      1.00000
    291      -5.1776      1.00000
    292      -5.1688      1.00000
    293      -5.1232      1.00000
    294      -5.0883      1.00000
    295      -5.0543      1.00000
    296      -5.0455      1.00000
    297      -4.9882      1.00000
    298      -4.9642      1.00000
    299      -4.9503      1.00000
    300      -4.9273      1.00000
    301      -4.9191      1.00000
    302      -4.8963      1.00000
    303      -4.8843      1.00000
    304      -4.8684      1.00000
    305      -4.8021      1.00000
    306      -4.7503      1.00000
    307      -4.7194      1.00000
    308      -4.7052      1.00000
    309      -4.6142      1.00000
    310      -4.6010      1.00000
    311      -4.5803      1.00000
    312      -4.5521      1.00000
    313      -4.5357      1.00000
    314      -4.5073      1.00000
    315      -4.4595      1.00000
    316      -4.4369      1.00000
    317      -4.4047      1.00000
    318      -4.3914      1.00000
    319      -4.3742      1.00000
    320      -4.3465      1.00000
    321      -4.2923      1.00000
    322      -4.2759      1.00000
    323      -4.2563      1.00000
    324      -4.2045      1.00000
    325      -4.2009      1.00000
    326      -4.1795      1.00000
    327      -4.1580      1.00000
    328      -4.1466      1.00000
    329      -4.1227      1.00000
    330      -4.0782      1.00000
    331      -4.0319      1.00000
    332      -4.0163      1.00000
    333      -3.9277      1.00000
    334      -3.9028      1.00000
    335      -3.8507      1.00000
    336      -3.8456      1.00000
    337      -3.8081      1.00000
    338      -3.7992      1.00000
    339      -3.7803      1.00000
    340      -3.7417      1.00000
    341      -3.7248      1.00000
    342      -3.7073      1.00000
    343      -3.6508      1.00000
    344      -3.5825      1.00000
    345      -3.5469      1.00000
    346      -3.5295      1.00000
    347      -3.4996      1.00000
    348      -3.4591      1.00000
    349      -3.3898      1.00000
    350      -3.3124      1.00000
    351      -3.2796      1.00000
    352      -3.2304      1.00000
    353      -3.1959      1.00000
    354      -3.1837      1.00000
    355      -3.1282      1.00000
    356      -3.0918      1.00000
    357      -3.0483      1.00000
    358      -3.0272      1.00000
    359      -2.9851      1.00000
    360      -2.9217      1.00000
    361      -2.9052      1.00000
    362      -2.8703      1.00000
    363      -2.8305      1.00000
    364      -2.7879      1.00000
    365      -2.7415      1.00000
    366      -2.7132      1.00000
    367      -2.6940      1.00000
    368      -2.5667      1.00000
    369      -2.5300      1.00000
    370      -2.4970      1.00000
    371      -2.4374      1.00000
    372      -2.2997      1.00000
    373      -2.2642      1.00000
    374      -2.1429      1.00000
    375      -1.8285      1.00000
    376      -1.7184      1.00000
    377      -1.6818      1.00000
    378      -1.4511      1.00000
    379      -1.2739      1.00000
    380      -1.1195      1.00000
    381      -0.4231      1.00000
    382      -0.3824      1.00000
    383      -0.3701      1.00000
    384      -0.3353      1.00000
    385      -0.3175      1.00000
    386       1.1859      0.00000
    387       3.3607      0.00000
    388       3.9957      0.00000
    389       4.0920      0.00000
    390       4.3949      0.00000
    391       4.4243      0.00000
    392       4.7684      0.00000
    393       4.8467      0.00000
    394       4.9463      0.00000
    395       5.0186      0.00000
    396       5.1284      0.00000
    397       5.1605      0.00000
    398       5.2563      0.00000
    399       5.2894      0.00000
    400       5.4396      0.00000
    401       5.5055      0.00000
    402       5.5424      0.00000
    403       5.5978      0.00000
    404       5.6332      0.00000
    405       5.7218      0.00000
    406       5.7513      0.00000
    407       5.8302      0.00000
    408       5.8599      0.00000
    409       5.8902      0.00000
    410       5.9590      0.00000
    411       6.0286      0.00000
    412       6.0806      0.00000
    413       6.0891      0.00000
    414       6.1293      0.00000
    415       6.2203      0.00000
    416       6.2556      0.00000
    417       6.3305      0.00000
    418       6.3911      0.00000
    419       6.4337      0.00000
    420       6.4447      0.00000
    421       6.5085      0.00000
    422       6.5341      0.00000
    423       6.5804      0.00000
    424       6.6041      0.00000
    425       6.6747      0.00000
    426       6.7163      0.00000
    427       6.7756      0.00000
    428       6.7978      0.00000
    429       6.8428      0.00000
    430       6.8656      0.00000
    431       6.9099      0.00000
    432       6.9619      0.00000
    433       6.9857      0.00000
    434       7.0070      0.00000
    435       7.0446      0.00000
    436       7.0617      0.00000
    437       7.1098      0.00000
    438       7.1721      0.00000
    439       7.2033      0.00000
    440       7.2384      0.00000
    441       7.2683      0.00000
    442       7.3164      0.00000
    443       7.3409      0.00000
    444       7.3717      0.00000
    445       7.3756      0.00000
    446       7.4019      0.00000
    447       7.4570      0.00000
    448       7.4675      0.00000
    449       7.4726      0.00000
    450       7.4881      0.00000
    451       7.5514      0.00000
    452       7.5730      0.00000
    453       7.6061      0.00000
    454       7.6550      0.00000
    455       7.6745      0.00000
    456       7.6874      0.00000
    457       7.7087      0.00000
    458       7.7435      0.00000
    459       7.7889      0.00000
    460       7.7962      0.00000
    461       7.8450      0.00000
    462       7.8545      0.00000
    463       7.9089      0.00000
    464       7.9227      0.00000
    465       7.9595      0.00000
    466       7.9733      0.00000
    467       8.0100      0.00000
    468       8.0212      0.00000
    469       8.0357      0.00000
    470       8.0722      0.00000
    471       8.1012      0.00000
    472       8.1051      0.00000
    473       8.1326      0.00000
    474       8.1637      0.00000
    475       8.2064      0.00000
    476       8.2442      0.00000
    477       8.2831      0.00000
    478       8.3143      0.00000
    479       8.3485      0.00000
    480       8.3754      0.00000
    481       8.4093      0.00000
    482       8.4331      0.00000
    483       8.4410      0.00000
    484       8.4542      0.00000
    485       8.4839      0.00000
    486       8.5029      0.00000
    487       8.6028      0.00000
    488       8.6296      0.00000
    489       8.6338      0.00000
    490       8.6994      0.00000
    491       8.7111      0.00000
    492       8.7135      0.00000
    493       8.7589      0.00000
    494       8.7869      0.00000
    495       8.8252      0.00000
    496       8.8508      0.00000
    497       8.8805      0.00000
    498       8.8817      0.00000
    499       8.9420      0.00000
    500       8.9629      0.00000
    501       9.0374      0.00000
    502       9.0726      0.00000
    503       9.0933      0.00000
    504       9.1310      0.00000
    505       9.1595      0.00000
    506       9.1884      0.00000
    507       9.2447      0.00000
    508       9.2843      0.00000
    509       9.3241      0.00000
    510       9.3624      0.00000
    511       9.4146      0.00000
    512       9.4181      0.00000
    513       9.4206      0.00000
    514       9.4284      0.00000
    515       9.5162      0.00000
    516       9.5192      0.00000
    517       9.5254      0.00000
    518       9.6189      0.00000
    519       9.6557      0.00000
    520       9.7103      0.00000
 Fermi energy:         0.1370521467

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1510      1.00000
      2    -140.9376      1.00000
      3    -140.1276      1.00000
      4    -138.6787      1.00000
      5    -138.2213      1.00000
      6    -137.8884      1.00000
      7    -136.7040      1.00000
      8    -136.1796      1.00000
      9    -113.8062      1.00000
     10    -107.3250      1.00000
     11    -106.9737      1.00000
     12    -106.6847      1.00000
     13    -106.4162      1.00000
     14    -106.3907      1.00000
     15    -106.2283      1.00000
     16    -106.1884      1.00000
     17    -106.1798      1.00000
     18    -106.0869      1.00000
     19    -105.5860      1.00000
     20    -105.4982      1.00000
     21    -105.0012      1.00000
     22    -104.8264      1.00000
     23    -104.7381      1.00000
     24     -95.3929      1.00000
     25     -95.3697      1.00000
     26     -95.3503      1.00000
     27     -95.1759      1.00000
     28     -95.1621      1.00000
     29     -95.1317      1.00000
     30     -94.3647      1.00000
     31     -94.3485      1.00000
     32     -94.3188      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.008 -16.342   0.016   0.037   0.019   0.014   0.031
 16.008   3.759  -6.468  -0.004  -0.005  -0.002  -0.004  -0.003
-16.342  -6.468  15.988  -0.006   0.004   0.005  -0.005   0.005
  0.016  -0.004  -0.006 -73.169   0.004   0.007 -63.803   0.005
  0.037  -0.005   0.004   0.004 -73.188  -0.006   0.005 -63.818
  0.019  -0.002   0.005   0.007  -0.006 -73.173   0.007  -0.006
  0.014  -0.004  -0.005 -63.803   0.005   0.007 -55.684   0.006
  0.031  -0.003   0.005   0.005 -63.818  -0.006   0.006 -55.696
  0.017  -0.001   0.004   0.007  -0.006 -63.807   0.007  -0.006
  0.015   0.003   0.001   8.618  -0.022  -0.008   5.057  -0.023
  0.014  -0.006   0.016  -0.022   8.604   0.005  -0.023   5.045
  0.005  -0.005   0.008  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.027   0.016   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
 -0.000  -0.002  -0.006  -0.009  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.019  -0.015  -0.001  -0.015  -0.013
  0.013  -0.003  -0.006   0.010  -0.024   0.004   0.009  -0.020
  0.001   0.001   0.005  -0.001  -0.009  -0.020  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.004   0.001   0.003   0.002   0.000
 -0.031  -0.015   0.010   0.006   0.005   0.001   0.003   0.005
 -0.014  -0.003   0.001   0.000   0.007  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.006   0.000  -0.000
  0.003   0.003  -0.002  -0.002  -0.000   0.004  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.017   0.003   0.000  -0.019
 -0.000   0.000   0.000   0.010   0.004  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.013   0.003   0.007   0.014   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.075  16.004 -16.304   0.021   0.037   0.019   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.006  -0.002  -0.006  -0.004
-16.304  -6.566  15.461   0.009   0.007   0.002   0.000   0.006
  0.021  -0.006   0.009 -73.121   0.027   0.021 -63.757   0.023
  0.037  -0.006   0.007   0.027 -73.131  -0.016   0.023 -63.766
  0.019  -0.002   0.002   0.021  -0.016 -73.123   0.017  -0.013
  0.019  -0.006   0.000 -63.757   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.766  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.759   0.014  -0.011
  0.031   0.005  -0.041   8.714   0.017   0.013   5.126   0.013
  0.018  -0.004   0.011   0.017   8.721  -0.008   0.013   5.133
  0.003  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.029  -0.007   0.018   0.028   0.021  -0.000   0.025   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.000  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.000  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.006   0.010  -0.021
  0.015  -0.003   0.004   0.000  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.005   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.007   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.037  -0.001  -0.145   0.006   0.040   0.155  -0.008  -0.043  -0.004   0.000   0.001  -0.022  -0.052  -0.004   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.145   0.000   1.998   0.018  -0.011  -0.022  -0.020   0.012   0.001   0.000  -0.000   0.037   0.022  -0.023   0.001
  0.000   0.006   0.000   0.018   2.021   0.000  -0.020  -0.047  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.040  -0.000  -0.011   0.000   1.977   0.012  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.155  -0.000  -0.022  -0.020   0.012   0.052   0.021  -0.013  -0.001  -0.001   0.000  -0.040  -0.024   0.025  -0.001
 -0.000  -0.008  -0.000  -0.020  -0.047  -0.001   0.021   0.081   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.043  -0.000   0.012  -0.001   0.001  -0.013   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.007  -0.044
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.037   0.002  -0.003  -0.040  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.052  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.004  -0.000  -0.023   0.039   0.006   0.025  -0.043  -0.007  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018   0.000   0.001   0.050   0.041  -0.001  -0.054  -0.044   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.025   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.000   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   0.000
 -0.000  -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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.146   0.028  -0.027  -0.159  -0.031   0.030   0.004   0.001  -0.001  -0.034  -0.064  -0.019   0.021
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.146  -0.000  -0.019  -0.002   0.007   0.024   0.004  -0.007  -0.000   0.000   0.000  -0.009   0.011  -0.005  -0.002
  0.000   0.028  -0.000  -0.002  -0.002  -0.000   0.004   0.007  -0.000   0.000   0.001  -0.000  -0.001   0.037   0.007  -0.009
  0.000  -0.027  -0.000   0.007  -0.000   0.003  -0.007  -0.000   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.003   0.002
  0.000  -0.159   0.000   0.024   0.004  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.010  -0.012   0.005   0.003
 -0.000  -0.031   0.000   0.004   0.007  -0.000  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.040  -0.008   0.010
 -0.000   0.030  -0.000  -0.007  -0.000   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.003   0.004  -0.002
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.009  -0.001   0.018   0.010   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.064   0.000   0.011   0.037  -0.003  -0.012  -0.040   0.003   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.019   0.000  -0.005   0.007  -0.003   0.005  -0.008   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.021  -0.000  -0.002  -0.009   0.002   0.003   0.010  -0.002  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.003   0.004   0.034   0.003  -0.004  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
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  0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.000   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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
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  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2717: real time      0.2723
    STRESS:  cpu time      2.8683: real time      2.8760
    FORCOR:  cpu time      0.4305: real time      0.4317
    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   992.83757   992.83757   992.83757
  Ewald     186.21543 -2479.53294 -3412.02187 -1640.28816  -380.95544 -2991.98714
  Hartree 23055.33964 20885.37585 19970.08072 -1555.53286  -340.22004 -2883.72354
  E(xc)   -4580.24631 -4580.19869 -4579.13710     0.02455     0.22202    -0.26350
  Local  -38620.18851-33790.35199-31940.03724  3197.01876   720.61209  5876.11942
  n-local   440.62292   424.91597   412.45684     0.01775    -2.28592     2.65960
  augment  3754.82766  3755.15880  3756.69746     0.30784     0.19747    -0.61035
  Kinetic 14771.30794 14792.79620 14799.20737    -1.76781     2.17431    -2.94107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.71634     1.00077     0.08375    -0.21993    -0.25551    -0.74658
  in kB       0.49780     0.69546     0.05820    -0.15283    -0.17756    -0.51881
  external pressure =        0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.55
      direct lattice vectors                 reciprocal lattice vectors
    13.852950354  0.127727504  0.076337199     0.071800269  0.041939419 -0.000031135
    -6.812684089 11.663213457 -0.133257590    -0.000790538  0.085286555  0.000757800
     0.079396442 -0.125388874 14.194708981    -0.000393553  0.000575112  0.070456066

  length of vectors
    13.853749499 13.507811452 14.195484818     0.083151635  0.085293585  0.070459513


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.269E+03 -.833E+03   0.629E+03 -.264E+03 0.835E+03   0.696E+00 -.562E+01 -.154E+01
   0.234E+03 -.746E+02 0.267E+03   -.233E+03 0.786E+02 -.261E+03   -.910E+00 -.417E+01 -.681E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.148E+01 -.866E+01 -.767E+01
   -.141E+03 -.281E+03 0.223E+03   0.140E+03 0.283E+03 -.222E+03   0.939E+00 -.247E+01 -.127E+01
   0.249E+03 0.166E+03 0.915E+02   -.247E+03 -.169E+03 -.949E+02   -.117E+01 0.237E+01 0.311E+01
   -.423E+02 -.244E+03 -.254E+03   0.404E+02 0.243E+03 0.254E+03   0.205E+01 0.314E+00 -.700E+00
   0.338E+03 0.767E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.910E+01 0.946E+01 0.266E+01
   -.117E+02 0.322E+03 0.285E+03   0.236E+01 -.316E+03 -.276E+03   0.947E+01 -.602E+01 -.887E+01
   -.318E+02 0.355E+03 0.226E+03   0.321E+02 -.354E+03 -.224E+03   -.507E+00 -.604E+00 -.189E+01
   -.201E+03 -.136E+03 0.980E+02   0.200E+03 0.128E+03 -.996E+02   0.603E+00 0.763E+01 0.168E+01
   0.938E+01 0.261E+03 0.250E+03   -.272E+00 -.264E+03 -.245E+03   -.894E+01 0.356E+01 -.530E+01
   -.260E+03 0.643E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.534E+00 0.317E+01 0.738E+01
   0.169E+01 -.274E+03 -.193E+03   -.601E+01 0.270E+03 0.196E+03   0.418E+01 0.391E+01 -.263E+01
   -.158E+02 0.222E+03 0.224E+03   0.108E+02 -.221E+03 -.224E+03   0.497E+01 -.864E+00 0.269E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.106E+01 0.413E+01 0.295E+01
   0.196E+02 0.285E+03 0.247E+03   -.165E+02 -.290E+03 -.249E+03   -.313E+01 0.437E+01 0.155E+01
   -.957E+02 0.280E+02 -.234E+03   0.935E+02 -.287E+02 0.239E+03   0.214E+01 0.667E+00 -.525E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.181E+03   0.320E-01 0.143E+01 0.616E+01
   0.263E+03 -.229E+02 0.273E+03   -.264E+03 0.257E+02 -.262E+03   0.957E+00 -.277E+01 -.109E+02
   0.240E+03 -.722E+02 0.108E+03   -.239E+03 0.776E+02 -.115E+03   -.938E+00 -.526E+01 0.631E+01
   -.504E+02 -.301E+03 -.184E+03   0.389E+02 0.300E+03 0.186E+03   0.116E+02 0.219E+00 -.281E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.148E+03   0.264E+01 -.799E+01 -.377E+01
   -.193E+02 -.292E+03 -.217E+03   0.233E+02 0.291E+03 0.213E+03   -.403E+01 0.108E+01 0.396E+01
   0.122E+03 0.347E+02 -.612E+02   -.123E+03 -.292E+02 0.608E+02   0.394E+00 -.574E+01 0.600E+00
   0.753E+02 0.104E+03 -.468E+02   -.723E+02 -.109E+03 0.442E+02   -.284E+01 0.484E+01 0.315E+01
   -.728E+02 -.166E+03 -.453E+02   0.775E+02 0.168E+03 0.413E+02   -.464E+01 -.193E+01 0.434E+01
   0.904E+02 -.904E+02 0.118E+03   -.906E+02 0.904E+02 -.116E+03   0.973E-02 -.772E-01 -.293E+01
   0.896E+02 -.825E+02 0.113E+03   -.891E+02 0.829E+02 -.118E+03   -.685E+00 -.715E+00 0.533E+01
   -.625E+02 0.344E+02 -.114E+03   0.643E+02 -.326E+02 0.119E+03   -.169E+01 -.121E+01 -.576E+01
   -.113E+03 0.872E+02 -.913E+02   0.113E+03 -.866E+02 0.896E+02   0.174E+00 -.517E+00 0.180E+01
   -.657E+02 0.915E+02 -.125E+03   0.656E+02 -.927E+02 0.124E+03   0.157E+00 0.144E+01 0.149E+01
   0.130E+03 0.103E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.448E+01 0.622E+00 -.249E+01
   -.100E+03 -.534E+02 0.984E+02   0.973E+02 0.577E+02 -.968E+02   0.366E+01 -.460E+01 -.156E+01
   -.102E+03 -.355E+02 0.497E+02   0.107E+03 0.329E+02 -.487E+02   -.564E+01 0.303E+01 -.627E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.638E+02   -.931E+00 -.145E+01 0.159E+01
   0.688E+02 -.687E+02 0.109E+03   -.682E+02 0.632E+02 -.114E+03   -.545E+00 0.578E+01 0.508E+01
   0.102E+03 0.600E+02 -.550E+02   -.101E+03 -.607E+02 0.592E+02   -.114E+01 0.621E+00 -.465E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.289E+01 -.381E+01
   -.200E+03 0.229E+03 -.995E+02   0.216E+03 -.246E+03 0.961E+02   -.168E+02 0.170E+02 0.330E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.556E+01 0.227E+02
   0.253E+03 0.203E+02 0.350E+03   -.258E+03 -.737E+01 -.377E+03   0.464E+01 -.132E+02 0.268E+02
   -.151E+02 -.895E+02 -.260E+03   0.396E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.985E+02 -.264E+03   -.304E+02 0.181E+02 0.816E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.174E+01
   0.169E+03 -.217E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.274E+01
   -.196E+03 -.152E+03 -.597E+02   0.202E+03 0.139E+03 0.706E+02   -.538E+01 0.129E+02 -.110E+02
   -.667E+02 -.134E+03 0.318E+03   0.883E+02 0.120E+03 -.340E+03   -.218E+02 0.137E+02 0.228E+02
   0.854E+02 0.963E+02 -.317E+03   -.107E+03 -.812E+02 0.340E+03   0.219E+02 -.155E+02 -.231E+02
   -.307E+02 0.145E+03 0.283E+03   0.450E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.481E+02 0.137E+03 -.324E+03   -.693E+02 -.131E+03 0.349E+03   0.213E+02 -.655E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.536E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.104E+02 -.194E+02
   -.712E+02 0.162E+03 0.286E+03   0.532E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.233E+02
   -.897E+01 -.248E+03 -.442E+02   -.158E+01 0.257E+03 0.500E+02   0.105E+02 -.889E+01 -.578E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.500E+02 0.218E+03   -.410E+03 0.359E+02 -.227E+03   0.281E+02 0.143E+02 0.935E+01
   -.126E+03 0.369E+03 0.173E+01   0.151E+03 -.386E+03 0.110E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.304E+03 0.135E+02   0.383E+03 0.328E+03 0.222E+01   -.106E+02 -.236E+02 -.159E+02
   0.342E+03 0.835E+02 0.127E+03   -.369E+03 -.107E+03 -.123E+03   0.264E+02 0.240E+02 -.452E+01
   -.196E+03 0.200E+03 0.130E+03   0.233E+03 -.205E+03 -.135E+03   -.379E+02 0.509E+01 0.447E+01
   0.449E+03 0.661E+01 -.185E+03   -.471E+03 -.799E+01 0.198E+03   0.225E+02 0.126E+01 -.129E+02
   -.234E+02 0.401E+03 -.132E+03   0.411E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.843E+02 -.375E+03 0.525E+02   -.107E+03 0.390E+03 -.686E+02   0.230E+02 -.153E+02 0.161E+02
   -.292E+03 0.841E+02 -.733E+02   0.318E+03 -.712E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.167E+03 -.354E+03 -.325E+02   -.199E+03 0.369E+03 0.248E+02   0.322E+02 -.154E+02 0.781E+01
   0.421E+02 -.333E+03 0.110E+03   -.659E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.732E+01
   -.376E+03 0.313E+02 -.325E+02   0.403E+03 -.123E+02 0.223E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.110E+02   -.422E+03 -.318E+03 -.145E+02   0.554E+01 0.302E+02 0.345E+01
   0.523E+02 0.214E+03 0.109E+03   -.508E+02 -.219E+03 -.117E+03   -.152E+01 0.532E+01 0.829E+01
   0.558E+02 0.155E+03 0.160E+03   -.770E+02 -.144E+03 -.158E+03   0.209E+02 -.105E+02 -.129E+01
   -.919E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.810E+01 -.194E+02
   -.855E+02 -.305E+03 -.396E+03   0.883E+02 0.320E+03 0.415E+03   -.289E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.255E+02 0.177E+03 0.345E+03   -.503E+02 -.185E+03 -.370E+03   0.250E+02 0.758E+01 0.254E+02
   -.335E+02 -.242E+03 0.400E+03   0.402E+02 0.241E+03 -.431E+03   -.681E+01 0.105E+01 0.308E+02
   0.677E+01 0.299E+03 -.212E+03   -.112E+02 -.298E+03 0.242E+03   0.442E+01 -.107E+01 -.297E+02
   0.488E+02 0.321E+03 0.363E+03   -.517E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.277E+03 -.234E+01 -.292E+03   -.285E+03 -.212E+02 0.316E+03   0.775E+01 0.236E+02 -.240E+02
   -.111E+03 -.883E+02 0.284E+03   0.131E+03 0.643E+02 -.305E+03   -.193E+02 0.238E+02 0.207E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.243E+02 0.896E+01 0.272E+02
   -.265E+02 -.192E+03 -.321E+03   0.505E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.921E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.787E+01 0.139E+02 0.238E+02
   0.226E+03 -.370E+02 0.299E+03   -.224E+03 0.616E+02 -.313E+03   -.241E+01 -.246E+02 0.144E+02
   -.136E+03 -.980E+01 -.379E+03   0.134E+03 -.126E+02 0.403E+03   0.206E+01 0.222E+02 -.241E+02
   0.206E+03 -.437E+02 0.237E+03   -.201E+03 0.696E+02 -.245E+03   -.488E+01 -.259E+02 0.775E+01
   0.189E+03 0.886E+02 0.329E+03   -.186E+03 -.772E+02 -.347E+03   -.288E+01 -.113E+02 0.181E+02
   -.165E+03 0.212E+02 -.328E+03   0.155E+03 -.453E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.680E+02 -.252E+03   0.271E+03 -.930E+02 0.264E+03   0.515E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.186E+02   -.209E+03 0.423E+03 0.228E+02   0.102E+02 -.213E+02 -.409E+01
   0.155E+03 -.394E+03 0.570E+02   -.160E+03 0.416E+03 -.599E+02   0.541E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.371E+02   -.102E+03 -.226E+03 0.144E+02   -.146E+01 0.874E+01 0.226E+02
   -.117E+03 -.553E+02 -.196E+03   0.113E+03 0.537E+02 0.192E+03   0.422E+01 0.159E+01 0.404E+01
   0.981E+02 0.179E+03 -.405E+02   -.102E+03 -.176E+03 0.137E+02   0.364E+01 -.317E+01 0.265E+02
   0.345E+03 0.327E+03 0.659E+02   -.363E+03 -.340E+03 -.763E+02   0.186E+02 0.136E+02 0.106E+02
   -.334E+03 -.562E+02 -.709E+02   0.356E+03 0.673E+02 0.486E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.132E+02 0.240E+02
   0.621E+02 -.331E+03 -.514E+02   -.660E+02 0.351E+03 0.253E+02   0.397E+01 -.206E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.833E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.477E+02   -.477E+02 -.191E+03 -.217E+02   -.441E+01 0.710E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.120E+02 -.401E+01
   0.326E+03 -.199E+02 0.342E+02   -.358E+03 0.204E+02 -.373E+02   0.325E+02 -.496E+00 0.327E+01
   -.264E+03 0.477E+03 -.110E+03   0.275E+03 -.501E+03 0.118E+03   -.111E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.441E+02   0.181E+03 -.498E+03 0.501E+02   -.672E+01 0.240E+02 -.605E+01
   -.194E+03 -.206E+03 0.893E+02   0.207E+03 0.209E+03 -.651E+02   -.130E+02 -.365E+01 -.245E+02
   -.175E+03 -.267E+03 0.372E+02   0.181E+03 0.284E+03 -.145E+02   -.627E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.650E+02   0.629E+02 0.151E+03 -.459E+02   0.457E+01 0.528E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.220E+02 -.484E+01 0.188E+02   -.604E-12 0.190E-11 -.128E-12   0.225E+02 0.482E+01 -.191E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69749      3.75516      9.31500         0.178357     -0.111551      0.219146
     -1.28831      2.57474     12.54421        -0.123030     -0.174016      0.003431
     12.25044      2.85351      1.48535         0.006153     -0.071545     -0.155199
      3.12167      7.68311      7.84879        -0.126298      0.111710      0.007132
      3.99541      3.85091      6.25141         0.058111      0.092642     -0.245564
     -1.24463     10.37160     10.94524         0.107003      0.009585     -0.025164
      5.16341      9.16632      1.39941        -0.010566      0.085834     -0.140023
      8.33380      1.38973      3.09323         0.156115     -0.021094      0.039476
      8.66771      8.85829     12.81584        -0.219671      0.020154     -0.119357
     -3.71245     11.34771     12.81672        -0.069841     -0.011759      0.018955
      5.59306      8.80149     12.57455         0.161143      0.031703     -0.175228
      8.34443      9.14680      1.54252        -0.020793      0.020143      0.022709
      1.50778      2.73628      1.63551        -0.156074     -0.076884     -0.018212
     -1.39547      5.13326      7.70448        -0.031257      0.003351     -0.010504
      9.80815      4.08827      3.23780        -0.018891     -0.013801      0.028025
      5.37865      1.28518      3.04413        -0.105342     -0.070790      0.026266
      1.73831      5.04623     10.99496         0.000600     -0.025928     -0.020517
      8.64765      1.14411      6.11326         0.009619      0.001317      0.016857
     -1.38627     10.47958      7.88650         0.018933      0.035964      0.028596
      5.34886      6.77773      3.22978        -0.027972      0.114742     -0.022015
      1.77870     10.45655     10.94818         0.072379      0.029247      0.017842
     -2.73697      7.74806     10.84730         0.058233      0.004792     -0.052330
      8.57086      6.44859      6.42802         0.037368     -0.002379      0.011626
     -1.33860      5.04635     10.92469        -0.189444     -0.017863      0.126827
      5.59245      1.33920      6.28503         0.282166     -0.302460      0.399898
      5.52008      6.59555      6.41154         0.216243      0.160170      0.115851
     -2.94635      7.73290      7.71221        -0.178747     -0.137024      0.014139
      3.81487      3.96602      3.15038        -0.156566     -0.335875     -0.138341
      3.20808      7.73013     11.01142         0.112634      0.667103      0.131837
     10.18214      3.90254      6.33611        -0.023851      0.097449     -0.010126
      2.98005      0.03317      1.82312         0.074071      0.205567     -0.166395
      1.67937      5.04200      7.73527        -0.152977      0.392086      0.111849
      1.73307     10.30611      7.73135         0.397614     -0.033350      0.135322
      1.79664      2.48194     12.64374        -0.207335      0.324270      0.423371
      8.34919      6.65577      3.21807         0.145362      0.052940      0.129486
     11.03026      0.00069     12.51663         0.117469     -0.025812      0.059891
     10.72327      0.27934      1.32660         0.308426     -0.124691     -0.244586
     11.96268      1.17140      1.42995        -0.035004     -0.000745     -0.005644
     -1.33643      8.75137     10.76892        -0.030602     -0.028258     -0.018838
      0.07985      5.25084     11.45112         0.053150      0.009999      0.036713
     -1.91327      6.69904      7.19171         0.029355      0.002928     -0.018538
      2.24696      6.43048      7.27840        -0.120010     -0.266102      0.004584
      7.03156      1.56151      6.73137        -0.221396      0.007372     -0.040919
      5.20053     10.55240     12.25495        -0.022638      0.012120     -0.019972
      6.67022      9.62139      1.59725        -0.000542      0.001793      0.010693
     -5.10063     10.35327     12.85616         0.048805      0.030701      0.021207
      8.50013      2.96811      3.25494         0.014191      0.042544      0.000080
      4.91881      5.15771      6.52865        -0.070973     -0.121656     -0.033069
      4.73566      2.88637      2.61450        -0.145173      0.250804      0.049470
      2.33850      8.87515     11.49243         0.212072     -0.340598     -0.081437
      0.28580     10.06109      7.40136        -0.303339     -0.036853     -0.053016
      9.16961      4.89106      6.95218         0.027232     -0.033278      0.001494
      0.27279      2.26627     12.26317         0.082684     -0.014432     -0.045025
      2.03526      1.19472      2.19365         0.027679     -0.052380      0.007019
      6.93615      6.34872      2.69725        -0.063354     -0.033606     -0.046832
     11.08544      3.51160      2.27408        -0.054664      0.029720      0.023731
     -2.33682     10.91032     11.95930        -0.009518      0.011351      0.000178
     -1.83716      3.65859     11.47448         0.010550      0.145214     -0.104290
     11.50892      3.99299      7.09918         0.032908      0.014427      0.020222
      4.64086      7.50024      7.33056         0.215442     -0.103665     -0.112111
      4.97323      0.09972      6.88275         0.053362      0.182918     -0.102124
      4.66264      7.92076     11.33371        -0.193533     -0.072557     -0.069292
      4.64313      8.13926      2.50754         0.001078     -0.110858      0.064256
      4.18943      0.07541      2.76417         0.063706      0.032931      0.033279
     -4.24860      7.58786      6.90542         0.087936      0.038773      0.039273
      2.30705      3.62965     11.77709         0.022748      0.032956     -0.041518
      2.43372      3.92845      2.53099         0.276237      0.096502      0.126397
      3.02148     11.60126     11.48580        -0.145732     -0.025517     -0.101512
      8.72784      8.08472      2.91423        -0.029997     -0.047993     -0.000208
      2.34987     11.46289      6.98460        -0.024323     -0.027918      0.020330
      2.57461      3.98709      7.04647         0.047679     -0.153205     -0.039501
     -4.08482      8.18784     11.72293         0.026139      0.002892      0.010450
      9.51234      0.86393      1.97734        -0.322077      0.157680      0.194078
     -0.15318      2.93306      1.97276         0.131397      0.011263      0.039639
      0.23338     10.79556     11.46960        -0.096017      0.008599      0.010540
     -2.26970      6.10687     11.40968         0.058207     -0.059926     -0.018570
      0.29003      4.90825      7.19287         0.093670     -0.038139     -0.012239
      2.52228      9.02290      7.21071        -0.038469      0.058423      0.041844
      4.75214      2.56810      6.85926        -0.031610      0.025491      0.072641
      7.19944      8.46297     12.25417         0.000736      0.032206      0.040125
      4.19915     10.56014      1.70566        -0.000328     -0.004833      0.013539
      2.53565      1.25036     12.28449         0.175723     -0.317395     -0.087205
      9.33311      5.65504      2.63162        -0.029340      0.019888     -0.014192
      6.89625      6.59908      7.01801        -0.294101     -0.001054     -0.065735
      6.94038      0.98552      2.44193        -0.006023     -0.027048     -0.050126
     -2.39444      9.12341      7.46566         0.043666      0.107563     -0.012842
      2.68353      6.40049     11.49521        -0.107217     -0.260301      0.085645
      4.38574      5.34541      3.03965         0.026451      0.076978      0.023553
     11.73673      1.34275     12.25510         0.071985      0.130767      0.016192
     -4.54405     10.39808      1.91314        -0.072840     -0.148347      0.004025
      9.67118      2.48261      6.50289        -0.016077     -0.054881      0.000014
     -1.59899      3.03173     14.02288         0.019114      0.017315      0.085763
     -1.45037     11.04431      9.47108         0.009117      0.010980     -0.027157
     -1.31111      4.90094      9.41655         0.019233      0.007273     -0.115215
      3.08247      7.67587      9.43529        -0.020027     -0.027168     -0.007170
      5.45668      1.41513      4.80080        -0.037628      0.033788     -0.369911
      4.85905      8.58580     14.10806        -0.030807      0.012063      0.221600
      3.48390      0.24681      0.39956        -0.029282     -0.001552      0.158354
     10.42956      4.26605      4.88173         0.002254      0.002936      0.000572
      5.39061      7.06617      4.99768         0.005390     -0.000842      0.092582
     -3.23851      7.43099      9.16620         0.005227      0.009276     -0.021040
      1.79143      4.90465      9.22906        -0.011023      0.004647     -0.006481
      3.60850      3.68855      4.70516        -0.002221     -0.018915      0.138155
     10.41387      0.08379     13.98255        -0.006909     -0.022904      0.090868
      8.79556      8.36375      0.09990         0.015030     -0.050478      0.070271
      8.64835      0.64344      4.47985        -0.011504      0.004411     -0.048882
      2.02500     10.40767      9.21035        -0.040600     -0.003652     -0.153817
      1.85939      2.87605     14.11403        -0.014491     -0.073302     -0.343575
      8.32074      6.45803      4.74323        -0.020111     -0.001078     -0.126341
 -----------------------------------------------------------------------------------
    total drift:                                0.529364     -0.016460     -0.335370


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.94769115 eV

  energy  without entropy=    -1004.94769115  energy(sigma->0) =    -1004.94769115
 
 d Force = 0.3049114E+00[ 0.119E+00, 0.491E+00]  d Energy = 0.3131814E+00-0.827E-02
 d Force =-0.3136900E+02[-0.327E+02,-0.300E+02]  d Ewald  =-0.3153231E+02 0.163E+00


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


    POTLOK:  cpu time      2.3066: real time      2.3125


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


 stress matrix after NEB project (eV)
      0.71634     -0.22144     -0.74658
     -0.21993      1.00077     -0.25612
     -0.74655     -0.25551      0.08375
  FORCES: max atom, RMS     0.689271    0.208346
  FORCE total and by dimension    2.175194    0.667103
  Stress total and by dimension    1.692546    1.000769


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


    WAVPRE:  cpu time      0.0191: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46709.69 KBytes
  max/ min on nodes  :       1816.84       1027.12

    ORTHCH:  cpu time      0.1828: real time      0.1832
    POTLOK:  cpu time      2.4062: real time      2.4126
    EDDIAG:  cpu time      0.5136: real time      0.5148
     LOOP+:  cpu time    282.1513: real time    282.9015


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.9573: real time      2.9652
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9648: real time      2.9726

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.5459632E-02  (-0.1307368E-01)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2256957 magnetization       0.0701193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.02766982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52689653
  PAW double counting   =     84607.77011248   -92040.71613710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.24573614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95314764 eV

  energy without entropy =    -1004.95314764  energy(sigma->0) =    -1004.95314764


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




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


    TRIAL :  cpu time      3.3455: real time      3.3544
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3468: real time      3.3558

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5517843E-03  (-0.5517843E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2256957 magnetization       0.0701193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.02766982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52689653
  PAW double counting   =     84607.77011248   -92040.71613710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.24628792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95369943 eV

  energy without entropy =    -1004.95369943  energy(sigma->0) =    -1004.95369943


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




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


    TRIAL :  cpu time      3.2328: real time      3.2417
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2342: real time      3.2432

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.4184031E-04  (-0.4184011E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2256957 magnetization       0.0701193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.02766982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52689653
  PAW double counting   =     84607.77011248   -92040.71613710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.24632976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95374127 eV

  energy without entropy =    -1004.95374127  energy(sigma->0) =    -1004.95374127


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




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


    TRIAL :  cpu time      2.5344: real time      2.5410
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5356: real time      2.5423

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.3054316E-05  (-0.3054196E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2256957 magnetization       0.0701193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.02766982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52689653
  PAW double counting   =     84607.77011248   -92040.71613710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.24633282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95374432 eV

  energy without entropy =    -1004.95374432  energy(sigma->0) =    -1004.95374432


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




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


    TRIAL :  cpu time      2.2408: real time      2.2467
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1433: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      2.3854: real time      2.3922

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4409521E-06  (-0.4417101E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2372229 magnetization       0.0693192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.02766982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52689653
  PAW double counting   =     84607.77011248   -92040.71613710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.24633326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95374476 eV

  energy without entropy =    -1004.95374476  energy(sigma->0) =    -1004.95374476


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.7463: real time      1.7509
    TRIAL :  cpu time      1.8996: real time      1.9050
    CORREC:  cpu time      3.1340: real time      3.1425
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.3918: real time      7.4118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4754177E-03  (-0.4254732E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2347269 magnetization       0.0692325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63912.68235575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62322602
  PAW double counting   =     84603.27120326   -92036.52815654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.37657276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95326934 eV

  energy without entropy =    -1004.95326934  energy(sigma->0) =    -1004.95326934


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4924
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.9271: real time      1.9326
    CORREC:  cpu time      3.2981: real time      3.3072
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.7083: real time      7.7293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4393072E-04  (-0.3509838E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2339943 magnetization       0.0692074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63912.17529184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59224685
  PAW double counting   =     84604.11584848   -92037.31049802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21736.91500516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95331327 eV

  energy without entropy =    -1004.95331327  energy(sigma->0) =    -1004.95331327


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8464: real time      1.8512
    TRIAL :  cpu time      1.9041: real time      1.9095
    CORREC:  cpu time      3.3280: real time      3.3369
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.6846: real time      7.7054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241207E-04  (-0.1880240E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2326076 magnetization       0.0693166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.99855929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57734401
  PAW double counting   =     84604.93421527   -92038.18551554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.02020656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95333569 eV

  energy without entropy =    -1004.95333569  energy(sigma->0) =    -1004.95333569


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4666
    SETDIJ:  cpu time      1.8904: real time      1.8953
    TRIAL :  cpu time      1.9265: real time      1.9319
    CORREC:  cpu time      3.3044: real time      3.3132
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.7318: real time      7.7530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944619E-04  (-0.1595697E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2327269 magnetization       0.0693553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.67146339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55969731
  PAW double counting   =     84605.19076332   -92038.38663727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.38510153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95335513 eV

  energy without entropy =    -1004.95335513  energy(sigma->0) =    -1004.95335513


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4642
    SETDIJ:  cpu time      1.8436: real time      1.8482
    TRIAL :  cpu time      1.9009: real time      1.9063
    CORREC:  cpu time      3.1871: real time      3.1959
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      7.5713: real time      7.5920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514393E-04  (-0.1436822E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2325175 magnetization       0.0692949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.59299047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55229482
  PAW double counting   =     84605.69050326   -92038.96525498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37730933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95337028 eV

  energy without entropy =    -1004.95337028  energy(sigma->0) =    -1004.95337028


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4787
    SETDIJ:  cpu time      1.8462: real time      1.8510
    TRIAL :  cpu time      1.9387: real time      1.9441
    CORREC:  cpu time      3.2745: real time      3.2831
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.6817: real time      7.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2000523E-04  (-0.7783616E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2325880 magnetization       0.0692803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.43827075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54383316
  PAW double counting   =     84605.84633332   -92039.12957248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.51509995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95339028 eV

  energy without entropy =    -1004.95339028  energy(sigma->0) =    -1004.95339028


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4621
    SETDIJ:  cpu time      1.8411: real time      1.8459
    TRIAL :  cpu time      1.9353: real time      1.9408
    CORREC:  cpu time      3.3136: real time      3.3224
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.6956: real time      7.7168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9113486E-05  (-0.2122240E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2348795 magnetization       0.0690907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.44704985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54471288
  PAW double counting   =     84605.79103114   -92039.06974435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.51173563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95339940 eV

  energy without entropy =    -1004.95339940  energy(sigma->0) =    -1004.95339940


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4624
    SETDIJ:  cpu time      1.9354: real time      1.9405
    TRIAL :  cpu time      2.1022: real time      2.1082
    CORREC:  cpu time      3.2768: real time      3.2855
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.9245: real time      7.9465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4828372E-04  (-0.8162696E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349534 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.78515540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56977615
  PAW double counting   =     84604.70047611   -92037.94266525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.23516914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95335111 eV

  energy without entropy =    -1004.95335111  energy(sigma->0) =    -1004.95335111


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4700
    SETDIJ:  cpu time      1.9084: real time      1.9131
    TRIAL :  cpu time      1.9109: real time      1.9163
    CORREC:  cpu time      3.2092: real time      3.2180
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6569: real time      7.6777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7890379E-04  (-0.4894699E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349513 magnetization       0.0692226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.79371621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56984259
  PAW double counting   =     84604.74665457   -92037.99940010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.21619729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95343002 eV

  energy without entropy =    -1004.95343002  energy(sigma->0) =    -1004.95343002


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4793
    SETDIJ:  cpu time      1.8553: real time      1.8602
    TRIAL :  cpu time      2.0386: real time      2.0443
    CORREC:  cpu time      3.2811: real time      3.2899
    EDDIAG:  cpu time      0.5103: real time      0.5118
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      8.3066: real time      8.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3421766E-05  (-0.7441330E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349438 magnetization       0.0692591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.78133265
  Ewald energy   TEWEN  =     -5703.31878783
  -Hartree energ DENC   =    -63911.78569846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56928762
  PAW double counting   =     84604.78185557   -92038.03854490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.21971968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95343344 eV

  energy without entropy =    -1004.95343344  energy(sigma->0) =    -1004.95343344


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


  average scaling for gradient   0.4934


 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 -86.5699       2 -54.1851       3 -52.7511       4 -54.9994       5 -55.1823
       6 -50.7712       7 -51.9558       8 -52.2817       9 -50.2512      10-103.9152
      11-104.6846      12-104.0008      13-105.3712      14-106.1460      15-104.7627
      16-105.3559      17-106.4948      18-105.5965      19-105.2613      20-105.5617
      21-105.4176      22-104.1803      23-105.8668      24 -85.3652      25 -85.5142
      26 -86.4593      27 -84.6376      28 -85.5539      29 -85.5781      30 -84.8142
      31 -84.0084      32 -86.7157      33 -85.5107      34 -85.2356      35 -84.2999
      36 -86.0203      37 -86.2023      38-126.3696      39-122.9049      40-125.7004
      41-125.1288      42-127.4798      43-125.5308      44-125.5875      45-123.3561
      46-122.4819      47-123.7744      48-127.4740      49-125.4732      50-125.4758
      51-125.5261      52-125.1266      53-126.3876      54-124.5216      55-124.7695
      56-124.0595      57-122.7195      58-126.3868      59-125.1764      60-127.2875
      61-125.3980      62-125.3128      63-123.7872      64-124.4516      65-124.9889
      66-125.5759      67-125.4263      68-125.7717      69-124.2838      70-125.4780
      71-127.5008      72-122.5414      73-126.3284      74-124.1825      75-123.1230
      76-124.9989      77-126.3865      78-126.7487      79-126.9462      80-122.6236
      81-126.1009      82-124.8745      83-124.5016      84-126.1066      85-123.8502
      86-124.9547      87-125.8591      88-125.6583      89-126.8148      90-124.2053
      91-125.1770      92-125.5986      93-123.0731      94-125.7119      95-127.0040
      96-125.5801      97-123.5962      98-124.1614      99-124.8880     100-126.1371
     101-124.5702     102-126.6736     103-126.8668     104-127.2566     105-122.2998
     106-123.9807     107-125.5894     108-125.3799     109-124.9287
 
 
 
 E-fermi :   0.2420     XC(G=0):  -6.6636     alpha+bet : -6.0993

 Fermi energy:         0.2420059193

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1392      1.00000
      2    -140.9462      1.00000
      3    -140.1344      1.00000
      4    -138.6842      1.00000
      5    -138.2182      1.00000
      6    -137.8888      1.00000
      7    -136.7052      1.00000
      8    -136.1826      1.00000
      9    -113.8865      1.00000
     10    -107.3198      1.00000
     11    -106.9723      1.00000
     12    -106.6918      1.00000
     13    -106.4197      1.00000
     14    -106.3866      1.00000
     15    -106.2386      1.00000
     16    -106.1954      1.00000
     17    -106.1767      1.00000
     18    -106.0856      1.00000
     19    -105.5859      1.00000
     20    -105.5078      1.00000
     21    -105.0027      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3812      1.00000
     25     -95.3579      1.00000
     26     -95.3387      1.00000
     27     -95.1846      1.00000
     28     -95.1706      1.00000
     29     -95.1403      1.00000
     30     -94.3717      1.00000
     31     -94.3556      1.00000
     32     -94.3258      1.00000
     33     -92.9574      1.00000
     34     -92.8980      1.00000
     35     -92.8379      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9298      1.00000
     43     -90.9192      1.00000
     44     -90.9117      1.00000
     45     -90.4025      1.00000
     46     -90.3970      1.00000
     47     -90.3873      1.00000
     48     -69.8156      1.00000
     49     -69.7941      1.00000
     50     -69.7771      1.00000
     51     -67.0780      1.00000
     52     -67.0412      1.00000
     53     -67.0262      1.00000
     54     -66.7307      1.00000
     55     -66.6893      1.00000
     56     -66.6808      1.00000
     57     -66.4470      1.00000
     58     -66.4162      1.00000
     59     -66.3968      1.00000
     60     -66.1764      1.00000
     61     -66.1576      1.00000
     62     -66.1526      1.00000
     63     -66.1212      1.00000
     64     -66.1167      1.00000
     65     -66.0640      1.00000
     66     -65.9987      1.00000
     67     -65.9931      1.00000
     68     -65.9524      1.00000
     69     -65.9434      1.00000
     70     -65.9329      1.00000
     71     -65.9098      1.00000
     72     -65.9085      1.00000
     73     -65.8957      1.00000
     74     -65.8538      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3323      1.00000
     79     -65.3131      1.00000
     80     -65.2977      1.00000
     81     -65.2891      1.00000
     82     -65.2476      1.00000
     83     -65.1688      1.00000
     84     -64.7756      1.00000
     85     -64.7419      1.00000
     86     -64.6756      1.00000
     87     -64.5899      1.00000
     88     -64.5547      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4700      1.00000
     92     -64.4144      1.00000
     93     -26.2293      1.00000
     94     -25.9264      1.00000
     95     -25.8057      1.00000
     96     -25.2496      1.00000
     97     -25.1065      1.00000
     98     -24.9982      1.00000
     99     -24.8958      1.00000
    100     -24.8525      1.00000
    101     -24.8251      1.00000
    102     -24.5768      1.00000
    103     -24.3697      1.00000
    104     -24.1181      1.00000
    105     -23.9014      1.00000
    106     -23.8880      1.00000
    107     -23.7923      1.00000
    108     -23.7042      1.00000
    109     -23.6745      1.00000
    110     -23.4105      1.00000
    111     -23.3534      1.00000
    112     -23.2500      1.00000
    113     -23.1987      1.00000
    114     -23.1662      1.00000
    115     -23.1165      1.00000
    116     -23.0900      1.00000
    117     -23.0528      1.00000
    118     -22.9591      1.00000
    119     -22.9215      1.00000
    120     -22.8519      1.00000
    121     -22.8211      1.00000
    122     -22.5946      1.00000
    123     -22.4429      1.00000
    124     -22.4101      1.00000
    125     -22.3152      1.00000
    126     -22.2893      1.00000
    127     -22.2715      1.00000
    128     -22.2632      1.00000
    129     -22.2344      1.00000
    130     -22.1708      1.00000
    131     -22.0844      1.00000
    132     -22.0319      1.00000
    133     -22.0194      1.00000
    134     -22.0109      1.00000
    135     -21.9349      1.00000
    136     -21.7823      1.00000
    137     -21.7651      1.00000
    138     -21.7531      1.00000
    139     -21.5852      1.00000
    140     -21.5534      1.00000
    141     -21.4921      1.00000
    142     -21.3584      1.00000
    143     -21.2581      1.00000
    144     -21.2290      1.00000
    145     -21.1333      1.00000
    146     -21.0686      1.00000
    147     -20.9936      1.00000
    148     -20.9206      1.00000
    149     -20.8460      1.00000
    150     -20.8012      1.00000
    151     -20.6839      1.00000
    152     -20.3755      1.00000
    153     -20.3183      1.00000
    154     -20.1219      1.00000
    155     -19.9467      1.00000
    156     -19.9345      1.00000
    157     -19.8338      1.00000
    158     -19.5746      1.00000
    159     -19.2399      1.00000
    160     -19.0792      1.00000
    161     -18.9422      1.00000
    162     -18.7321      1.00000
    163     -18.6335      1.00000
    164     -18.4817      1.00000
    165     -14.7928      1.00000
    166     -14.4034      1.00000
    167     -13.8529      1.00000
    168     -13.6146      1.00000
    169     -13.3347      1.00000
    170     -12.7833      1.00000
    171     -12.5667      1.00000
    172     -12.5102      1.00000
    173     -12.3123      1.00000
    174     -12.1409      1.00000
    175     -11.9083      1.00000
    176     -11.6538      1.00000
    177     -11.5159      1.00000
    178     -11.4619      1.00000
    179     -11.2505      1.00000
    180     -11.1834      1.00000
    181     -11.1310      1.00000
    182     -10.9366      1.00000
    183     -10.7730      1.00000
    184     -10.6845      1.00000
    185     -10.5790      1.00000
    186     -10.5229      1.00000
    187     -10.3240      1.00000
    188     -10.2615      1.00000
    189     -10.1674      1.00000
    190     -10.0697      1.00000
    191      -9.9502      1.00000
    192      -9.8713      1.00000
    193      -9.8207      1.00000
    194      -9.7384      1.00000
    195      -9.7047      1.00000
    196      -9.6333      1.00000
    197      -9.5996      1.00000
    198      -9.5148      1.00000
    199      -9.4080      1.00000
    200      -9.3280      1.00000
    201      -9.1502      1.00000
    202      -9.0922      1.00000
    203      -9.0136      1.00000
    204      -8.9458      1.00000
    205      -8.8739      1.00000
    206      -8.8529      1.00000
    207      -8.8385      1.00000
    208      -8.7716      1.00000
    209      -8.7347      1.00000
    210      -8.6452      1.00000
    211      -8.5865      1.00000
    212      -8.4931      1.00000
    213      -8.4226      1.00000
    214      -8.3745      1.00000
    215      -8.3158      1.00000
    216      -8.2573      1.00000
    217      -8.1177      1.00000
    218      -8.0749      1.00000
    219      -8.0506      1.00000
    220      -8.0259      1.00000
    221      -7.9329      1.00000
    222      -7.9205      1.00000
    223      -7.7778      1.00000
    224      -7.7379      1.00000
    225      -7.6778      1.00000
    226      -7.6055      1.00000
    227      -7.5660      1.00000
    228      -7.5415      1.00000
    229      -7.4552      1.00000
    230      -7.3880      1.00000
    231      -7.3344      1.00000
    232      -7.2733      1.00000
    233      -7.2676      1.00000
    234      -7.2353      1.00000
    235      -7.1174      1.00000
    236      -7.0705      1.00000
    237      -7.0407      1.00000
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    239      -6.9729      1.00000
    240      -6.9335      1.00000
    241      -6.8366      1.00000
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    245      -6.6775      1.00000
    246      -6.6332      1.00000
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    250      -6.4140      1.00000
    251      -6.3568      1.00000
    252      -6.3452      1.00000
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    255      -6.2326      1.00000
    256      -6.1961      1.00000
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    260      -6.0981      1.00000
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    263      -5.9978      1.00000
    264      -5.9679      1.00000
    265      -5.9209      1.00000
    266      -5.8820      1.00000
    267      -5.8669      1.00000
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    269      -5.8012      1.00000
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    271      -5.7343      1.00000
    272      -5.6899      1.00000
    273      -5.6852      1.00000
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    286      -5.3260      1.00000
    287      -5.2918      1.00000
    288      -5.2585      1.00000
    289      -5.2136      1.00000
    290      -5.2070      1.00000
    291      -5.1784      1.00000
    292      -5.1716      1.00000
    293      -5.1250      1.00000
    294      -5.0877      1.00000
    295      -5.0553      1.00000
    296      -5.0444      1.00000
    297      -4.9891      1.00000
    298      -4.9648      1.00000
    299      -4.9521      1.00000
    300      -4.9278      1.00000
    301      -4.9191      1.00000
    302      -4.8982      1.00000
    303      -4.8860      1.00000
    304      -4.8689      1.00000
    305      -4.8028      1.00000
    306      -4.7499      1.00000
    307      -4.7207      1.00000
    308      -4.7042      1.00000
    309      -4.6142      1.00000
    310      -4.6006      1.00000
    311      -4.5820      1.00000
    312      -4.5541      1.00000
    313      -4.5378      1.00000
    314      -4.5091      1.00000
    315      -4.4594      1.00000
    316      -4.4388      1.00000
    317      -4.4054      1.00000
    318      -4.3919      1.00000
    319      -4.3756      1.00000
    320      -4.3496      1.00000
    321      -4.2931      1.00000
    322      -4.2771      1.00000
    323      -4.2564      1.00000
    324      -4.2052      1.00000
    325      -4.2019      1.00000
    326      -4.1800      1.00000
    327      -4.1563      1.00000
    328      -4.1444      1.00000
    329      -4.1200      1.00000
    330      -4.0803      1.00000
    331      -4.0326      1.00000
    332      -4.0149      1.00000
    333      -3.9275      1.00000
    334      -3.9027      1.00000
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    336      -3.8455      1.00000
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    345      -3.5479      1.00000
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    347      -3.4987      1.00000
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    370      -2.4995      1.00000
    371      -2.4357      1.00000
    372      -2.3016      1.00000
    373      -2.2671      1.00000
    374      -2.1427      1.00000
    375      -1.8280      1.00000
    376      -1.7187      1.00000
    377      -1.6820      1.00000
    378      -1.4526      1.00000
    379      -1.2740      1.00000
    380      -1.1207      1.00000
    381      -0.4219      1.00000
    382      -0.3815      1.00000
    383      -0.3691      1.00000
    384      -0.3345      1.00000
    385      -0.3164      1.00000
    386       1.1908      0.00000
    387       3.3553      0.00000
    388       3.9971      0.00000
    389       4.0915      0.00000
    390       4.3963      0.00000
    391       4.4243      0.00000
    392       4.7675      0.00000
    393       4.8484      0.00000
    394       4.9461      0.00000
    395       5.0188      0.00000
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    411       6.0287      0.00000
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    413       6.0892      0.00000
    414       6.1289      0.00000
    415       6.2209      0.00000
    416       6.2552      0.00000
    417       6.3297      0.00000
    418       6.3909      0.00000
    419       6.4342      0.00000
    420       6.4449      0.00000
    421       6.5048      0.00000
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    520       9.7089      0.00000
 Fermi energy:         0.2420059193

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1391      1.00000
      2    -140.9462      1.00000
      3    -140.1344      1.00000
      4    -138.6842      1.00000
      5    -138.2182      1.00000
      6    -137.8888      1.00000
      7    -136.7052      1.00000
      8    -136.1826      1.00000
      9    -113.8066      1.00000
     10    -107.3199      1.00000
     11    -106.9723      1.00000
     12    -106.6918      1.00000
     13    -106.4197      1.00000
     14    -106.3866      1.00000
     15    -106.2386      1.00000
     16    -106.1955      1.00000
     17    -106.1767      1.00000
     18    -106.0856      1.00000
     19    -105.5859      1.00000
     20    -105.5078      1.00000
     21    -105.0027      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3810      1.00000
     25     -95.3578      1.00000
     26     -95.3385      1.00000
     27     -95.1845      1.00000
     28     -95.1706      1.00000
     29     -95.1403      1.00000
     30     -94.3717      1.00000
     31     -94.3556      1.00000
     32     -94.3258      1.00000
     33     -92.9574      1.00000
     34     -92.8980      1.00000
     35     -92.8379      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9298      1.00000
     43     -90.9192      1.00000
     44     -90.9117      1.00000
     45     -90.4025      1.00000
     46     -90.3970      1.00000
     47     -90.3873      1.00000
     48     -69.7788      1.00000
     49     -69.7261      1.00000
     50     -69.7108      1.00000
     51     -67.0781      1.00000
     52     -67.0415      1.00000
     53     -67.0262      1.00000
     54     -66.7307      1.00000
     55     -66.6894      1.00000
     56     -66.6808      1.00000
     57     -66.4470      1.00000
     58     -66.4162      1.00000
     59     -66.3968      1.00000
     60     -66.1764      1.00000
     61     -66.1576      1.00000
     62     -66.1526      1.00000
     63     -66.1212      1.00000
     64     -66.1167      1.00000
     65     -66.0640      1.00000
     66     -65.9988      1.00000
     67     -65.9932      1.00000
     68     -65.9524      1.00000
     69     -65.9434      1.00000
     70     -65.9329      1.00000
     71     -65.9098      1.00000
     72     -65.9086      1.00000
     73     -65.8957      1.00000
     74     -65.8538      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3323      1.00000
     79     -65.3131      1.00000
     80     -65.2977      1.00000
     81     -65.2891      1.00000
     82     -65.2476      1.00000
     83     -65.1689      1.00000
     84     -64.7756      1.00000
     85     -64.7419      1.00000
     86     -64.6756      1.00000
     87     -64.5899      1.00000
     88     -64.5547      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4700      1.00000
     92     -64.4144      1.00000
     93     -26.2368      1.00000
     94     -25.9265      1.00000
     95     -25.8125      1.00000
     96     -25.2549      1.00000
     97     -25.1131      1.00000
     98     -24.9985      1.00000
     99     -24.8972      1.00000
    100     -24.8568      1.00000
    101     -24.8253      1.00000
    102     -24.5788      1.00000
    103     -24.3772      1.00000
    104     -24.1182      1.00000
    105     -23.9119      1.00000
    106     -23.8884      1.00000
    107     -23.8005      1.00000
    108     -23.7048      1.00000
    109     -23.6756      1.00000
    110     -23.4109      1.00000
    111     -23.3598      1.00000
    112     -23.2501      1.00000
    113     -23.2078      1.00000
    114     -23.1685      1.00000
    115     -23.1267      1.00000
    116     -23.0913      1.00000
    117     -23.0529      1.00000
    118     -22.9630      1.00000
    119     -22.9252      1.00000
    120     -22.8535      1.00000
    121     -22.8217      1.00000
    122     -22.5963      1.00000
    123     -22.4430      1.00000
    124     -22.4126      1.00000
    125     -22.3164      1.00000
    126     -22.2895      1.00000
    127     -22.2726      1.00000
    128     -22.2633      1.00000
    129     -22.2352      1.00000
    130     -22.1713      1.00000
    131     -22.0864      1.00000
    132     -22.0323      1.00000
    133     -22.0204      1.00000
    134     -22.0131      1.00000
    135     -21.9356      1.00000
    136     -21.7832      1.00000
    137     -21.7652      1.00000
    138     -21.7531      1.00000
    139     -21.5852      1.00000
    140     -21.5534      1.00000
    141     -21.4921      1.00000
    142     -21.3585      1.00000
    143     -21.2581      1.00000
    144     -21.2290      1.00000
    145     -21.1333      1.00000
    146     -21.0687      1.00000
    147     -20.9937      1.00000
    148     -20.9206      1.00000
    149     -20.8460      1.00000
    150     -20.8012      1.00000
    151     -20.6840      1.00000
    152     -20.3755      1.00000
    153     -20.3187      1.00000
    154     -20.1220      1.00000
    155     -19.9467      1.00000
    156     -19.9345      1.00000
    157     -19.8338      1.00000
    158     -19.5746      1.00000
    159     -19.2402      1.00000
    160     -19.0798      1.00000
    161     -18.9422      1.00000
    162     -18.7320      1.00000
    163     -18.6335      1.00000
    164     -18.4817      1.00000
    165     -14.7982      1.00000
    166     -14.4035      1.00000
    167     -13.8569      1.00000
    168     -13.6209      1.00000
    169     -13.3353      1.00000
    170     -12.7860      1.00000
    171     -12.5717      1.00000
    172     -12.5166      1.00000
    173     -12.3131      1.00000
    174     -12.1426      1.00000
    175     -11.9131      1.00000
    176     -11.6551      1.00000
    177     -11.5170      1.00000
    178     -11.4667      1.00000
    179     -11.2553      1.00000
    180     -11.1837      1.00000
    181     -11.1311      1.00000
    182     -10.9383      1.00000
    183     -10.7753      1.00000
    184     -10.6857      1.00000
    185     -10.5797      1.00000
    186     -10.5267      1.00000
    187     -10.3260      1.00000
    188     -10.2643      1.00000
    189     -10.1719      1.00000
    190     -10.0717      1.00000
    191      -9.9523      1.00000
    192      -9.8729      1.00000
    193      -9.8232      1.00000
    194      -9.7397      1.00000
    195      -9.7054      1.00000
    196      -9.6339      1.00000
    197      -9.6004      1.00000
    198      -9.5178      1.00000
    199      -9.4094      1.00000
    200      -9.3304      1.00000
    201      -9.1508      1.00000
    202      -9.0934      1.00000
    203      -9.0147      1.00000
    204      -8.9482      1.00000
    205      -8.8748      1.00000
    206      -8.8538      1.00000
    207      -8.8401      1.00000
    208      -8.7725      1.00000
    209      -8.7357      1.00000
    210      -8.6509      1.00000
    211      -8.5904      1.00000
    212      -8.4937      1.00000
    213      -8.4237      1.00000
    214      -8.3753      1.00000
    215      -8.3164      1.00000
    216      -8.2579      1.00000
    217      -8.1189      1.00000
    218      -8.0770      1.00000
    219      -8.0533      1.00000
    220      -8.0275      1.00000
    221      -7.9339      1.00000
    222      -7.9212      1.00000
    223      -7.7936      1.00000
    224      -7.7423      1.00000
    225      -7.6782      1.00000
    226      -7.6170      1.00000
    227      -7.5754      1.00000
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    236      -7.0717      1.00000
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    238      -7.0054      1.00000
    239      -6.9745      1.00000
    240      -6.9376      1.00000
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    242      -6.8194      1.00000
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    250      -6.4164      1.00000
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    254      -6.2580      1.00000
    255      -6.2332      1.00000
    256      -6.1974      1.00000
    257      -6.1801      1.00000
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    259      -6.1196      1.00000
    260      -6.1019      1.00000
    261      -6.0600      1.00000
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    263      -5.9989      1.00000
    264      -5.9695      1.00000
    265      -5.9222      1.00000
    266      -5.8846      1.00000
    267      -5.8687      1.00000
    268      -5.8304      1.00000
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    272      -5.6922      1.00000
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    469       8.0308      0.00000
    470       8.0648      0.00000
    471       8.0922      0.00000
    472       8.0993      0.00000
    473       8.1263      0.00000
    474       8.1509      0.00000
    475       8.2009      0.00000
    476       8.2337      0.00000
    477       8.2746      0.00000
    478       8.3069      0.00000
    479       8.3420      0.00000
    480       8.3591      0.00000
    481       8.4013      0.00000
    482       8.4219      0.00000
    483       8.4330      0.00000
    484       8.4467      0.00000
    485       8.4702      0.00000
    486       8.4939      0.00000
    487       8.5428      0.00000
    488       8.5971      0.00000
    489       8.6133      0.00000
    490       8.6266      0.00000
    491       8.6932      0.00000
    492       8.7062      0.00000
    493       8.7369      0.00000
    494       8.7749      0.00000
    495       8.8102      0.00000
    496       8.8497      0.00000
    497       8.8756      0.00000
    498       8.9334      0.00000
    499       8.9587      0.00000
    500       8.9829      0.00000
    501       9.0302      0.00000
    502       9.0652      0.00000
    503       9.0718      0.00000
    504       9.1092      0.00000
    505       9.1506      0.00000
    506       9.1810      0.00000
    507       9.2365      0.00000
    508       9.2672      0.00000
    509       9.2892      0.00000
    510       9.3122      0.00000
    511       9.3347      0.00000
    512       9.4004      0.00000
    513       9.4192      0.00000
    514       9.4507      0.00000
    515       9.5099      0.00000
    516       9.5244      0.00000
    517       9.5563      0.00000
    518       9.6105      0.00000
    519       9.6463      0.00000
    520       9.6965      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.022  16.008 -16.342   0.016   0.036   0.019   0.014   0.031
 16.008   3.759  -6.467  -0.004  -0.004  -0.002  -0.004  -0.003
-16.342  -6.467  15.986  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.169   0.004   0.007 -63.803   0.005
  0.036  -0.004   0.004   0.004 -73.188  -0.006   0.005 -63.819
  0.019  -0.002   0.005   0.007  -0.006 -73.174   0.007  -0.006
  0.014  -0.004  -0.005 -63.803   0.005   0.007 -55.684   0.006
  0.031  -0.003   0.004   0.005 -63.819  -0.006   0.006 -55.697
  0.016  -0.001   0.004   0.007  -0.006 -63.808   0.007  -0.005
  0.015   0.003   0.001   8.617  -0.022  -0.008   5.057  -0.023
  0.013  -0.006   0.016  -0.022   8.603   0.005  -0.023   5.044
  0.004  -0.005   0.009  -0.008   0.005   8.620  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.026   0.017   0.001   0.023   0.015
 -0.010   0.004  -0.005  -0.016   0.034  -0.005  -0.014   0.030
 -0.006  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
 -0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003   0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.013   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.076  16.004 -16.304   0.021   0.037   0.018   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.460   0.009   0.007   0.002   0.000   0.006
  0.021  -0.006   0.009 -73.123   0.027   0.021 -63.758   0.023
  0.037  -0.005   0.007   0.027 -73.132  -0.016   0.023 -63.766
  0.018  -0.002   0.002   0.021  -0.016 -73.124   0.017  -0.013
  0.019  -0.006   0.000 -63.758   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.766  -0.013   0.019 -55.655
  0.015  -0.001   0.004   0.017  -0.013 -63.760   0.014  -0.011
  0.031   0.006  -0.041   8.714   0.017   0.013   5.126   0.013
  0.017  -0.004   0.011   0.017   8.720  -0.008   0.013   5.133
  0.002  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.022  -0.000   0.024   0.018
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.000  -0.018  -0.004   0.000
 -0.024   0.007  -0.013  -0.021  -0.023   0.000  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.020
  0.015  -0.003   0.004   0.000  -0.006  -0.019   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.009   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.007   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.037  -0.001  -0.144   0.005   0.039   0.154  -0.006  -0.042  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.022  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.005   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.040   0.050
 -0.000   0.039  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.022  -0.020   0.011   0.052   0.021  -0.013  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.006  -0.000  -0.020  -0.048  -0.001   0.021   0.081   0.001  -0.001  -0.002  -0.000  -0.002   0.068  -0.043  -0.054
  0.000  -0.042  -0.000   0.011  -0.001   0.001  -0.013   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.068  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.040   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.008  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.146   0.030  -0.026  -0.159  -0.032   0.029   0.004   0.001  -0.001  -0.034  -0.065  -0.019   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.146  -0.000  -0.019  -0.002   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.009   0.012  -0.005  -0.002
  0.000   0.030  -0.000  -0.002  -0.002  -0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.008  -0.009
  0.000  -0.026  -0.000   0.007  -0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.003
  0.000  -0.159   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.013   0.006   0.003
 -0.000  -0.032   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.040  -0.009   0.010
 -0.000   0.029  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.003
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.009  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.013  -0.040   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.019   0.000  -0.005   0.008  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.003   0.003   0.010  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2710: real time      0.2716
    STRESS:  cpu time      2.8466: real time      2.8542
    FORCOR:  cpu time      0.4273: real time      0.4286
    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   992.78133   992.78133   992.78133
  Ewald     185.57274 -2478.80458 -3410.43054 -1638.19594  -380.31630 -2989.85814
  Hartree 23054.80975 20886.09408 19970.87261 -1554.13578  -339.96169 -2882.94854
  E(xc)   -4580.22337 -4580.17400 -4579.11583     0.02585     0.22303    -0.26372
  Local  -38619.44418-33792.18292-31942.68220  3193.56145   719.72251  5873.32665
  n-local   440.81446   425.06106   412.65713     0.00761    -2.28596     2.69241
  augment  3755.26147  3755.57567  3757.12293     0.31135     0.19832    -0.61144
  Kinetic 14770.99987 14792.48149 14798.81356    -1.76850     2.18785    -2.98531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.57207     0.83214     0.01900    -0.19395    -0.23224    -0.64810
  in kB       0.39752     0.57824     0.01320    -0.13477    -0.16138    -0.45035
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.68
      direct lattice vectors                 reciprocal lattice vectors
    13.853220371  0.127660485  0.076152101     0.071799071  0.041938971 -0.000030262
    -6.812875559 11.663474207 -0.133141231    -0.000790084  0.085284891  0.000757582
     0.079207427 -0.125359452 14.194957251    -0.000392593  0.000574936  0.070454821

  length of vectors
    13.854017865 13.508132015 14.195731759     0.083150375  0.085291915  0.070458260


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.712E+00 -.564E+01 -.153E+01
   0.234E+03 -.749E+02 0.267E+03   -.233E+03 0.789E+02 -.261E+03   -.923E+00 -.416E+01 -.681E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.223E+03   0.140E+03 0.283E+03 -.222E+03   0.933E+00 -.247E+01 -.130E+01
   0.249E+03 0.166E+03 0.914E+02   -.247E+03 -.169E+03 -.947E+02   -.115E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.403E+02 0.243E+03 0.254E+03   0.206E+01 0.310E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.267E+01
   -.114E+02 0.322E+03 0.285E+03   0.206E+01 -.316E+03 -.276E+03   0.946E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.323E+02 -.354E+03 -.224E+03   -.527E+00 -.602E+00 -.189E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.606E+00 0.761E+01 0.169E+01
   0.969E+01 0.261E+03 0.250E+03   -.594E+00 -.264E+03 -.245E+03   -.895E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.525E+00 0.316E+01 0.738E+01
   0.146E+01 -.274E+03 -.193E+03   -.579E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.269E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.107E+01 0.413E+01 0.295E+01
   0.194E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.315E+01 0.437E+01 0.155E+01
   -.956E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.646E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.178E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.948E+00 -.275E+01 -.109E+02
   0.240E+03 -.722E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.940E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.388E+02 0.300E+03 0.187E+03   0.116E+02 0.197E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.192E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.403E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.419E+00 -.573E+01 0.572E+00
   0.754E+02 0.104E+03 -.465E+02   -.724E+02 -.109E+03 0.439E+02   -.287E+01 0.488E+01 0.307E+01
   -.727E+02 -.166E+03 -.453E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.196E+01 0.432E+01
   0.904E+02 -.905E+02 0.118E+03   -.905E+02 0.904E+02 -.115E+03   0.335E-01 -.563E-01 -.294E+01
   0.896E+02 -.826E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.666E+00 -.658E+00 0.537E+01
   -.624E+02 0.348E+02 -.114E+03   0.642E+02 -.329E+02 0.119E+03   -.170E+01 -.132E+01 -.579E+01
   -.113E+03 0.872E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.533E+00 0.181E+01
   -.656E+02 0.916E+02 -.125E+03   0.656E+02 -.928E+02 0.124E+03   0.141E+00 0.141E+01 0.152E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.571E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.359E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.488E+02   -.561E+01 0.297E+01 -.701E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.948E+00 -.146E+01 0.157E+01
   0.689E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.569E+00 0.579E+01 0.507E+01
   0.103E+03 0.599E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.120E+01 0.648E+00 -.461E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.383E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.555E+01 0.227E+02
   0.253E+03 0.199E+02 0.350E+03   -.258E+03 -.703E+01 -.377E+03   0.460E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.816E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.174E+01
   0.169E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.196E+03 -.152E+03 -.598E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.671E+02 -.133E+03 0.318E+03   0.887E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.857E+02 0.959E+02 -.317E+03   -.107E+03 -.807E+02 0.340E+03   0.220E+02 -.155E+02 -.231E+02
   -.310E+02 0.145E+03 0.283E+03   0.484E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.909E+01 -.248E+03 -.442E+02   -.146E+01 0.257E+03 0.500E+02   0.105E+02 -.890E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.179E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.133E+02   0.383E+03 0.328E+03 0.246E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.123E+03   0.264E+02 0.240E+02 -.452E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.514E+01 0.447E+01
   0.449E+03 0.637E+01 -.185E+03   -.471E+03 -.775E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.410E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.842E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.354E+03 -.321E+02   -.200E+03 0.369E+03 0.245E+02   0.322E+02 -.154E+02 0.781E+01
   0.419E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.730E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.110E+02   -.422E+03 -.318E+03 -.145E+02   0.557E+01 0.302E+02 0.345E+01
   0.523E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.153E+01 0.532E+01 0.827E+01
   0.553E+02 0.155E+03 0.160E+03   -.765E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.128E+01
   -.916E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.811E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.761E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.680E+01 0.106E+01 0.308E+02
   0.687E+01 0.299E+03 -.212E+03   -.113E+02 -.298E+03 0.242E+03   0.445E+01 -.106E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.240E+01 -.292E+03   -.285E+03 -.212E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.887E+02 0.284E+03   0.131E+03 0.647E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.270E+02 -.192E+03 -.321E+03   0.511E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.241E+01 -.246E+02 0.144E+02
   -.136E+03 -.998E+01 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.777E+01
   0.189E+03 0.889E+02 0.329E+03   -.187E+03 -.775E+02 -.347E+03   -.289E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.507E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.225E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.542E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.146E+02   -.147E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.164E+01 0.401E+01
   0.980E+02 0.179E+03 -.410E+02   -.102E+03 -.176E+03 0.143E+02   0.366E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.665E+02   -.363E+03 -.340E+03 -.768E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.561E+02 -.707E+02   0.356E+03 0.672E+02 0.483E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.331E+03 -.511E+02   -.661E+02 0.351E+03 0.250E+02   0.398E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.477E+02   -.477E+02 -.191E+03 -.218E+02   -.442E+01 0.715E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.501E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.442E+02   0.181E+03 -.498E+03 0.502E+02   -.672E+01 0.240E+02 -.604E+01
   -.194E+03 -.206E+03 0.891E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.367E+01 -.245E+02
   -.175E+03 -.267E+03 0.367E+02   0.181E+03 0.284E+03 -.140E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.649E+02   0.629E+02 0.151E+03 -.458E+02   0.459E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.219E+02 -.494E+01 0.187E+02   -.120E-11 0.284E-13 0.412E-12   0.224E+02 0.486E+01 -.191E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69690      3.75573      9.31443         0.104694     -0.086875      0.126562
     -1.28875      2.57448     12.54460        -0.103549     -0.156542      0.001426
     12.25062      2.85339      1.48500         0.001480     -0.058513     -0.136793
      3.12149      7.68352      7.84887        -0.110936      0.095400      0.021207
      3.99566      3.85137      6.25079         0.047947      0.082602     -0.210774
     -1.24475     10.37184     10.94542         0.092142      0.010646     -0.021270
      5.16344      9.16656      1.39925        -0.007433      0.070849     -0.125270
      8.33427      1.38968      3.09318         0.139913     -0.023067      0.027345
      8.66722      8.85855     12.81575        -0.185115      0.018579     -0.099743
     -3.71296     11.34804     12.81698        -0.067195     -0.001988      0.008936
      5.59336      8.80158     12.57434         0.140871      0.024234     -0.147121
      8.34454      9.14696      1.54255        -0.014965      0.019662      0.021816
      1.50747      2.73616      1.63553        -0.141571     -0.070064     -0.008539
     -1.39575      5.13329      7.70478        -0.025552      0.004043     -0.007127
      9.80812      4.08825      3.23782        -0.018655     -0.012950      0.024931
      5.37845      1.28489      3.04439        -0.088184     -0.075390      0.046707
      1.73826      5.04624     10.99489         0.006992     -0.017923     -0.020572
      8.64767      1.14410      6.11324         0.013822      0.003089      0.011468
     -1.38638     10.47986      7.88680         0.024342      0.024036      0.025836
      5.34878      6.77803      3.22973        -0.028348      0.097779     -0.025592
      1.77863     10.45683     10.94845         0.061739      0.033522      0.017132
     -2.73703      7.74825     10.84743         0.051325      0.005033     -0.045155
      8.57098      6.44867      6.42797         0.036121     -0.001857      0.009079
     -1.33908      5.04640     10.92509        -0.160529     -0.014685      0.108384
      5.59289      1.33865      6.28541         0.242494     -0.252188      0.342207
      5.52028      6.59583      6.41172         0.186887      0.139884      0.102322
     -2.94673      7.73285      7.71248        -0.152232     -0.114086      0.010928
      3.81473      3.96569      3.15033        -0.133149     -0.282103     -0.122270
      3.20809      7.73108     11.01190         0.092692      0.571281      0.110690
     10.18223      3.90267      6.33606        -0.020553      0.083933     -0.007544
      2.98020      0.03338      1.82292         0.062010      0.176254     -0.140487
      1.67901      5.04284      7.73565        -0.125824      0.330560      0.094601
      1.73348     10.30619      7.73158         0.336784     -0.026472      0.117910
      1.79644      2.48241     12.64450        -0.179259      0.284061      0.363205
      8.34957      6.65597      3.21822         0.122208      0.043630      0.109846
     11.03048      0.00073     12.51682         0.098870     -0.025153      0.051423
     10.72377      0.27915      1.32623         0.264328     -0.104723     -0.208158
     11.96286      1.17134      1.42993        -0.027688      0.001963     -0.003376
     -1.33672      8.75150     10.76931        -0.026538     -0.024026     -0.018654
      0.07969      5.25101     11.45131         0.054160      0.009922      0.031874
     -1.91342      6.69913      7.19192         0.029332      0.003007     -0.016157
      2.24680      6.43018      7.27859        -0.112952     -0.258359      0.001277
      7.03129      1.56149      6.73135        -0.202100      0.008949     -0.036416
      5.20038     10.55266     12.25529        -0.012753      0.004504     -0.018560
      6.67027      9.62142      1.59712         0.003393      0.002053      0.014131
     -5.10086     10.35355     12.85638         0.044180      0.029120      0.021338
      8.50031      2.96824      3.25482         0.009785      0.034724      0.000208
      4.91875      5.15773      6.52882        -0.070492     -0.119459     -0.027596
      4.73534      2.88693      2.61456        -0.127536      0.226803      0.050026
      2.33864      8.87480     11.49243         0.188442     -0.307564     -0.070489
      0.28527     10.06135      7.40153        -0.271418     -0.034012     -0.047636
      9.16971      4.89102      6.95215         0.027158     -0.031447      0.002222
      0.27271      2.26638     12.26354         0.083538     -0.011616     -0.044357
      2.03532      1.19464      2.19361         0.028463     -0.048958      0.010548
      6.93626      6.34878      2.69716        -0.060450     -0.031248     -0.040902
     11.08562      3.51165      2.27403        -0.054185      0.029092      0.024663
     -2.33705     10.91059     11.95961        -0.010814      0.011563      0.000895
     -1.83726      3.65892     11.47465         0.010445      0.138042     -0.099483
     11.50906      3.99302      7.09918         0.034682      0.014897      0.021156
      4.64123      7.50028      7.33032         0.207145     -0.104282     -0.105788
      4.97327      0.09998      6.88279         0.047089      0.163438     -0.090089
      4.66226      7.92089     11.33386        -0.176213     -0.069129     -0.063490
      4.64318      8.13930      2.50764         0.001385     -0.101866      0.058559
      4.18955      0.07544      2.76413         0.060924      0.030603      0.035082
     -4.24867      7.58806      6.90571         0.081841      0.037849      0.035703
      2.30692      3.62979     11.77729         0.020374      0.036853     -0.041333
      2.43418      3.92863      2.53131         0.258010      0.092085      0.119696
      3.02117     11.60138     11.48590        -0.133997     -0.019016     -0.093411
      8.72790      8.08476      2.91412        -0.026064     -0.041646      0.000851
      2.34973     11.46306      6.98479        -0.020313     -0.021044      0.016486
      2.57435      3.98691      7.04633         0.054626     -0.138917     -0.028300
     -4.08518      8.18799     11.72319         0.027533      0.003707      0.010013
      9.51211      0.86403      1.97754        -0.292151      0.144300      0.176506
     -0.15299      2.93314      1.97275         0.113065      0.011931      0.039820
      0.23307     10.79584     11.46977        -0.090427      0.008755      0.012165
     -2.26985      6.10695     11.40992         0.053161     -0.052631     -0.015604
      0.28997      4.90843      7.19302         0.094898     -0.038281     -0.010407
      2.52204      9.02325      7.21100        -0.036261      0.056401      0.034296
      4.75201      2.56815      6.85947        -0.039682      0.039803      0.070384
      7.19926      8.46317     12.25457         0.009251      0.028354      0.033684
      4.19921     10.56028      1.70553         0.001870     -0.013677      0.018203
      2.53577      1.25007     12.28467         0.154369     -0.275342     -0.079373
      9.33316      5.65512      2.63159        -0.027846      0.019729     -0.012224
      6.89578      6.59928      7.01785        -0.275609     -0.001957     -0.060523
      6.94051      0.98543      2.44181        -0.005195     -0.023236     -0.041782
     -2.39457      9.12366      7.46575         0.040406      0.097368     -0.010354
      2.68333      6.40043     11.49537        -0.097658     -0.235712      0.077307
      4.38575      5.34543      3.03925         0.021069      0.059506      0.024524
     11.73699      1.34291     12.25517         0.068797      0.124295      0.014140
     -4.54434     10.39822      1.91333        -0.061084     -0.130336      0.003815
      9.67124      2.48251      6.50291        -0.011561     -0.045390     -0.000589
     -1.59935      3.03177     14.02336         0.017837      0.019444      0.077712
     -1.45068     11.04441      9.47128         0.008664      0.011710     -0.025068
     -1.31135      4.90096      9.41662         0.022040      0.007375     -0.101717
      3.08245      7.67603      9.43539        -0.020943     -0.033124      0.005273
      5.45663      1.41504      4.80032        -0.034773      0.033556     -0.320381
      4.85881      8.58586     14.10865        -0.025157      0.010588      0.197604
      3.48385      0.24667      0.39984        -0.023524      0.001311      0.136048
     10.42965      4.26601      4.88170         0.002797      0.004053     -0.001010
      5.39058      7.06610      4.99801         0.005448     -0.001776      0.082392
     -3.23863      7.43126      9.16647         0.005372      0.007891     -0.018908
      1.79139      4.90459      9.22925        -0.001011      0.000139     -0.008904
      3.60872      3.68890      4.70525         0.000097     -0.015588      0.135664
     10.41392      0.08391     13.98282        -0.010314     -0.022425      0.088065
      8.79591      8.36389      0.09987         0.011554     -0.044729      0.065014
      8.64846      0.64345      4.47981        -0.010806      0.004780     -0.050152
      2.02484     10.40794      9.21031        -0.037026     -0.002786     -0.141141
      1.85935      2.87610     14.11384        -0.012758     -0.064138     -0.310347
      8.32081      6.45817      4.74305        -0.020510     -0.001243     -0.120366
 -----------------------------------------------------------------------------------
    total drift:                                0.466705     -0.080466     -0.429578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95343344 eV

  energy  without entropy=    -1004.95343344  energy(sigma->0) =    -1004.95343344
 
 d Force = 0.5724297E-02[ 0.540E-02, 0.605E-02]  d Energy = 0.5742286E-02-0.180E-04
 d Force =-0.1667918E+01[-0.167E+01,-0.166E+01]  d Ewald  =-0.1676957E+01 0.904E-02


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


    POTLOK:  cpu time      2.3569: real time      2.3629


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


 stress matrix after NEB project (eV)
      0.57207     -0.19543     -0.64810
     -0.19395      0.83214     -0.23285
     -0.64812     -0.23224      0.01900
  FORCES: max atom, RMS     0.589242    0.182718
  FORCE total and by dimension    1.907635    0.571281
  Stress total and by dimension    1.429731    0.832135


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


    WAVPRE:  cpu time      0.0204: real time      0.0206
    FEWALD:  cpu time      0.0025: real time      0.0025
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.46 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1779: real time      0.1783
    POTLOK:  cpu time      2.5899: real time      2.5967
    EDDIAG:  cpu time      0.5515: real time      0.5528
     LOOP+:  cpu time    102.9549: real time    103.2376


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.9223: real time      2.9301
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9309: real time      2.9387

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1058315E-02  (-0.5209776E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349438 magnetization       0.0692591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.82443729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55518955
  PAW double counting   =     84604.81705535   -92038.07731206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.49732165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95448833 eV

  energy without entropy =    -1004.95448833  energy(sigma->0) =    -1004.95448833


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




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


    TRIAL :  cpu time      2.9392: real time      2.9471
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9405: real time      2.9486

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2642616E-04  (-0.2642595E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349438 magnetization       0.0692591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.82443729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55518955
  PAW double counting   =     84604.81705535   -92038.07731206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.49734808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95451476 eV

  energy without entropy =    -1004.95451476  energy(sigma->0) =    -1004.95451476


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




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


    TRIAL :  cpu time      2.1549: real time      2.1607
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1562: real time      2.1620

 eigenvalue-minimisations  :  1910
 total energy-change (2. order) :-0.1287874E-05  (-0.1288363E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349438 magnetization       0.0692591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.82443729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55518955
  PAW double counting   =     84604.81705535   -92038.07731206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.49734936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95451604 eV

  energy without entropy =    -1004.95451604  energy(sigma->0) =    -1004.95451604


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




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


    TRIAL :  cpu time      1.9607: real time      1.9660
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9616: real time      1.9672

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.2277957E-06  (-0.2256924E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2349438 magnetization       0.0692591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.82443729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55518955
  PAW double counting   =     84604.81705535   -92038.07731206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.49734959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95451627 eV

  energy without entropy =    -1004.95451627  energy(sigma->0) =    -1004.95451627


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8181: real time      1.8230
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      1.9703: real time      1.9757

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.1355656E-06  (-0.1368496E-06)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2347341 magnetization       0.0692021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.82443729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55518955
  PAW double counting   =     84604.81705535   -92038.07731206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.49734973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95451641 eV

  energy without entropy =    -1004.95451641  energy(sigma->0) =    -1004.95451641


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




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


    POTLOK:  cpu time      0.4619: real time      0.4632
    SETDIJ:  cpu time      1.7632: real time      1.7676
    TRIAL :  cpu time      1.9322: real time      1.9376
    CORREC:  cpu time      3.1295: real time      3.1382
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.4322: real time      7.4528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2016938E-04  (-0.4847295E-06)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345441 magnetization       0.0692033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.90077173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55693741
  PAW double counting   =     84605.30353320   -92038.60519256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.38134034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95449624 eV

  energy without entropy =    -1004.95449624  energy(sigma->0) =    -1004.95449624


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8500: real time      1.8548
    TRIAL :  cpu time      1.9063: real time      1.9117
    CORREC:  cpu time      3.2391: real time      3.2480
    EDDIAG:  cpu time      0.5133: real time      0.5148
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      8.1228: real time      8.1450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1527238E-05  (-0.1864468E-06)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345984 magnetization       0.0691982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76980999
  Ewald energy   TEWEN  =     -5702.97431382
  -Hartree energ DENC   =    -63911.85976652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55536195
  PAW double counting   =     84605.23972765   -92038.51968334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.44247528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95449777 eV

  energy without entropy =    -1004.95449777  energy(sigma->0) =    -1004.95449777


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


  average scaling for gradient   0.8725


 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 -86.5681       2 -54.1854       3 -52.7516       4 -54.9995       5 -55.1821
       6 -50.7713       7 -51.9560       8 -52.2817       9 -50.2516      10-103.9153
      11-104.6856      12-104.0008      13-105.3716      14-106.1461      15-104.7628
      16-105.3558      17-106.4947      18-105.5968      19-105.2612      20-105.5614
      21-105.4183      22-104.1805      23-105.8673      24 -85.3652      25 -85.5140
      26 -86.4595      27 -84.6376      28 -85.5538      29 -85.5784      30 -84.8144
      31 -84.0085      32 -86.7157      33 -85.5110      34 -85.2356      35 -84.2999
      36 -86.0208      37 -86.2026      38-126.3705      39-122.9056      40-125.7006
      41-125.1291      42-127.4806      43-125.5316      44-125.5885      45-123.3568
      46-122.4827      47-123.7752      48-127.4747      49-125.4737      50-125.4774
      51-125.5260      52-125.1270      53-126.3879      54-124.5221      55-124.7694
      56-124.0597      57-122.7192      58-126.3873      59-125.1771      60-127.2877
      61-125.3988      62-125.3143      63-123.7877      64-124.4524      65-124.9897
      66-125.5762      67-125.4271      68-125.7724      69-124.2846      70-125.4788
      71-127.5002      72-122.5412      73-126.3285      74-124.1833      75-123.1238
      76-124.9995      77-126.3873      78-126.7496      79-126.9455      80-122.6257
      81-126.1017      82-124.8739      83-124.5020      84-126.1078      85-123.8500
      86-124.9549      87-125.8589      88-125.6583      89-126.8159      90-124.2052
      91-125.1774      92-125.5995      93-123.0737      94-125.7123      95-127.0043
      96-125.5798      97-123.5967      98-124.1622      99-124.8887     100-126.1380
     101-124.5709     102-126.6746     103-126.8677     104-127.2573     105-122.2998
     106-123.9816     107-125.5904     108-125.3811     109-124.9294
 
 
 
 E-fermi :   0.2422     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2422214692

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1391      1.00000
      2    -140.9464      1.00000
      3    -140.1348      1.00000
      4    -138.6848      1.00000
      5    -138.2182      1.00000
      6    -137.8890      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8845      1.00000
     10    -107.3198      1.00000
     11    -106.9724      1.00000
     12    -106.6922      1.00000
     13    -106.4200      1.00000
     14    -106.3864      1.00000
     15    -106.2393      1.00000
     16    -106.1958      1.00000
     17    -106.1766      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5087      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7381      1.00000
     24     -95.3810      1.00000
     25     -95.3577      1.00000
     26     -95.3385      1.00000
     27     -95.1847      1.00000
     28     -95.1708      1.00000
     29     -95.1405      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8985      1.00000
     35     -92.8385      1.00000
     36     -92.5064      1.00000
     37     -92.4025      1.00000
     38     -92.3889      1.00000
     39     -92.1764      1.00000
     40     -92.0737      1.00000
     41     -92.0643      1.00000
     42     -90.9299      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3877      1.00000
     48     -69.8138      1.00000
     49     -69.7921      1.00000
     50     -69.7752      1.00000
     51     -67.0780      1.00000
     52     -67.0412      1.00000
     53     -67.0262      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6809      1.00000
     57     -66.4475      1.00000
     58     -66.4166      1.00000
     59     -66.3972      1.00000
     60     -66.1766      1.00000
     61     -66.1574      1.00000
     62     -66.1529      1.00000
     63     -66.1210      1.00000
     64     -66.1170      1.00000
     65     -66.0638      1.00000
     66     -65.9994      1.00000
     67     -65.9938      1.00000
     68     -65.9522      1.00000
     69     -65.9437      1.00000
     70     -65.9332      1.00000
     71     -65.9097      1.00000
     72     -65.9092      1.00000
     73     -65.8960      1.00000
     74     -65.8537      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2900      1.00000
     82     -65.2484      1.00000
     83     -65.1697      1.00000
     84     -64.7757      1.00000
     85     -64.7420      1.00000
     86     -64.6758      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5147      1.00000
     90     -64.5133      1.00000
     91     -64.4702      1.00000
     92     -64.4145      1.00000
     93     -26.2294      1.00000
     94     -25.9270      1.00000
     95     -25.8064      1.00000
     96     -25.2497      1.00000
     97     -25.1066      1.00000
     98     -24.9985      1.00000
     99     -24.8964      1.00000
    100     -24.8528      1.00000
    101     -24.8253      1.00000
    102     -24.5769      1.00000
    103     -24.3696      1.00000
    104     -24.1184      1.00000
    105     -23.9015      1.00000
    106     -23.8883      1.00000
    107     -23.7927      1.00000
    108     -23.7046      1.00000
    109     -23.6752      1.00000
    110     -23.4109      1.00000
    111     -23.3541      1.00000
    112     -23.2502      1.00000
    113     -23.1994      1.00000
    114     -23.1667      1.00000
    115     -23.1167      1.00000
    116     -23.0903      1.00000
    117     -23.0532      1.00000
    118     -22.9596      1.00000
    119     -22.9218      1.00000
    120     -22.8531      1.00000
    121     -22.8216      1.00000
    122     -22.5947      1.00000
    123     -22.4437      1.00000
    124     -22.4105      1.00000
    125     -22.3151      1.00000
    126     -22.2901      1.00000
    127     -22.2714      1.00000
    128     -22.2634      1.00000
    129     -22.2344      1.00000
    130     -22.1714      1.00000
    131     -22.0850      1.00000
    132     -22.0330      1.00000
    133     -22.0212      1.00000
    134     -22.0118      1.00000
    135     -21.9355      1.00000
    136     -21.7815      1.00000
    137     -21.7655      1.00000
    138     -21.7532      1.00000
    139     -21.5856      1.00000
    140     -21.5534      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2586      1.00000
    144     -21.2293      1.00000
    145     -21.1336      1.00000
    146     -21.0691      1.00000
    147     -20.9937      1.00000
    148     -20.9206      1.00000
    149     -20.8463      1.00000
    150     -20.8019      1.00000
    151     -20.6842      1.00000
    152     -20.3756      1.00000
    153     -20.3186      1.00000
    154     -20.1217      1.00000
    155     -19.9471      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5751      1.00000
    159     -19.2404      1.00000
    160     -19.0795      1.00000
    161     -18.9421      1.00000
    162     -18.7333      1.00000
    163     -18.6336      1.00000
    164     -18.4816      1.00000
    165     -14.7925      1.00000
    166     -14.4043      1.00000
    167     -13.8529      1.00000
    168     -13.6145      1.00000
    169     -13.3353      1.00000
    170     -12.7834      1.00000
    171     -12.5669      1.00000
    172     -12.5101      1.00000
    173     -12.3129      1.00000
    174     -12.1410      1.00000
    175     -11.9085      1.00000
    176     -11.6542      1.00000
    177     -11.5163      1.00000
    178     -11.4618      1.00000
    179     -11.2507      1.00000
    180     -11.1836      1.00000
    181     -11.1314      1.00000
    182     -10.9367      1.00000
    183     -10.7732      1.00000
    184     -10.6848      1.00000
    185     -10.5793      1.00000
    186     -10.5235      1.00000
    187     -10.3243      1.00000
    188     -10.2617      1.00000
    189     -10.1674      1.00000
    190     -10.0700      1.00000
    191      -9.9505      1.00000
    192      -9.8717      1.00000
    193      -9.8210      1.00000
    194      -9.7387      1.00000
    195      -9.7054      1.00000
    196      -9.6337      1.00000
    197      -9.6001      1.00000
    198      -9.5150      1.00000
    199      -9.4081      1.00000
    200      -9.3282      1.00000
    201      -9.1504      1.00000
    202      -9.0924      1.00000
    203      -9.0140      1.00000
    204      -8.9460      1.00000
    205      -8.8746      1.00000
    206      -8.8532      1.00000
    207      -8.8388      1.00000
    208      -8.7717      1.00000
    209      -8.7350      1.00000
    210      -8.6454      1.00000
    211      -8.5867      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3160      1.00000
    216      -8.2575      1.00000
    217      -8.1181      1.00000
    218      -8.0753      1.00000
    219      -8.0509      1.00000
    220      -8.0261      1.00000
    221      -7.9334      1.00000
    222      -7.9211      1.00000
    223      -7.7782      1.00000
    224      -7.7381      1.00000
    225      -7.6783      1.00000
    226      -7.6057      1.00000
    227      -7.5661      1.00000
    228      -7.5416      1.00000
    229      -7.4558      1.00000
    230      -7.3883      1.00000
    231      -7.3350      1.00000
    232      -7.2733      1.00000
    233      -7.2679      1.00000
    234      -7.2356      1.00000
    235      -7.1176      1.00000
    236      -7.0708      1.00000
    237      -7.0407      1.00000
    238      -7.0033      1.00000
    239      -6.9731      1.00000
    240      -6.9340      1.00000
    241      -6.8368      1.00000
    242      -6.8129      1.00000
    243      -6.7447      1.00000
    244      -6.7226      1.00000
    245      -6.6782      1.00000
    246      -6.6337      1.00000
    247      -6.5488      1.00000
    248      -6.4947      1.00000
    249      -6.4674      1.00000
    250      -6.4144      1.00000
    251      -6.3570      1.00000
    252      -6.3455      1.00000
    253      -6.2667      1.00000
    254      -6.2561      1.00000
    255      -6.2331      1.00000
    256      -6.1964      1.00000
    257      -6.1768      1.00000
    258      -6.1537      1.00000
    259      -6.1181      1.00000
    260      -6.0985      1.00000
    261      -6.0589      1.00000
    262      -6.0416      1.00000
    263      -5.9982      1.00000
    264      -5.9684      1.00000
    265      -5.9213      1.00000
    266      -5.8824      1.00000
    267      -5.8671      1.00000
    268      -5.8275      1.00000
    269      -5.8015      1.00000
    270      -5.7836      1.00000
    271      -5.7345      1.00000
    272      -5.6904      1.00000
    273      -5.6855      1.00000
    274      -5.6607      1.00000
    275      -5.5930      1.00000
    276      -5.5753      1.00000
    277      -5.5480      1.00000
    278      -5.5327      1.00000
    279      -5.5177      1.00000
    280      -5.4830      1.00000
    281      -5.4703      1.00000
    282      -5.4422      1.00000
    283      -5.4192      1.00000
    284      -5.4034      1.00000
    285      -5.3859      1.00000
    286      -5.3264      1.00000
    287      -5.2922      1.00000
    288      -5.2588      1.00000
    289      -5.2140      1.00000
    290      -5.2073      1.00000
    291      -5.1789      1.00000
    292      -5.1723      1.00000
    293      -5.1254      1.00000
    294      -5.0882      1.00000
    295      -5.0557      1.00000
    296      -5.0449      1.00000
    297      -4.9896      1.00000
    298      -4.9653      1.00000
    299      -4.9527      1.00000
    300      -4.9282      1.00000
    301      -4.9194      1.00000
    302      -4.8986      1.00000
    303      -4.8865      1.00000
    304      -4.8692      1.00000
    305      -4.8032      1.00000
    306      -4.7502      1.00000
    307      -4.7211      1.00000
    308      -4.7046      1.00000
    309      -4.6146      1.00000
    310      -4.6009      1.00000
    311      -4.5824      1.00000
    312      -4.5547      1.00000
    313      -4.5382      1.00000
    314      -4.5095      1.00000
    315      -4.4597      1.00000
    316      -4.4392      1.00000
    317      -4.4057      1.00000
    318      -4.3923      1.00000
    319      -4.3761      1.00000
    320      -4.3500      1.00000
    321      -4.2936      1.00000
    322      -4.2776      1.00000
    323      -4.2567      1.00000
    324      -4.2055      1.00000
    325      -4.2022      1.00000
    326      -4.1804      1.00000
    327      -4.1566      1.00000
    328      -4.1447      1.00000
    329      -4.1201      1.00000
    330      -4.0807      1.00000
    331      -4.0329      1.00000
    332      -4.0151      1.00000
    333      -3.9277      1.00000
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    335      -3.8501      1.00000
    336      -3.8456      1.00000
    337      -3.8061      1.00000
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    340      -3.7429      1.00000
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    342      -3.7078      1.00000
    343      -3.6503      1.00000
    344      -3.5821      1.00000
    345      -3.5483      1.00000
    346      -3.5290      1.00000
    347      -3.4988      1.00000
    348      -3.4592      1.00000
    349      -3.3917      1.00000
    350      -3.3134      1.00000
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    352      -3.2313      1.00000
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    354      -3.1847      1.00000
    355      -3.1286      1.00000
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    362      -2.8716      1.00000
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    365      -2.7418      1.00000
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    367      -2.6958      1.00000
    368      -2.5680      1.00000
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    370      -2.5001      1.00000
    371      -2.4360      1.00000
    372      -2.3022      1.00000
    373      -2.2678      1.00000
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    375      -1.8280      1.00000
    376      -1.7188      1.00000
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    380      -1.1211      1.00000
    381      -0.4202      1.00000
    382      -0.3799      1.00000
    383      -0.3674      1.00000
    384      -0.3329      1.00000
    385      -0.3148      1.00000
    386       1.1915      0.00000
    387       3.3552      0.00000
    388       3.9970      0.00000
    389       4.0913      0.00000
    390       4.3962      0.00000
    391       4.4242      0.00000
    392       4.7672      0.00000
    393       4.8485      0.00000
    394       4.9459      0.00000
    395       5.0186      0.00000
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    400       5.4414      0.00000
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    517       9.5804      0.00000
    518       9.6191      0.00000
    519       9.6543      0.00000
    520       9.7079      0.00000
 Fermi energy:         0.2422214692

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1389      1.00000
      2    -140.9463      1.00000
      3    -140.1348      1.00000
      4    -138.6848      1.00000
      5    -138.2182      1.00000
      6    -137.8890      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8049      1.00000
     10    -107.3199      1.00000
     11    -106.9724      1.00000
     12    -106.6922      1.00000
     13    -106.4200      1.00000
     14    -106.3864      1.00000
     15    -106.2393      1.00000
     16    -106.1958      1.00000
     17    -106.1766      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5087      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3808      1.00000
     25     -95.3577      1.00000
     26     -95.3384      1.00000
     27     -95.1847      1.00000
     28     -95.1707      1.00000
     29     -95.1405      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8985      1.00000
     35     -92.8385      1.00000
     36     -92.5064      1.00000
     37     -92.4025      1.00000
     38     -92.3889      1.00000
     39     -92.1764      1.00000
     40     -92.0737      1.00000
     41     -92.0643      1.00000
     42     -90.9299      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3877      1.00000
     48     -69.7771      1.00000
     49     -69.7244      1.00000
     50     -69.7091      1.00000
     51     -67.0781      1.00000
     52     -67.0415      1.00000
     53     -67.0262      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6809      1.00000
     57     -66.4475      1.00000
     58     -66.4166      1.00000
     59     -66.3972      1.00000
     60     -66.1766      1.00000
     61     -66.1574      1.00000
     62     -66.1529      1.00000
     63     -66.1210      1.00000
     64     -66.1170      1.00000
     65     -66.0638      1.00000
     66     -65.9995      1.00000
     67     -65.9939      1.00000
     68     -65.9523      1.00000
     69     -65.9438      1.00000
     70     -65.9332      1.00000
     71     -65.9098      1.00000
     72     -65.9093      1.00000
     73     -65.8960      1.00000
     74     -65.8537      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2900      1.00000
     82     -65.2484      1.00000
     83     -65.1697      1.00000
     84     -64.7757      1.00000
     85     -64.7420      1.00000
     86     -64.6758      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5147      1.00000
     90     -64.5133      1.00000
     91     -64.4702      1.00000
     92     -64.4145      1.00000
     93     -26.2369      1.00000
     94     -25.9270      1.00000
     95     -25.8131      1.00000
     96     -25.2550      1.00000
     97     -25.1132      1.00000
     98     -24.9988      1.00000
     99     -24.8978      1.00000
    100     -24.8572      1.00000
    101     -24.8255      1.00000
    102     -24.5789      1.00000
    103     -24.3771      1.00000
    104     -24.1185      1.00000
    105     -23.9119      1.00000
    106     -23.8886      1.00000
    107     -23.8009      1.00000
    108     -23.7052      1.00000
    109     -23.6763      1.00000
    110     -23.4113      1.00000
    111     -23.3605      1.00000
    112     -23.2503      1.00000
    113     -23.2085      1.00000
    114     -23.1689      1.00000
    115     -23.1268      1.00000
    116     -23.0916      1.00000
    117     -23.0534      1.00000
    118     -22.9634      1.00000
    119     -22.9256      1.00000
    120     -22.8547      1.00000
    121     -22.8221      1.00000
    122     -22.5964      1.00000
    123     -22.4438      1.00000
    124     -22.4130      1.00000
    125     -22.3164      1.00000
    126     -22.2903      1.00000
    127     -22.2725      1.00000
    128     -22.2635      1.00000
    129     -22.2352      1.00000
    130     -22.1718      1.00000
    131     -22.0870      1.00000
    132     -22.0334      1.00000
    133     -22.0221      1.00000
    134     -22.0141      1.00000
    135     -21.9362      1.00000
    136     -21.7824      1.00000
    137     -21.7656      1.00000
    138     -21.7533      1.00000
    139     -21.5856      1.00000
    140     -21.5534      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2586      1.00000
    144     -21.2294      1.00000
    145     -21.1336      1.00000
    146     -21.0692      1.00000
    147     -20.9938      1.00000
    148     -20.9206      1.00000
    149     -20.8463      1.00000
    150     -20.8020      1.00000
    151     -20.6842      1.00000
    152     -20.3756      1.00000
    153     -20.3190      1.00000
    154     -20.1218      1.00000
    155     -19.9471      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5751      1.00000
    159     -19.2407      1.00000
    160     -19.0800      1.00000
    161     -18.9421      1.00000
    162     -18.7333      1.00000
    163     -18.6336      1.00000
    164     -18.4816      1.00000
    165     -14.7980      1.00000
    166     -14.4044      1.00000
    167     -13.8569      1.00000
    168     -13.6207      1.00000
    169     -13.3359      1.00000
    170     -12.7861      1.00000
    171     -12.5718      1.00000
    172     -12.5166      1.00000
    173     -12.3137      1.00000
    174     -12.1427      1.00000
    175     -11.9133      1.00000
    176     -11.6556      1.00000
    177     -11.5174      1.00000
    178     -11.4666      1.00000
    179     -11.2555      1.00000
    180     -11.1840      1.00000
    181     -11.1316      1.00000
    182     -10.9384      1.00000
    183     -10.7755      1.00000
    184     -10.6860      1.00000
    185     -10.5800      1.00000
    186     -10.5272      1.00000
    187     -10.3264      1.00000
    188     -10.2645      1.00000
    189     -10.1719      1.00000
    190     -10.0720      1.00000
    191      -9.9526      1.00000
    192      -9.8733      1.00000
    193      -9.8235      1.00000
    194      -9.7400      1.00000
    195      -9.7061      1.00000
    196      -9.6344      1.00000
    197      -9.6009      1.00000
    198      -9.5180      1.00000
    199      -9.4096      1.00000
    200      -9.3306      1.00000
    201      -9.1511      1.00000
    202      -9.0936      1.00000
    203      -9.0151      1.00000
    204      -8.9484      1.00000
    205      -8.8755      1.00000
    206      -8.8541      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7360      1.00000
    210      -8.6511      1.00000
    211      -8.5905      1.00000
    212      -8.4939      1.00000
    213      -8.4238      1.00000
    214      -8.3756      1.00000
    215      -8.3166      1.00000
    216      -8.2581      1.00000
    217      -8.1192      1.00000
    218      -8.0773      1.00000
    219      -8.0536      1.00000
    220      -8.0277      1.00000
    221      -7.9344      1.00000
    222      -7.9217      1.00000
    223      -7.7940      1.00000
    224      -7.7424      1.00000
    225      -7.6787      1.00000
    226      -7.6171      1.00000
    227      -7.5755      1.00000
    228      -7.5440      1.00000
    229      -7.4577      1.00000
    230      -7.3901      1.00000
    231      -7.3386      1.00000
    232      -7.2926      1.00000
    233      -7.2702      1.00000
    234      -7.2470      1.00000
    235      -7.1236      1.00000
    236      -7.0719      1.00000
    237      -7.0493      1.00000
    238      -7.0057      1.00000
    239      -6.9747      1.00000
    240      -6.9380      1.00000
    241      -6.8374      1.00000
    242      -6.8194      1.00000
    243      -6.7473      1.00000
    244      -6.7231      1.00000
    245      -6.6786      1.00000
    246      -6.6343      1.00000
    247      -6.5496      1.00000
    248      -6.4950      1.00000
    249      -6.4677      1.00000
    250      -6.4169      1.00000
    251      -6.3576      1.00000
    252      -6.3468      1.00000
    253      -6.2703      1.00000
    254      -6.2583      1.00000
    255      -6.2337      1.00000
    256      -6.1977      1.00000
    257      -6.1802      1.00000
    258      -6.1619      1.00000
    259      -6.1198      1.00000
    260      -6.1024      1.00000
    261      -6.0605      1.00000
    262      -6.0555      1.00000
    263      -5.9993      1.00000
    264      -5.9700      1.00000
    265      -5.9227      1.00000
    266      -5.8850      1.00000
    267      -5.8690      1.00000
    268      -5.8305      1.00000
    269      -5.8026      1.00000
    270      -5.7877      1.00000
    271      -5.7387      1.00000
    272      -5.6926      1.00000
    273      -5.6878      1.00000
    274      -5.6624      1.00000
    275      -5.5952      1.00000
    276      -5.5765      1.00000
    277      -5.5495      1.00000
    278      -5.5335      1.00000
    279      -5.5191      1.00000
    280      -5.4874      1.00000
    281      -5.4725      1.00000
    282      -5.4432      1.00000
    283      -5.4218      1.00000
    284      -5.4089      1.00000
    285      -5.3878      1.00000
    286      -5.3277      1.00000
    287      -5.2941      1.00000
    288      -5.2613      1.00000
    289      -5.2164      1.00000
    290      -5.2103      1.00000
    291      -5.1818      1.00000
    292      -5.1734      1.00000
    293      -5.1298      1.00000
    294      -5.0971      1.00000
    295      -5.0570      1.00000
    296      -5.0517      1.00000
    297      -4.9909      1.00000
    298      -4.9683      1.00000
    299      -4.9535      1.00000
    300      -4.9297      1.00000
    301      -4.9196      1.00000
    302      -4.8993      1.00000
    303      -4.8872      1.00000
    304      -4.8708      1.00000
    305      -4.8035      1.00000
    306      -4.7509      1.00000
    307      -4.7213      1.00000
    308      -4.7053      1.00000
    309      -4.6153      1.00000
    310      -4.6023      1.00000
    311      -4.5850      1.00000
    312      -4.5562      1.00000
    313      -4.5386      1.00000
    314      -4.5113      1.00000
    315      -4.4606      1.00000
    316      -4.4397      1.00000
    317      -4.4069      1.00000
    318      -4.3931      1.00000
    319      -4.3769      1.00000
    320      -4.3506      1.00000
    321      -4.2946      1.00000
    322      -4.2786      1.00000
    323      -4.2576      1.00000
    324      -4.2059      1.00000
    325      -4.2027      1.00000
    326      -4.1811      1.00000
    327      -4.1570      1.00000
    328      -4.1461      1.00000
    329      -4.1241      1.00000
    330      -4.0812      1.00000
    331      -4.0346      1.00000
    332      -4.0168      1.00000
    333      -3.9280      1.00000
    334      -3.9035      1.00000
    335      -3.8509      1.00000
    336      -3.8461      1.00000
    337      -3.8076      1.00000
    338      -3.7998      1.00000
    339      -3.7814      1.00000
    340      -3.7433      1.00000
    341      -3.7283      1.00000
    342      -3.7088      1.00000
    343      -3.6526      1.00000
    344      -3.5832      1.00000
    345      -3.5495      1.00000
    346      -3.5295      1.00000
    347      -3.4990      1.00000
    348      -3.4593      1.00000
    349      -3.3918      1.00000
    350      -3.3137      1.00000
    351      -3.2816      1.00000
    352      -3.2315      1.00000
    353      -3.1969      1.00000
    354      -3.1848      1.00000
    355      -3.1287      1.00000
    356      -3.0896      1.00000
    357      -3.0490      1.00000
    358      -3.0269      1.00000
    359      -2.9851      1.00000
    360      -2.9224      1.00000
    361      -2.9063      1.00000
    362      -2.8718      1.00000
    363      -2.8303      1.00000
    364      -2.7893      1.00000
    365      -2.7419      1.00000
    366      -2.7139      1.00000
    367      -2.6960      1.00000
    368      -2.5681      1.00000
    369      -2.5302      1.00000
    370      -2.5003      1.00000
    371      -2.4361      1.00000
    372      -2.3022      1.00000
    373      -2.2678      1.00000
    374      -2.1429      1.00000
    375      -1.8281      1.00000
    376      -1.7191      1.00000
    377      -1.6830      1.00000
    378      -1.4530      1.00000
    379      -1.2742      1.00000
    380      -1.1211      1.00000
    381      -0.5888      1.00000
    382      -0.5562      1.00000
    383      -0.5317      1.00000
    384      -0.5114      1.00000
    385      -0.4973      1.00000
    386      -0.2150      1.00000
    387       3.2779      0.00000
    388       3.8065      0.00000
    389       3.8414      0.00000
    390       4.0312      0.00000
    391       4.3040      0.00000
    392       4.6018      0.00000
    393       4.6988      0.00000
    394       4.8667      0.00000
    395       4.9330      0.00000
    396       4.9959      0.00000
    397       5.0688      0.00000
    398       5.1995      0.00000
    399       5.2544      0.00000
    400       5.4027      0.00000
    401       5.4702      0.00000
    402       5.5063      0.00000
    403       5.5712      0.00000
    404       5.6005      0.00000
    405       5.7114      0.00000
    406       5.7388      0.00000
    407       5.8187      0.00000
    408       5.8311      0.00000
    409       5.8655      0.00000
    410       5.9086      0.00000
    411       5.9938      0.00000
    412       6.0471      0.00000
    413       6.0675      0.00000
    414       6.1108      0.00000
    415       6.1735      0.00000
    416       6.2071      0.00000
    417       6.2976      0.00000
    418       6.3330      0.00000
    419       6.4157      0.00000
    420       6.4338      0.00000
    421       6.4667      0.00000
    422       6.5245      0.00000
    423       6.5672      0.00000
    424       6.5826      0.00000
    425       6.6609      0.00000
    426       6.6750      0.00000
    427       6.7358      0.00000
    428       6.7887      0.00000
    429       6.8305      0.00000
    430       6.8506      0.00000
    431       6.8891      0.00000
    432       6.9497      0.00000
    433       6.9696      0.00000
    434       6.9891      0.00000
    435       7.0360      0.00000
    436       7.0530      0.00000
    437       7.0991      0.00000
    438       7.1588      0.00000
    439       7.1982      0.00000
    440       7.2216      0.00000
    441       7.2596      0.00000
    442       7.2919      0.00000
    443       7.3329      0.00000
    444       7.3620      0.00000
    445       7.3697      0.00000
    446       7.3944      0.00000
    447       7.4469      0.00000
    448       7.4519      0.00000
    449       7.4634      0.00000
    450       7.4778      0.00000
    451       7.5422      0.00000
    452       7.5652      0.00000
    453       7.5918      0.00000
    454       7.6472      0.00000
    455       7.6689      0.00000
    456       7.6820      0.00000
    457       7.7014      0.00000
    458       7.7255      0.00000
    459       7.7611      0.00000
    460       7.7897      0.00000
    461       7.8382      0.00000
    462       7.8491      0.00000
    463       7.8927      0.00000
    464       7.9160      0.00000
    465       7.9516      0.00000
    466       7.9695      0.00000
    467       7.9993      0.00000
    468       8.0168      0.00000
    469       8.0307      0.00000
    470       8.0646      0.00000
    471       8.0919      0.00000
    472       8.0990      0.00000
    473       8.1260      0.00000
    474       8.1508      0.00000
    475       8.2007      0.00000
    476       8.2335      0.00000
    477       8.2745      0.00000
    478       8.3066      0.00000
    479       8.3418      0.00000
    480       8.3589      0.00000
    481       8.4010      0.00000
    482       8.4216      0.00000
    483       8.4327      0.00000
    484       8.4466      0.00000
    485       8.4700      0.00000
    486       8.4936      0.00000
    487       8.5425      0.00000
    488       8.5968      0.00000
    489       8.6131      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7367      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8755      0.00000
    498       8.9332      0.00000
    499       8.9585      0.00000
    500       8.9828      0.00000
    501       9.0299      0.00000
    502       9.0651      0.00000
    503       9.0717      0.00000
    504       9.1090      0.00000
    505       9.1503      0.00000
    506       9.1807      0.00000
    507       9.2361      0.00000
    508       9.2670      0.00000
    509       9.2888      0.00000
    510       9.3118      0.00000
    511       9.3344      0.00000
    512       9.4000      0.00000
    513       9.4189      0.00000
    514       9.4502      0.00000
    515       9.5095      0.00000
    516       9.5240      0.00000
    517       9.5558      0.00000
    518       9.6098      0.00000
    519       9.6448      0.00000
    520       9.6957      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.022  16.007 -16.342   0.016   0.036   0.019   0.014   0.031
 16.007   3.759  -6.467  -0.004  -0.005  -0.002  -0.004  -0.003
-16.342  -6.467  15.986  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.168   0.004   0.007 -63.802   0.005
  0.036  -0.005   0.004   0.004 -73.187  -0.006   0.005 -63.818
  0.019  -0.002   0.005   0.007  -0.006 -73.172   0.007  -0.006
  0.014  -0.004  -0.005 -63.802   0.005   0.007 -55.683   0.006
  0.031  -0.003   0.004   0.005 -63.818  -0.006   0.006 -55.696
  0.016  -0.001   0.004   0.007  -0.006 -63.806   0.007  -0.005
  0.015   0.003   0.001   8.618  -0.022  -0.008   5.058  -0.023
  0.013  -0.006   0.016  -0.022   8.604   0.005  -0.023   5.045
  0.005  -0.005   0.009  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.030
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
 -0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.013   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.076  16.004 -16.304   0.021   0.037   0.019   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.460   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.121   0.027   0.021 -63.757   0.023
  0.037  -0.005   0.007   0.027 -73.130  -0.016   0.023 -63.765
  0.019  -0.002   0.003   0.021  -0.016 -73.123   0.017  -0.013
  0.019  -0.006   0.000 -63.757   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.765  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.759   0.014  -0.011
  0.031   0.005  -0.041   8.714   0.017   0.013   5.126   0.013
  0.017  -0.004   0.011   0.017   8.721  -0.008   0.013   5.133
  0.002  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.022  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.000  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.021  -0.023   0.000  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.000  -0.006  -0.019   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.007   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.004   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.022  -0.020   0.011   0.001   0.000  -0.000   0.037   0.022  -0.022   0.001
  0.000   0.004   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.022  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.037   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.146   0.031  -0.026  -0.158  -0.033   0.028   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.146  -0.000  -0.019  -0.002   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.009   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.002  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.008  -0.009
  0.000  -0.026  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.003
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.013   0.006   0.003
 -0.000  -0.033   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.010
 -0.000   0.028  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.009  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.013  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.008  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.003   0.003   0.010  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
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 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0089
    FORNL :  cpu time      0.2847: real time      0.2853
    STRESS:  cpu time      2.8356: real time      2.8432
    FORCOR:  cpu time      0.4282: real time      0.4292
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   992.76981   992.76981   992.76981
  Ewald     185.44150 -2478.65523 -3410.10418 -1637.76729  -380.18515 -2989.42197
  Hartree 23054.66683 20886.22034 19970.97463 -1553.85268  -339.90341 -2882.75878
  E(xc)   -4580.21310 -4580.16347 -4579.10604     0.02614     0.22326    -0.26366
  Local  -38619.19403-33792.48145-31943.09922  3192.85933   719.53743  5872.72769
  n-local   440.83228   425.06083   412.66634     0.00632    -2.28694     2.69839
  augment  3755.25966  3755.57133  3757.11943     0.31099     0.19755    -0.61231
  Kinetic 14770.94686 14792.42727 14798.74232    -1.76907     2.19120    -2.98775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.50982     0.74943    -0.03692    -0.18624    -0.22606    -0.61838
  in kB       0.35426     0.52076    -0.02566    -0.12942    -0.15708    -0.42970
  external pressure =        0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.71
      direct lattice vectors                 reciprocal lattice vectors
    13.853275700  0.127646752  0.076114172     0.071798826  0.041938879 -0.000030084
    -6.812914792 11.663527637 -0.133117388    -0.000789990  0.085284550  0.000757538
     0.079168696 -0.125353423 14.195008124    -0.000392396  0.000574900  0.070454566

  length of vectors
    13.854072856 13.508197702 14.195782360     0.083150117  0.085291573  0.070458004


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.666E+00 -.561E+01 -.159E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.927E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.931E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.115E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.403E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.200E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.529E+00 -.603E+00 -.189E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.610E+00 0.760E+01 0.170E+01
   0.976E+01 0.261E+03 0.250E+03   -.660E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.141E+01 -.274E+03 -.193E+03   -.574E+01 0.270E+03 0.196E+03   0.420E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.154E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.645E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.159E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.722E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.632E+01
   -.503E+02 -.300E+03 -.184E+03   0.388E+02 0.300E+03 0.187E+03   0.116E+02 0.193E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.423E+00 -.573E+01 0.567E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.439E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.904E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.376E-01 -.527E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.663E+00 -.648E+00 0.537E+01
   -.624E+02 0.348E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.133E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.536E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.928E+02 0.124E+03   0.137E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.562E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.359E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.714E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.951E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.573E+00 0.579E+01 0.507E+01
   0.103E+03 0.599E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.654E+00 -.461E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.199E+02 0.350E+03   -.258E+03 -.696E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.671E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.107E+03 -.807E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.491E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.911E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.890E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.180E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.383E+03 0.328E+03 0.251E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.123E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.632E+01 -.185E+03   -.471E+03 -.770E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.321E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.419E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.345E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.153E+01 0.532E+01 0.827E+01
   0.553E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.811E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.690E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.106E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.889E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.506E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.542E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.146E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.769E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.483E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.442E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.367E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.458E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.498E+01 0.188E+02   0.497E-12 0.125E-11 -.988E-12   0.223E+02 0.491E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69678      3.75585      9.31431         0.105948     -0.085089      0.129235
     -1.28884      2.57443     12.54468        -0.099627     -0.149777     -0.000895
     12.25066      2.85337      1.48493         0.000863     -0.056249     -0.131487
      3.12145      7.68361      7.84888        -0.107742      0.091900      0.019905
      3.99571      3.85147      6.25067         0.046053      0.077459     -0.203069
     -1.24477     10.37189     10.94546         0.087715      0.011243     -0.019774
      5.16344      9.16661      1.39922        -0.007755      0.067400     -0.122190
      8.33437      1.38967      3.09317         0.133579     -0.023096      0.025963
      8.66712      8.85860     12.81573        -0.171809      0.015960     -0.092410
     -3.71307     11.34811     12.81703        -0.064650     -0.002132      0.006361
      5.59342      8.80160     12.57430         0.136025      0.022587     -0.141540
      8.34456      9.14700      1.54256        -0.013660      0.018304      0.020717
      1.50741      2.73614      1.63553        -0.137192     -0.067683     -0.006847
     -1.39580      5.13330      7.70484        -0.024924      0.004426     -0.007444
      9.80812      4.08825      3.23782        -0.017840     -0.012758      0.023433
      5.37841      1.28483      3.04445        -0.083205     -0.072531      0.045150
      1.73825      5.04624     10.99487         0.006488     -0.016496     -0.018020
      8.64768      1.14409      6.11324         0.014572      0.003713      0.010814
     -1.38640     10.47991      7.88687         0.023207      0.021582      0.024984
      5.34876      6.77809      3.22972        -0.026810      0.093630     -0.026306
      1.77862     10.45689     10.94851         0.058313      0.034804      0.015999
     -2.73705      7.74829     10.84746         0.049929      0.006133     -0.043573
      8.57101      6.44869      6.42796         0.035368     -0.002293      0.008622
     -1.33917      5.04641     10.92517        -0.154917     -0.013509      0.103966
      5.59298      1.33854      6.28549         0.233683     -0.241848      0.328105
      5.52032      6.59589      6.41176         0.179940      0.134180      0.098746
     -2.94681      7.73284      7.71253        -0.147267     -0.109984      0.010429
      3.81470      3.96562      3.15032        -0.128739     -0.272350     -0.117071
      3.20809      7.73127     11.01200         0.087806      0.551401      0.105604
     10.18224      3.90269      6.33605        -0.020837      0.080818     -0.007070
      2.98023      0.03342      1.82288         0.058649      0.169385     -0.135403
      1.67894      5.04301      7.73573        -0.121218      0.317934      0.091538
      1.73357     10.30620      7.73163         0.328715     -0.026368      0.113712
      1.79640      2.48251     12.64466        -0.173228      0.271992      0.348879
      8.34965      6.65601      3.21825         0.117307      0.041522      0.105686
     11.03053      0.00074     12.51686         0.094183     -0.023409      0.048898
     10.72388      0.27911      1.32616         0.253823     -0.100405     -0.200552
     11.96290      1.17133      1.42992        -0.026760      0.002404     -0.003340
     -1.33677      8.75153     10.76938        -0.026583     -0.022359     -0.019739
      0.07966      5.25104     11.45135         0.050697      0.008317      0.029830
     -1.91345      6.69915      7.19197         0.028087      0.004280     -0.015965
      2.24676      6.43012      7.27863        -0.104003     -0.239423      0.000169
      7.03124      1.56149      6.73135        -0.188865      0.009237     -0.034550
      5.20034     10.55271     12.25536        -0.011139      0.004492     -0.020818
      6.67028      9.62142      1.59710         0.002795      0.000950      0.014837
     -5.10091     10.35360     12.85642         0.044260      0.027475      0.021132
      8.50035      2.96827      3.25480         0.008660      0.032158      0.000075
      4.91874      5.15773      6.52886        -0.067870     -0.112016     -0.028314
      4.73528      2.88704      2.61457        -0.117417      0.210840      0.048625
      2.33866      8.87473     11.49242         0.175565     -0.288759     -0.065378
      0.28517     10.06140      7.40156        -0.254905     -0.033473     -0.045628
      9.16973      4.89101      6.95214         0.024767     -0.029071      0.002400
      0.27270      2.26641     12.26362         0.076215     -0.010853     -0.046087
      2.03533      1.19462      2.19360         0.025888     -0.045383      0.011769
      6.93629      6.34880      2.69714        -0.058668     -0.029787     -0.038581
     11.08566      3.51166      2.27402        -0.052097      0.027527      0.023026
     -2.33709     10.91064     11.95967        -0.011622      0.011060     -0.000203
     -1.83728      3.65899     11.47469         0.009374      0.126514     -0.093554
     11.50909      3.99303      7.09918         0.032755      0.014145      0.019423
      4.64131      7.50029      7.33027         0.188426     -0.098251     -0.095018
      4.97328      0.10003      6.88280         0.043871      0.153575     -0.085676
      4.66218      7.92091     11.33390        -0.166356     -0.067721     -0.060773
      4.64319      8.13930      2.50766         0.001657     -0.097614      0.053456
      4.18958      0.07544      2.76412         0.057171      0.028959      0.034090
     -4.24868      7.58810      6.90577         0.076731      0.036304      0.032126
      2.30690      3.62983     11.77733         0.018510      0.033463     -0.040157
      2.43428      3.92866      2.53138         0.240079      0.086165      0.110399
      3.02111     11.60140     11.48592        -0.126702     -0.015293     -0.088478
      8.72791      8.08477      2.91410        -0.025896     -0.039916      0.000244
      2.34970     11.46310      6.98484        -0.019637     -0.020523      0.015094
      2.57429      3.98688      7.04630         0.055777     -0.127330     -0.021457
     -4.08525      8.18803     11.72324         0.028457      0.004585      0.010539
      9.51207      0.86405      1.97758        -0.274641      0.136005      0.165293
     -0.15295      2.93315      1.97274         0.105140      0.011647      0.040063
      0.23301     10.79589     11.46981        -0.085600      0.008971      0.012276
     -2.26989      6.10697     11.40996         0.050881     -0.049198     -0.014913
      0.28995      4.90846      7.19305         0.090488     -0.038685     -0.009946
      2.52199      9.02332      7.21106        -0.032756      0.050158      0.029975
      4.75198      2.56816      6.85951        -0.036420      0.037047      0.065271
      7.19923      8.46321     12.25466         0.008908      0.025959      0.031149
      4.19922     10.56031      1.70551        -0.000106     -0.011499      0.019159
      2.53579      1.25000     12.28470         0.145237     -0.259955     -0.077406
      9.33317      5.65514      2.63159        -0.027154      0.017850     -0.012475
      6.89569      6.59932      7.01782        -0.258092     -0.003837     -0.056617
      6.94053      0.98541      2.44178        -0.005188     -0.021625     -0.038528
     -2.39459      9.12372      7.46577         0.038348      0.092607     -0.008838
      2.68330      6.40042     11.49541        -0.091899     -0.221303      0.072523
      4.38575      5.34543      3.03917         0.021301      0.057774      0.029102
     11.73705      1.34294     12.25518         0.061798      0.114621      0.012241
     -4.54440     10.39824      1.91337        -0.057350     -0.124913      0.002798
      9.67125      2.48249      6.50292        -0.010853     -0.042315     -0.001590
     -1.59942      3.03177     14.02346         0.018340      0.020465      0.071267
     -1.45074     11.04443      9.47132         0.008002      0.012173     -0.024299
     -1.31140      4.90096      9.41664         0.022581      0.008344     -0.094709
      3.08245      7.67607      9.43541        -0.021515     -0.034190      0.004628
      5.45662      1.41502      4.80022        -0.033318      0.034156     -0.298225
      4.85876      8.58588     14.10877        -0.023180      0.008759      0.186928
      3.48383      0.24664      0.39990        -0.021618      0.001144      0.127569
     10.42967      4.26600      4.88169         0.002932      0.003964     -0.001411
      5.39058      7.06609      4.99808         0.004845     -0.001401      0.075425
     -3.23865      7.43132      9.16652         0.005197      0.007569     -0.018733
      1.79139      4.90458      9.22929        -0.000701      0.001462     -0.010847
      3.60876      3.68897      4.70527        -0.002349     -0.018436      0.128610
     10.41393      0.08394     13.98287        -0.011666     -0.023503      0.079887
      8.79599      8.36392      0.09987         0.010295     -0.043776      0.063039
      8.64848      0.64345      4.47980        -0.010957      0.004620     -0.048590
      2.02481     10.40800      9.21030        -0.036378     -0.002690     -0.131973
      1.85934      2.87611     14.11380        -0.013617     -0.060458     -0.291650
      8.32082      6.45820      4.74301        -0.020911     -0.002584     -0.113064
 -----------------------------------------------------------------------------------
    total drift:                                0.495570     -0.063220     -0.418192


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95449777 eV

  energy  without entropy=    -1004.95449777  energy(sigma->0) =    -1004.95449777
 
 d Force = 0.1075257E-02[ 0.104E-02, 0.111E-02]  d Energy = 0.1064328E-02 0.109E-04
 d Force =-0.3426145E+00[-0.343E+00,-0.342E+00]  d Ewald  =-0.3444740E+00 0.186E-02


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


    POTLOK:  cpu time      2.2891: real time      2.2952


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


 stress matrix after NEB project (eV)
      0.50982     -0.18772     -0.61838
     -0.18624      0.74943     -0.22667
     -0.61841     -0.22606     -0.03692
  FORCES: max atom, RMS     0.568247    0.173792
  FORCE total and by dimension    1.814439    0.551401
  Stress total and by dimension    1.326713    0.749431


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


    WAVPRE:  cpu time      0.0199: real time      0.0201
    FEWALD:  cpu time      0.0024: real time      0.0024
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.47 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1757: real time      0.1761
    POTLOK:  cpu time      2.3416: real time      2.3476
    EDDIAG:  cpu time      0.5318: real time      0.5334
     LOOP+:  cpu time     38.3750: real time     38.4795


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7735: real time      2.7810
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7829: real time      2.7904

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.2397337E-03  (-0.2977506E-04)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345984 magnetization       0.0691982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.87270956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55243830
  PAW double counting   =     84605.21812153   -92038.49814968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50231810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473597 eV

  energy without entropy =    -1004.95473597  energy(sigma->0) =    -1004.95473597


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




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


    TRIAL :  cpu time      2.2378: real time      2.2438
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2393: real time      2.2453

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1072243E-05  (-0.1073891E-05)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345984 magnetization       0.0691982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.87270956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55243830
  PAW double counting   =     84605.21812153   -92038.49814968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50231917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473704 eV

  energy without entropy =    -1004.95473704  energy(sigma->0) =    -1004.95473704


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




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


    TRIAL :  cpu time      1.9208: real time      1.9259
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9218: real time      1.9273

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1775916E-06  (-0.1766543E-06)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345984 magnetization       0.0691982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.87270956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55243830
  PAW double counting   =     84605.21812153   -92038.49814968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50231935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473722 eV

  energy without entropy =    -1004.95473722  energy(sigma->0) =    -1004.95473722


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




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


    TRIAL :  cpu time      1.7704: real time      1.7749
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7712: real time      1.7778

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.9164796E-07  (-0.9178709E-07)
 number of electron     771.0000099 magnetization      -0.9999999
 augmentation part      164.2345984 magnetization       0.0691982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.87270956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55243830
  PAW double counting   =     84605.21812153   -92038.49814968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50231944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473731 eV

  energy without entropy =    -1004.95473731  energy(sigma->0) =    -1004.95473731


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6567: real time      1.6612
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      1.7999: real time      1.8048

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.6516348E-07  (-0.6641750E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2352851 magnetization       0.0691594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.87270956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55243830
  PAW double counting   =     84605.21812153   -92038.49814968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50231950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473738 eV

  energy without entropy =    -1004.95473738  energy(sigma->0) =    -1004.95473738


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4604
    SETDIJ:  cpu time      1.7778: real time      1.7824
    TRIAL :  cpu time      2.0552: real time      2.0609
    CORREC:  cpu time      3.1543: real time      3.1628
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.6130: real time      7.6336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2122158E-04  (-0.3202224E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351237 magnetization       0.0691607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.99978720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56155219
  PAW double counting   =     84604.74288421   -92038.03521970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37202720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95471616 eV

  energy without entropy =    -1004.95471616  energy(sigma->0) =    -1004.95471616


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




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


    POTLOK:  cpu time      0.5355: real time      0.5368
    SETDIJ:  cpu time      1.8514: real time      1.8563
    TRIAL :  cpu time      2.0159: real time      2.0216
    CORREC:  cpu time      3.2594: real time      3.2684
    EDDIAG:  cpu time      0.5108: real time      0.5120
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      8.3229: real time      8.3453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9070791E-06  (-0.4611507E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351330 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76719704
  Ewald energy   TEWEN  =     -5702.89615710
  -Hartree energ DENC   =    -63911.96428826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56001297
  PAW double counting   =     84604.72037711   -92037.99846180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.42023862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95471706 eV

  energy without entropy =    -1004.95471706  energy(sigma->0) =    -1004.95471706


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


  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 -86.5680       2 -54.1857       3 -52.7517       4 -55.0001       5 -55.1817
       6 -50.7714       7 -51.9560       8 -52.2817       9 -50.2515      10-103.9153
      11-104.6856      12-104.0007      13-105.3718      14-106.1460      15-104.7628
      16-105.3556      17-106.4944      18-105.5969      19-105.2611      20-105.5613
      21-105.4186      22-104.1806      23-105.8675      24 -85.3654      25 -85.5142
      26 -86.4596      27 -84.6379      28 -85.5540      29 -85.5785      30 -84.8146
      31 -84.0086      32 -86.7157      33 -85.5113      34 -85.2356      35 -84.3001
      36 -86.0212      37 -86.2028      38-126.3708      39-122.9052      40-125.6999
      41-125.1290      42-127.4815      43-125.5323      44-125.5888      45-123.3565
      46-122.4824      47-123.7744      48-127.4740      49-125.4738      50-125.4782
      51-125.5252      52-125.1274      53-126.3877      54-124.5224      55-124.7688
      56-124.0595      57-122.7192      58-126.3875      59-125.1767      60-127.2881
      61-125.3991      62-125.3145      63-123.7873      64-124.4521      65-124.9900
      66-125.5756      67-125.4270      68-125.7725      69-124.2844      70-125.4788
      71-127.4982      72-122.5412      73-126.3279      74-124.1832      75-123.1237
      76-124.9997      77-126.3867      78-126.7508      79-126.9447      80-122.6255
      81-126.1018      82-124.8733      83-124.5019      84-126.1079      85-123.8494
      86-124.9542      87-125.8577      88-125.6570      89-126.8166      90-124.2049
      91-125.1772      92-125.5996      93-123.0735      94-125.7119      95-127.0041
      96-125.5793      97-123.5965      98-124.1623      99-124.8886     100-126.1373
     101-124.5710     102-126.6742     103-126.8677     104-127.2581     105-122.2996
     106-123.9811     107-125.5906     108-125.3818     109-124.9296
 
 
 
 E-fermi :   0.2418     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2417529186

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1386      1.00000
      2    -140.9470      1.00000
      3    -140.1350      1.00000
      4    -138.6848      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8844      1.00000
     10    -107.3195      1.00000
     11    -106.9723      1.00000
     12    -106.6925      1.00000
     13    -106.4201      1.00000
     14    -106.3862      1.00000
     15    -106.2396      1.00000
     16    -106.1960      1.00000
     17    -106.1764      1.00000
     18    -106.0854      1.00000
     19    -105.5860      1.00000
     20    -105.5088      1.00000
     21    -105.0030      1.00000
     22    -104.8253      1.00000
     23    -104.7380      1.00000
     24     -95.3805      1.00000
     25     -95.3572      1.00000
     26     -95.3381      1.00000
     27     -95.1854      1.00000
     28     -95.1714      1.00000
     29     -95.1411      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9580      1.00000
     34     -92.8986      1.00000
     35     -92.8385      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
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     49     -69.7920      1.00000
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     52     -67.0409      1.00000
     53     -67.0258      1.00000
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    519       9.6540      0.00000
    520       9.7074      0.00000
 Fermi energy:         0.2417529186

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1385      1.00000
      2    -140.9470      1.00000
      3    -140.1350      1.00000
      4    -138.6848      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1829      1.00000
      9    -113.8048      1.00000
     10    -107.3196      1.00000
     11    -106.9723      1.00000
     12    -106.6925      1.00000
     13    -106.4201      1.00000
     14    -106.3862      1.00000
     15    -106.2396      1.00000
     16    -106.1960      1.00000
     17    -106.1764      1.00000
     18    -106.0855      1.00000
     19    -105.5860      1.00000
     20    -105.5088      1.00000
     21    -105.0030      1.00000
     22    -104.8253      1.00000
     23    -104.7380      1.00000
     24     -95.3803      1.00000
     25     -95.3572      1.00000
     26     -95.3379      1.00000
     27     -95.1854      1.00000
     28     -95.1714      1.00000
     29     -95.1411      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9580      1.00000
     34     -92.8986      1.00000
     35     -92.8385      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9299      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4028      1.00000
     46     -90.3973      1.00000
     47     -90.3876      1.00000
     48     -69.7770      1.00000
     49     -69.7243      1.00000
     50     -69.7090      1.00000
     51     -67.0778      1.00000
     52     -67.0412      1.00000
     53     -67.0259      1.00000
     54     -66.7307      1.00000
     55     -66.6893      1.00000
     56     -66.6808      1.00000
     57     -66.4478      1.00000
     58     -66.4169      1.00000
     59     -66.3975      1.00000
     60     -66.1768      1.00000
     61     -66.1572      1.00000
     62     -66.1530      1.00000
     63     -66.1209      1.00000
     64     -66.1171      1.00000
     65     -66.0637      1.00000
     66     -65.9998      1.00000
     67     -65.9942      1.00000
     68     -65.9521      1.00000
     69     -65.9440      1.00000
     70     -65.9335      1.00000
     71     -65.9096      1.00000
     72     -65.9096      1.00000
     73     -65.8963      1.00000
     74     -65.8535      1.00000
     75     -65.8500      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3323      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2901      1.00000
     82     -65.2485      1.00000
     83     -65.1698      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6759      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2366      1.00000
     94     -25.9273      1.00000
     95     -25.8131      1.00000
     96     -25.2550      1.00000
     97     -25.1131      1.00000
     98     -24.9989      1.00000
     99     -24.8979      1.00000
    100     -24.8572      1.00000
    101     -24.8255      1.00000
    102     -24.5789      1.00000
    103     -24.3769      1.00000
    104     -24.1185      1.00000
    105     -23.9117      1.00000
    106     -23.8886      1.00000
    107     -23.8008      1.00000
    108     -23.7053      1.00000
    109     -23.6765      1.00000
    110     -23.4114      1.00000
    111     -23.3605      1.00000
    112     -23.2502      1.00000
    113     -23.2083      1.00000
    114     -23.1689      1.00000
    115     -23.1266      1.00000
    116     -23.0916      1.00000
    117     -23.0534      1.00000
    118     -22.9635      1.00000
    119     -22.9258      1.00000
    120     -22.8547      1.00000
    121     -22.8223      1.00000
    122     -22.5964      1.00000
    123     -22.4440      1.00000
    124     -22.4129      1.00000
    125     -22.3162      1.00000
    126     -22.2904      1.00000
    127     -22.2721      1.00000
    128     -22.2635      1.00000
    129     -22.2350      1.00000
    130     -22.1719      1.00000
    131     -22.0871      1.00000
    132     -22.0337      1.00000
    133     -22.0225      1.00000
    134     -22.0143      1.00000
    135     -21.9363      1.00000
    136     -21.7821      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5855      1.00000
    140     -21.5533      1.00000
    141     -21.4925      1.00000
    142     -21.3584      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
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    147     -20.9935      1.00000
    148     -20.9205      1.00000
    149     -20.8462      1.00000
    150     -20.8021      1.00000
    151     -20.6841      1.00000
    152     -20.3755      1.00000
    153     -20.3189      1.00000
    154     -20.1214      1.00000
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    156     -19.9348      1.00000
    157     -19.8340      1.00000
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    166     -14.4047      1.00000
    167     -13.8569      1.00000
    168     -13.6205      1.00000
    169     -13.3361      1.00000
    170     -12.7861      1.00000
    171     -12.5719      1.00000
    172     -12.5165      1.00000
    173     -12.3138      1.00000
    174     -12.1427      1.00000
    175     -11.9133      1.00000
    176     -11.6556      1.00000
    177     -11.5174      1.00000
    178     -11.4665      1.00000
    179     -11.2553      1.00000
    180     -11.1839      1.00000
    181     -11.1316      1.00000
    182     -10.9383      1.00000
    183     -10.7754      1.00000
    184     -10.6860      1.00000
    185     -10.5800      1.00000
    186     -10.5273      1.00000
    187     -10.3265      1.00000
    188     -10.2643      1.00000
    189     -10.1717      1.00000
    190     -10.0720      1.00000
    191      -9.9525      1.00000
    192      -9.8732      1.00000
    193      -9.8234      1.00000
    194      -9.7401      1.00000
    195      -9.7062      1.00000
    196      -9.6344      1.00000
    197      -9.6010      1.00000
    198      -9.5180      1.00000
    199      -9.4095      1.00000
    200      -9.3306      1.00000
    201      -9.1510      1.00000
    202      -9.0936      1.00000
    203      -9.0151      1.00000
    204      -8.9483      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7360      1.00000
    210      -8.6510      1.00000
    211      -8.5904      1.00000
    212      -8.4939      1.00000
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    214      -8.3756      1.00000
    215      -8.3165      1.00000
    216      -8.2581      1.00000
    217      -8.1192      1.00000
    218      -8.0774      1.00000
    219      -8.0536      1.00000
    220      -8.0277      1.00000
    221      -7.9345      1.00000
    222      -7.9219      1.00000
    223      -7.7937      1.00000
    224      -7.7423      1.00000
    225      -7.6787      1.00000
    226      -7.6170      1.00000
    227      -7.5755      1.00000
    228      -7.5440      1.00000
    229      -7.4579      1.00000
    230      -7.3900      1.00000
    231      -7.3386      1.00000
    232      -7.2921      1.00000
    233      -7.2702      1.00000
    234      -7.2467      1.00000
    235      -7.1235      1.00000
    236      -7.0719      1.00000
    237      -7.0489      1.00000
    238      -7.0057      1.00000
    239      -6.9746      1.00000
    240      -6.9382      1.00000
    241      -6.8373      1.00000
    242      -6.8192      1.00000
    243      -6.7473      1.00000
    244      -6.7232      1.00000
    245      -6.6786      1.00000
    246      -6.6342      1.00000
    247      -6.5497      1.00000
    248      -6.4951      1.00000
    249      -6.4679      1.00000
    250      -6.4169      1.00000
    251      -6.3576      1.00000
    252      -6.3468      1.00000
    253      -6.2702      1.00000
    254      -6.2584      1.00000
    255      -6.2338      1.00000
    256      -6.1977      1.00000
    257      -6.1801      1.00000
    258      -6.1618      1.00000
    259      -6.1198      1.00000
    260      -6.1024      1.00000
    261      -6.0606      1.00000
    262      -6.0553      1.00000
    263      -5.9994      1.00000
    264      -5.9702      1.00000
    265      -5.9227      1.00000
    266      -5.8850      1.00000
    267      -5.8689      1.00000
    268      -5.8305      1.00000
    269      -5.8025      1.00000
    270      -5.7876      1.00000
    271      -5.7385      1.00000
    272      -5.6926      1.00000
    273      -5.6877      1.00000
    274      -5.6624      1.00000
    275      -5.5951      1.00000
    276      -5.5764      1.00000
    277      -5.5494      1.00000
    278      -5.5334      1.00000
    279      -5.5191      1.00000
    280      -5.4872      1.00000
    281      -5.4724      1.00000
    282      -5.4432      1.00000
    283      -5.4217      1.00000
    284      -5.4088      1.00000
    285      -5.3878      1.00000
    286      -5.3277      1.00000
    287      -5.2941      1.00000
    288      -5.2613      1.00000
    289      -5.2163      1.00000
    290      -5.2103      1.00000
    291      -5.1817      1.00000
    292      -5.1734      1.00000
    293      -5.1297      1.00000
    294      -5.0970      1.00000
    295      -5.0569      1.00000
    296      -5.0516      1.00000
    297      -4.9908      1.00000
    298      -4.9683      1.00000
    299      -4.9536      1.00000
    300      -4.9297      1.00000
    301      -4.9196      1.00000
    302      -4.8993      1.00000
    303      -4.8872      1.00000
    304      -4.8708      1.00000
    305      -4.8035      1.00000
    306      -4.7508      1.00000
    307      -4.7213      1.00000
    308      -4.7052      1.00000
    309      -4.6153      1.00000
    310      -4.6023      1.00000
    311      -4.5850      1.00000
    312      -4.5563      1.00000
    313      -4.5387      1.00000
    314      -4.5113      1.00000
    315      -4.4606      1.00000
    316      -4.4397      1.00000
    317      -4.4069      1.00000
    318      -4.3930      1.00000
    319      -4.3769      1.00000
    320      -4.3506      1.00000
    321      -4.2946      1.00000
    322      -4.2786      1.00000
    323      -4.2575      1.00000
    324      -4.2059      1.00000
    325      -4.2026      1.00000
    326      -4.1810      1.00000
    327      -4.1568      1.00000
    328      -4.1459      1.00000
    329      -4.1239      1.00000
    330      -4.0812      1.00000
    331      -4.0346      1.00000
    332      -4.0167      1.00000
    333      -3.9280      1.00000
    334      -3.9034      1.00000
    335      -3.8508      1.00000
    336      -3.8460      1.00000
    337      -3.8074      1.00000
    338      -3.7998      1.00000
    339      -3.7813      1.00000
    340      -3.7433      1.00000
    341      -3.7283      1.00000
    342      -3.7088      1.00000
    343      -3.6526      1.00000
    344      -3.5831      1.00000
    345      -3.5495      1.00000
    346      -3.5293      1.00000
    347      -3.4988      1.00000
    348      -3.4591      1.00000
    349      -3.3918      1.00000
    350      -3.3137      1.00000
    351      -3.2816      1.00000
    352      -3.2314      1.00000
    353      -3.1969      1.00000
    354      -3.1847      1.00000
    355      -3.1286      1.00000
    356      -3.0893      1.00000
    357      -3.0489      1.00000
    358      -3.0267      1.00000
    359      -2.9850      1.00000
    360      -2.9222      1.00000
    361      -2.9062      1.00000
    362      -2.8717      1.00000
    363      -2.8302      1.00000
    364      -2.7892      1.00000
    365      -2.7418      1.00000
    366      -2.7138      1.00000
    367      -2.6959      1.00000
    368      -2.5681      1.00000
    369      -2.5300      1.00000
    370      -2.5003      1.00000
    371      -2.4358      1.00000
    372      -2.3022      1.00000
    373      -2.2677      1.00000
    374      -2.1428      1.00000
    375      -1.8281      1.00000
    376      -1.7191      1.00000
    377      -1.6830      1.00000
    378      -1.4529      1.00000
    379      -1.2741      1.00000
    380      -1.1210      1.00000
    381      -0.5887      1.00000
    382      -0.5562      1.00000
    383      -0.5316      1.00000
    384      -0.5113      1.00000
    385      -0.4972      1.00000
    386      -0.2149      1.00000
    387       3.2779      0.00000
    388       3.8065      0.00000
    389       3.8415      0.00000
    390       4.0313      0.00000
    391       4.3039      0.00000
    392       4.6018      0.00000
    393       4.6987      0.00000
    394       4.8668      0.00000
    395       4.9330      0.00000
    396       4.9958      0.00000
    397       5.0688      0.00000
    398       5.1994      0.00000
    399       5.2544      0.00000
    400       5.4027      0.00000
    401       5.4702      0.00000
    402       5.5062      0.00000
    403       5.5711      0.00000
    404       5.6005      0.00000
    405       5.7113      0.00000
    406       5.7388      0.00000
    407       5.8186      0.00000
    408       5.8311      0.00000
    409       5.8654      0.00000
    410       5.9086      0.00000
    411       5.9938      0.00000
    412       6.0470      0.00000
    413       6.0674      0.00000
    414       6.1108      0.00000
    415       6.1735      0.00000
    416       6.2071      0.00000
    417       6.2975      0.00000
    418       6.3330      0.00000
    419       6.4157      0.00000
    420       6.4338      0.00000
    421       6.4666      0.00000
    422       6.5243      0.00000
    423       6.5672      0.00000
    424       6.5825      0.00000
    425       6.6608      0.00000
    426       6.6750      0.00000
    427       6.7357      0.00000
    428       6.7887      0.00000
    429       6.8305      0.00000
    430       6.8505      0.00000
    431       6.8890      0.00000
    432       6.9496      0.00000
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    454       7.6472      0.00000
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    480       8.3588      0.00000
    481       8.4009      0.00000
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    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5425      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
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    492       8.7060      0.00000
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    508       9.2670      0.00000
    509       9.2887      0.00000
    510       9.3118      0.00000
    511       9.3344      0.00000
    512       9.4000      0.00000
    513       9.4189      0.00000
    514       9.4502      0.00000
    515       9.5094      0.00000
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    518       9.6096      0.00000
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    520       9.6955      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.022  16.007 -16.342   0.016   0.036   0.019   0.014   0.031
 16.007   3.759  -6.467  -0.004  -0.004  -0.002  -0.004  -0.003
-16.342  -6.467  15.987  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.168   0.004   0.007 -63.802   0.005
  0.036  -0.004   0.004   0.004 -73.187  -0.006   0.005 -63.818
  0.019  -0.002   0.005   0.007  -0.006 -73.172   0.007  -0.006
  0.014  -0.004  -0.005 -63.802   0.005   0.007 -55.683   0.006
  0.031  -0.003   0.004   0.005 -63.818  -0.006   0.006 -55.696
  0.016  -0.001   0.004   0.007  -0.006 -63.806   0.007  -0.005
  0.015   0.003   0.001   8.618  -0.022  -0.008   5.058  -0.023
  0.013  -0.006   0.016  -0.022   8.604   0.005  -0.023   5.045
  0.004  -0.005   0.009  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.030
 -0.006  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.076  16.004 -16.304   0.021   0.037   0.019   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.460   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.121   0.027   0.021 -63.756   0.023
  0.037  -0.005   0.007   0.027 -73.130  -0.016   0.023 -63.765
  0.019  -0.002   0.003   0.021  -0.016 -73.123   0.017  -0.013
  0.019  -0.006   0.000 -63.756   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.765  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.758   0.014  -0.011
  0.031   0.005  -0.041   8.714   0.017   0.013   5.127   0.013
  0.017  -0.004   0.011   0.017   8.721  -0.008   0.013   5.133
  0.002  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.022  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.000  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.021  -0.023   0.000  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.000  -0.006  -0.019   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.004   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.004   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.008  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.146   0.031  -0.025  -0.158  -0.034   0.028   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.146  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.008  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.003
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.013   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.028  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.013  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.008  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.003   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2764: real time      0.2773
    STRESS:  cpu time      2.8446: real time      2.8522
    FORCOR:  cpu time      0.4319: real time      0.4332
    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   992.76720   992.76720   992.76720
  Ewald     185.41178 -2478.62136 -3410.03016 -1637.67008  -380.15540 -2989.32306
  Hartree 23054.68256 20886.25637 19971.02431 -1553.77818  -339.88124 -2882.70778
  E(xc)   -4580.21454 -4580.16485 -4579.10761     0.02623     0.22330    -0.26362
  Local  -38619.19264-33792.56055-31943.22217  3192.68946   719.48666  5872.58784
  n-local   440.83249   425.06060   412.66720     0.00572    -2.28658     2.70076
  augment  3755.27771  3755.58804  3757.13632     0.31060     0.19767    -0.61337
  Kinetic 14770.96840 14792.44899 14798.75906    -1.76727     2.19210    -2.98723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.53295     0.77444    -0.00585    -0.18352    -0.22348    -0.60645
  in kB       0.37033     0.53814    -0.00406    -0.12753    -0.15529    -0.42140
  external pressure =        0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.71
      direct lattice vectors                 reciprocal lattice vectors
    13.853288247  0.127643638  0.076105571     0.071798770  0.041938858 -0.000030043
    -6.812923689 11.663539754 -0.133111981    -0.000789969  0.085284473  0.000757528
     0.079159913 -0.125352056 14.195019661    -0.000392352  0.000574892  0.070454508

  length of vectors
    13.854085326 13.508212598 14.195793835     0.083150058  0.085291495  0.070457946


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.661E+00 -.561E+01 -.159E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.929E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.931E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.199E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.533E+00 -.602E+00 -.190E+01
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 -----------------------------------------------------------------------------------------------
   -.218E+02 -.495E+01 0.188E+02   0.483E-12 -.207E-11 -.270E-12   0.223E+02 0.491E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69676      3.75588      9.31428         0.090401     -0.079450      0.110447
     -1.28886      2.57442     12.54470        -0.099285     -0.148946      0.001605
     12.25067      2.85336      1.48491         0.002974     -0.056498     -0.129747
      3.12144      7.68362      7.84888        -0.106117      0.090530      0.019776
      3.99572      3.85149      6.25064         0.044261      0.075807     -0.196424
     -1.24478     10.37190     10.94547         0.089263      0.009214     -0.020126
      5.16345      9.16662      1.39922        -0.007892      0.069990     -0.118953
      8.33439      1.38967      3.09317         0.131647     -0.021234      0.027824
      8.66709      8.85861     12.81572        -0.178167      0.017071     -0.096195
     -3.71309     11.34813     12.81705        -0.063563     -0.002655      0.008561
      5.59343      8.80161     12.57429         0.132138      0.023284     -0.138031
      8.34457      9.14700      1.54256        -0.015209      0.018432      0.020357
      1.50739      2.73614      1.63553        -0.133823     -0.066112     -0.007882
     -1.39582      5.13330      7.70486        -0.023935      0.003629     -0.007950
      9.80812      4.08825      3.23782        -0.015637     -0.012498      0.022798
      5.37840      1.28481      3.04446        -0.081717     -0.070089      0.042051
      1.73824      5.04624     10.99487         0.006390     -0.017215     -0.017027
      8.64768      1.14409      6.11324         0.014885      0.002101      0.010410
     -1.38641     10.47993      7.88688         0.021913      0.021407      0.022621
      5.34876      6.77811      3.22972        -0.026592      0.092183     -0.024182
      1.77861     10.45690     10.94852         0.057739      0.031984      0.015616
     -2.73705      7.74830     10.84747         0.048638      0.004920     -0.042797
      8.57101      6.44870      6.42796         0.034439     -0.001557      0.008933
     -1.33919      5.04642     10.92518        -0.153621     -0.013708      0.102798
      5.59300      1.33851      6.28550         0.231748     -0.240436      0.324162
      5.52033      6.59590      6.41177         0.178347      0.134313      0.098686
     -2.94683      7.73284      7.71254        -0.145917     -0.108978      0.010184
      3.81470      3.96561      3.15031        -0.128097     -0.269299     -0.115499
      3.20809      7.73131     11.01202         0.087195      0.546572      0.104501
     10.18225      3.90270      6.33605        -0.019782      0.079607     -0.007022
      2.98023      0.03343      1.82287         0.058231      0.167410     -0.133259
      1.67892      5.04304      7.73575        -0.119998      0.314072      0.091169
      1.73359     10.30621      7.73164         0.325605     -0.026493      0.112575
      1.79639      2.48253     12.64469        -0.171704      0.268514      0.345250
      8.34967      6.65602      3.21825         0.116791      0.041319      0.105127
     11.03054      0.00075     12.51687         0.093571     -0.023931      0.048356
     10.72390      0.27910      1.32614         0.251570     -0.099567     -0.198678
     11.96291      1.17133      1.42992        -0.024499      0.001399     -0.005639
     -1.33679      8.75153     10.76940        -0.023070     -0.021898     -0.020702
      0.07965      5.25105     11.45136         0.052099      0.008351      0.030831
     -1.91346      6.69915      7.19198         0.027784      0.002918     -0.016410
      2.24676      6.43011      7.27864        -0.105576     -0.238533      0.000759
      7.03122      1.56149      6.73135        -0.184987      0.007083     -0.034325
      5.20034     10.55273     12.25538        -0.009612      0.001125     -0.020428
      6.67028      9.62143      1.59709         0.003203      0.004517      0.014998
     -5.10092     10.35361     12.85643         0.038898      0.026508      0.021729
      8.50036      2.96827      3.25480         0.007960      0.031199      0.001196
      4.91873      5.15774      6.52887        -0.066823     -0.112490     -0.025225
      4.73526      2.88707      2.61457        -0.115487      0.204265      0.046792
      2.33867      8.87472     11.49242         0.174269     -0.281502     -0.064277
      0.28514     10.06142      7.40157        -0.250929     -0.033823     -0.045986
      9.16973      4.89101      6.95214         0.024748     -0.027694      0.002482
      0.27270      2.26641     12.26364         0.075186     -0.011989     -0.043330
      2.03533      1.19462      2.19360         0.025366     -0.043750      0.011054
      6.93629      6.34880      2.69714        -0.058929     -0.029534     -0.037642
     11.08567      3.51166      2.27401        -0.051387      0.026967      0.022906
     -2.33710     10.91065     11.95968        -0.011048      0.010113      0.000355
     -1.83728      3.65901     11.47470         0.007419      0.125428     -0.092246
     11.50910      3.99303      7.09918         0.033503      0.013480      0.019571
      4.64133      7.50029      7.33026         0.188915     -0.097028     -0.094451
      4.97328      0.10004      6.88280         0.044317      0.149213     -0.084348
      4.66216      7.92092     11.33390        -0.161703     -0.062670     -0.059209
      4.64319      8.13931      2.50767        -0.000071     -0.094059      0.054095
      4.18958      0.07545      2.76412         0.055675      0.027443      0.034013
     -4.24869      7.58811      6.90579         0.073566      0.035011      0.031277
      2.30689      3.62983     11.77733         0.017639      0.034692     -0.038729
      2.43430      3.92867      2.53139         0.234696      0.083656      0.107733
      3.02109     11.60141     11.48592        -0.124615     -0.016656     -0.087914
      8.72791      8.08477      2.91409        -0.023917     -0.038272      0.002667
      2.34970     11.46311      6.98484        -0.017195     -0.019835      0.014117
      2.57428      3.98687      7.04629         0.058166     -0.127497     -0.021103
     -4.08526      8.18803     11.72325         0.026608      0.004047      0.009590
      9.51205      0.86405      1.97759        -0.267621      0.133222      0.160957
     -0.15294      2.93316      1.97274         0.102971      0.010678      0.038783
      0.23300     10.79591     11.46982        -0.081976      0.006558      0.012698
     -2.26989      6.10698     11.40997         0.049109     -0.049447     -0.014479
      0.28995      4.90847      7.19305         0.088503     -0.036932     -0.009810
      2.52198      9.02334      7.21108        -0.031536      0.051136      0.029903
      4.75198      2.56816      6.85952        -0.037663      0.040239      0.067340
      7.19922      8.46322     12.25468         0.009165      0.026120      0.027033
      4.19922     10.56031      1.70550         0.001048     -0.012366      0.019074
      2.53580      1.24999     12.28471         0.141144     -0.255099     -0.074436
      9.33317      5.65514      2.63159        -0.024370      0.017525     -0.011814
      6.89567      6.59933      7.01781        -0.252533     -0.003312     -0.054622
      6.94054      0.98540      2.44177        -0.005838     -0.021500     -0.038379
     -2.39460      9.12373      7.46578         0.036901      0.091848     -0.009155
      2.68329      6.40041     11.49542        -0.091692     -0.218897      0.074202
      4.38575      5.34543      3.03915         0.020250      0.058400      0.029904
     11.73706      1.34295     12.25519         0.061247      0.112449      0.013546
     -4.54441     10.39825      1.91338        -0.056066     -0.121928      0.002849
      9.67125      2.48249      6.50292        -0.010177     -0.042061     -0.001202
     -1.59944      3.03178     14.02348         0.018722      0.018828      0.069895
     -1.45075     11.04444      9.47133         0.009466      0.013299     -0.024225
     -1.31141      4.90096      9.41664         0.021745      0.007569     -0.094729
      3.08245      7.67608      9.43542        -0.021549     -0.030356      0.007007
      5.45662      1.41502      4.80020        -0.032098      0.032519     -0.293578
      4.85875      8.58588     14.10880        -0.022109      0.011387      0.177145
      3.48383      0.24664      0.39991        -0.020513      0.003321      0.123036
     10.42967      4.26600      4.88169         0.003620      0.005134     -0.001952
      5.39058      7.06609      4.99809         0.005462      0.001409      0.072717
     -3.23865      7.43133      9.16654         0.003135      0.005247     -0.018706
      1.79139      4.90458      9.22930        -0.000160      0.001827     -0.011082
      3.60877      3.68898      4.70527        -0.003546     -0.019206      0.127075
     10.41393      0.08394     13.98289        -0.009134     -0.023960      0.079651
      8.79600      8.36392      0.09986         0.006708     -0.043432      0.060663
      8.64849      0.64345      4.47979        -0.009942      0.002911     -0.046733
      2.02480     10.40801      9.21030        -0.033199     -0.004646     -0.128043
      1.85934      2.87611     14.11379        -0.014939     -0.060119     -0.285058
      8.32083      6.45820      4.74301        -0.019395     -0.002240     -0.109712
 -----------------------------------------------------------------------------------
    total drift:                                0.478333     -0.034736     -0.420572


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95471706 eV

  energy  without entropy=    -1004.95471706  energy(sigma->0) =    -1004.95471706
 
 d Force = 0.2354066E-03[ 0.234E-03, 0.237E-03]  d Energy = 0.2192986E-03 0.161E-04
 d Force =-0.7773428E-01[-0.777E-01,-0.777E-01]  d Ewald  =-0.7815672E-01 0.422E-03


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


    POTLOK:  cpu time      2.3077: real time      2.3136


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


 stress matrix after NEB project (eV)
      0.53295     -0.18500     -0.60645
     -0.18352      0.77444     -0.22409
     -0.60648     -0.22348     -0.00585
  FORCES: max atom, RMS     0.563262    0.171129
  FORCE total and by dimension    1.786642    0.546572
  Stress total and by dimension    1.336973    0.774443


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


    WAVPRE:  cpu time      0.0196: real time      0.0198
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1730: real time      0.1734
    POTLOK:  cpu time      2.3820: real time      2.3884
    EDDIAG:  cpu time      0.5171: real time      0.5183
     LOOP+:  cpu time     37.2699: real time     37.3747


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      1.8592: real time      1.8642
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8666: real time      1.8716

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.5836830E-04  (-0.2518594E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351330 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.96585754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55914222
  PAW double counting   =     84604.73208760   -92038.01207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.43405431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477453 eV

  energy without entropy =    -1004.95477453  energy(sigma->0) =    -1004.95477453


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




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


    TRIAL :  cpu time      1.8223: real time      1.8273
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8234: real time      1.8288

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3089954E-06  (-0.3100902E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351330 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.96585754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55914222
  PAW double counting   =     84604.73208760   -92038.01207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.43405462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477483 eV

  energy without entropy =    -1004.95477483  energy(sigma->0) =    -1004.95477483


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




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


    TRIAL :  cpu time      1.6689: real time      1.6732
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6698: real time      1.6746

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1489971E-06  (-0.1484057E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351330 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.96585754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55914222
  PAW double counting   =     84604.73208760   -92038.01207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.43405477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477498 eV

  energy without entropy =    -1004.95477498  energy(sigma->0) =    -1004.95477498


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




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


    TRIAL :  cpu time      1.6652: real time      1.6698
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6662: real time      1.6712

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.9787618E-07  (-0.9734829E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351330 magnetization       0.0691593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.96585754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55914222
  PAW double counting   =     84604.73208760   -92038.01207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.43405487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477508 eV

  energy without entropy =    -1004.95477508  energy(sigma->0) =    -1004.95477508


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6406: real time      1.6451
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      1.7849: real time      1.7899

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.6983464E-07  (-0.7127394E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2347950 magnetization       0.0691501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.96585754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55914222
  PAW double counting   =     84604.73208760   -92038.01207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.43405494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477515 eV

  energy without entropy =    -1004.95477515  energy(sigma->0) =    -1004.95477515


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4584
    SETDIJ:  cpu time      1.7829: real time      1.7875
    TRIAL :  cpu time      2.0721: real time      2.0779
    CORREC:  cpu time      3.2857: real time      3.2948
    EDDIAG:  cpu time      0.5107: real time      0.5119
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      8.2520: real time      8.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9871699E-05  (-0.8024068E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344420 magnetization       0.0691589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76657112
  Ewald energy   TEWEN  =     -5702.87743301
  -Hartree energ DENC   =    -63911.87529108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55152088
  PAW double counting   =     84605.27664859   -92038.58365049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.48997290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95476528 eV

  energy without entropy =    -1004.95476528  energy(sigma->0) =    -1004.95476528


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


  average scaling for gradient   0.9305


 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 -86.5794       2 -54.1855       3 -52.7517       4 -54.9995       5 -55.1823
       6 -50.7713       7 -51.9559       8 -52.2817       9 -50.2516      10-103.9152
      11-104.6858      12-104.0008      13-105.3718      14-106.1462      15-104.7629
      16-105.3557      17-106.4949      18-105.5969      19-105.2613      20-105.5616
      21-105.4185      22-104.1804      23-105.8674      24 -85.3652      25 -85.5141
      26 -86.4595      27 -84.6376      28 -85.5537      29 -85.5785      30 -84.8144
      31 -84.0085      32 -86.7159      33 -85.5110      34 -85.2356      35 -84.2998
      36 -86.0209      37 -86.2027      38-126.3706      39-122.9060      40-125.7009
      41-125.1291      42-127.4801      43-125.5313      44-125.5886      45-123.3572
      46-122.4832      47-123.7759      48-127.4752      49-125.4735      50-125.4773
      51-125.5264      52-125.1267      53-126.3880      54-124.5221      55-124.7695
      56-124.0598      57-122.7191      58-126.3873      59-125.1775      60-127.2873
      61-125.3991      62-125.3145      63-123.7881      64-124.4528      65-124.9897
      66-125.5766      67-125.4272      68-125.7726      69-124.2849      70-125.4789
      71-127.5012      72-122.5410      73-126.3287      74-124.1836      75-123.1239
      76-124.9993      77-126.3877      78-126.7492      79-126.9457      80-122.6262
      81-126.1020      82-124.8740      83-124.5020      84-126.1079      85-123.8501
      86-124.9552      87-125.8596      88-125.6588      89-126.8159      90-124.2053
      91-125.1775      92-125.5997      93-123.0739      94-125.7126      95-127.0044
      96-125.5799      97-123.5968      98-124.1623      99-124.8889     100-126.1386
     101-124.5709     102-126.6752     103-126.8678     104-127.2571     105-122.2998
     106-123.9821     107-125.5905     108-125.3810     109-124.9294
 
 
 
 E-fermi :   0.2414     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2413791805

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1392      1.00000
      2    -140.9464      1.00000
      3    -140.1348      1.00000
      4    -138.6848      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8969      1.00000
     10    -107.3199      1.00000
     11    -106.9725      1.00000
     12    -106.6924      1.00000
     13    -106.4201      1.00000
     14    -106.3865      1.00000
     15    -106.2396      1.00000
     16    -106.1960      1.00000
     17    -106.1765      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5090      1.00000
     21    -105.0028      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3811      1.00000
     25     -95.3578      1.00000
     26     -95.3387      1.00000
     27     -95.1848      1.00000
     28     -95.1708      1.00000
     29     -95.1405      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8986      1.00000
     35     -92.8385      1.00000
     36     -92.5063      1.00000
     37     -92.4024      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.8257      1.00000
     49     -69.8040      1.00000
     50     -69.7870      1.00000
     51     -67.0781      1.00000
     52     -67.0414      1.00000
     53     -67.0263      1.00000
     54     -66.7309      1.00000
     55     -66.6896      1.00000
     56     -66.6810      1.00000
     57     -66.4477      1.00000
     58     -66.4168      1.00000
     59     -66.3974      1.00000
     60     -66.1767      1.00000
     61     -66.1576      1.00000
     62     -66.1530      1.00000
     63     -66.1212      1.00000
     64     -66.1171      1.00000
     65     -66.0640      1.00000
     66     -65.9997      1.00000
     67     -65.9941      1.00000
     68     -65.9522      1.00000
     69     -65.9440      1.00000
     70     -65.9334      1.00000
     71     -65.9097      1.00000
     72     -65.9095      1.00000
     73     -65.8963      1.00000
     74     -65.8536      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7757      1.00000
     85     -64.7420      1.00000
     86     -64.6757      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2296      1.00000
     94     -25.9270      1.00000
     95     -25.8066      1.00000
     96     -25.2498      1.00000
     97     -25.1066      1.00000
     98     -24.9986      1.00000
     99     -24.8965      1.00000
    100     -24.8529      1.00000
    101     -24.8253      1.00000
    102     -24.5769      1.00000
    103     -24.3697      1.00000
    104     -24.1184      1.00000
    105     -23.9016      1.00000
    106     -23.8883      1.00000
    107     -23.7930      1.00000
    108     -23.7047      1.00000
    109     -23.6752      1.00000
    110     -23.4110      1.00000
    111     -23.3543      1.00000
    112     -23.2502      1.00000
    113     -23.1998      1.00000
    114     -23.1668      1.00000
    115     -23.1168      1.00000
    116     -23.0904      1.00000
    117     -23.0533      1.00000
    118     -22.9597      1.00000
    119     -22.9219      1.00000
    120     -22.8534      1.00000
    121     -22.8216      1.00000
    122     -22.5948      1.00000
    123     -22.4438      1.00000
    124     -22.4107      1.00000
    125     -22.3152      1.00000
    126     -22.2903      1.00000
    127     -22.2715      1.00000
    128     -22.2635      1.00000
    129     -22.2345      1.00000
    130     -22.1715      1.00000
    131     -22.0851      1.00000
    132     -22.0332      1.00000
    133     -22.0215      1.00000
    134     -22.0120      1.00000
    135     -21.9356      1.00000
    136     -21.7813      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
    145     -21.1337      1.00000
    146     -21.0693      1.00000
    147     -20.9938      1.00000
    148     -20.9206      1.00000
    149     -20.8464      1.00000
    150     -20.8021      1.00000
    151     -20.6844      1.00000
    152     -20.3757      1.00000
    153     -20.3187      1.00000
    154     -20.1218      1.00000
    155     -19.9474      1.00000
    156     -19.9350      1.00000
    157     -19.8342      1.00000
    158     -19.5753      1.00000
    159     -19.2405      1.00000
    160     -19.0796      1.00000
    161     -18.9421      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4817      1.00000
    165     -14.7926      1.00000
    166     -14.4044      1.00000
    167     -13.8529      1.00000
    168     -13.6146      1.00000
    169     -13.3354      1.00000
    170     -12.7834      1.00000
    171     -12.5670      1.00000
    172     -12.5102      1.00000
    173     -12.3130      1.00000
    174     -12.1411      1.00000
    175     -11.9086      1.00000
    176     -11.6543      1.00000
    177     -11.5163      1.00000
    178     -11.4619      1.00000
    179     -11.2509      1.00000
    180     -11.1837      1.00000
    181     -11.1316      1.00000
    182     -10.9368      1.00000
    183     -10.7733      1.00000
    184     -10.6850      1.00000
    185     -10.5794      1.00000
    186     -10.5236      1.00000
    187     -10.3244      1.00000
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    191      -9.9507      1.00000
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    411       6.0284      0.00000
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    520       9.7069      0.00000
 Fermi energy:         0.2413791805

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1391      1.00000
      2    -140.9464      1.00000
      3    -140.1349      1.00000
      4    -138.6848      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8173      1.00000
     10    -107.3200      1.00000
     11    -106.9725      1.00000
     12    -106.6924      1.00000
     13    -106.4201      1.00000
     14    -106.3865      1.00000
     15    -106.2396      1.00000
     16    -106.1960      1.00000
     17    -106.1765      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5090      1.00000
     21    -105.0028      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3809      1.00000
     25     -95.3578      1.00000
     26     -95.3385      1.00000
     27     -95.1847      1.00000
     28     -95.1708      1.00000
     29     -95.1405      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8986      1.00000
     35     -92.8385      1.00000
     36     -92.5063      1.00000
     37     -92.4024      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7890      1.00000
     49     -69.7363      1.00000
     50     -69.7210      1.00000
     51     -67.0782      1.00000
     52     -67.0416      1.00000
     53     -67.0263      1.00000
     54     -66.7309      1.00000
     55     -66.6896      1.00000
     56     -66.6810      1.00000
     57     -66.4477      1.00000
     58     -66.4168      1.00000
     59     -66.3974      1.00000
     60     -66.1767      1.00000
     61     -66.1576      1.00000
     62     -66.1530      1.00000
     63     -66.1212      1.00000
     64     -66.1171      1.00000
     65     -66.0640      1.00000
     66     -65.9997      1.00000
     67     -65.9942      1.00000
     68     -65.9522      1.00000
     69     -65.9440      1.00000
     70     -65.9335      1.00000
     71     -65.9097      1.00000
     72     -65.9096      1.00000
     73     -65.8963      1.00000
     74     -65.8536      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7757      1.00000
     85     -64.7420      1.00000
     86     -64.6757      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2370      1.00000
     94     -25.9270      1.00000
     95     -25.8134      1.00000
     96     -25.2551      1.00000
     97     -25.1132      1.00000
     98     -24.9989      1.00000
     99     -24.8979      1.00000
    100     -24.8573      1.00000
    101     -24.8255      1.00000
    102     -24.5790      1.00000
    103     -24.3772      1.00000
    104     -24.1185      1.00000
    105     -23.9120      1.00000
    106     -23.8887      1.00000
    107     -23.8012      1.00000
    108     -23.7053      1.00000
    109     -23.6763      1.00000
    110     -23.4114      1.00000
    111     -23.3607      1.00000
    112     -23.2503      1.00000
    113     -23.2089      1.00000
    114     -23.1690      1.00000
    115     -23.1269      1.00000
    116     -23.0916      1.00000
    117     -23.0535      1.00000
    118     -22.9636      1.00000
    119     -22.9256      1.00000
    120     -22.8550      1.00000
    121     -22.8222      1.00000
    122     -22.5965      1.00000
    123     -22.4439      1.00000
    124     -22.4132      1.00000
    125     -22.3164      1.00000
    126     -22.2904      1.00000
    127     -22.2725      1.00000
    128     -22.2636      1.00000
    129     -22.2353      1.00000
    130     -22.1720      1.00000
    131     -22.0871      1.00000
    132     -22.0336      1.00000
    133     -22.0224      1.00000
    134     -22.0143      1.00000
    135     -21.9362      1.00000
    136     -21.7822      1.00000
    137     -21.7657      1.00000
    138     -21.7532      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
    145     -21.1337      1.00000
    146     -21.0693      1.00000
    147     -20.9939      1.00000
    148     -20.9206      1.00000
    149     -20.8464      1.00000
    150     -20.8021      1.00000
    151     -20.6844      1.00000
    152     -20.3757      1.00000
    153     -20.3191      1.00000
    154     -20.1219      1.00000
    155     -19.9474      1.00000
    156     -19.9351      1.00000
    157     -19.8342      1.00000
    158     -19.5753      1.00000
    159     -19.2409      1.00000
    160     -19.0802      1.00000
    161     -18.9421      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4817      1.00000
    165     -14.7980      1.00000
    166     -14.4045      1.00000
    167     -13.8570      1.00000
    168     -13.6208      1.00000
    169     -13.3360      1.00000
    170     -12.7862      1.00000
    171     -12.5718      1.00000
    172     -12.5167      1.00000
    173     -12.3138      1.00000
    174     -12.1428      1.00000
    175     -11.9133      1.00000
    176     -11.6556      1.00000
    177     -11.5175      1.00000
    178     -11.4667      1.00000
    179     -11.2556      1.00000
    180     -11.1840      1.00000
    181     -11.1317      1.00000
    182     -10.9385      1.00000
    183     -10.7756      1.00000
    184     -10.6862      1.00000
    185     -10.5801      1.00000
    186     -10.5274      1.00000
    187     -10.3265      1.00000
    188     -10.2646      1.00000
    189     -10.1720      1.00000
    190     -10.0721      1.00000
    191      -9.9527      1.00000
    192      -9.8733      1.00000
    193      -9.8235      1.00000
    194      -9.7401      1.00000
    195      -9.7062      1.00000
    196      -9.6345      1.00000
    197      -9.6010      1.00000
    198      -9.5181      1.00000
    199      -9.4096      1.00000
    200      -9.3307      1.00000
    201      -9.1511      1.00000
    202      -9.0936      1.00000
    203      -9.0152      1.00000
    204      -8.9484      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7361      1.00000
    210      -8.6512      1.00000
    211      -8.5906      1.00000
    212      -8.4940      1.00000
    213      -8.4239      1.00000
    214      -8.3756      1.00000
    215      -8.3167      1.00000
    216      -8.2581      1.00000
    217      -8.1193      1.00000
    218      -8.0774      1.00000
    219      -8.0537      1.00000
    220      -8.0277      1.00000
    221      -7.9345      1.00000
    222      -7.9218      1.00000
    223      -7.7942      1.00000
    224      -7.7425      1.00000
    225      -7.6788      1.00000
    226      -7.6172      1.00000
    227      -7.5756      1.00000
    228      -7.5441      1.00000
    229      -7.4577      1.00000
    230      -7.3903      1.00000
    231      -7.3387      1.00000
    232      -7.2928      1.00000
    233      -7.2703      1.00000
    234      -7.2473      1.00000
    235      -7.1237      1.00000
    236      -7.0720      1.00000
    237      -7.0494      1.00000
    238      -7.0057      1.00000
    239      -6.9748      1.00000
    240      -6.9381      1.00000
    241      -6.8376      1.00000
    242      -6.8195      1.00000
    243      -6.7474      1.00000
    244      -6.7232      1.00000
    245      -6.6787      1.00000
    246      -6.6344      1.00000
    247      -6.5497      1.00000
    248      -6.4951      1.00000
    249      -6.4678      1.00000
    250      -6.4170      1.00000
    251      -6.3577      1.00000
    252      -6.3469      1.00000
    253      -6.2704      1.00000
    254      -6.2584      1.00000
    255      -6.2337      1.00000
    256      -6.1977      1.00000
    257      -6.1802      1.00000
    258      -6.1621      1.00000
    259      -6.1199      1.00000
    260      -6.1025      1.00000
    261      -6.0606      1.00000
    262      -6.0556      1.00000
    263      -5.9994      1.00000
    264      -5.9701      1.00000
    265      -5.9228      1.00000
    266      -5.8850      1.00000
    267      -5.8691      1.00000
    268      -5.8306      1.00000
    269      -5.8027      1.00000
    270      -5.7878      1.00000
    271      -5.7388      1.00000
    272      -5.6927      1.00000
    273      -5.6879      1.00000
    274      -5.6626      1.00000
    275      -5.5952      1.00000
    276      -5.5766      1.00000
    277      -5.5496      1.00000
    278      -5.5337      1.00000
    279      -5.5192      1.00000
    280      -5.4875      1.00000
    281      -5.4726      1.00000
    282      -5.4433      1.00000
    283      -5.4219      1.00000
    284      -5.4091      1.00000
    285      -5.3879      1.00000
    286      -5.3278      1.00000
    287      -5.2942      1.00000
    288      -5.2614      1.00000
    289      -5.2165      1.00000
    290      -5.2104      1.00000
    291      -5.1819      1.00000
    292      -5.1736      1.00000
    293      -5.1300      1.00000
    294      -5.0973      1.00000
    295      -5.0571      1.00000
    296      -5.0519      1.00000
    297      -4.9910      1.00000
    298      -4.9685      1.00000
    299      -4.9536      1.00000
    300      -4.9298      1.00000
    301      -4.9197      1.00000
    302      -4.8994      1.00000
    303      -4.8873      1.00000
    304      -4.8709      1.00000
    305      -4.8036      1.00000
    306      -4.7510      1.00000
    307      -4.7214      1.00000
    308      -4.7054      1.00000
    309      -4.6154      1.00000
    310      -4.6024      1.00000
    311      -4.5851      1.00000
    312      -4.5563      1.00000
    313      -4.5387      1.00000
    314      -4.5114      1.00000
    315      -4.4607      1.00000
    316      -4.4398      1.00000
    317      -4.4070      1.00000
    318      -4.3932      1.00000
    319      -4.3770      1.00000
    320      -4.3507      1.00000
    321      -4.2947      1.00000
    322      -4.2786      1.00000
    323      -4.2577      1.00000
    324      -4.2060      1.00000
    325      -4.2027      1.00000
    326      -4.1812      1.00000
    327      -4.1572      1.00000
    328      -4.1462      1.00000
    329      -4.1242      1.00000
    330      -4.0813      1.00000
    331      -4.0346      1.00000
    332      -4.0168      1.00000
    333      -3.9281      1.00000
    334      -3.9036      1.00000
    335      -3.8509      1.00000
    336      -3.8461      1.00000
    337      -3.8076      1.00000
    338      -3.7999      1.00000
    339      -3.7815      1.00000
    340      -3.7434      1.00000
    341      -3.7284      1.00000
    342      -3.7089      1.00000
    343      -3.6527      1.00000
    344      -3.5833      1.00000
    345      -3.5496      1.00000
    346      -3.5296      1.00000
    347      -3.4991      1.00000
    348      -3.4593      1.00000
    349      -3.3919      1.00000
    350      -3.3138      1.00000
    351      -3.2817      1.00000
    352      -3.2315      1.00000
    353      -3.1970      1.00000
    354      -3.1849      1.00000
    355      -3.1288      1.00000
    356      -3.0897      1.00000
    357      -3.0490      1.00000
    358      -3.0270      1.00000
    359      -2.9852      1.00000
    360      -2.9225      1.00000
    361      -2.9064      1.00000
    362      -2.8718      1.00000
    363      -2.8304      1.00000
    364      -2.7893      1.00000
    365      -2.7420      1.00000
    366      -2.7140      1.00000
    367      -2.6961      1.00000
    368      -2.5682      1.00000
    369      -2.5303      1.00000
    370      -2.5005      1.00000
    371      -2.4363      1.00000
    372      -2.3023      1.00000
    373      -2.2680      1.00000
    374      -2.1430      1.00000
    375      -1.8281      1.00000
    376      -1.7192      1.00000
    377      -1.6831      1.00000
    378      -1.4531      1.00000
    379      -1.2743      1.00000
    380      -1.1213      1.00000
    381      -0.5980      1.00000
    382      -0.5653      1.00000
    383      -0.5410      1.00000
    384      -0.5207      1.00000
    385      -0.5066      1.00000
    386      -0.2161      1.00000
    387       3.2777      0.00000
    388       3.8063      0.00000
    389       3.8412      0.00000
    390       4.0310      0.00000
    391       4.3039      0.00000
    392       4.6015      0.00000
    393       4.6987      0.00000
    394       4.8666      0.00000
    395       4.9329      0.00000
    396       4.9957      0.00000
    397       5.0687      0.00000
    398       5.1993      0.00000
    399       5.2543      0.00000
    400       5.4026      0.00000
    401       5.4701      0.00000
    402       5.5061      0.00000
    403       5.5710      0.00000
    404       5.6004      0.00000
    405       5.7113      0.00000
    406       5.7387      0.00000
    407       5.8186      0.00000
    408       5.8311      0.00000
    409       5.8654      0.00000
    410       5.9085      0.00000
    411       5.9937      0.00000
    412       6.0469      0.00000
    413       6.0674      0.00000
    414       6.1107      0.00000
    415       6.1734      0.00000
    416       6.2070      0.00000
    417       6.2975      0.00000
    418       6.3328      0.00000
    419       6.4157      0.00000
    420       6.4337      0.00000
    421       6.4666      0.00000
    422       6.5243      0.00000
    423       6.5672      0.00000
    424       6.5825      0.00000
    425       6.6608      0.00000
    426       6.6749      0.00000
    427       6.7357      0.00000
    428       6.7886      0.00000
    429       6.8304      0.00000
    430       6.8505      0.00000
    431       6.8889      0.00000
    432       6.9496      0.00000
    433       6.9695      0.00000
    434       6.9891      0.00000
    435       7.0359      0.00000
    436       7.0530      0.00000
    437       7.0990      0.00000
    438       7.1587      0.00000
    439       7.1981      0.00000
    440       7.2215      0.00000
    441       7.2595      0.00000
    442       7.2919      0.00000
    443       7.3329      0.00000
    444       7.3618      0.00000
    445       7.3697      0.00000
    446       7.3943      0.00000
    447       7.4469      0.00000
    448       7.4518      0.00000
    449       7.4634      0.00000
    450       7.4777      0.00000
    451       7.5422      0.00000
    452       7.5652      0.00000
    453       7.5917      0.00000
    454       7.6472      0.00000
    455       7.6689      0.00000
    456       7.6819      0.00000
    457       7.7014      0.00000
    458       7.7254      0.00000
    459       7.7610      0.00000
    460       7.7897      0.00000
    461       7.8381      0.00000
    462       7.8490      0.00000
    463       7.8926      0.00000
    464       7.9160      0.00000
    465       7.9516      0.00000
    466       7.9694      0.00000
    467       7.9993      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0645      0.00000
    471       8.0918      0.00000
    472       8.0990      0.00000
    473       8.1259      0.00000
    474       8.1507      0.00000
    475       8.2007      0.00000
    476       8.2334      0.00000
    477       8.2744      0.00000
    478       8.3065      0.00000
    479       8.3418      0.00000
    480       8.3588      0.00000
    481       8.4010      0.00000
    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5425      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8099      0.00000
    496       8.8492      0.00000
    497       8.8754      0.00000
    498       8.9331      0.00000
    499       8.9584      0.00000
    500       8.9827      0.00000
    501       9.0298      0.00000
    502       9.0650      0.00000
    503       9.0717      0.00000
    504       9.1089      0.00000
    505       9.1502      0.00000
    506       9.1806      0.00000
    507       9.2360      0.00000
    508       9.2669      0.00000
    509       9.2887      0.00000
    510       9.3117      0.00000
    511       9.3343      0.00000
    512       9.4000      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5093      0.00000
    516       9.5239      0.00000
    517       9.5556      0.00000
    518       9.6095      0.00000
    519       9.6436      0.00000
    520       9.6952      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.025  16.010 -16.344   0.016   0.036   0.019   0.014   0.031
 16.010   3.759  -6.467  -0.004  -0.005  -0.002  -0.004  -0.003
-16.344  -6.467  15.985  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.178   0.004   0.007 -63.811   0.005
  0.036  -0.005   0.004   0.004 -73.197  -0.006   0.005 -63.826
  0.019  -0.002   0.005   0.007  -0.006 -73.182   0.007  -0.006
  0.014  -0.004  -0.005 -63.811   0.005   0.007 -55.690   0.006
  0.031  -0.003   0.004   0.005 -63.826  -0.006   0.006 -55.703
  0.017  -0.001   0.004   0.007  -0.006 -63.815   0.007  -0.005
  0.015   0.003   0.001   8.612  -0.022  -0.008   5.053  -0.023
  0.013  -0.006   0.016  -0.022   8.598   0.005  -0.023   5.040
  0.005  -0.005   0.009  -0.008   0.005   8.616  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.004  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.079  16.007 -16.306   0.021   0.038   0.019   0.019   0.032
 16.007   3.728  -6.565  -0.006  -0.006  -0.002  -0.006  -0.004
-16.306  -6.565  15.458   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.131   0.027   0.021 -63.765   0.023
  0.038  -0.006   0.007   0.027 -73.140  -0.016   0.023 -63.774
  0.019  -0.002   0.003   0.021  -0.016 -73.133   0.017  -0.013
  0.019  -0.006   0.000 -63.765   0.023   0.017 -55.653   0.019
  0.032  -0.004   0.006   0.023 -63.774  -0.013   0.019 -55.661
  0.016  -0.001   0.004   0.017  -0.013 -63.767   0.014  -0.011
  0.031   0.005  -0.041   8.708   0.017   0.013   5.122   0.013
  0.018  -0.004   0.011   0.017   8.715  -0.008   0.013   5.129
  0.003  -0.005   0.017   0.013  -0.008   8.716   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.004   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.004   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.044
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.044   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.008  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.003
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.013   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.013  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.008  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.003   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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      0.2768: real time      0.2778
    STRESS:  cpu time      2.7796: real time      2.7871
    FORCOR:  cpu time      0.4405: real time      0.4418
    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   992.76657   992.76657   992.76657
  Ewald     185.40466 -2478.61325 -3410.01243 -1637.64680  -380.14827 -2989.29937
  Hartree 23054.61195 20886.22404 19970.97566 -1553.77811  -339.87962 -2882.69142
  E(xc)   -4580.20445 -4580.15470 -4579.09761     0.02631     0.22329    -0.26364
  Local  -38619.14157-33792.56608-31943.21877  3192.67062   719.47854  5872.55015
  n-local   440.73329   424.95929   412.56598     0.00649    -2.28718     2.70050
  augment  3755.29102  3755.60153  3757.14921     0.31073     0.19711    -0.61329
  Kinetic 14770.93531 14792.41673 14798.72455    -1.76585     2.19171    -2.98707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.39678     0.63414    -0.14684    -0.17662    -0.22443    -0.60414
  in kB       0.27571     0.44064    -0.10204    -0.12272    -0.15595    -0.41980
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853291253  0.127642892  0.076103511     0.071798757  0.041938853 -0.000030033
    -6.812925821 11.663542656 -0.133110686    -0.000789964  0.085284454  0.000757525
     0.079157809 -0.125351728 14.195022424    -0.000392341  0.000574890  0.070454494

  length of vectors
    13.854088313 13.508216166 14.195796583     0.083150044  0.085291477  0.070457932


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.647E+00 -.560E+01 -.161E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.929E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.931E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.534E+00 -.602E+00 -.189E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.610E+00 0.760E+01 0.170E+01
   0.977E+01 0.261E+03 0.250E+03   -.678E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.141E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.868E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.157E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.939E+00 -.524E+01 0.632E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.424E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.386E-01 -.518E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.645E+00 0.537E+01
   -.624E+02 0.348E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.928E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.560E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.717E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.574E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.533E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.180E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.383E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.496E+01 0.188E+02   -.178E-11 0.540E-12 0.184E-11   0.223E+02 0.493E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31428         0.099574     -0.083236      0.121899
     -1.28886      2.57441     12.54471        -0.099895     -0.148395      0.000448
     12.25067      2.85336      1.48491         0.002224     -0.056615     -0.129250
      3.12144      7.68363      7.84889        -0.106880      0.090681      0.016139
      3.99572      3.85149      6.25063         0.046195      0.075810     -0.200956
     -1.24478     10.37190     10.94547         0.087942      0.010388     -0.019478
      5.16345      9.16663      1.39921        -0.008122      0.067833     -0.119671
      8.33439      1.38967      3.09317         0.130206     -0.021660      0.027503
      8.66709      8.85862     12.81572        -0.173715      0.015495     -0.095068
     -3.71310     11.34813     12.81705        -0.060651     -0.004304      0.009193
      5.59344      8.80161     12.57429         0.130203      0.023144     -0.136424
      8.34457      9.14701      1.54256        -0.014774      0.017190      0.019125
      1.50739      2.73613      1.63553        -0.134620     -0.066732     -0.008961
     -1.39582      5.13330      7.70486        -0.024267      0.005133     -0.008763
      9.80812      4.08825      3.23782        -0.016835     -0.012391      0.023275
      5.37839      1.28481      3.04446        -0.083180     -0.070140      0.041894
      1.73824      5.04624     10.99487         0.005009     -0.017203     -0.016620
      8.64768      1.14409      6.11324         0.013427      0.003024      0.011682
     -1.38641     10.47993      7.88688         0.022209      0.023028      0.024806
      5.34876      6.77811      3.22972        -0.025729      0.093322     -0.025193
      1.77861     10.45691     10.94852         0.058137      0.031375      0.015986
     -2.73705      7.74830     10.84747         0.046893      0.004709     -0.041798
      8.57101      6.44870      6.42796         0.033810     -0.002451      0.009577
     -1.33920      5.04642     10.92519        -0.154308     -0.013515      0.102901
      5.59300      1.33851      6.28551         0.232638     -0.239952      0.324087
      5.52033      6.59590      6.41177         0.178283      0.134321      0.099200
     -2.94683      7.73284      7.71255        -0.146146     -0.109727      0.010477
      3.81470      3.96560      3.15031        -0.127762     -0.270596     -0.115340
      3.20809      7.73132     11.01203         0.087273      0.547087      0.104311
     10.18225      3.90270      6.33605        -0.021179      0.080026     -0.006787
      2.98023      0.03344      1.82287         0.057824      0.167666     -0.133893
      1.67892      5.04305      7.73575        -0.120500      0.316498      0.091089
      1.73359     10.30621      7.73164         0.325984     -0.026919      0.112454
      1.79639      2.48254     12.64470        -0.171334      0.268298      0.345944
      8.34967      6.65602      3.21825         0.116804      0.040800      0.104961
     11.03054      0.00075     12.51687         0.093108     -0.023127      0.048575
     10.72391      0.27909      1.32614         0.251267     -0.099420     -0.199286
     11.96291      1.17133      1.42992        -0.025443      0.001807     -0.005277
     -1.33679      8.75153     10.76941        -0.024805     -0.021898     -0.020714
      0.07965      5.25105     11.45136         0.049179      0.007607      0.029642
     -1.91346      6.69916      7.19198         0.026903      0.004071     -0.015831
      2.24675      6.43011      7.27864        -0.103177     -0.232362     -0.000408
      7.03122      1.56149      6.73135        -0.183217      0.008254     -0.033371
      5.20034     10.55273     12.25538        -0.010673      0.003522     -0.021307
      6.67028      9.62143      1.59709         0.002575      0.002048      0.014601
     -5.10092     10.35362     12.85644         0.041641      0.026248      0.021577
      8.50036      2.96827      3.25480         0.008338      0.030185      0.000967
      4.91873      5.15774      6.52887        -0.065346     -0.109106     -0.027553
      4.73526      2.88707      2.61458        -0.114087      0.203287      0.046774
      2.33867      8.87471     11.49242         0.171897     -0.279994     -0.062980
      0.28513     10.06142      7.40157        -0.246901     -0.033241     -0.044694
      9.16973      4.89101      6.95214         0.024131     -0.028177      0.002664
      0.27270      2.26641     12.26364         0.073844     -0.011449     -0.044499
      2.03533      1.19461      2.19360         0.025581     -0.043919      0.011014
      6.93629      6.34880      2.69714        -0.057184     -0.028914     -0.037483
     11.08567      3.51166      2.27401        -0.051265      0.026441      0.022151
     -2.33711     10.91066     11.95968        -0.011382      0.009932      0.000052
     -1.83728      3.65901     11.47470         0.007501      0.123710     -0.091584
     11.50910      3.99303      7.09918         0.031301      0.013652      0.018863
      4.64133      7.50029      7.33026         0.184246     -0.095787     -0.092549
      4.97328      0.10005      6.88280         0.044137      0.149075     -0.083995
      4.66216      7.92092     11.33390        -0.161515     -0.064670     -0.060105
      4.64319      8.13931      2.50767         0.001322     -0.094258      0.051916
      4.18959      0.07545      2.76412         0.055361      0.027925      0.032854
     -4.24869      7.58811      6.90579         0.074034      0.034754      0.031545
      2.30689      3.62983     11.77734         0.017792      0.032353     -0.038192
      2.43430      3.92867      2.53140         0.234099      0.083140      0.106642
      3.02109     11.60141     11.48592        -0.123380     -0.015050     -0.086361
      8.72791      8.08477      2.91409        -0.024812     -0.039913      0.001360
      2.34970     11.46311      6.98485        -0.018405     -0.020690      0.014875
      2.57428      3.98687      7.04629         0.057038     -0.122853     -0.020036
     -4.08527      8.18804     11.72325         0.028124      0.004114      0.009813
      9.51205      0.86405      1.97759        -0.266392      0.132647      0.159998
     -0.15294      2.93316      1.97274         0.102162      0.010767      0.038755
      0.23299     10.79591     11.46982        -0.082446      0.007361      0.012362
     -2.26990      6.10698     11.40998         0.048995     -0.048846     -0.014583
      0.28995      4.90847      7.19306         0.088835     -0.036640     -0.009517
      2.52198      9.02334      7.21108        -0.030524      0.048220      0.028564
      4.75198      2.56816      6.85952        -0.033857      0.036664      0.064318
      7.19922      8.46322     12.25468         0.009044      0.025046      0.027627
      4.19922     10.56032      1.70550         0.000134     -0.011627      0.018773
      2.53580      1.24999     12.28471         0.140917     -0.253389     -0.074477
      9.33318      5.65514      2.63159        -0.025711      0.017961     -0.011948
      6.89566      6.59933      7.01781        -0.251345     -0.004072     -0.054692
      6.94054      0.98540      2.44177        -0.005457     -0.020821     -0.037638
     -2.39460      9.12373      7.46578         0.036538      0.089718     -0.007905
      2.68328      6.40041     11.49542        -0.089998     -0.215428      0.071942
      4.38575      5.34543      3.03915         0.020119      0.055460      0.031063
     11.73706      1.34295     12.25519         0.059527      0.111716      0.012569
     -4.54441     10.39825      1.91338        -0.055503     -0.121799      0.001925
      9.67125      2.48249      6.50292        -0.010967     -0.040818     -0.001479
     -1.59944      3.03178     14.02348         0.018362      0.019407      0.068710
     -1.45076     11.04444      9.47133         0.009335      0.012897     -0.023919
     -1.31141      4.90096      9.41664         0.021706      0.008521     -0.092064
      3.08245      7.67608      9.43542        -0.021620     -0.031585      0.004394
      5.45662      1.41502      4.80019        -0.031541      0.033576     -0.290240
      4.85874      8.58588     14.10881        -0.021897      0.010183      0.179832
      3.48383      0.24664      0.39991        -0.020479      0.002346      0.123196
     10.42967      4.26600      4.88169         0.002751      0.004624     -0.001067
      5.39057      7.06609      4.99810         0.005542     -0.000002      0.074412
     -3.23866      7.43133      9.16654         0.003799      0.005770     -0.018974
      1.79138      4.90458      9.22930        -0.001230      0.003272     -0.011447
      3.60878      3.68899      4.70528        -0.003565     -0.020351      0.124444
     10.41393      0.08395     13.98289        -0.010700     -0.023861      0.077638
      8.79601      8.36392      0.09986         0.007847     -0.043538      0.061090
      8.64849      0.64345      4.47979        -0.010457      0.004048     -0.047260
      2.02480     10.40802      9.21030        -0.034306     -0.004137     -0.129008
      1.85934      2.87611     14.11379        -0.014308     -0.059597     -0.283720
      8.32083      6.45821      4.74300        -0.019874     -0.002984     -0.110085
 -----------------------------------------------------------------------------------
    total drift:                                0.483049     -0.029109     -0.410631


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95476528 eV

  energy  without entropy=    -1004.95476528  energy(sigma->0) =    -1004.95476528
 
 d Force = 0.5586283E-04[ 0.557E-04, 0.560E-04]  d Energy = 0.4821522E-04 0.765E-05
 d Force =-0.1862294E-01[-0.186E-01,-0.186E-01]  d Ewald  =-0.1872408E-01 0.101E-03


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


    POTLOK:  cpu time      2.3343: real time      2.3430


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


 stress matrix after NEB project (eV)
      0.39678     -0.17809     -0.60414
     -0.17662      0.63414     -0.22504
     -0.60418     -0.22443     -0.14684
  FORCES: max atom, RMS     0.563739    0.170647
  FORCE total and by dimension    1.781608    0.547087
  Stress total and by dimension    1.214519    0.634136


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


    WAVPRE:  cpu time      0.0199: real time      0.0201
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1935: real time      0.1939
    POTLOK:  cpu time      2.3434: real time      2.3495
    EDDIAG:  cpu time      0.5415: real time      0.5431
     LOOP+:  cpu time     27.8398: real time     27.9211


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      1.8743: real time      1.8793
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8819: real time      1.8870

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1194551E-04  (-0.4399230E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344420 magnetization       0.0691589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63911.81228695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54917006
  PAW double counting   =     84605.15044817   -92038.41816784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.59430930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478710 eV

  energy without entropy =    -1004.95478710  energy(sigma->0) =    -1004.95478710


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




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


    TRIAL :  cpu time      1.7437: real time      1.7485
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7450: real time      1.7499

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2620509E-06  (-0.2614274E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344420 magnetization       0.0691589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63911.81228695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54917006
  PAW double counting   =     84605.15044817   -92038.41816784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.59430956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478736 eV

  energy without entropy =    -1004.95478736  energy(sigma->0) =    -1004.95478736


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




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


    TRIAL :  cpu time      1.5973: real time      1.6014
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5985: real time      1.6028

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1480221E-06  (-0.1478333E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344420 magnetization       0.0691589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63911.81228695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54917006
  PAW double counting   =     84605.15044817   -92038.41816784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.59430971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478751 eV

  energy without entropy =    -1004.95478751  energy(sigma->0) =    -1004.95478751


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




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


    TRIAL :  cpu time      1.6269: real time      1.6313
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6327

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1041772E-06  (-0.1039637E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344420 magnetization       0.0691589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63911.81228695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54917006
  PAW double counting   =     84605.15044817   -92038.41816784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.59430982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478761 eV

  energy without entropy =    -1004.95478761  energy(sigma->0) =    -1004.95478761


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6252: real time      1.6296
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      1.7790: real time      1.7839

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.7872586E-07  (-0.7959234E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2360705 magnetization       0.0691374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63911.81228695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54917006
  PAW double counting   =     84605.15044817   -92038.41816784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.59430990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478769 eV

  energy without entropy =    -1004.95478769  energy(sigma->0) =    -1004.95478769


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4796
    SETDIJ:  cpu time      1.7630: real time      1.7676
    TRIAL :  cpu time      1.8487: real time      1.8556
    CORREC:  cpu time      3.2788: real time      3.2876
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.5261: real time      7.5483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1170811E-04  (-0.7045272E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2353598 magnetization       0.0691535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63912.16753649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56660278
  PAW double counting   =     84604.95939466   -92038.30874178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.17485391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477598 eV

  energy without entropy =    -1004.95477598  energy(sigma->0) =    -1004.95477598


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4961: real time      0.4975
    SETDIJ:  cpu time      1.8870: real time      1.8919
    TRIAL :  cpu time      1.9635: real time      1.9691
    CORREC:  cpu time      3.2082: real time      3.2168
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.7005: real time      7.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047764E-04  (-0.1856833E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354082 magnetization       0.0691507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63912.03146932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56119895
  PAW double counting   =     84604.80787884   -92038.09009731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37265638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478646 eV

  energy without entropy =    -1004.95478646  energy(sigma->0) =    -1004.95478646


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.8360: real time      1.8408
    TRIAL :  cpu time      2.0021: real time      2.0078
    CORREC:  cpu time      3.2323: real time      3.2413
    EDDIAG:  cpu time      0.5705: real time      0.5719
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      8.2560: real time      8.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4350586E-06  (-0.1696525E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354024 magnetization       0.0691491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76641968
  Ewald energy   TEWEN  =     -5702.87290252
  -Hartree energ DENC   =    -63912.03840901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56139934
  PAW double counting   =     84604.82795874   -92038.11646028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.35963358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478602 eV

  energy without entropy =    -1004.95478602  energy(sigma->0) =    -1004.95478602


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


  average scaling for gradient   0.8173


 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 -86.5640       2 -54.1858       3 -52.7518       4 -55.0005       5 -55.1814
       6 -50.7713       7 -51.9560       8 -52.2816       9 -50.2515      10-103.9153
      11-104.6858      12-104.0007      13-105.3720      14-106.1460      15-104.7628
      16-105.3557      17-106.4942      18-105.5971      19-105.2610      20-105.5611
      21-105.4188      22-104.1807      23-105.8678      24 -85.3654      25 -85.5142
      26 -86.4599      27 -84.6379      28 -85.5540      29 -85.5785      30 -84.8147
      31 -84.0086      32 -86.7157      33 -85.5115      34 -85.2356      35 -84.3001
      36 -86.0215      37 -86.2030      38-126.3710      39-122.9050      40-125.6996
      41-125.1291      42-127.4826      43-125.5329      44-125.5889      45-123.3562
      46-122.4821      47-123.7739      48-127.4740      49-125.4743      50-125.4789
      51-125.5246      52-125.1281      53-126.3876      54-124.5226      55-124.7686
      56-124.0594      57-122.7192      58-126.3878      59-125.1765      60-127.2887
      61-125.3991      62-125.3147      63-123.7870      64-124.4519      65-124.9902
      66-125.5753      67-125.4271      68-125.7725      69-124.2842      70-125.4789
      71-127.4971      72-122.5414      73-126.3276      74-124.1832      75-123.1237
      76-125.0001      77-126.3866      78-126.7517      79-126.9442      80-122.6255
      81-126.1019      82-124.8731      83-124.5020      84-126.1084      85-123.8491
      86-124.9538      87-125.8569      88-125.6564      89-126.8170      90-124.2048
      91-125.1772      92-125.5998      93-123.0735      94-125.7117      95-127.0041
      96-125.5791      97-123.5966      98-124.1625      99-124.8885     100-126.1369
     101-124.5712     102-126.6741     103-126.8679     104-127.2588     105-122.2996
     106-123.9808     107-125.5908     108-125.3824     109-124.9299
 
 
 
 E-fermi :   0.2410     XC(G=0):  -6.6637     alpha+bet : -6.0992

 Fermi energy:         0.2409653683

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1383      1.00000
      2    -140.9474      1.00000
      3    -140.1351      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8802      1.00000
     10    -107.3193      1.00000
     11    -106.9723      1.00000
     12    -106.6928      1.00000
     13    -106.4203      1.00000
     14    -106.3861      1.00000
     15    -106.2399      1.00000
     16    -106.1962      1.00000
     17    -106.1765      1.00000
     18    -106.0853      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0031      1.00000
     22    -104.8253      1.00000
     23    -104.7380      1.00000
     24     -95.3802      1.00000
     25     -95.3569      1.00000
     26     -95.3378      1.00000
     27     -95.1858      1.00000
     28     -95.1718      1.00000
     29     -95.1415      1.00000
     30     -94.3724      1.00000
     31     -94.3563      1.00000
     32     -94.3265      1.00000
     33     -92.9581      1.00000
     34     -92.8987      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1763      1.00000
     40     -92.0737      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.8096      1.00000
     49     -69.7879      1.00000
     50     -69.7710      1.00000
     51     -67.0775      1.00000
     52     -67.0407      1.00000
     53     -67.0256      1.00000
     54     -66.7307      1.00000
     55     -66.6893      1.00000
     56     -66.6808      1.00000
     57     -66.4481      1.00000
     58     -66.4172      1.00000
     59     -66.3978      1.00000
     60     -66.1770      1.00000
     61     -66.1571      1.00000
     62     -66.1532      1.00000
     63     -66.1207      1.00000
     64     -66.1173      1.00000
     65     -66.0635      1.00000
     66     -66.0000      1.00000
     67     -65.9944      1.00000
     68     -65.9521      1.00000
     69     -65.9442      1.00000
     70     -65.9337      1.00000
     71     -65.9098      1.00000
     72     -65.9096      1.00000
     73     -65.8965      1.00000
     74     -65.8536      1.00000
     75     -65.8499      1.00000
     76     -65.8232      1.00000
     77     -65.7664      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7759      1.00000
     85     -64.7422      1.00000
     86     -64.6760      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2291      1.00000
     94     -25.9276      1.00000
     95     -25.8065      1.00000
     96     -25.2497      1.00000
     97     -25.1065      1.00000
     98     -24.9987      1.00000
     99     -24.8967      1.00000
    100     -24.8528      1.00000
    101     -24.8254      1.00000
    102     -24.5768      1.00000
    103     -24.3695      1.00000
    104     -24.1185      1.00000
    105     -23.9013      1.00000
    106     -23.8883      1.00000
    107     -23.7926      1.00000
    108     -23.7048      1.00000
    109     -23.6757      1.00000
    110     -23.4109      1.00000
    111     -23.3542      1.00000
    112     -23.2502      1.00000
    113     -23.1991      1.00000
    114     -23.1668      1.00000
    115     -23.1165      1.00000
    116     -23.0904      1.00000
    117     -23.0533      1.00000
    118     -22.9597      1.00000
    119     -22.9221      1.00000
    120     -22.8532      1.00000
    121     -22.8219      1.00000
    122     -22.5946      1.00000
    123     -22.4440      1.00000
    124     -22.4103      1.00000
    125     -22.3149      1.00000
    126     -22.2904      1.00000
    127     -22.2710      1.00000
    128     -22.2634      1.00000
    129     -22.2341      1.00000
    130     -22.1715      1.00000
    131     -22.0853      1.00000
    132     -22.0335      1.00000
    133     -22.0219      1.00000
    134     -22.0121      1.00000
    135     -21.9358      1.00000
    136     -21.7811      1.00000
    137     -21.7657      1.00000
    138     -21.7532      1.00000
    139     -21.5855      1.00000
    140     -21.5532      1.00000
    141     -21.4926      1.00000
    142     -21.3584      1.00000
    143     -21.2589      1.00000
    144     -21.2294      1.00000
    145     -21.1334      1.00000
    146     -21.0691      1.00000
    147     -20.9932      1.00000
    148     -20.9204      1.00000
    149     -20.8462      1.00000
    150     -20.8022      1.00000
    151     -20.6840      1.00000
    152     -20.3755      1.00000
    153     -20.3185      1.00000
    154     -20.1211      1.00000
    155     -19.9464      1.00000
    156     -19.9347      1.00000
    157     -19.8340      1.00000
    158     -19.5748      1.00000
    159     -19.2403      1.00000
    160     -19.0793      1.00000
    161     -18.9419      1.00000
    162     -18.7334      1.00000
    163     -18.6335      1.00000
    164     -18.4814      1.00000
    165     -14.7923      1.00000
    166     -14.4049      1.00000
    167     -13.8530      1.00000
    168     -13.6142      1.00000
    169     -13.3356      1.00000
    170     -12.7834      1.00000
    171     -12.5671      1.00000
    172     -12.5100      1.00000
    173     -12.3131      1.00000
    174     -12.1410      1.00000
    175     -11.9086      1.00000
    176     -11.6544      1.00000
    177     -11.5164      1.00000
    178     -11.4618      1.00000
    179     -11.2505      1.00000
    180     -11.1836      1.00000
    181     -11.1315      1.00000
    182     -10.9366      1.00000
    183     -10.7730      1.00000
    184     -10.6848      1.00000
    185     -10.5793      1.00000
    186     -10.5236      1.00000
    187     -10.3244      1.00000
    188     -10.2615      1.00000
    189     -10.1672      1.00000
    190     -10.0700      1.00000
    191      -9.9505      1.00000
    192      -9.8718      1.00000
    193      -9.8210      1.00000
    194      -9.7389      1.00000
    195      -9.7056      1.00000
    196      -9.6339      1.00000
    197      -9.6002      1.00000
    198      -9.5150      1.00000
    199      -9.4080      1.00000
    200      -9.3282      1.00000
    201      -9.1504      1.00000
    202      -9.0925      1.00000
    203      -9.0141      1.00000
    204      -8.9460      1.00000
    205      -8.8749      1.00000
    206      -8.8533      1.00000
    207      -8.8389      1.00000
    208      -8.7717      1.00000
    209      -8.7350      1.00000
    210      -8.6453      1.00000
    211      -8.5865      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3159      1.00000
    216      -8.2575      1.00000
    217      -8.1181      1.00000
    218      -8.0754      1.00000
    219      -8.0510      1.00000
    220      -8.0261      1.00000
    221      -7.9336      1.00000
    222      -7.9214      1.00000
    223      -7.7780      1.00000
    224      -7.7379      1.00000
    225      -7.6783      1.00000
    226      -7.6056      1.00000
    227      -7.5659      1.00000
    228      -7.5416      1.00000
    229      -7.4563      1.00000
    230      -7.3882      1.00000
    231      -7.3351      1.00000
    232      -7.2728      1.00000
    233      -7.2677      1.00000
    234      -7.2353      1.00000
    235      -7.1175      1.00000
    236      -7.0709      1.00000
    237      -7.0403      1.00000
    238      -7.0034      1.00000
    239      -6.9730      1.00000
    240      -6.9343      1.00000
    241      -6.8366      1.00000
    242      -6.8127      1.00000
    243      -6.7447      1.00000
    244      -6.7228      1.00000
    245      -6.6783      1.00000
    246      -6.6337      1.00000
    247      -6.5489      1.00000
    248      -6.4947      1.00000
    249      -6.4678      1.00000
    250      -6.4145      1.00000
    251      -6.3570      1.00000
    252      -6.3455      1.00000
    253      -6.2667      1.00000
    254      -6.2563      1.00000
    255      -6.2333      1.00000
    256      -6.1965      1.00000
    257      -6.1768      1.00000
    258      -6.1536      1.00000
    259      -6.1181      1.00000
    260      -6.0986      1.00000
    261      -6.0591      1.00000
    262      -6.0414      1.00000
    263      -5.9984      1.00000
    264      -5.9687      1.00000
    265      -5.9214      1.00000
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    411       6.0285      0.00000
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    414       6.1286      0.00000
    415       6.2207      0.00000
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    418       6.3906      0.00000
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    520       9.7065      0.00000
 Fermi energy:         0.2409653683

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1382      1.00000
      2    -140.9474      1.00000
      3    -140.1351      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8007      1.00000
     10    -107.3194      1.00000
     11    -106.9723      1.00000
     12    -106.6928      1.00000
     13    -106.4203      1.00000
     14    -106.3861      1.00000
     15    -106.2399      1.00000
     16    -106.1963      1.00000
     17    -106.1765      1.00000
     18    -106.0853      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0031      1.00000
     22    -104.8253      1.00000
     23    -104.7380      1.00000
     24     -95.3800      1.00000
     25     -95.3569      1.00000
     26     -95.3376      1.00000
     27     -95.1858      1.00000
     28     -95.1718      1.00000
     29     -95.1416      1.00000
     30     -94.3724      1.00000
     31     -94.3563      1.00000
     32     -94.3265      1.00000
     33     -92.9581      1.00000
     34     -92.8987      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1763      1.00000
     40     -92.0737      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7730      1.00000
     49     -69.7203      1.00000
     50     -69.7050      1.00000
     51     -67.0776      1.00000
     52     -67.0410      1.00000
     53     -67.0257      1.00000
     54     -66.7307      1.00000
     55     -66.6894      1.00000
     56     -66.6808      1.00000
     57     -66.4481      1.00000
     58     -66.4172      1.00000
     59     -66.3978      1.00000
     60     -66.1769      1.00000
     61     -66.1571      1.00000
     62     -66.1532      1.00000
     63     -66.1207      1.00000
     64     -66.1173      1.00000
     65     -66.0635      1.00000
     66     -66.0000      1.00000
     67     -65.9944      1.00000
     68     -65.9522      1.00000
     69     -65.9442      1.00000
     70     -65.9337      1.00000
     71     -65.9098      1.00000
     72     -65.9097      1.00000
     73     -65.8965      1.00000
     74     -65.8536      1.00000
     75     -65.8499      1.00000
     76     -65.8233      1.00000
     77     -65.7664      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7759      1.00000
     85     -64.7422      1.00000
     86     -64.6760      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2366      1.00000
     94     -25.9276      1.00000
     95     -25.8132      1.00000
     96     -25.2550      1.00000
     97     -25.1131      1.00000
     98     -24.9990      1.00000
     99     -24.8981      1.00000
    100     -24.8572      1.00000
    101     -24.8256      1.00000
    102     -24.5788      1.00000
    103     -24.3769      1.00000
    104     -24.1185      1.00000
    105     -23.9118      1.00000
    106     -23.8887      1.00000
    107     -23.8008      1.00000
    108     -23.7054      1.00000
    109     -23.6768      1.00000
    110     -23.4114      1.00000
    111     -23.3606      1.00000
    112     -23.2503      1.00000
    113     -23.2082      1.00000
    114     -23.1691      1.00000
    115     -23.1266      1.00000
    116     -23.0917      1.00000
    117     -23.0534      1.00000
    118     -22.9635      1.00000
    119     -22.9259      1.00000
    120     -22.8548      1.00000
    121     -22.8224      1.00000
    122     -22.5963      1.00000
    123     -22.4441      1.00000
    124     -22.4128      1.00000
    125     -22.3162      1.00000
    126     -22.2905      1.00000
    127     -22.2720      1.00000
    128     -22.2635      1.00000
    129     -22.2349      1.00000
    130     -22.1720      1.00000
    131     -22.0873      1.00000
    132     -22.0338      1.00000
    133     -22.0228      1.00000
    134     -22.0145      1.00000
    135     -21.9365      1.00000
    136     -21.7820      1.00000
    137     -21.7657      1.00000
    138     -21.7533      1.00000
    139     -21.5855      1.00000
    140     -21.5532      1.00000
    141     -21.4926      1.00000
    142     -21.3585      1.00000
    143     -21.2589      1.00000
    144     -21.2295      1.00000
    145     -21.1334      1.00000
    146     -21.0692      1.00000
    147     -20.9933      1.00000
    148     -20.9204      1.00000
    149     -20.8462      1.00000
    150     -20.8022      1.00000
    151     -20.6840      1.00000
    152     -20.3755      1.00000
    153     -20.3189      1.00000
    154     -20.1212      1.00000
    155     -19.9464      1.00000
    156     -19.9347      1.00000
    157     -19.8340      1.00000
    158     -19.5748      1.00000
    159     -19.2407      1.00000
    160     -19.0799      1.00000
    161     -18.9419      1.00000
    162     -18.7334      1.00000
    163     -18.6335      1.00000
    164     -18.4814      1.00000
    165     -14.7978      1.00000
    166     -14.4050      1.00000
    167     -13.8570      1.00000
    168     -13.6205      1.00000
    169     -13.3362      1.00000
    170     -12.7861      1.00000
    171     -12.5720      1.00000
    172     -12.5165      1.00000
    173     -12.3139      1.00000
    174     -12.1427      1.00000
    175     -11.9134      1.00000
    176     -11.6557      1.00000
    177     -11.5175      1.00000
    178     -11.4666      1.00000
    179     -11.2553      1.00000
    180     -11.1840      1.00000
    181     -11.1316      1.00000
    182     -10.9383      1.00000
    183     -10.7753      1.00000
    184     -10.6860      1.00000
    185     -10.5800      1.00000
    186     -10.5274      1.00000
    187     -10.3265      1.00000
    188     -10.2643      1.00000
    189     -10.1717      1.00000
    190     -10.0720      1.00000
    191      -9.9525      1.00000
    192      -9.8733      1.00000
    193      -9.8235      1.00000
    194      -9.7401      1.00000
    195      -9.7064      1.00000
    196      -9.6345      1.00000
    197      -9.6011      1.00000
    198      -9.5180      1.00000
    199      -9.4095      1.00000
    200      -9.3307      1.00000
    201      -9.1511      1.00000
    202      -9.0937      1.00000
    203      -9.0152      1.00000
    204      -8.9483      1.00000
    205      -8.8758      1.00000
    206      -8.8542      1.00000
    207      -8.8405      1.00000
    208      -8.7727      1.00000
    209      -8.7361      1.00000
    210      -8.6510      1.00000
    211      -8.5904      1.00000
    212      -8.4940      1.00000
    213      -8.4238      1.00000
    214      -8.3756      1.00000
    215      -8.3165      1.00000
    216      -8.2581      1.00000
    217      -8.1193      1.00000
    218      -8.0775      1.00000
    219      -8.0537      1.00000
    220      -8.0277      1.00000
    221      -7.9347      1.00000
    222      -7.9221      1.00000
    223      -7.7937      1.00000
    224      -7.7422      1.00000
    225      -7.6788      1.00000
    226      -7.6169      1.00000
    227      -7.5754      1.00000
    228      -7.5440      1.00000
    229      -7.4581      1.00000
    230      -7.3900      1.00000
    231      -7.3386      1.00000
    232      -7.2919      1.00000
    233      -7.2702      1.00000
    234      -7.2467      1.00000
    235      -7.1235      1.00000
    236      -7.0720      1.00000
    237      -7.0488      1.00000
    238      -7.0058      1.00000
    239      -6.9746      1.00000
    240      -6.9384      1.00000
    241      -6.8373      1.00000
    242      -6.8192      1.00000
    243      -6.7474      1.00000
    244      -6.7233      1.00000
    245      -6.6787      1.00000
    246      -6.6343      1.00000
    247      -6.5497      1.00000
    248      -6.4951      1.00000
    249      -6.4681      1.00000
    250      -6.4169      1.00000
    251      -6.3576      1.00000
    252      -6.3468      1.00000
    253      -6.2703      1.00000
    254      -6.2585      1.00000
    255      -6.2339      1.00000
    256      -6.1978      1.00000
    257      -6.1801      1.00000
    258      -6.1618      1.00000
    259      -6.1198      1.00000
    260      -6.1025      1.00000
    261      -6.0607      1.00000
    262      -6.0553      1.00000
    263      -5.9996      1.00000
    264      -5.9703      1.00000
    265      -5.9228      1.00000
    266      -5.8851      1.00000
    267      -5.8689      1.00000
    268      -5.8304      1.00000
    269      -5.8025      1.00000
    270      -5.7876      1.00000
    271      -5.7385      1.00000
    272      -5.6927      1.00000
    273      -5.6877      1.00000
    274      -5.6624      1.00000
    275      -5.5951      1.00000
    276      -5.5764      1.00000
    277      -5.5494      1.00000
    278      -5.5334      1.00000
    279      -5.5192      1.00000
    280      -5.4872      1.00000
    281      -5.4723      1.00000
    282      -5.4433      1.00000
    283      -5.4217      1.00000
    284      -5.4087      1.00000
    285      -5.3878      1.00000
    286      -5.3277      1.00000
    287      -5.2942      1.00000
    288      -5.2613      1.00000
    289      -5.2163      1.00000
    290      -5.2103      1.00000
    291      -5.1818      1.00000
    292      -5.1735      1.00000
    293      -5.1298      1.00000
    294      -5.0970      1.00000
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    296      -5.0516      1.00000
    297      -4.9909      1.00000
    298      -4.9683      1.00000
    299      -4.9536      1.00000
    300      -4.9297      1.00000
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    311      -4.5850      1.00000
    312      -4.5564      1.00000
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    314      -4.5114      1.00000
    315      -4.4606      1.00000
    316      -4.4398      1.00000
    317      -4.4069      1.00000
    318      -4.3931      1.00000
    319      -4.3770      1.00000
    320      -4.3507      1.00000
    321      -4.2946      1.00000
    322      -4.2786      1.00000
    323      -4.2575      1.00000
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    325      -4.2026      1.00000
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    329      -4.1239      1.00000
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    332      -4.0167      1.00000
    333      -3.9280      1.00000
    334      -3.9033      1.00000
    335      -3.8507      1.00000
    336      -3.8460      1.00000
    337      -3.8074      1.00000
    338      -3.7998      1.00000
    339      -3.7813      1.00000
    340      -3.7433      1.00000
    341      -3.7284      1.00000
    342      -3.7088      1.00000
    343      -3.6526      1.00000
    344      -3.5831      1.00000
    345      -3.5495      1.00000
    346      -3.5292      1.00000
    347      -3.4988      1.00000
    348      -3.4591      1.00000
    349      -3.3919      1.00000
    350      -3.3137      1.00000
    351      -3.2815      1.00000
    352      -3.2315      1.00000
    353      -3.1969      1.00000
    354      -3.1848      1.00000
    355      -3.1287      1.00000
    356      -3.0892      1.00000
    357      -3.0489      1.00000
    358      -3.0267      1.00000
    359      -2.9850      1.00000
    360      -2.9222      1.00000
    361      -2.9062      1.00000
    362      -2.8717      1.00000
    363      -2.8302      1.00000
    364      -2.7892      1.00000
    365      -2.7417      1.00000
    366      -2.7138      1.00000
    367      -2.6959      1.00000
    368      -2.5681      1.00000
    369      -2.5299      1.00000
    370      -2.5003      1.00000
    371      -2.4356      1.00000
    372      -2.3022      1.00000
    373      -2.2677      1.00000
    374      -2.1427      1.00000
    375      -1.8280      1.00000
    376      -1.7191      1.00000
    377      -1.6829      1.00000
    378      -1.4529      1.00000
    379      -1.2741      1.00000
    380      -1.1210      1.00000
    381      -0.5853      1.00000
    382      -0.5528      1.00000
    383      -0.5282      1.00000
    384      -0.5079      1.00000
    385      -0.4938      1.00000
    386      -0.2137      1.00000
    387       3.2779      0.00000
    388       3.8069      0.00000
    389       3.8418      0.00000
    390       4.0317      0.00000
    391       4.3039      0.00000
    392       4.6020      0.00000
    393       4.6987      0.00000
    394       4.8669      0.00000
    395       4.9329      0.00000
    396       4.9958      0.00000
    397       5.0688      0.00000
    398       5.1994      0.00000
    399       5.2544      0.00000
    400       5.4026      0.00000
    401       5.4702      0.00000
    402       5.5061      0.00000
    403       5.5710      0.00000
    404       5.6004      0.00000
    405       5.7113      0.00000
    406       5.7387      0.00000
    407       5.8185      0.00000
    408       5.8310      0.00000
    409       5.8654      0.00000
    410       5.9085      0.00000
    411       5.9938      0.00000
    412       6.0469      0.00000
    413       6.0673      0.00000
    414       6.1107      0.00000
    415       6.1736      0.00000
    416       6.2070      0.00000
    417       6.2974      0.00000
    418       6.3330      0.00000
    419       6.4156      0.00000
    420       6.4337      0.00000
    421       6.4665      0.00000
    422       6.5242      0.00000
    423       6.5672      0.00000
    424       6.5825      0.00000
    425       6.6607      0.00000
    426       6.6749      0.00000
    427       6.7356      0.00000
    428       6.7886      0.00000
    429       6.8304      0.00000
    430       6.8505      0.00000
    431       6.8890      0.00000
    432       6.9496      0.00000
    433       6.9696      0.00000
    434       6.9891      0.00000
    435       7.0359      0.00000
    436       7.0529      0.00000
    437       7.0990      0.00000
    438       7.1587      0.00000
    439       7.1981      0.00000
    440       7.2215      0.00000
    441       7.2595      0.00000
    442       7.2919      0.00000
    443       7.3329      0.00000
    444       7.3619      0.00000
    445       7.3697      0.00000
    446       7.3943      0.00000
    447       7.4469      0.00000
    448       7.4518      0.00000
    449       7.4634      0.00000
    450       7.4776      0.00000
    451       7.5421      0.00000
    452       7.5651      0.00000
    453       7.5917      0.00000
    454       7.6472      0.00000
    455       7.6689      0.00000
    456       7.6819      0.00000
    457       7.7014      0.00000
    458       7.7254      0.00000
    459       7.7610      0.00000
    460       7.7896      0.00000
    461       7.8381      0.00000
    462       7.8490      0.00000
    463       7.8926      0.00000
    464       7.9160      0.00000
    465       7.9515      0.00000
    466       7.9694      0.00000
    467       7.9992      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0645      0.00000
    471       8.0918      0.00000
    472       8.0989      0.00000
    473       8.1259      0.00000
    474       8.1507      0.00000
    475       8.2007      0.00000
    476       8.2335      0.00000
    477       8.2744      0.00000
    478       8.3065      0.00000
    479       8.3418      0.00000
    480       8.3588      0.00000
    481       8.4009      0.00000
    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4698      0.00000
    486       8.4936      0.00000
    487       8.5424      0.00000
    488       8.5966      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6930      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8754      0.00000
    498       8.9332      0.00000
    499       8.9585      0.00000
    500       8.9827      0.00000
    501       9.0298      0.00000
    502       9.0651      0.00000
    503       9.0717      0.00000
    504       9.1089      0.00000
    505       9.1502      0.00000
    506       9.1806      0.00000
    507       9.2360      0.00000
    508       9.2670      0.00000
    509       9.2886      0.00000
    510       9.3117      0.00000
    511       9.3343      0.00000
    512       9.4000      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5093      0.00000
    516       9.5240      0.00000
    517       9.5556      0.00000
    518       9.6094      0.00000
    519       9.6431      0.00000
    520       9.6949      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.022  16.006 -16.341   0.016   0.036   0.019   0.014   0.031
 16.006   3.759  -6.468  -0.004  -0.004  -0.002  -0.004  -0.003
-16.341  -6.468  15.986  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.165   0.004   0.007 -63.800   0.005
  0.036  -0.004   0.004   0.004 -73.184  -0.006   0.005 -63.815
  0.019  -0.002   0.005   0.007  -0.006 -73.169   0.007  -0.006
  0.014  -0.004  -0.005 -63.800   0.005   0.007 -55.681   0.006
  0.031  -0.003   0.004   0.005 -63.815  -0.006   0.006 -55.694
  0.016  -0.001   0.004   0.007  -0.006 -63.804   0.007  -0.005
  0.015   0.003   0.001   8.620  -0.022  -0.008   5.060  -0.023
  0.013  -0.006   0.016  -0.022   8.606   0.005  -0.023   5.046
  0.004  -0.005   0.009  -0.008   0.005   8.623  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.015   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.030
 -0.006  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.002
  0.006   0.004  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.013   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.077  16.003 -16.304   0.021   0.038   0.019   0.019   0.032
 16.003   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.460   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.119   0.027   0.021 -63.754   0.023
  0.038  -0.005   0.007   0.027 -73.127  -0.016   0.023 -63.763
  0.019  -0.002   0.003   0.021  -0.016 -73.120   0.017  -0.013
  0.019  -0.006   0.000 -63.754   0.023   0.017 -55.643   0.019
  0.032  -0.004   0.006   0.023 -63.763  -0.013   0.019 -55.652
  0.016  -0.001   0.004   0.017  -0.013 -63.756   0.014  -0.011
  0.031   0.005  -0.041   8.716   0.017   0.013   5.128   0.013
  0.017  -0.004   0.011   0.017   8.723  -0.008   0.013   5.135
  0.002  -0.005   0.018   0.013  -0.008   8.724   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.021  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.007   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.004   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.004   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.008  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.008  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.008  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.006
 -0.000  -0.003   0.000  -0.031  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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      0.0047: real time      0.0047
    FORNL :  cpu time      0.2945: real time      0.2955
    STRESS:  cpu time      2.9762: real time      2.9842
    FORCOR:  cpu time      0.4943: real time      0.4958
    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   992.76642   992.76642   992.76642
  Ewald     185.40293 -2478.61129 -3410.00814 -1637.64116  -380.14655 -2989.29364
  Hartree 23054.68750 20886.28978 19971.05697 -1553.75857  -339.88737 -2882.70701
  E(xc)   -4580.21746 -4580.16769 -4579.11054     0.02624     0.22332    -0.26365
  Local  -38619.17981-33792.59513-31943.26391  3192.64082   719.48319  5872.56114
  n-local   440.87058   425.09972   412.70609     0.00541    -2.28582     2.70048
  augment  3755.27857  3755.58906  3757.13671     0.31064     0.19787    -0.61367
  Kinetic 14770.96675 14792.44913 14798.75637    -1.76712     2.19245    -2.98826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.57548     0.82000     0.03997    -0.18375    -0.22291    -0.60461
  in kB       0.39988     0.56979     0.02777    -0.12768    -0.15490    -0.42012
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853291980  0.127642711  0.076103012     0.071798754  0.041938852 -0.000030031
    -6.812926336 11.663543358 -0.133110373    -0.000789963  0.085284450  0.000757524
     0.079157300 -0.125351649 14.195023093    -0.000392338  0.000574890  0.070454491

  length of vectors
    13.854089036 13.508217029 14.195797248     0.083150041  0.085291472  0.070457928


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.657E+00 -.560E+01 -.160E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.929E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.930E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.610E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.140E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.269E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.144E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.722E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.193E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.425E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.392E-01 -.513E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.661E+00 -.644E+00 0.537E+01
   -.624E+02 0.348E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.558E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.718E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.575E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.181E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.383E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.506E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.367E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.497E+01 0.188E+02   -.995E-13 -.682E-12 0.107E-12   0.223E+02 0.492E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.086649     -0.080202      0.108265
     -1.28886      2.57441     12.54471        -0.098015     -0.147427      0.000610
     12.25067      2.85336      1.48491         0.003021     -0.055619     -0.128012
      3.12144      7.68363      7.84889        -0.105297      0.090034      0.020231
      3.99572      3.85149      6.25063         0.042847      0.074133     -0.193794
     -1.24478     10.37190     10.94547         0.089011      0.009553     -0.020374
      5.16345      9.16663      1.39921        -0.007619      0.068783     -0.118563
      8.33440      1.38967      3.09317         0.129904     -0.020968      0.027519
      8.66709      8.85862     12.81572        -0.178413      0.017723     -0.096489
     -3.71310     11.34813     12.81705        -0.062304     -0.003469      0.008415
      5.59344      8.80161     12.57429         0.131944      0.023172     -0.137291
      8.34457      9.14701      1.54256        -0.015061      0.018125      0.020255
      1.50739      2.73613      1.63553        -0.134846     -0.066079     -0.007633
     -1.39582      5.13330      7.70486        -0.023456      0.003344     -0.008297
      9.80812      4.08825      3.23782        -0.016643     -0.012948      0.023147
      5.37839      1.28481      3.04446        -0.082432     -0.071047      0.042793
      1.73824      5.04624     10.99487         0.006335     -0.017074     -0.016484
      8.64768      1.14409      6.11324         0.015042      0.002156      0.010359
     -1.38641     10.47993      7.88689         0.022310      0.021912      0.023510
      5.34875      6.77811      3.22972        -0.026974      0.092345     -0.024328
      1.77861     10.45691     10.94852         0.057825      0.032711      0.015496
     -2.73705      7.74830     10.84747         0.048449      0.005709     -0.042411
      8.57101      6.44870      6.42796         0.034217     -0.001416      0.008756
     -1.33920      5.04642     10.92519        -0.152566     -0.013596      0.102350
      5.59300      1.33851      6.28551         0.230640     -0.239575      0.323350
      5.52033      6.59590      6.41177         0.178063      0.133776      0.097809
     -2.94684      7.73284      7.71255        -0.145338     -0.108220      0.010050
      3.81470      3.96560      3.15031        -0.127655     -0.268036     -0.115157
      3.20809      7.73133     11.01203         0.087046      0.544517      0.104329
     10.18225      3.90270      6.33605        -0.019272      0.079293     -0.007278
      2.98024      0.03344      1.82286         0.058211      0.166942     -0.132955
      1.67892      5.04306      7.73575        -0.119566      0.312021      0.091095
      1.73359     10.30621      7.73164         0.324176     -0.025979      0.112338
      1.79639      2.48254     12.64470        -0.171127      0.268124      0.343677
      8.34967      6.65602      3.21825         0.116440      0.041351      0.104734
     11.03054      0.00075     12.51687         0.093560     -0.023739      0.047743
     10.72391      0.27909      1.32613         0.251060     -0.099239     -0.197685
     11.96291      1.17133      1.42992        -0.024467      0.001814     -0.004970
     -1.33679      8.75153     10.76941        -0.023677     -0.021582     -0.020870
      0.07965      5.25105     11.45137         0.052651      0.008057      0.030399
     -1.91346      6.69916      7.19198         0.028164      0.003285     -0.016480
      2.24675      6.43011      7.27864        -0.104671     -0.237980      0.000842
      7.03122      1.56149      6.73135        -0.184477      0.007587     -0.034172
      5.20034     10.55273     12.25538        -0.009005      0.001721     -0.021028
      6.67029      9.62143      1.59709         0.003453      0.003733      0.015218
     -5.10092     10.35362     12.85644         0.039842      0.026756      0.021304
      8.50036      2.96827      3.25480         0.008085      0.031262      0.000751
      4.91873      5.15774      6.52887        -0.067212     -0.112974     -0.026214
      4.73526      2.88707      2.61458        -0.113733      0.202889      0.047104
      2.33867      8.87471     11.49242         0.173174     -0.281066     -0.063680
      0.28513     10.06142      7.40157        -0.250919     -0.033865     -0.046052
      9.16973      4.89101      6.95214         0.025056     -0.027940      0.002123
      0.27270      2.26641     12.26364         0.074986     -0.011558     -0.044755
      2.03533      1.19461      2.19360         0.025250     -0.043977      0.011581
      6.93629      6.34880      2.69714        -0.059527     -0.029349     -0.037628
     11.08567      3.51166      2.27401        -0.051388      0.026986      0.023027
     -2.33711     10.91066     11.95969        -0.011317      0.010272     -0.000187
     -1.83728      3.65901     11.47470         0.008080      0.124246     -0.091985
     11.50910      3.99303      7.09918         0.034470      0.013330      0.019519
      4.64133      7.50029      7.33026         0.187050     -0.097060     -0.093363
      4.97328      0.10005      6.88280         0.043490      0.148291     -0.083839
      4.66216      7.92092     11.33391        -0.161319     -0.063966     -0.059410
      4.64319      8.13931      2.50767         0.000350     -0.094674      0.053656
      4.18959      0.07545      2.76412         0.055968      0.027273      0.034427
     -4.24869      7.58811      6.90579         0.074064      0.035629      0.030943
      2.30689      3.62983     11.77734         0.017951      0.034507     -0.039952
      2.43430      3.92867      2.53140         0.232845      0.083804      0.106832
      3.02109     11.60141     11.48592        -0.124334     -0.015602     -0.087873
      8.72791      8.08477      2.91409        -0.023991     -0.037638      0.001928
      2.34970     11.46311      6.98485        -0.017219     -0.019260      0.013691
      2.57428      3.98687      7.04629         0.059597     -0.127324     -0.019631
     -4.08527      8.18804     11.72326         0.026958      0.004749      0.009908
      9.51205      0.86405      1.97759        -0.267709      0.133343      0.161362
     -0.15294      2.93316      1.97274         0.102277      0.011101      0.039462
      0.23299     10.79591     11.46982        -0.082610      0.007229      0.012498
     -2.26990      6.10698     11.40998         0.049701     -0.048889     -0.014450
      0.28995      4.90847      7.19306         0.088342     -0.038199     -0.009863
      2.52198      9.02334      7.21108        -0.031509      0.050826      0.029239
      4.75198      2.56816      6.85952        -0.037740      0.040568      0.066625
      7.19922      8.46322     12.25468         0.009094      0.026036      0.027624
      4.19922     10.56032      1.70550         0.000905     -0.012464      0.019650
      2.53580      1.24999     12.28471         0.140644     -0.253587     -0.075327
      9.33318      5.65514      2.63159        -0.024616      0.017290     -0.012013
      6.89566      6.59934      7.01781        -0.251481     -0.003670     -0.054621
      6.94054      0.98540      2.44177        -0.005307     -0.021368     -0.037853
     -2.39460      9.12373      7.46578         0.037442      0.092600     -0.009106
      2.68328      6.40041     11.49542        -0.091326     -0.218719      0.073698
      4.38575      5.34543      3.03915         0.021066      0.059742      0.031077
     11.73707      1.34295     12.25519         0.061044      0.112025      0.012890
     -4.54442     10.39825      1.91338        -0.056020     -0.122238      0.002911
      9.67125      2.48249      6.50292        -0.009738     -0.041965     -0.001592
     -1.59945      3.03178     14.02348         0.018916      0.019640      0.069611
     -1.45076     11.04444      9.47133         0.009119      0.013279     -0.024195
     -1.31141      4.90096      9.41664         0.022791      0.007739     -0.094378
      3.08245      7.67608      9.43542        -0.021723     -0.031614      0.007706
      5.45662      1.41502      4.80019        -0.032173      0.033239     -0.290910
      4.85874      8.58588     14.10881        -0.022000      0.010435      0.178455
      3.48383      0.24664      0.39991        -0.020435      0.002683      0.122848
     10.42967      4.26600      4.88169         0.004029      0.004924     -0.002417
      5.39057      7.06609      4.99810         0.005228      0.001200      0.070702
     -3.23866      7.43133      9.16654         0.003770      0.005979     -0.018784
      1.79138      4.90458      9.22930         0.000063      0.001538     -0.010684
      3.60878      3.68899      4.70528        -0.004133     -0.020444      0.127959
     10.41393      0.08395     13.98289        -0.009516     -0.023986      0.079109
      8.79601      8.36392      0.09986         0.007364     -0.043102      0.061047
      8.64849      0.64345      4.47979        -0.009914      0.003069     -0.047486
      2.02480     10.40802      9.21030        -0.033645     -0.004011     -0.127399
      1.85934      2.87611     14.11379        -0.014902     -0.059469     -0.284479
      8.32083      6.45821      4.74300        -0.019689     -0.002228     -0.110158
 -----------------------------------------------------------------------------------
    total drift:                                0.472083     -0.047025     -0.417020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95478602 eV

  energy  without entropy=    -1004.95478602  energy(sigma->0) =    -1004.95478602
 
 d Force = 0.1348847E-04[ 0.135E-04, 0.135E-04]  d Energy = 0.2074466E-04-0.726E-05
 d Force =-0.4506018E-02[-0.451E-02,-0.451E-02]  d Ewald  =-0.4530493E-02 0.245E-04


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


    POTLOK:  cpu time      2.3711: real time      2.3792


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


 stress matrix after NEB project (eV)
      0.57548     -0.18523     -0.60461
     -0.18375      0.82000     -0.22352
     -0.60464     -0.22291      0.03997
  FORCES: max atom, RMS     0.561213    0.170547
  FORCE total and by dimension    1.780561    0.544517
  Stress total and by dimension    1.379868    0.819999


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1755: real time      0.1759
    POTLOK:  cpu time      2.3126: real time      2.3188
    EDDIAG:  cpu time      0.5454: real time      0.5467
     LOOP+:  cpu time     43.1819: real time     43.3030


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.0016: real time      2.0070
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0091: real time      2.0144

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.8595627E-05  (-0.2770599E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354024 magnetization       0.0691491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63912.03439637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56108577
  PAW double counting   =     84604.84056863   -92038.13101275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36246830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479505 eV

  energy without entropy =    -1004.95479505  energy(sigma->0) =    -1004.95479505


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




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


    TRIAL :  cpu time      1.8688: real time      1.8738
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8699: real time      1.8752

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2301531E-06  (-0.2289805E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354024 magnetization       0.0691491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63912.03439637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56108577
  PAW double counting   =     84604.84056863   -92038.13101275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36246853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479528 eV

  energy without entropy =    -1004.95479528  energy(sigma->0) =    -1004.95479528


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




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


    TRIAL :  cpu time      1.6829: real time      1.6876
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.6891

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.9713403E-07  (-0.9754565E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354024 magnetization       0.0691491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63912.03439637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56108577
  PAW double counting   =     84604.84056863   -92038.13101275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36246863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479538 eV

  energy without entropy =    -1004.95479538  energy(sigma->0) =    -1004.95479538


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




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


    TRIAL :  cpu time      1.6689: real time      1.6735
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6698: real time      1.6748

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.5864422E-07  (-0.6018360E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2354024 magnetization       0.0691491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63912.03439637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56108577
  PAW double counting   =     84604.84056863   -92038.13101275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36246869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479544 eV

  energy without entropy =    -1004.95479544  energy(sigma->0) =    -1004.95479544


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6314: real time      1.6355
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      1.7841: real time      1.7888

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4286994E-07  (-0.4242245E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2343107 magnetization       0.0691971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63912.03439637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56108577
  PAW double counting   =     84604.84056863   -92038.13101275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36246873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479548 eV

  energy without entropy =    -1004.95479548  energy(sigma->0) =    -1004.95479548


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4618
    SETDIJ:  cpu time      1.7818: real time      1.7865
    TRIAL :  cpu time      1.9123: real time      1.9178
    CORREC:  cpu time      3.2295: real time      3.2381
    CHARGE:  cpu time      0.1572: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.5420: real time      7.5629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2450998E-04  (-0.3086198E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2347395 magnetization       0.0691888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63911.68004784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54403404
  PAW double counting   =     84605.01572826   -92038.28176326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.72415014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477097 eV

  energy without entropy =    -1004.95477097  energy(sigma->0) =    -1004.95477097


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5525: real time      0.5538
    SETDIJ:  cpu time      1.8401: real time      1.8451
    TRIAL :  cpu time      1.8606: real time      1.8660
    CORREC:  cpu time      3.1938: real time      3.2024
    EDDIAG:  cpu time      0.5512: real time      0.5528
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      8.1515: real time      8.1737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1346838E-05  (-0.2161529E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355549 magnetization       0.0691983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76638270
  Ewald energy   TEWEN  =     -5702.87179633
  -Hartree energ DENC   =    -63911.76294854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54735313
  PAW double counting   =     84605.10412627   -92038.41013161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.60459954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477232 eV

  energy without entropy =    -1004.95477232  energy(sigma->0) =    -1004.95477232


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


  average scaling for gradient   0.8673


 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 -86.5698       2 -54.1855       3 -52.7516       4 -54.9991       5 -55.1825
       6 -50.7714       7 -51.9559       8 -52.2818       9 -50.2515      10-103.9153
      11-104.6857      12-104.0009      13-105.3717      14-106.1462      15-104.7629
      16-105.3556      17-106.4951      18-105.5968      19-105.2615      20-105.5618
      21-105.4184      22-104.1804      23-105.8672      24 -85.3652      25 -85.5142
      26 -86.4592      27 -84.6376      28 -85.5535      29 -85.5785      30 -84.8143
      31 -84.0085      32 -86.7158      33 -85.5108      34 -85.2357      35 -84.2998
      36 -86.0207      37 -86.2025      38-126.3704      39-122.9061      40-125.7012
      41-125.1290      42-127.4787      43-125.5307      44-125.5887      45-123.3575
      46-122.4834      47-123.7764      48-127.4750      49-125.4729      50-125.4766
      51-125.5271      52-125.1260      53-126.3882      54-124.5219      55-124.7696
      56-124.0598      57-122.7192      58-126.3870      59-125.1779      60-127.2865
      61-125.3993      62-125.3143      63-123.7882      64-124.4529      65-124.9895
      66-125.5769      67-125.4270      68-125.7727      69-124.2850      70-125.4788
      71-127.5023      72-122.5409      73-126.3289      74-124.1837      75-123.1239
      76-124.9989      77-126.3878      78-126.7483      79-126.9463      80-122.6263
      81-126.1020      82-124.8741      83-124.5019      84-126.1073      85-123.8502
      86-124.9557      87-125.8603      88-125.6593      89-126.8156      90-124.2053
      91-125.1775      92-125.5996      93-123.0740      94-125.7127      95-127.0043
      96-125.5799      97-123.5967      98-124.1621      99-124.8890     100-126.1389
     101-124.5706     102-126.6752     103-126.8675     104-127.2563     105-122.2997
     106-123.9823     107-125.5904     108-125.3804     109-124.9292
 
 
 
 E-fermi :   0.2407     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2407115707

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1394      1.00000
      2    -140.9460      1.00000
      3    -140.1348      1.00000
      4    -138.6848      1.00000
      5    -138.2183      1.00000
      6    -137.8888      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8860      1.00000
     10    -107.3202      1.00000
     11    -106.9725      1.00000
     12    -106.6922      1.00000
     13    -106.4200      1.00000
     14    -106.3867      1.00000
     15    -106.2395      1.00000
     16    -106.1959      1.00000
     17    -106.1764      1.00000
     18    -106.0859      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0028      1.00000
     22    -104.8255      1.00000
     23    -104.7380      1.00000
     24     -95.3813      1.00000
     25     -95.3580      1.00000
     26     -95.3389      1.00000
     27     -95.1843      1.00000
     28     -95.1704      1.00000
     29     -95.1401      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8985      1.00000
     35     -92.8385      1.00000
     36     -92.5065      1.00000
     37     -92.4025      1.00000
     38     -92.3889      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9299      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.8153      1.00000
     49     -69.7937      1.00000
     50     -69.7767      1.00000
     51     -67.0784      1.00000
     52     -67.0416      1.00000
     53     -67.0265      1.00000
     54     -66.7309      1.00000
     55     -66.6896      1.00000
     56     -66.6810      1.00000
     57     -66.4475      1.00000
     58     -66.4166      1.00000
     59     -66.3972      1.00000
     60     -66.1767      1.00000
     61     -66.1577      1.00000
     62     -66.1529      1.00000
     63     -66.1214      1.00000
     64     -66.1170      1.00000
     65     -66.0642      1.00000
     66     -65.9996      1.00000
     67     -65.9940      1.00000
     68     -65.9521      1.00000
     69     -65.9438      1.00000
     70     -65.9333      1.00000
     71     -65.9096      1.00000
     72     -65.9094      1.00000
     73     -65.8961      1.00000
     74     -65.8535      1.00000
     75     -65.8504      1.00000
     76     -65.8238      1.00000
     77     -65.7670      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2902      1.00000
     82     -65.2486      1.00000
     83     -65.1699      1.00000
     84     -64.7756      1.00000
     85     -64.7419      1.00000
     86     -64.6757      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5147      1.00000
     90     -64.5133      1.00000
     91     -64.4701      1.00000
     92     -64.4145      1.00000
     93     -26.2294      1.00000
     94     -25.9267      1.00000
     95     -25.8063      1.00000
     96     -25.2497      1.00000
     97     -25.1066      1.00000
     98     -24.9985      1.00000
     99     -24.8963      1.00000
    100     -24.8529      1.00000
    101     -24.8252      1.00000
    102     -24.5770      1.00000
    103     -24.3695      1.00000
    104     -24.1183      1.00000
    105     -23.9013      1.00000
    106     -23.8883      1.00000
    107     -23.7929      1.00000
    108     -23.7046      1.00000
    109     -23.6751      1.00000
    110     -23.4109      1.00000
    111     -23.3542      1.00000
    112     -23.2502      1.00000
    113     -23.1998      1.00000
    114     -23.1666      1.00000
    115     -23.1168      1.00000
    116     -23.0903      1.00000
    117     -23.0533      1.00000
    118     -22.9596      1.00000
    119     -22.9217      1.00000
    120     -22.8533      1.00000
    121     -22.8216      1.00000
    122     -22.5948      1.00000
    123     -22.4438      1.00000
    124     -22.4108      1.00000
    125     -22.3152      1.00000
    126     -22.2902      1.00000
    127     -22.2716      1.00000
    128     -22.2635      1.00000
    129     -22.2346      1.00000
    130     -22.1715      1.00000
    131     -22.0850      1.00000
    132     -22.0332      1.00000
    133     -22.0213      1.00000
    134     -22.0119      1.00000
    135     -21.9354      1.00000
    136     -21.7814      1.00000
    137     -21.7655      1.00000
    138     -21.7531      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4924      1.00000
    142     -21.3584      1.00000
    143     -21.2585      1.00000
    144     -21.2293      1.00000
    145     -21.1337      1.00000
    146     -21.0692      1.00000
    147     -20.9939      1.00000
    148     -20.9207      1.00000
    149     -20.8464      1.00000
    150     -20.8020      1.00000
    151     -20.6844      1.00000
    152     -20.3757      1.00000
    153     -20.3188      1.00000
    154     -20.1219      1.00000
    155     -19.9476      1.00000
    156     -19.9351      1.00000
    157     -19.8342      1.00000
    158     -19.5754      1.00000
    159     -19.2405      1.00000
    160     -19.0797      1.00000
    161     -18.9421      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4817      1.00000
    165     -14.7925      1.00000
    166     -14.4042      1.00000
    167     -13.8528      1.00000
    168     -13.6144      1.00000
    169     -13.3353      1.00000
    170     -12.7833      1.00000
    171     -12.5669      1.00000
    172     -12.5102      1.00000
    173     -12.3130      1.00000
    174     -12.1411      1.00000
    175     -11.9084      1.00000
    176     -11.6542      1.00000
    177     -11.5163      1.00000
    178     -11.4617      1.00000
    179     -11.2509      1.00000
    180     -11.1837      1.00000
    181     -11.1315      1.00000
    182     -10.9368      1.00000
    183     -10.7732      1.00000
    184     -10.6850      1.00000
    185     -10.5794      1.00000
    186     -10.5236      1.00000
    187     -10.3244      1.00000
    188     -10.2618      1.00000
    189     -10.1676      1.00000
    190     -10.0700      1.00000
    191      -9.9506      1.00000
    192      -9.8717      1.00000
    193      -9.8209      1.00000
    194      -9.7388      1.00000
    195      -9.7054      1.00000
    196      -9.6338      1.00000
    197      -9.6001      1.00000
    198      -9.5151      1.00000
    199      -9.4082      1.00000
    200      -9.3282      1.00000
    201      -9.1504      1.00000
    202      -9.0923      1.00000
    203      -9.0140      1.00000
    204      -8.9461      1.00000
    205      -8.8746      1.00000
    206      -8.8532      1.00000
    207      -8.8388      1.00000
    208      -8.7718      1.00000
    209      -8.7349      1.00000
    210      -8.6453      1.00000
    211      -8.5868      1.00000
    212      -8.4933      1.00000
    213      -8.4227      1.00000
    214      -8.3747      1.00000
    215      -8.3160      1.00000
    216      -8.2575      1.00000
    217      -8.1181      1.00000
    218      -8.0752      1.00000
    219      -8.0509      1.00000
    220      -8.0261      1.00000
    221      -7.9334      1.00000
    222      -7.9210      1.00000
    223      -7.7784      1.00000
    224      -7.7382      1.00000
    225      -7.6784      1.00000
    226      -7.6058      1.00000
    227      -7.5662      1.00000
    228      -7.5417      1.00000
    229      -7.4556      1.00000
    230      -7.3884      1.00000
    231      -7.3350      1.00000
    232      -7.2736      1.00000
    233      -7.2681      1.00000
    234      -7.2359      1.00000
    235      -7.1177      1.00000
    236      -7.0707      1.00000
    237      -7.0409      1.00000
    238      -7.0033      1.00000
    239      -6.9731      1.00000
    240      -6.9337      1.00000
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    252      -6.3455      1.00000
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    256      -6.1963      1.00000
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    263      -5.9982      1.00000
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    288      -5.2589      1.00000
    289      -5.2141      1.00000
    290      -5.2073      1.00000
    291      -5.1790      1.00000
    292      -5.1724      1.00000
    293      -5.1255      1.00000
    294      -5.0884      1.00000
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    296      -5.0451      1.00000
    297      -4.9896      1.00000
    298      -4.9654      1.00000
    299      -4.9527      1.00000
    300      -4.9283      1.00000
    301      -4.9195      1.00000
    302      -4.8987      1.00000
    303      -4.8866      1.00000
    304      -4.8692      1.00000
    305      -4.8032      1.00000
    306      -4.7502      1.00000
    307      -4.7212      1.00000
    308      -4.7046      1.00000
    309      -4.6146      1.00000
    310      -4.6010      1.00000
    311      -4.5825      1.00000
    312      -4.5547      1.00000
    313      -4.5383      1.00000
    314      -4.5096      1.00000
    315      -4.4598      1.00000
    316      -4.4392      1.00000
    317      -4.4058      1.00000
    318      -4.3923      1.00000
    319      -4.3761      1.00000
    320      -4.3501      1.00000
    321      -4.2937      1.00000
    322      -4.2776      1.00000
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    325      -4.2022      1.00000
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    345      -3.5484      1.00000
    346      -3.5292      1.00000
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    350      -3.3135      1.00000
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    354      -3.1847      1.00000
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    356      -3.0894      1.00000
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    360      -2.9224      1.00000
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    363      -2.8304      1.00000
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    365      -2.7419      1.00000
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    367      -2.6959      1.00000
    368      -2.5681      1.00000
    369      -2.5303      1.00000
    370      -2.5002      1.00000
    371      -2.4364      1.00000
    372      -2.3023      1.00000
    373      -2.2680      1.00000
    374      -2.1430      1.00000
    375      -1.8280      1.00000
    376      -1.7189      1.00000
    377      -1.6824      1.00000
    378      -1.4530      1.00000
    379      -1.2742      1.00000
    380      -1.1213      1.00000
    381      -0.4218      1.00000
    382      -0.3815      1.00000
    383      -0.3690      1.00000
    384      -0.3345      1.00000
    385      -0.3164      1.00000
    386       1.1903      0.00000
    387       3.3551      0.00000
    388       3.9968      0.00000
    389       4.0912      0.00000
    390       4.3960      0.00000
    391       4.4241      0.00000
    392       4.7672      0.00000
    393       4.8483      0.00000
    394       4.9459      0.00000
    395       5.0185      0.00000
    396       5.1293      0.00000
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    411       6.0285      0.00000
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    414       6.1286      0.00000
    415       6.2207      0.00000
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    417       6.3295      0.00000
    418       6.3906      0.00000
    419       6.4340      0.00000
    420       6.4448      0.00000
    421       6.5042      0.00000
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    520       9.7062      0.00000
 Fermi energy:         0.2407115707

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1393      1.00000
      2    -140.9459      1.00000
      3    -140.1348      1.00000
      4    -138.6848      1.00000
      5    -138.2182      1.00000
      6    -137.8888      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8064      1.00000
     10    -107.3203      1.00000
     11    -106.9725      1.00000
     12    -106.6922      1.00000
     13    -106.4200      1.00000
     14    -106.3867      1.00000
     15    -106.2395      1.00000
     16    -106.1959      1.00000
     17    -106.1764      1.00000
     18    -106.0859      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0028      1.00000
     22    -104.8255      1.00000
     23    -104.7380      1.00000
     24     -95.3811      1.00000
     25     -95.3580      1.00000
     26     -95.3387      1.00000
     27     -95.1843      1.00000
     28     -95.1704      1.00000
     29     -95.1401      1.00000
     30     -94.3721      1.00000
     31     -94.3560      1.00000
     32     -94.3262      1.00000
     33     -92.9580      1.00000
     34     -92.8985      1.00000
     35     -92.8385      1.00000
     36     -92.5065      1.00000
     37     -92.4025      1.00000
     38     -92.3890      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9299      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7787      1.00000
     49     -69.7259      1.00000
     50     -69.7106      1.00000
     51     -67.0785      1.00000
     52     -67.0419      1.00000
     53     -67.0265      1.00000
     54     -66.7309      1.00000
     55     -66.6896      1.00000
     56     -66.6810      1.00000
     57     -66.4475      1.00000
     58     -66.4166      1.00000
     59     -66.3972      1.00000
     60     -66.1767      1.00000
     61     -66.1577      1.00000
     62     -66.1529      1.00000
     63     -66.1214      1.00000
     64     -66.1170      1.00000
     65     -66.0642      1.00000
     66     -65.9996      1.00000
     67     -65.9941      1.00000
     68     -65.9522      1.00000
     69     -65.9439      1.00000
     70     -65.9333      1.00000
     71     -65.9096      1.00000
     72     -65.9094      1.00000
     73     -65.8962      1.00000
     74     -65.8535      1.00000
     75     -65.8504      1.00000
     76     -65.8238      1.00000
     77     -65.7670      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2902      1.00000
     82     -65.2486      1.00000
     83     -65.1699      1.00000
     84     -64.7756      1.00000
     85     -64.7419      1.00000
     86     -64.6757      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5147      1.00000
     90     -64.5133      1.00000
     91     -64.4701      1.00000
     92     -64.4145      1.00000
     93     -26.2369      1.00000
     94     -25.9267      1.00000
     95     -25.8131      1.00000
     96     -25.2550      1.00000
     97     -25.1132      1.00000
     98     -24.9988      1.00000
     99     -24.8977      1.00000
    100     -24.8572      1.00000
    101     -24.8255      1.00000
    102     -24.5790      1.00000
    103     -24.3770      1.00000
    104     -24.1184      1.00000
    105     -23.9118      1.00000
    106     -23.8886      1.00000
    107     -23.8011      1.00000
    108     -23.7052      1.00000
    109     -23.6761      1.00000
    110     -23.4114      1.00000
    111     -23.3605      1.00000
    112     -23.2503      1.00000
    113     -23.2089      1.00000
    114     -23.1688      1.00000
    115     -23.1269      1.00000
    116     -23.0916      1.00000
    117     -23.0535      1.00000
    118     -22.9635      1.00000
    119     -22.9255      1.00000
    120     -22.8548      1.00000
    121     -22.8221      1.00000
    122     -22.5965      1.00000
    123     -22.4439      1.00000
    124     -22.4133      1.00000
    125     -22.3164      1.00000
    126     -22.2904      1.00000
    127     -22.2727      1.00000
    128     -22.2637      1.00000
    129     -22.2353      1.00000
    130     -22.1719      1.00000
    131     -22.0870      1.00000
    132     -22.0336      1.00000
    133     -22.0222      1.00000
    134     -22.0142      1.00000
    135     -21.9360      1.00000
    136     -21.7823      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4924      1.00000
    142     -21.3585      1.00000
    143     -21.2585      1.00000
    144     -21.2293      1.00000
    145     -21.1338      1.00000
    146     -21.0693      1.00000
    147     -20.9940      1.00000
    148     -20.9207      1.00000
    149     -20.8464      1.00000
    150     -20.8020      1.00000
    151     -20.6844      1.00000
    152     -20.3757      1.00000
    153     -20.3191      1.00000
    154     -20.1220      1.00000
    155     -19.9476      1.00000
    156     -19.9351      1.00000
    157     -19.8342      1.00000
    158     -19.5754      1.00000
    159     -19.2409      1.00000
    160     -19.0803      1.00000
    161     -18.9422      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4817      1.00000
    165     -14.7979      1.00000
    166     -14.4043      1.00000
    167     -13.8568      1.00000
    168     -13.6207      1.00000
    169     -13.3359      1.00000
    170     -12.7860      1.00000
    171     -12.5718      1.00000
    172     -12.5166      1.00000
    173     -12.3138      1.00000
    174     -12.1428      1.00000
    175     -11.9132      1.00000
    176     -11.6555      1.00000
    177     -11.5174      1.00000
    178     -11.4665      1.00000
    179     -11.2557      1.00000
    180     -11.1840      1.00000
    181     -11.1317      1.00000
    182     -10.9384      1.00000
    183     -10.7756      1.00000
    184     -10.6861      1.00000
    185     -10.5801      1.00000
    186     -10.5273      1.00000
    187     -10.3264      1.00000
    188     -10.2646      1.00000
    189     -10.1720      1.00000
    190     -10.0720      1.00000
    191      -9.9527      1.00000
    192      -9.8732      1.00000
    193      -9.8234      1.00000
    194      -9.7400      1.00000
    195      -9.7062      1.00000
    196      -9.6345      1.00000
    197      -9.6009      1.00000
    198      -9.5181      1.00000
    199      -9.4096      1.00000
    200      -9.3307      1.00000
    201      -9.1510      1.00000
    202      -9.0935      1.00000
    203      -9.0151      1.00000
    204      -8.9485      1.00000
    205      -8.8756      1.00000
    206      -8.8541      1.00000
    207      -8.8403      1.00000
    208      -8.7727      1.00000
    209      -8.7360      1.00000
    210      -8.6511      1.00000
    211      -8.5907      1.00000
    212      -8.4939      1.00000
    213      -8.4238      1.00000
    214      -8.3755      1.00000
    215      -8.3167      1.00000
    216      -8.2581      1.00000
    217      -8.1193      1.00000
    218      -8.0773      1.00000
    219      -8.0536      1.00000
    220      -8.0277      1.00000
    221      -7.9344      1.00000
    222      -7.9217      1.00000
    223      -7.7942      1.00000
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    227      -7.5756      1.00000
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    236      -7.0719      1.00000
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    239      -6.9747      1.00000
    240      -6.9378      1.00000
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    242      -6.8193      1.00000
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    244      -6.7232      1.00000
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    250      -6.4169      1.00000
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    253      -6.2703      1.00000
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    255      -6.2336      1.00000
    256      -6.1976      1.00000
    257      -6.1802      1.00000
    258      -6.1621      1.00000
    259      -6.1198      1.00000
    260      -6.1024      1.00000
    261      -6.0604      1.00000
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    263      -5.9993      1.00000
    264      -5.9700      1.00000
    265      -5.9227      1.00000
    266      -5.8849      1.00000
    267      -5.8691      1.00000
    268      -5.8306      1.00000
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    272      -5.6926      1.00000
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    451       7.5422      0.00000
    452       7.5652      0.00000
    453       7.5917      0.00000
    454       7.6472      0.00000
    455       7.6689      0.00000
    456       7.6820      0.00000
    457       7.7015      0.00000
    458       7.7255      0.00000
    459       7.7611      0.00000
    460       7.7897      0.00000
    461       7.8382      0.00000
    462       7.8491      0.00000
    463       7.8927      0.00000
    464       7.9160      0.00000
    465       7.9516      0.00000
    466       7.9695      0.00000
    467       7.9993      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0645      0.00000
    471       8.0918      0.00000
    472       8.0990      0.00000
    473       8.1260      0.00000
    474       8.1508      0.00000
    475       8.2007      0.00000
    476       8.2335      0.00000
    477       8.2744      0.00000
    478       8.3066      0.00000
    479       8.3418      0.00000
    480       8.3589      0.00000
    481       8.4010      0.00000
    482       8.4216      0.00000
    483       8.4327      0.00000
    484       8.4466      0.00000
    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5425      0.00000
    488       8.5968      0.00000
    489       8.6131      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8755      0.00000
    498       8.9331      0.00000
    499       8.9585      0.00000
    500       8.9828      0.00000
    501       9.0299      0.00000
    502       9.0650      0.00000
    503       9.0717      0.00000
    504       9.1090      0.00000
    505       9.1502      0.00000
    506       9.1807      0.00000
    507       9.2360      0.00000
    508       9.2670      0.00000
    509       9.2887      0.00000
    510       9.3117      0.00000
    511       9.3344      0.00000
    512       9.4000      0.00000
    513       9.4189      0.00000
    514       9.4502      0.00000
    515       9.5094      0.00000
    516       9.5240      0.00000
    517       9.5556      0.00000
    518       9.6094      0.00000
    519       9.6429      0.00000
    520       9.6947      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.008 -16.342   0.016   0.036   0.019   0.014   0.031
 16.008   3.759  -6.468  -0.004  -0.005  -0.002  -0.004  -0.003
-16.342  -6.468  15.987  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.168   0.004   0.007 -63.803   0.005
  0.036  -0.005   0.004   0.004 -73.188  -0.006   0.005 -63.818
  0.019  -0.002   0.005   0.007  -0.006 -73.173   0.007  -0.006
  0.014  -0.004  -0.005 -63.803   0.005   0.007 -55.684   0.006
  0.031  -0.003   0.004   0.005 -63.818  -0.006   0.006 -55.696
  0.017  -0.001   0.004   0.007  -0.006 -63.807   0.007  -0.005
  0.015   0.003   0.001   8.618  -0.022  -0.008   5.058  -0.023
  0.013  -0.006   0.016  -0.022   8.603   0.005  -0.023   5.044
  0.005  -0.005   0.009  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.024   0.012   0.001
  0.004   0.011  -0.016   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.004  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.075  16.004 -16.304   0.021   0.038   0.019   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.006  -0.002  -0.006  -0.004
-16.304  -6.566  15.461   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.122   0.027   0.021 -63.757   0.023
  0.038  -0.006   0.007   0.027 -73.131  -0.016   0.023 -63.766
  0.019  -0.002   0.003   0.021  -0.016 -73.123   0.017  -0.013
  0.019  -0.006   0.000 -63.757   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.766  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.759   0.014  -0.011
  0.031   0.006  -0.041   8.714   0.017   0.013   5.126   0.013
  0.018  -0.004   0.011   0.017   8.721  -0.008   0.013   5.133
  0.003  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.006   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.003   0.037   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.003   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.037  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2887: real time      0.2894
    STRESS:  cpu time      2.8109: real time      2.8184
    FORCOR:  cpu time      0.4947: real time      0.4961
    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   992.76638   992.76638   992.76638
  Ewald     185.40251 -2478.61081 -3410.00709 -1637.63979  -380.14613 -2989.29224
  Hartree 23054.66561 20886.26389 19971.01683 -1553.76823  -339.86967 -2882.67985
  E(xc)   -4580.20771 -4580.15801 -4579.10089     0.02633     0.22331    -0.26367
  Local  -38619.13753-33792.55039-31943.20563  3192.65274   719.46772  5872.53096
  n-local   441.19999   425.43039   413.03350     0.00477    -2.28764     2.70018
  augment  3755.28965  3755.59947  3757.14718     0.31080     0.19657    -0.61327
  Kinetic 14770.89561 14792.37519 14798.68200    -1.76571     2.19268    -2.98876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87452     1.11613     0.33227    -0.17908    -0.22316    -0.60666
  in kB       0.60768     0.77557     0.23089    -0.12444    -0.15507    -0.42155
  external pressure =        0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292157  0.127642667  0.076102891     0.071798753  0.041938852 -0.000030030
    -6.812926462 11.663543530 -0.133110296    -0.000789963  0.085284448  0.000757524
     0.079157176 -0.125351630 14.195023256    -0.000392338  0.000574890  0.070454490

  length of vectors
    13.854089212 13.508217240 14.195797411     0.083150040  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.645E+00 -.561E+01 -.161E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.929E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.931E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.704E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.609E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.141E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.869E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.164E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.939E+00 -.524E+01 0.632E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.195E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.403E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.424E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.387E-01 -.518E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.645E+00 0.537E+01
   -.624E+02 0.349E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.175E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.560E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.717E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.574E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.533E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.180E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.383E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.494E+01 0.188E+02   0.583E-12 -.313E-12 -.632E-12   0.223E+02 0.493E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.094661     -0.073853      0.116747
     -1.28886      2.57441     12.54471        -0.101279     -0.150506      0.001887
     12.25067      2.85336      1.48491         0.002342     -0.057521     -0.130731
      3.12144      7.68363      7.84889        -0.107065      0.091421      0.016492
      3.99572      3.85149      6.25063         0.047041      0.078079     -0.203035
     -1.24478     10.37190     10.94547         0.088996      0.009637     -0.019733
      5.16345      9.16663      1.39921        -0.008002      0.068957     -0.120291
      8.33440      1.38967      3.09317         0.132867     -0.021764      0.027748
      8.66708      8.85862     12.81572        -0.176985      0.016225     -0.096273
     -3.71310     11.34813     12.81705        -0.063868     -0.003501      0.008735
      5.59344      8.80161     12.57429         0.133665      0.022412     -0.139200
      8.34457      9.14701      1.54256        -0.014771      0.017638      0.020310
      1.50739      2.73613      1.63553        -0.135579     -0.067272     -0.008660
     -1.39582      5.13330      7.70486        -0.024960      0.004184     -0.007560
      9.80812      4.08825      3.23782        -0.016965     -0.012753      0.023515
      5.37839      1.28481      3.04447        -0.083785     -0.071233      0.042879
      1.73824      5.04624     10.99487         0.006030     -0.017758     -0.018469
      8.64768      1.14409      6.11324         0.013469      0.002530      0.011371
     -1.38641     10.47993      7.88689         0.022546      0.022633      0.024996
      5.34875      6.77811      3.22972        -0.026299      0.093464     -0.024910
      1.77861     10.45691     10.94852         0.058721      0.031540      0.016274
     -2.73705      7.74830     10.84747         0.048898      0.004576     -0.042823
      8.57101      6.44870      6.42796         0.034374     -0.002327      0.009138
     -1.33920      5.04642     10.92519        -0.154498     -0.013622      0.103077
      5.59301      1.33851      6.28551         0.233058     -0.240456      0.323983
      5.52033      6.59590      6.41177         0.178251      0.134367      0.099506
     -2.94684      7.73284      7.71255        -0.146158     -0.109944      0.010594
      3.81470      3.96560      3.15031        -0.127769     -0.270568     -0.115307
      3.20809      7.73133     11.01203         0.087319      0.547352      0.104488
     10.18225      3.90270      6.33605        -0.021072      0.080008     -0.006633
      2.98024      0.03344      1.82286         0.058016      0.167669     -0.133787
      1.67891      5.04306      7.73575        -0.120434      0.317158      0.091043
      1.73359     10.30621      7.73164         0.326393     -0.027187      0.112544
      1.79639      2.48254     12.64470        -0.171488      0.268369      0.346493
      8.34967      6.65602      3.21825         0.116969      0.040843      0.105129
     11.03054      0.00075     12.51687         0.093066     -0.023417      0.048926
     10.72391      0.27909      1.32613         0.251264     -0.099558     -0.199359
     11.96291      1.17133      1.42992        -0.025256      0.001335     -0.005519
     -1.33679      8.75153     10.76941        -0.024514     -0.022402     -0.020127
      0.07965      5.25105     11.45137         0.048889      0.007753      0.029807
     -1.91346      6.69916      7.19198         0.026911      0.003522     -0.015704
      2.24675      6.43011      7.27864        -0.103389     -0.232908     -0.000375
      7.03122      1.56149      6.73135        -0.183321      0.007746     -0.033480
      5.20034     10.55273     12.25538        -0.010874      0.003111     -0.020645
      6.67029      9.62143      1.59709         0.002431      0.002411      0.014387
     -5.10092     10.35362     12.85644         0.040997      0.025973      0.021563
      8.50036      2.96827      3.25480         0.008704      0.030257      0.001203
      4.91873      5.15774      6.52887        -0.065288     -0.108345     -0.026411
      4.73526      2.88707      2.61458        -0.115227      0.204317      0.046755
      2.33867      8.87471     11.49242         0.172735     -0.280361     -0.063218
      0.28513     10.06142      7.40157        -0.246550     -0.033311     -0.044488
      9.16973      4.89101      6.95214         0.023937     -0.027883      0.002967
      0.27269      2.26642     12.26364         0.073685     -0.011743     -0.043249
      2.03533      1.19461      2.19360         0.025567     -0.043806      0.010799
      6.93629      6.34880      2.69714        -0.056837     -0.029089     -0.037359
     11.08567      3.51166      2.27401        -0.051035      0.026375      0.022239
     -2.33711     10.91066     11.95969        -0.011043      0.009678      0.000476
     -1.83728      3.65901     11.47470         0.007089      0.124224     -0.091560
     11.50910      3.99303      7.09918         0.031038      0.013751      0.018950
      4.64133      7.50029      7.33026         0.185482     -0.095789     -0.093021
      4.97328      0.10005      6.88280         0.044669      0.149551     -0.084308
      4.66215      7.92092     11.33391        -0.161708     -0.063697     -0.059867
      4.64319      8.13931      2.50767         0.001046     -0.093953      0.052491
      4.18959      0.07545      2.76412         0.055368      0.028058      0.032778
     -4.24869      7.58811      6.90579         0.073703      0.034218      0.031746
      2.30689      3.62983     11.77734         0.017060      0.032544     -0.037126
      2.43430      3.92867      2.53140         0.235221      0.083028      0.107483
      3.02109     11.60141     11.48592        -0.123382     -0.016033     -0.086310
      8.72791      8.08477      2.91409        -0.024553     -0.040197      0.001886
      2.34970     11.46311      6.98485        -0.018084     -0.021242      0.015209
      2.57428      3.98687      7.04629         0.056243     -0.122298     -0.020867
     -4.08527      8.18804     11.72326         0.027457      0.003619      0.009641
      9.51205      0.86405      1.97759        -0.266000      0.132239      0.159931
     -0.15294      2.93316      1.97274         0.102878      0.010427      0.038376
      0.23299     10.79591     11.46982        -0.082004      0.006927      0.012389
     -2.26990      6.10698     11.40998         0.048716     -0.049155     -0.014321
      0.28995      4.90847      7.19306         0.089278     -0.035749     -0.009276
      2.52198      9.02334      7.21108        -0.030324      0.048318      0.028931
      4.75198      2.56816      6.85952        -0.034067      0.036626      0.064077
      7.19922      8.46322     12.25468         0.008580      0.025401      0.027966
      4.19922     10.56032      1.70550         0.000449     -0.011430      0.018207
      2.53580      1.24999     12.28471         0.141334     -0.254918     -0.073571
      9.33318      5.65514      2.63159        -0.025342      0.017967     -0.011618
      6.89566      6.59934      7.01781        -0.252205     -0.003612     -0.054748
      6.94054      0.98540      2.44177        -0.005729     -0.021222     -0.037800
     -2.39460      9.12373      7.46578         0.036417      0.089218     -0.008067
      2.68328      6.40041     11.49542        -0.090132     -0.215194      0.071876
      4.38575      5.34543      3.03915         0.019602      0.054472      0.030326
     11.73707      1.34295     12.25519         0.059995      0.111735      0.013086
     -4.54442     10.39825      1.91338        -0.055783     -0.121775      0.002307
      9.67125      2.48249      6.50292        -0.011012     -0.041281     -0.001199
     -1.59945      3.03178     14.02349         0.018213      0.018675      0.069229
     -1.45076     11.04444      9.47133         0.009354      0.011974     -0.023727
     -1.31141      4.90096      9.41664         0.021209      0.008213     -0.092473
      3.08245      7.67608      9.43542        -0.021281     -0.030958      0.003660
      5.45662      1.41502      4.80019        -0.031571      0.032833     -0.292291
      4.85874      8.58588     14.10881        -0.022120      0.010526      0.179366
      3.48383      0.24664      0.39991        -0.020728      0.002424      0.124169
     10.42967      4.26600      4.88169         0.002727      0.004566     -0.000678
      5.39057      7.06609      4.99810         0.005590     -0.000405      0.076537
     -3.23866      7.43133      9.16654         0.003635      0.005362     -0.018696
      1.79138      4.90458      9.22930        -0.000920      0.003461     -0.012066
      3.60878      3.68899      4.70528        -0.002882     -0.019043      0.123948
     10.41393      0.08395     13.98289        -0.010282     -0.023874      0.078140
      8.79601      8.36392      0.09986         0.007912     -0.043663      0.060938
      8.64849      0.64345      4.47979        -0.010227      0.003908     -0.046604
      2.02480     10.40802      9.21030        -0.033664     -0.004639     -0.129160
      1.85934      2.87611     14.11379        -0.014238     -0.059789     -0.283584
      8.32083      6.45821      4.74300        -0.019518     -0.002800     -0.109434
 -----------------------------------------------------------------------------------
    total drift:                                0.478259     -0.017711     -0.423715


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95477232 eV

  energy  without entropy=    -1004.95477232  energy(sigma->0) =    -1004.95477232
 
 d Force = 0.3305021E-05[ 0.331E-05, 0.330E-05]  d Energy =-0.1370365E-04 0.170E-04
 d Force =-0.1100212E-02[-0.110E-02,-0.110E-02]  d Ewald  =-0.1106188E-02 0.598E-05


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


    POTLOK:  cpu time      2.3440: real time      2.3501


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


 stress matrix after NEB project (eV)
      0.87452     -0.18055     -0.60666
     -0.17908      1.11613     -0.22376
     -0.60669     -0.22316      0.33227
  FORCES: max atom, RMS     0.564036    0.170945
  FORCE total and by dimension    1.784715    0.547352
  Stress total and by dimension    1.738265    1.116128


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1799: real time      0.1803
    POTLOK:  cpu time      2.4378: real time      2.4443
    EDDIAG:  cpu time      0.5193: real time      0.5205
     LOOP+:  cpu time     35.6803: real time     35.7775


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.0473: real time      2.0528
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0548: real time      2.0603

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1952062E-04  (-0.1840589E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355549 magnetization       0.0691983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.94636848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55556843
  PAW double counting   =     84605.16091947   -92038.52325957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37333872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479049 eV

  energy without entropy =    -1004.95479049  energy(sigma->0) =    -1004.95479049


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




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


    TRIAL :  cpu time      1.6498: real time      1.6543
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6510: real time      1.6556

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2454472E-06  (-0.2449559E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355549 magnetization       0.0691983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.94636848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55556843
  PAW double counting   =     84605.16091947   -92038.52325957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37333897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479074 eV

  energy without entropy =    -1004.95479074  energy(sigma->0) =    -1004.95479074


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




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


    TRIAL :  cpu time      1.5873: real time      1.5913
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5885: real time      1.5927

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6126356E-07  (-0.6198663E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355549 magnetization       0.0691983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.94636848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55556843
  PAW double counting   =     84605.16091947   -92038.52325957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37333903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479080 eV

  energy without entropy =    -1004.95479080  energy(sigma->0) =    -1004.95479080


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




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


    TRIAL :  cpu time      1.6220: real time      1.6265
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6280

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.4333560E-07  (-0.4273740E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355549 magnetization       0.0691983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.94636848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55556843
  PAW double counting   =     84605.16091947   -92038.52325957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37333907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479084 eV

  energy without entropy =    -1004.95479084  energy(sigma->0) =    -1004.95479084


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6307: real time      1.6353
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      1.7790: real time      1.7840

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3319292E-07  (-0.3154775E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2337089 magnetization       0.0692028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.94636848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55556843
  PAW double counting   =     84605.16091947   -92038.52325957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.37333911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479088 eV

  energy without entropy =    -1004.95479088  energy(sigma->0) =    -1004.95479088


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.7763: real time      1.7809
    TRIAL :  cpu time      1.9249: real time      1.9304
    CORREC:  cpu time      3.2011: real time      3.2098
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.5189: real time      7.5393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4279171E-04  (-0.2794354E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2350194 magnetization       0.0691718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.51465325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54092262
  PAW double counting   =     84604.24899253   -92037.42420741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.97749096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95474809 eV

  energy without entropy =    -1004.95474809  energy(sigma->0) =    -1004.95474809


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4622
    SETDIJ:  cpu time      1.8434: real time      1.8482
    TRIAL :  cpu time      1.8917: real time      1.8973
    CORREC:  cpu time      3.1968: real time      3.2055
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5484: real time      7.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2069623E-04  (-0.1159819E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2352330 magnetization       0.0691720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.76360736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55063323
  PAW double counting   =     84604.55379297   -92037.85552867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.61174733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95476878 eV

  energy without entropy =    -1004.95476878  energy(sigma->0) =    -1004.95476878


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5342: real time      0.5354
    SETDIJ:  cpu time      1.9538: real time      1.9589
    TRIAL :  cpu time      2.1052: real time      2.1113
    CORREC:  cpu time      3.2259: real time      3.2346
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.9685: real time      7.9904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9602081E-06  (-0.1439785E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344669 magnetization       0.0692538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.81186177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55233562
  PAW double counting   =     84604.63796593   -92037.96045689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.54444101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95476974 eV

  energy without entropy =    -1004.95476974  energy(sigma->0) =    -1004.95476974


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8507: real time      1.8555
    TRIAL :  cpu time      1.8977: real time      1.9031
    CORREC:  cpu time      3.2510: real time      3.2610
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.6135: real time      7.6356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3595618E-05  (-0.1094918E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2352611 magnetization       0.0692069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.78234075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54848722
  PAW double counting   =     84604.97872840   -92038.22733838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.64399103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95476615 eV

  energy without entropy =    -1004.95476615  energy(sigma->0) =    -1004.95476615


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.8369: real time      1.8417
    TRIAL :  cpu time      1.9811: real time      1.9866
    CORREC:  cpu time      3.1820: real time      3.1906
    EDDIAG:  cpu time      0.5414: real time      0.5429
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      8.1859: real time      8.2080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6694827E-05  (-0.6278324E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355445 magnetization       0.0691078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637370
  Ewald energy   TEWEN  =     -5702.87152692
  -Hartree energ DENC   =    -63911.93069234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55437613
  PAW double counting   =     84605.14572245   -92038.46929986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.42656759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477284 eV

  energy without entropy =    -1004.95477284  energy(sigma->0) =    -1004.95477284


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


  average scaling for gradient   0.6778


 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 -86.5607       2 -54.1856       3 -52.7517       4 -55.0000       5 -55.1820
       6 -50.7713       7 -51.9559       8 -52.2817       9 -50.2516      10-103.9152
      11-104.6858      12-104.0008      13-105.3719      14-106.1461      15-104.7628
      16-105.3557      17-106.4946      18-105.5970      19-105.2612      20-105.5615
      21-105.4187      22-104.1805      23-105.8676      24 -85.3653      25 -85.5142
      26 -86.4597      27 -84.6378      28 -85.5538      29 -85.5785      30 -84.8145
      31 -84.0085      32 -86.7159      33 -85.5112      34 -85.2356      35 -84.3000
      36 -86.0211      37 -86.2028      38-126.3707      39-122.9058      40-125.7007
      41-125.1291      42-127.4801      43-125.5312      44-125.5889      45-123.3572
      46-122.4831      47-123.7757      48-127.4749      49-125.4732      50-125.4772
      51-125.5266      52-125.1266      53-126.3880      54-124.5221      55-124.7693
      56-124.0597      57-122.7191      58-126.3873      59-125.1776      60-127.2875
      61-125.3991      62-125.3144      63-123.7879      64-124.4526      65-124.9898
      66-125.5764      67-125.4271      68-125.7728      69-124.2848      70-125.4790
      71-127.5008      72-122.5410      73-126.3286      74-124.1837      75-123.1239
      76-124.9991      77-126.3874      78-126.7495      79-126.9456      80-122.6261
      81-126.1020      82-124.8738      83-124.5019      84-126.1077      85-123.8499
      86-124.9552      87-125.8594      88-125.6585      89-126.8161      90-124.2052
      91-125.1775      92-125.5997      93-123.0737      94-125.7125      95-127.0045
      96-125.5797      97-123.5966      98-124.1622      99-124.8889     100-126.1386
     101-124.5708     102-126.6750     103-126.8676     104-127.2571     105-122.2996
     106-123.9819     107-125.5906     108-125.3809     109-124.9294
 
 
 
 E-fermi :   0.2404     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2403641094

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1389      1.00000
      2    -140.9469      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8764      1.00000
     10    -107.3197      1.00000
     11    -106.9724      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3864      1.00000
     15    -106.2397      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3808      1.00000
     25     -95.3576      1.00000
     26     -95.3384      1.00000
     27     -95.1852      1.00000
     28     -95.1713      1.00000
     29     -95.1410      1.00000
     30     -94.3722      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4025      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.8060      1.00000
     49     -69.7844      1.00000
     50     -69.7674      1.00000
     51     -67.0779      1.00000
     52     -67.0412      1.00000
     53     -67.0261      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6809      1.00000
     57     -66.4478      1.00000
     58     -66.4170      1.00000
     59     -66.3976      1.00000
     60     -66.1768      1.00000
     61     -66.1574      1.00000
     62     -66.1531      1.00000
     63     -66.1210      1.00000
     64     -66.1172      1.00000
     65     -66.0639      1.00000
     66     -65.9998      1.00000
     67     -65.9942      1.00000
     68     -65.9521      1.00000
     69     -65.9440      1.00000
     70     -65.9335      1.00000
     71     -65.9096      1.00000
     72     -65.9096      1.00000
     73     -65.8963      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3324      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6758      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2295      1.00000
     94     -25.9271      1.00000
     95     -25.8066      1.00000
     96     -25.2498      1.00000
     97     -25.1066      1.00000
     98     -24.9986      1.00000
     99     -24.8966      1.00000
    100     -24.8529      1.00000
    101     -24.8253      1.00000
    102     -24.5769      1.00000
    103     -24.3697      1.00000
    104     -24.1184      1.00000
    105     -23.9015      1.00000
    106     -23.8883      1.00000
    107     -23.7929      1.00000
    108     -23.7047      1.00000
    109     -23.6753      1.00000
    110     -23.4109      1.00000
    111     -23.3543      1.00000
    112     -23.2502      1.00000
    113     -23.1997      1.00000
    114     -23.1668      1.00000
    115     -23.1167      1.00000
    116     -23.0904      1.00000
    117     -23.0534      1.00000
    118     -22.9597      1.00000
    119     -22.9219      1.00000
    120     -22.8534      1.00000
    121     -22.8217      1.00000
    122     -22.5948      1.00000
    123     -22.4440      1.00000
    124     -22.4106      1.00000
    125     -22.3151      1.00000
    126     -22.2903      1.00000
    127     -22.2714      1.00000
    128     -22.2636      1.00000
    129     -22.2345      1.00000
    130     -22.1715      1.00000
    131     -22.0851      1.00000
    132     -22.0333      1.00000
    133     -22.0215      1.00000
    134     -22.0119      1.00000
    135     -21.9355      1.00000
    136     -21.7812      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2293      1.00000
    145     -21.1337      1.00000
    146     -21.0692      1.00000
    147     -20.9937      1.00000
    148     -20.9206      1.00000
    149     -20.8464      1.00000
    150     -20.8021      1.00000
    151     -20.6843      1.00000
    152     -20.3757      1.00000
    153     -20.3187      1.00000
    154     -20.1217      1.00000
    155     -19.9473      1.00000
    156     -19.9350      1.00000
    157     -19.8342      1.00000
    158     -19.5752      1.00000
    159     -19.2405      1.00000
    160     -19.0795      1.00000
    161     -18.9420      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4816      1.00000
    165     -14.7926      1.00000
    166     -14.4045      1.00000
    167     -13.8530      1.00000
    168     -13.6145      1.00000
    169     -13.3354      1.00000
    170     -12.7834      1.00000
    171     -12.5670      1.00000
    172     -12.5101      1.00000
    173     -12.3131      1.00000
    174     -12.1410      1.00000
    175     -11.9086      1.00000
    176     -11.6543      1.00000
    177     -11.5164      1.00000
    178     -11.4619      1.00000
    179     -11.2508      1.00000
    180     -11.1837      1.00000
    181     -11.1316      1.00000
    182     -10.9367      1.00000
    183     -10.7732      1.00000
    184     -10.6850      1.00000
    185     -10.5794      1.00000
    186     -10.5237      1.00000
    187     -10.3244      1.00000
    188     -10.2618      1.00000
    189     -10.1675      1.00000
    190     -10.0701      1.00000
    191      -9.9506      1.00000
    192      -9.8718      1.00000
    193      -9.8210      1.00000
    194      -9.7388      1.00000
    195      -9.7056      1.00000
    196      -9.6339      1.00000
    197      -9.6002      1.00000
    198      -9.5150      1.00000
    199      -9.4081      1.00000
    200      -9.3282      1.00000
    201      -9.1505      1.00000
    202      -9.0924      1.00000
    203      -9.0141      1.00000
    204      -8.9461      1.00000
    205      -8.8748      1.00000
    206      -8.8532      1.00000
    207      -8.8389      1.00000
    208      -8.7718      1.00000
    209      -8.7350      1.00000
    210      -8.6455      1.00000
    211      -8.5867      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3160      1.00000
    216      -8.2575      1.00000
    217      -8.1182      1.00000
    218      -8.0754      1.00000
    219      -8.0510      1.00000
    220      -8.0261      1.00000
    221      -7.9335      1.00000
    222      -7.9212      1.00000
    223      -7.7783      1.00000
    224      -7.7381      1.00000
    225      -7.6784      1.00000
    226      -7.6057      1.00000
    227      -7.5661      1.00000
    228      -7.5417      1.00000
    229      -7.4560      1.00000
    230      -7.3884      1.00000
    231      -7.3351      1.00000
    232      -7.2734      1.00000
    233      -7.2680      1.00000
    234      -7.2358      1.00000
    235      -7.1177      1.00000
    236      -7.0708      1.00000
    237      -7.0408      1.00000
    238      -7.0034      1.00000
    239      -6.9732      1.00000
    240      -6.9341      1.00000
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    242      -6.8129      1.00000
    243      -6.7448      1.00000
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    245      -6.6784      1.00000
    246      -6.6338      1.00000
    247      -6.5489      1.00000
    248      -6.4948      1.00000
    249      -6.4676      1.00000
    250      -6.4146      1.00000
    251      -6.3571      1.00000
    252      -6.3456      1.00000
    253      -6.2667      1.00000
    254      -6.2563      1.00000
    255      -6.2331      1.00000
    256      -6.1964      1.00000
    257      -6.1769      1.00000
    258      -6.1538      1.00000
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    260      -6.0986      1.00000
    261      -6.0590      1.00000
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    263      -5.9983      1.00000
    264      -5.9685      1.00000
    265      -5.9214      1.00000
    266      -5.8825      1.00000
    267      -5.8672      1.00000
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    269      -5.8016      1.00000
    270      -5.7837      1.00000
    271      -5.7346      1.00000
    272      -5.6905      1.00000
    273      -5.6856      1.00000
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    278      -5.5328      1.00000
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    280      -5.4830      1.00000
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    284      -5.4035      1.00000
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    286      -5.3265      1.00000
    287      -5.2924      1.00000
    288      -5.2588      1.00000
    289      -5.2141      1.00000
    290      -5.2074      1.00000
    291      -5.1790      1.00000
    292      -5.1724      1.00000
    293      -5.1256      1.00000
    294      -5.0884      1.00000
    295      -5.0558      1.00000
    296      -5.0450      1.00000
    297      -4.9896      1.00000
    298      -4.9654      1.00000
    299      -4.9528      1.00000
    300      -4.9283      1.00000
    301      -4.9195      1.00000
    302      -4.8987      1.00000
    303      -4.8866      1.00000
    304      -4.8692      1.00000
    305      -4.8033      1.00000
    306      -4.7502      1.00000
    307      -4.7212      1.00000
    308      -4.7047      1.00000
    309      -4.6147      1.00000
    310      -4.6010      1.00000
    311      -4.5826      1.00000
    312      -4.5548      1.00000
    313      -4.5383      1.00000
    314      -4.5096      1.00000
    315      -4.4598      1.00000
    316      -4.4393      1.00000
    317      -4.4058      1.00000
    318      -4.3923      1.00000
    319      -4.3762      1.00000
    320      -4.3502      1.00000
    321      -4.2937      1.00000
    322      -4.2776      1.00000
    323      -4.2568      1.00000
    324      -4.2056      1.00000
    325      -4.2023      1.00000
    326      -4.1804      1.00000
    327      -4.1567      1.00000
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    331      -4.0330      1.00000
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    333      -3.9277      1.00000
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    336      -3.8456      1.00000
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    344      -3.5821      1.00000
    345      -3.5483      1.00000
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    350      -3.3134      1.00000
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    354      -3.1847      1.00000
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    362      -2.8717      1.00000
    363      -2.8303      1.00000
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    365      -2.7419      1.00000
    366      -2.7139      1.00000
    367      -2.6959      1.00000
    368      -2.5681      1.00000
    369      -2.5302      1.00000
    370      -2.5002      1.00000
    371      -2.4362      1.00000
    372      -2.3023      1.00000
    373      -2.2679      1.00000
    374      -2.1429      1.00000
    375      -1.8279      1.00000
    376      -1.7188      1.00000
    377      -1.6822      1.00000
    378      -1.4530      1.00000
    379      -1.2742      1.00000
    380      -1.1212      1.00000
    381      -0.4140      1.00000
    382      -0.3736      1.00000
    383      -0.3611      1.00000
    384      -0.3265      1.00000
    385      -0.3084      1.00000
    386       1.1924      0.00000
    387       3.3552      0.00000
    388       3.9970      0.00000
    389       4.0913      0.00000
    390       4.3962      0.00000
    391       4.4242      0.00000
    392       4.7672      0.00000
    393       4.8485      0.00000
    394       4.9458      0.00000
    395       5.0185      0.00000
    396       5.1295      0.00000
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    398       5.2582      0.00000
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    400       5.4414      0.00000
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    411       6.0285      0.00000
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    414       6.1286      0.00000
    415       6.2207      0.00000
    416       6.2550      0.00000
    417       6.3295      0.00000
    418       6.3906      0.00000
    419       6.4340      0.00000
    420       6.4446      0.00000
    421       6.5041      0.00000
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    450       7.4863      0.00000
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    520       9.7059      0.00000
 Fermi energy:         0.2403641094

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1388      1.00000
      2    -140.9468      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.7970      1.00000
     10    -107.3198      1.00000
     11    -106.9724      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3864      1.00000
     15    -106.2397      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0856      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3807      1.00000
     25     -95.3575      1.00000
     26     -95.3382      1.00000
     27     -95.1852      1.00000
     28     -95.1713      1.00000
     29     -95.1410      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7696      1.00000
     49     -69.7168      1.00000
     50     -69.7014      1.00000
     51     -67.0780      1.00000
     52     -67.0414      1.00000
     53     -67.0261      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6809      1.00000
     57     -66.4478      1.00000
     58     -66.4170      1.00000
     59     -66.3976      1.00000
     60     -66.1768      1.00000
     61     -66.1574      1.00000
     62     -66.1531      1.00000
     63     -66.1210      1.00000
     64     -66.1172      1.00000
     65     -66.0639      1.00000
     66     -65.9998      1.00000
     67     -65.9943      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9335      1.00000
     71     -65.9097      1.00000
     72     -65.9097      1.00000
     73     -65.8963      1.00000
     74     -65.8536      1.00000
     75     -65.8502      1.00000
     76     -65.8235      1.00000
     77     -65.7667      1.00000
     78     -65.3324      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6758      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2370      1.00000
     94     -25.9271      1.00000
     95     -25.8134      1.00000
     96     -25.2551      1.00000
     97     -25.1132      1.00000
     98     -24.9989      1.00000
     99     -24.8980      1.00000
    100     -24.8573      1.00000
    101     -24.8256      1.00000
    102     -24.5790      1.00000
    103     -24.3771      1.00000
    104     -24.1185      1.00000
    105     -23.9120      1.00000
    106     -23.8887      1.00000
    107     -23.8011      1.00000
    108     -23.7053      1.00000
    109     -23.6764      1.00000
    110     -23.4114      1.00000
    111     -23.3607      1.00000
    112     -23.2503      1.00000
    113     -23.2088      1.00000
    114     -23.1690      1.00000
    115     -23.1268      1.00000
    116     -23.0917      1.00000
    117     -23.0535      1.00000
    118     -22.9636      1.00000
    119     -22.9257      1.00000
    120     -22.8550      1.00000
    121     -22.8223      1.00000
    122     -22.5965      1.00000
    123     -22.4441      1.00000
    124     -22.4132      1.00000
    125     -22.3163      1.00000
    126     -22.2905      1.00000
    127     -22.2725      1.00000
    128     -22.2637      1.00000
    129     -22.2352      1.00000
    130     -22.1720      1.00000
    131     -22.0871      1.00000
    132     -22.0336      1.00000
    133     -22.0224      1.00000
    134     -22.0143      1.00000
    135     -21.9362      1.00000
    136     -21.7821      1.00000
    137     -21.7657      1.00000
    138     -21.7533      1.00000
    139     -21.5857      1.00000
    140     -21.5535      1.00000
    141     -21.4926      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
    145     -21.1337      1.00000
    146     -21.0693      1.00000
    147     -20.9938      1.00000
    148     -20.9206      1.00000
    149     -20.8464      1.00000
    150     -20.8021      1.00000
    151     -20.6843      1.00000
    152     -20.3757      1.00000
    153     -20.3190      1.00000
    154     -20.1218      1.00000
    155     -19.9473      1.00000
    156     -19.9350      1.00000
    157     -19.8342      1.00000
    158     -19.5752      1.00000
    159     -19.2408      1.00000
    160     -19.0801      1.00000
    161     -18.9421      1.00000
    162     -18.7335      1.00000
    163     -18.6336      1.00000
    164     -18.4816      1.00000
    165     -14.7980      1.00000
    166     -14.4046      1.00000
    167     -13.8570      1.00000
    168     -13.6207      1.00000
    169     -13.3360      1.00000
    170     -12.7862      1.00000
    171     -12.5719      1.00000
    172     -12.5166      1.00000
    173     -12.3139      1.00000
    174     -12.1427      1.00000
    175     -11.9134      1.00000
    176     -11.6557      1.00000
    177     -11.5175      1.00000
    178     -11.4667      1.00000
    179     -11.2556      1.00000
    180     -11.1840      1.00000
    181     -11.1317      1.00000
    182     -10.9384      1.00000
    183     -10.7755      1.00000
    184     -10.6861      1.00000
    185     -10.5801      1.00000
    186     -10.5274      1.00000
    187     -10.3265      1.00000
    188     -10.2646      1.00000
    189     -10.1719      1.00000
    190     -10.0721      1.00000
    191      -9.9527      1.00000
    192      -9.8733      1.00000
    193      -9.8235      1.00000
    194      -9.7401      1.00000
    195      -9.7063      1.00000
    196      -9.6346      1.00000
    197      -9.6010      1.00000
    198      -9.5181      1.00000
    199      -9.4096      1.00000
    200      -9.3307      1.00000
    201      -9.1511      1.00000
    202      -9.0936      1.00000
    203      -9.0152      1.00000
    204      -8.9485      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7361      1.00000
    210      -8.6512      1.00000
    211      -8.5905      1.00000
    212      -8.4940      1.00000
    213      -8.4238      1.00000
    214      -8.3756      1.00000
    215      -8.3166      1.00000
    216      -8.2581      1.00000
    217      -8.1193      1.00000
    218      -8.0774      1.00000
    219      -8.0537      1.00000
    220      -8.0278      1.00000
    221      -7.9345      1.00000
    222      -7.9218      1.00000
    223      -7.7941      1.00000
    224      -7.7424      1.00000
    225      -7.6788      1.00000
    226      -7.6171      1.00000
    227      -7.5756      1.00000
    228      -7.5441      1.00000
    229      -7.4578      1.00000
    230      -7.3902      1.00000
    231      -7.3387      1.00000
    232      -7.2926      1.00000
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    234      -7.2471      1.00000
    235      -7.1237      1.00000
    236      -7.0720      1.00000
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    238      -7.0058      1.00000
    239      -6.9748      1.00000
    240      -6.9381      1.00000
    241      -6.8375      1.00000
    242      -6.8194      1.00000
    243      -6.7474      1.00000
    244      -6.7233      1.00000
    245      -6.6788      1.00000
    246      -6.6344      1.00000
    247      -6.5498      1.00000
    248      -6.4951      1.00000
    249      -6.4679      1.00000
    250      -6.4170      1.00000
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    253      -6.2704      1.00000
    254      -6.2585      1.00000
    255      -6.2338      1.00000
    256      -6.1977      1.00000
    257      -6.1802      1.00000
    258      -6.1620      1.00000
    259      -6.1199      1.00000
    260      -6.1025      1.00000
    261      -6.0606      1.00000
    262      -6.0555      1.00000
    263      -5.9994      1.00000
    264      -5.9702      1.00000
    265      -5.9228      1.00000
    266      -5.8850      1.00000
    267      -5.8691      1.00000
    268      -5.8306      1.00000
    269      -5.8026      1.00000
    270      -5.7877      1.00000
    271      -5.7388      1.00000
    272      -5.6927      1.00000
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    274      -5.6625      1.00000
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    276      -5.5765      1.00000
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    280      -5.4874      1.00000
    281      -5.4725      1.00000
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    289      -5.2165      1.00000
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    297      -4.9909      1.00000
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    300      -4.9298      1.00000
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    462       7.8490      0.00000
    463       7.8927      0.00000
    464       7.9160      0.00000
    465       7.9516      0.00000
    466       7.9694      0.00000
    467       7.9993      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0645      0.00000
    471       8.0918      0.00000
    472       8.0990      0.00000
    473       8.1259      0.00000
    474       8.1507      0.00000
    475       8.2007      0.00000
    476       8.2335      0.00000
    477       8.2744      0.00000
    478       8.3065      0.00000
    479       8.3418      0.00000
    480       8.3588      0.00000
    481       8.4010      0.00000
    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5425      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8492      0.00000
    497       8.8754      0.00000
    498       8.9332      0.00000
    499       8.9585      0.00000
    500       8.9827      0.00000
    501       9.0298      0.00000
    502       9.0651      0.00000
    503       9.0717      0.00000
    504       9.1090      0.00000
    505       9.1502      0.00000
    506       9.1807      0.00000
    507       9.2360      0.00000
    508       9.2670      0.00000
    509       9.2886      0.00000
    510       9.3117      0.00000
    511       9.3344      0.00000
    512       9.4000      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5093      0.00000
    516       9.5240      0.00000
    517       9.5555      0.00000
    518       9.6093      0.00000
    519       9.6425      0.00000
    520       9.6944      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.006 -16.340   0.016   0.036   0.019   0.014   0.031
 16.006   3.759  -6.468  -0.004  -0.004  -0.002  -0.004  -0.003
-16.340  -6.468  15.987  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.162   0.004   0.007 -63.797   0.005
  0.036  -0.004   0.004   0.004 -73.181  -0.006   0.005 -63.812
  0.019  -0.002   0.005   0.007  -0.006 -73.166   0.007  -0.006
  0.014  -0.004  -0.005 -63.797   0.005   0.007 -55.678   0.006
  0.031  -0.003   0.004   0.005 -63.812  -0.006   0.006 -55.691
  0.017  -0.001   0.004   0.007  -0.006 -63.801   0.007  -0.005
  0.015   0.003   0.001   8.622  -0.022  -0.008   5.061  -0.023
  0.013  -0.006   0.016  -0.022   8.608   0.005  -0.023   5.048
  0.004  -0.005   0.009  -0.008   0.005   8.625  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.024   0.012   0.001
  0.004   0.011  -0.016   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
 -0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.074  16.003 -16.303   0.021   0.038   0.019   0.019   0.032
 16.003   3.729  -6.567  -0.006  -0.006  -0.002  -0.006  -0.004
-16.303  -6.567  15.461   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.115   0.027   0.021 -63.751   0.023
  0.038  -0.006   0.007   0.027 -73.124  -0.016   0.023 -63.760
  0.019  -0.002   0.003   0.021  -0.016 -73.117   0.017  -0.013
  0.019  -0.006   0.000 -63.751   0.023   0.017 -55.641   0.019
  0.032  -0.004   0.006   0.023 -63.760  -0.013   0.019 -55.649
  0.016  -0.001   0.004   0.017  -0.013 -63.753   0.014  -0.011
  0.031   0.005  -0.041   8.718   0.017   0.013   5.129   0.013
  0.018  -0.004   0.011   0.017   8.725  -0.008   0.013   5.136
  0.003  -0.005   0.017   0.013  -0.008   8.726   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.037  -0.001  -0.144   0.003   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.999   0.019  -0.010  -0.022  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.003   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.022  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.006
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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      0.0089: real time      0.0090
    FORNL :  cpu time      0.2775: real time      0.2782
    STRESS:  cpu time      2.9401: real time      2.9479
    FORCOR:  cpu time      0.4647: real time      0.4658
    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   992.76637   992.76637   992.76637
  Ewald     185.40241 -2478.61069 -3410.00684 -1637.63945  -380.14602 -2989.29190
  Hartree 23054.66447 20886.27615 19971.03791 -1553.77493  -339.88563 -2882.69026
  E(xc)   -4580.21340 -4580.16367 -4579.10663     0.02632     0.22327    -0.26369
  Local  -38619.14632-33792.57181-31943.23737  3192.66052   719.48513  5872.54128
  n-local   441.03884   425.26579   412.86907     0.00741    -2.28724     2.69919
  augment  3755.27359  3755.58287  3757.13041     0.31095     0.19646    -0.61344
  Kinetic 14770.92068 14792.40090 14798.70510    -1.76620     2.18997    -2.98902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.70664     0.94590     0.15803    -0.17539    -0.22405    -0.60784
  in kB       0.49102     0.65728     0.10981    -0.12187    -0.15569    -0.42237
  external pressure =        0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292201  0.127642656  0.076102861     0.071798753  0.041938852 -0.000030030
    -6.812926493 11.663543571 -0.133110278    -0.000789963  0.085284448  0.000757524
     0.079157145 -0.125351625 14.195023296    -0.000392338  0.000574890  0.070454489

  length of vectors
    13.854089255 13.508217291 14.195797450     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.648E+00 -.560E+01 -.161E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.930E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.930E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.308E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.609E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.140E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.868E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.152E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.425E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.388E-01 -.516E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.644E+00 0.537E+01
   -.624E+02 0.349E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.559E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.718E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.575E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.181E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.382E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.496E+01 0.188E+02   0.135E-12 0.483E-12 -.760E-12   0.223E+02 0.492E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.095053     -0.080181      0.115985
     -1.28886      2.57441     12.54471        -0.101264     -0.150214      0.001901
     12.25067      2.85336      1.48491         0.002164     -0.057359     -0.130938
      3.12144      7.68363      7.84889        -0.107230      0.091886      0.016803
      3.99572      3.85149      6.25063         0.047061      0.077457     -0.202467
     -1.24478     10.37190     10.94547         0.088806      0.010254     -0.019788
      5.16345      9.16663      1.39921        -0.008313      0.069246     -0.120454
      8.33440      1.38967      3.09317         0.133048     -0.021889      0.027380
      8.66708      8.85862     12.81572        -0.176977      0.016134     -0.096370
     -3.71310     11.34813     12.81705        -0.063495     -0.003137      0.008650
      5.59344      8.80161     12.57429         0.133280      0.022566     -0.138976
      8.34457      9.14701      1.54256        -0.014681      0.017804      0.020229
      1.50739      2.73613      1.63553        -0.135265     -0.067084     -0.008755
     -1.39582      5.13330      7.70486        -0.024960      0.004287     -0.007562
      9.80812      4.08825      3.23782        -0.017063     -0.012532      0.023328
      5.37839      1.28481      3.04447        -0.083680     -0.071119      0.042819
      1.73824      5.04624     10.99487         0.006201     -0.017729     -0.018269
      8.64768      1.14409      6.11324         0.013378      0.002776      0.011343
     -1.38641     10.47993      7.88689         0.022465      0.023032      0.024983
      5.34875      6.77811      3.22972        -0.026474      0.093522     -0.025011
      1.77861     10.45691     10.94852         0.058559      0.031751      0.016310
     -2.73705      7.74830     10.84747         0.048638      0.004673     -0.042674
      8.57101      6.44870      6.42796         0.034536     -0.002280      0.009059
     -1.33920      5.04642     10.92519        -0.154253     -0.013446      0.103043
      5.59301      1.33851      6.28551         0.232748     -0.240439      0.324533
      5.52033      6.59590      6.41177         0.178506      0.134310      0.099223
     -2.94684      7.73284      7.71255        -0.146097     -0.109646      0.010505
      3.81470      3.96560      3.15031        -0.127841     -0.270261     -0.115409
      3.20809      7.73133     11.01203         0.087276      0.547311      0.104731
     10.18225      3.90270      6.33605        -0.020820      0.080076     -0.006768
      2.98024      0.03344      1.82286         0.058002      0.167721     -0.133855
      1.67891      5.04306      7.73575        -0.120389      0.315639      0.091205
      1.73359     10.30621      7.73164         0.326095     -0.026738      0.112620
      1.79639      2.48254     12.64471        -0.171326      0.268577      0.346046
      8.34967      6.65602      3.21825         0.116927      0.040893      0.105083
     11.03054      0.00075     12.51687         0.093354     -0.023340      0.048778
     10.72391      0.27909      1.32613         0.251404     -0.099435     -0.199100
     11.96291      1.17133      1.42992        -0.025229      0.001561     -0.005457
     -1.33679      8.75153     10.76941        -0.024259     -0.022322     -0.019947
      0.07965      5.25105     11.45137         0.050501      0.008265      0.030482
     -1.91346      6.69916      7.19198         0.027167      0.003312     -0.015808
      2.24675      6.43011      7.27864        -0.104368     -0.235639      0.000963
      7.03122      1.56149      6.73135        -0.184955      0.007687     -0.033898
      5.20034     10.55273     12.25538        -0.010345      0.002638     -0.020575
      6.67029      9.62143      1.59709         0.002885      0.003078      0.014533
     -5.10092     10.35362     12.85644         0.040587      0.026542      0.021402
      8.50036      2.96827      3.25480         0.008202      0.031317      0.000905
      4.91873      5.15774      6.52887        -0.065698     -0.110847     -0.026019
      4.73526      2.88707      2.61458        -0.115511      0.204631      0.047089
      2.33867      8.87471     11.49242         0.173740     -0.281331     -0.063944
      0.28513     10.06142      7.40157        -0.249334     -0.033548     -0.045330
      9.16973      4.89101      6.95214         0.024608     -0.028113      0.002330
      0.27269      2.26642     12.26364         0.074340     -0.011716     -0.043467
      2.03533      1.19461      2.19360         0.025780     -0.043890      0.010663
      6.93629      6.34880      2.69714        -0.057852     -0.029399     -0.037816
     11.08567      3.51166      2.27401        -0.051342      0.026720      0.022398
     -2.33711     10.91066     11.95969        -0.011029      0.010089      0.000398
     -1.83728      3.65901     11.47470         0.007510      0.124737     -0.091657
     11.50910      3.99303      7.09918         0.032358      0.013598      0.019455
      4.64133      7.50029      7.33026         0.186590     -0.096480     -0.093865
      4.97328      0.10005      6.88280         0.044439      0.149818     -0.083944
      4.66215      7.92092     11.33391        -0.161932     -0.063616     -0.059576
      4.64319      8.13931      2.50767         0.000518     -0.094162      0.052938
      4.18959      0.07545      2.76412         0.055831      0.027943      0.033249
     -4.24869      7.58811      6.90579         0.074131      0.034555      0.031831
      2.30689      3.62983     11.77734         0.018284      0.033577     -0.038252
      2.43430      3.92867      2.53140         0.235176      0.083355      0.107526
      3.02109     11.60141     11.48592        -0.124148     -0.015818     -0.086954
      8.72791      8.08477      2.91409        -0.024220     -0.039223      0.001796
      2.34970     11.46311      6.98485        -0.017840     -0.020342      0.014781
      2.57428      3.98687      7.04629         0.056842     -0.126341     -0.021275
     -4.08527      8.18804     11.72326         0.027234      0.003850      0.009682
      9.51205      0.86405      1.97759        -0.267340      0.132974      0.160562
     -0.15294      2.93316      1.97274         0.102993      0.010758      0.038610
      0.23299     10.79591     11.46982        -0.082371      0.007341      0.012419
     -2.26990      6.10698     11.40998         0.049183     -0.049297     -0.014663
      0.28995      4.90847      7.19306         0.088487     -0.036353     -0.009782
      2.52198      9.02334      7.21108        -0.031230      0.049833      0.030140
      4.75198      2.56816      6.85952        -0.035395      0.038614      0.067729
      7.19922      8.46322     12.25468         0.008662      0.025414      0.027847
      4.19922     10.56032      1.70550         0.000598     -0.011885      0.018472
      2.53580      1.24999     12.28471         0.141946     -0.255218     -0.074240
      9.33318      5.65514      2.63159        -0.025211      0.017770     -0.011758
      6.89566      6.59934      7.01781        -0.252552     -0.003583     -0.055056
      6.94054      0.98540      2.44177        -0.005782     -0.021329     -0.038260
     -2.39460      9.12373      7.46578         0.036933      0.090917     -0.008725
      2.68328      6.40041     11.49542        -0.090801     -0.217463      0.073622
      4.38575      5.34543      3.03915         0.020223      0.056941      0.029574
     11.73707      1.34295     12.25519         0.060362      0.111998      0.013333
     -4.54442     10.39825      1.91338        -0.056024     -0.121997      0.002421
      9.67125      2.48249      6.50292        -0.010934     -0.041583     -0.001131
     -1.59945      3.03178     14.02349         0.018205      0.018980      0.069498
     -1.45076     11.04444      9.47133         0.009127      0.012560     -0.023800
     -1.31141      4.90096      9.41664         0.021239      0.007987     -0.093446
      3.08245      7.67608      9.43542        -0.021352     -0.030612      0.005472
      5.45662      1.41502      4.80019        -0.031783      0.032859     -0.292836
      4.85874      8.58588     14.10881        -0.022219      0.010550      0.179283
      3.48383      0.24664      0.39991        -0.020794      0.002554      0.124078
     10.42967      4.26600      4.88169         0.002976      0.004839     -0.001387
      5.39057      7.06609      4.99810         0.005408      0.000540      0.074039
     -3.23866      7.43133      9.16654         0.003744      0.005611     -0.018718
      1.79138      4.90458      9.22930        -0.000358      0.002392     -0.010819
      3.60878      3.68899      4.70528        -0.002798     -0.019084      0.125448
     10.41393      0.08395     13.98289        -0.009453     -0.023655      0.078730
      8.79601      8.36392      0.09986         0.007942     -0.043533      0.060916
      8.64849      0.64345      4.47979        -0.010146      0.003443     -0.046732
      2.02480     10.40802      9.21030        -0.033689     -0.004214     -0.128717
      1.85934      2.87611     14.11379        -0.014348     -0.060084     -0.284854
      8.32083      6.45821      4.74300        -0.019481     -0.002558     -0.110065
 -----------------------------------------------------------------------------------
    total drift:                                0.479076     -0.035140     -0.420080


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95477284 eV

  energy  without entropy=    -1004.95477284  energy(sigma->0) =    -1004.95477284
 
 d Force = 0.8072510E-06[ 0.808E-06, 0.807E-06]  d Energy = 0.5209586E-06 0.286E-06
 d Force =-0.2679576E-03[-0.268E-03,-0.268E-03]  d Ewald  =-0.2694126E-03 0.145E-05


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


    POTLOK:  cpu time      2.3195: real time      2.3261


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


 stress matrix after NEB project (eV)
      0.70664     -0.17686     -0.60784
     -0.17539      0.94590     -0.22466
     -0.60787     -0.22405      0.15803
  FORCES: max atom, RMS     0.564035    0.171320
  FORCE total and by dimension    1.788638    0.547311
  Stress total and by dimension    1.523397    0.945904


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


    WAVPRE:  cpu time     11.6985: real time     11.7915
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1773: real time      0.1779
    POTLOK:  cpu time      2.3185: real time      2.3240
    EDDIAG:  cpu time      0.5781: real time      0.5795
     LOOP+:  cpu time     70.2060: real time     70.4621


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.0445: real time      2.0493
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0524: real time      2.0573

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.2853519E-04  (-0.1422424E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355445 magnetization       0.0691078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.97853887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55665769
  PAW double counting   =     84605.14572897   -92038.48838098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36201278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479468 eV

  energy without entropy =    -1004.95479468  energy(sigma->0) =    -1004.95479468


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




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


    TRIAL :  cpu time      1.7000: real time      1.7041
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7014: real time      1.7055

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.5148613E-06  (-0.5160709E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355445 magnetization       0.0691078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.97853887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55665769
  PAW double counting   =     84605.14572897   -92038.48838098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36201330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479520 eV

  energy without entropy =    -1004.95479520  energy(sigma->0) =    -1004.95479520


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




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


    TRIAL :  cpu time      1.6472: real time      1.6511
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6526

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1398439E-06  (-0.1401914E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355445 magnetization       0.0691078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.97853887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55665769
  PAW double counting   =     84605.14572897   -92038.48838098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36201344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479534 eV

  energy without entropy =    -1004.95479534  energy(sigma->0) =    -1004.95479534


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




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


    TRIAL :  cpu time      1.5953: real time      1.5990
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5964: real time      1.6005

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.9592623E-07  (-0.9499557E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355445 magnetization       0.0691078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.97853887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55665769
  PAW double counting   =     84605.14572897   -92038.48838098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36201353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479543 eV

  energy without entropy =    -1004.95479543  energy(sigma->0) =    -1004.95479543


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6311: real time      1.6350
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      1.7836: real time      1.7882

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.7078052E-07  (-0.6944983E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2337372 magnetization       0.0691839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.97853887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55665769
  PAW double counting   =     84605.14572897   -92038.48838098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.36201361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479550 eV

  energy without entropy =    -1004.95479550  energy(sigma->0) =    -1004.95479550


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5204: real time      0.5217
    SETDIJ:  cpu time      1.7956: real time      1.7998
    TRIAL :  cpu time      1.8567: real time      1.8613
    CORREC:  cpu time      3.4650: real time      3.4747
    CHARGE:  cpu time      0.1822: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      7.8214: real time      7.8418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4170698E-04  (-0.2231905E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2349138 magnetization       0.0691564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.52413236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54088698
  PAW double counting   =     84604.35181071   -92037.54114528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.95392513
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95475380 eV

  energy without entropy =    -1004.95475380  energy(sigma->0) =    -1004.95475380


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5284: real time      0.5297
    SETDIJ:  cpu time      1.8354: real time      1.8397
    TRIAL :  cpu time      1.8947: real time      1.8994
    CORREC:  cpu time      3.2476: real time      3.2556
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.6509: real time      7.6701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674348E-04  (-0.9266210E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351228 magnetization       0.0691566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.74707217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54959296
  PAW double counting   =     84604.62360488   -92037.92599292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.62665458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477054 eV

  energy without entropy =    -1004.95477054  energy(sigma->0) =    -1004.95477054


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8451: real time      1.8494
    TRIAL :  cpu time      2.0226: real time      2.0276
    CORREC:  cpu time     13.1387: real time     13.1708
    CHARGE:  cpu time      0.1803: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time     17.6511: real time     17.6943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7531053E-06  (-0.1354164E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2345209 magnetization       0.0693000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.79160552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55121895
  PAW double counting   =     84604.69430545   -92038.01528973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.56515172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477129 eV

  energy without entropy =    -1004.95477129  energy(sigma->0) =    -1004.95477129


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      2.0456: real time      2.0507
    CORREC:  cpu time      3.3345: real time      3.3426
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.8510: real time      7.8702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3586178E-04  (-0.3499708E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2358990 magnetization       0.0692141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.84180056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54972913
  PAW double counting   =     84605.25646678   -92038.47375716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.61712490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95473543 eV

  energy without entropy =    -1004.95473543  energy(sigma->0) =    -1004.95473543


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4739
    SETDIJ:  cpu time      1.8953: real time      1.8998
    TRIAL :  cpu time      1.8588: real time      1.8635
    CORREC:  cpu time      3.2222: real time      3.2301
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.5988: real time      7.6174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577058E-04  (-0.2640113E-04)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355559 magnetization       0.0690189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63912.10879070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56032702
  PAW double counting   =     84605.55605158   -92038.90733433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.22676605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95476120 eV

  energy without entropy =    -1004.95476120  energy(sigma->0) =    -1004.95476120


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4949
    SETDIJ:  cpu time      1.8524: real time      1.8567
    TRIAL :  cpu time      1.9505: real time      1.9554
    CORREC:  cpu time      3.3034: real time      3.3114
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.7448: real time      7.7638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2557646E-04  (-0.8963230E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2348383 magnetization       0.0690819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63912.08396915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56021229
  PAW double counting   =     84605.39726144   -92038.72202223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.27802041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478678 eV

  energy without entropy =    -1004.95478678  energy(sigma->0) =    -1004.95478678


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8535: real time      1.8579
    TRIAL :  cpu time      1.9122: real time      1.9170
    CORREC:  cpu time      3.2331: real time      3.2411
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.6056: real time      7.6243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025642E-04  (-0.3198247E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2350362 magnetization       0.0691217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.95259913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55547716
  PAW double counting   =     84605.17625398   -92038.43335092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.47232942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479703 eV

  energy without entropy =    -1004.95479703  energy(sigma->0) =    -1004.95479703


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      2.1463: real time      2.1514
    TRIAL :  cpu time      2.1533: real time      2.1587
    CORREC:  cpu time      3.2747: real time      3.2828
    EDDIAG:  cpu time      0.5689: real time      0.5703
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      8.7779: real time      8.7996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6627524E-06  (-0.4958689E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351648 magnetization       0.0691280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637152
  Ewald energy   TEWEN  =     -5702.87146183
  -Hartree energ DENC   =    -63911.98435166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55695955
  PAW double counting   =     84605.17709840   -92038.45331068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.42294461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479770 eV

  energy without entropy =    -1004.95479770  energy(sigma->0) =    -1004.95479770


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


  average scaling for gradient   0.5247


 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 -86.5540       2 -54.1857       3 -52.7517       4 -55.0001       5 -55.1821
       6 -50.7713       7 -51.9559       8 -52.2817       9 -50.2515      10-103.9152
      11-104.6858      12-104.0008      13-105.3719      14-106.1462      15-104.7628
      16-105.3557      17-106.4947      18-105.5970      19-105.2612      20-105.5615
      21-105.4187      22-104.1805      23-105.8676      24 -85.3653      25 -85.5142
      26 -86.4598      27 -84.6378      28 -85.5539      29 -85.5785      30 -84.8145
      31 -84.0086      32 -86.7160      33 -85.5112      34 -85.2356      35 -84.3000
      36 -86.0211      37 -86.2028      38-126.3708      39-122.9056      40-125.7004
      41-125.1291      42-127.4809      43-125.5318      44-125.5889      45-123.3569
      46-122.4828      47-123.7752      48-127.4748      49-125.4736      50-125.4778
      51-125.5259      52-125.1270      53-126.3879      54-124.5223      55-124.7691
      56-124.0596      57-122.7191      58-126.3874      59-125.1772      60-127.2879
      61-125.3991      62-125.3145      63-123.7877      64-124.4524      65-124.9900
      66-125.5761      67-125.4272      68-125.7727      69-124.2846      70-125.4789
      71-127.5001      72-122.5411      73-126.3283      74-124.1835      75-123.1238
      76-124.9995      77-126.3873      78-126.7501      79-126.9452      80-122.6259
      81-126.1020      82-124.8735      83-124.5019      84-126.1080      85-123.8497
      86-124.9547      87-125.8587      88-125.6579      89-126.8163      90-124.2051
      91-125.1774      92-125.5997      93-123.0736      94-125.7123      95-127.0044
      96-125.5796      97-123.5967      98-124.1623      99-124.8888     100-126.1380
     101-124.5709     102-126.6749     103-126.8678     104-127.2575     105-122.2997
     106-123.9816     107-125.5906     108-125.3814     109-124.9296
 
 
 
 E-fermi :   0.2398     XC(G=0):  -6.6637     alpha+bet : -6.0992

 Fermi energy:         0.2398456223

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1390      1.00000
      2    -140.9470      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.8693      1.00000
     10    -107.3197      1.00000
     11    -106.9724      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3864      1.00000
     15    -106.2397      1.00000
     16    -106.1962      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5861      1.00000
     20    -105.5090      1.00000
     21    -105.0030      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3809      1.00000
     25     -95.3576      1.00000
     26     -95.3384      1.00000
     27     -95.1853      1.00000
     28     -95.1714      1.00000
     29     -95.1411      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8987      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7991      1.00000
     49     -69.7775      1.00000
     50     -69.7605      1.00000
     51     -67.0780      1.00000
     52     -67.0412      1.00000
     53     -67.0261      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6810      1.00000
     57     -66.4479      1.00000
     58     -66.4170      1.00000
     59     -66.3976      1.00000
     60     -66.1769      1.00000
     61     -66.1574      1.00000
     62     -66.1531      1.00000
     63     -66.1210      1.00000
     64     -66.1172      1.00000
     65     -66.0639      1.00000
     66     -65.9998      1.00000
     67     -65.9942      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9336      1.00000
     71     -65.9097      1.00000
     72     -65.9096      1.00000
     73     -65.8964      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6759      1.00000
     87     -64.5899      1.00000
     88     -64.5547      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2295      1.00000
     94     -25.9272      1.00000
     95     -25.8066      1.00000
     96     -25.2498      1.00000
     97     -25.1066      1.00000
     98     -24.9987      1.00000
     99     -24.8966      1.00000
    100     -24.8529      1.00000
    101     -24.8253      1.00000
    102     -24.5769      1.00000
    103     -24.3697      1.00000
    104     -24.1184      1.00000
    105     -23.9016      1.00000
    106     -23.8883      1.00000
    107     -23.7929      1.00000
    108     -23.7047      1.00000
    109     -23.6754      1.00000
    110     -23.4109      1.00000
    111     -23.3544      1.00000
    112     -23.2502      1.00000
    113     -23.1996      1.00000
    114     -23.1668      1.00000
    115     -23.1167      1.00000
    116     -23.0904      1.00000
    117     -23.0533      1.00000
    118     -22.9597      1.00000
    119     -22.9220      1.00000
    120     -22.8534      1.00000
    121     -22.8218      1.00000
    122     -22.5947      1.00000
    123     -22.4439      1.00000
    124     -22.4106      1.00000
    125     -22.3151      1.00000
    126     -22.2903      1.00000
    127     -22.2713      1.00000
    128     -22.2635      1.00000
    129     -22.2344      1.00000
    130     -22.1715      1.00000
    131     -22.0852      1.00000
    132     -22.0333      1.00000
    133     -22.0216      1.00000
    134     -22.0120      1.00000
    135     -21.9356      1.00000
    136     -21.7812      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5856      1.00000
    140     -21.5534      1.00000
    141     -21.4926      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
    145     -21.1336      1.00000
    146     -21.0692      1.00000
    147     -20.9936      1.00000
    148     -20.9206      1.00000
    149     -20.8463      1.00000
    150     -20.8021      1.00000
    151     -20.6842      1.00000
    152     -20.3757      1.00000
    153     -20.3186      1.00000
    154     -20.1215      1.00000
    155     -19.9470      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5751      1.00000
    159     -19.2404      1.00000
    160     -19.0794      1.00000
    161     -18.9420      1.00000
    162     -18.7335      1.00000
    163     -18.6335      1.00000
    164     -18.4815      1.00000
    165     -14.7926      1.00000
    166     -14.4046      1.00000
    167     -13.8530      1.00000
    168     -13.6145      1.00000
    169     -13.3355      1.00000
    170     -12.7835      1.00000
    171     -12.5671      1.00000
    172     -12.5102      1.00000
    173     -12.3131      1.00000
    174     -12.1410      1.00000
    175     -11.9086      1.00000
    176     -11.6544      1.00000
    177     -11.5164      1.00000
    178     -11.4619      1.00000
    179     -11.2508      1.00000
    180     -11.1837      1.00000
    181     -11.1315      1.00000
    182     -10.9367      1.00000
    183     -10.7732      1.00000
    184     -10.6849      1.00000
    185     -10.5794      1.00000
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    187     -10.3244      1.00000
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    189     -10.1675      1.00000
    190     -10.0701      1.00000
    191      -9.9506      1.00000
    192      -9.8718      1.00000
    193      -9.8210      1.00000
    194      -9.7389      1.00000
    195      -9.7056      1.00000
    196      -9.6339      1.00000
    197      -9.6002      1.00000
    198      -9.5151      1.00000
    199      -9.4081      1.00000
    200      -9.3282      1.00000
    201      -9.1505      1.00000
    202      -9.0925      1.00000
    203      -9.0141      1.00000
    204      -8.9461      1.00000
    205      -8.8748      1.00000
    206      -8.8532      1.00000
    207      -8.8389      1.00000
    208      -8.7718      1.00000
    209      -8.7350      1.00000
    210      -8.6455      1.00000
    211      -8.5867      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3160      1.00000
    216      -8.2575      1.00000
    217      -8.1182      1.00000
    218      -8.0754      1.00000
    219      -8.0510      1.00000
    220      -8.0262      1.00000
    221      -7.9335      1.00000
    222      -7.9212      1.00000
    223      -7.7783      1.00000
    224      -7.7381      1.00000
    225      -7.6784      1.00000
    226      -7.6057      1.00000
    227      -7.5661      1.00000
    228      -7.5417      1.00000
    229      -7.4561      1.00000
    230      -7.3884      1.00000
    231      -7.3351      1.00000
    232      -7.2733      1.00000
    233      -7.2680      1.00000
    234      -7.2358      1.00000
    235      -7.1177      1.00000
    236      -7.0708      1.00000
    237      -7.0407      1.00000
    238      -7.0035      1.00000
    239      -6.9731      1.00000
    240      -6.9342      1.00000
    241      -6.8368      1.00000
    242      -6.8130      1.00000
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    245      -6.6784      1.00000
    246      -6.6338      1.00000
    247      -6.5489      1.00000
    248      -6.4948      1.00000
    249      -6.4676      1.00000
    250      -6.4146      1.00000
    251      -6.3571      1.00000
    252      -6.3456      1.00000
    253      -6.2668      1.00000
    254      -6.2563      1.00000
    255      -6.2332      1.00000
    256      -6.1964      1.00000
    257      -6.1769      1.00000
    258      -6.1538      1.00000
    259      -6.1182      1.00000
    260      -6.0986      1.00000
    261      -6.0590      1.00000
    262      -6.0416      1.00000
    263      -5.9983      1.00000
    264      -5.9686      1.00000
    265      -5.9214      1.00000
    266      -5.8825      1.00000
    267      -5.8672      1.00000
    268      -5.8275      1.00000
    269      -5.8016      1.00000
    270      -5.7837      1.00000
    271      -5.7346      1.00000
    272      -5.6905      1.00000
    273      -5.6856      1.00000
    274      -5.6607      1.00000
    275      -5.5931      1.00000
    276      -5.5754      1.00000
    277      -5.5481      1.00000
    278      -5.5328      1.00000
    279      -5.5178      1.00000
    280      -5.4830      1.00000
    281      -5.4703      1.00000
    282      -5.4423      1.00000
    283      -5.4192      1.00000
    284      -5.4035      1.00000
    285      -5.3860      1.00000
    286      -5.3265      1.00000
    287      -5.2924      1.00000
    288      -5.2588      1.00000
    289      -5.2141      1.00000
    290      -5.2074      1.00000
    291      -5.1790      1.00000
    292      -5.1724      1.00000
    293      -5.1256      1.00000
    294      -5.0883      1.00000
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    520       9.7053      0.00000
 Fermi energy:         0.2398456223

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1389      1.00000
      2    -140.9469      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7053      1.00000
      8    -136.1830      1.00000
      9    -113.7898      1.00000
     10    -107.3198      1.00000
     11    -106.9725      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3864      1.00000
     15    -106.2397      1.00000
     16    -106.1962      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5861      1.00000
     20    -105.5090      1.00000
     21    -105.0030      1.00000
     22    -104.8254      1.00000
     23    -104.7380      1.00000
     24     -95.3807      1.00000
     25     -95.3576      1.00000
     26     -95.3383      1.00000
     27     -95.1853      1.00000
     28     -95.1713      1.00000
     29     -95.1411      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8987      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9298      1.00000
     43     -90.9193      1.00000
     44     -90.9117      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3876      1.00000
     48     -69.7627      1.00000
     49     -69.7098      1.00000
     50     -69.6945      1.00000
     51     -67.0780      1.00000
     52     -67.0414      1.00000
     53     -67.0261      1.00000
     54     -66.7308      1.00000
     55     -66.6895      1.00000
     56     -66.6810      1.00000
     57     -66.4479      1.00000
     58     -66.4170      1.00000
     59     -66.3976      1.00000
     60     -66.1768      1.00000
     61     -66.1574      1.00000
     62     -66.1531      1.00000
     63     -66.1210      1.00000
     64     -66.1172      1.00000
     65     -66.0639      1.00000
     66     -65.9998      1.00000
     67     -65.9943      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9336      1.00000
     71     -65.9097      1.00000
     72     -65.9097      1.00000
     73     -65.8964      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8235      1.00000
     77     -65.7666      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6759      1.00000
     87     -64.5899      1.00000
     88     -64.5547      1.00000
     89     -64.5146      1.00000
     90     -64.5132      1.00000
     91     -64.4701      1.00000
     92     -64.4144      1.00000
     93     -26.2370      1.00000
     94     -25.9272      1.00000
     95     -25.8134      1.00000
     96     -25.2551      1.00000
     97     -25.1132      1.00000
     98     -24.9990      1.00000
     99     -24.8980      1.00000
    100     -24.8573      1.00000
    101     -24.8256      1.00000
    102     -24.5789      1.00000
    103     -24.3772      1.00000
    104     -24.1185      1.00000
    105     -23.9120      1.00000
    106     -23.8887      1.00000
    107     -23.8011      1.00000
    108     -23.7053      1.00000
    109     -23.6765      1.00000
    110     -23.4114      1.00000
    111     -23.3607      1.00000
    112     -23.2503      1.00000
    113     -23.2087      1.00000
    114     -23.1691      1.00000
    115     -23.1268      1.00000
    116     -23.0917      1.00000
    117     -23.0535      1.00000
    118     -22.9636      1.00000
    119     -22.9258      1.00000
    120     -22.8549      1.00000
    121     -22.8223      1.00000
    122     -22.5964      1.00000
    123     -22.4440      1.00000
    124     -22.4131      1.00000
    125     -22.3163      1.00000
    126     -22.2905      1.00000
    127     -22.2724      1.00000
    128     -22.2636      1.00000
    129     -22.2352      1.00000
    130     -22.1720      1.00000
    131     -22.0872      1.00000
    132     -22.0337      1.00000
    133     -22.0225      1.00000
    134     -22.0143      1.00000
    135     -21.9363      1.00000
    136     -21.7821      1.00000
    137     -21.7657      1.00000
    138     -21.7533      1.00000
    139     -21.5857      1.00000
    140     -21.5534      1.00000
    141     -21.4926      1.00000
    142     -21.3585      1.00000
    143     -21.2588      1.00000
    144     -21.2294      1.00000
    145     -21.1336      1.00000
    146     -21.0693      1.00000
    147     -20.9937      1.00000
    148     -20.9206      1.00000
    149     -20.8463      1.00000
    150     -20.8021      1.00000
    151     -20.6842      1.00000
    152     -20.3757      1.00000
    153     -20.3190      1.00000
    154     -20.1216      1.00000
    155     -19.9471      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5751      1.00000
    159     -19.2408      1.00000
    160     -19.0800      1.00000
    161     -18.9420      1.00000
    162     -18.7335      1.00000
    163     -18.6335      1.00000
    164     -18.4815      1.00000
    165     -14.7980      1.00000
    166     -14.4047      1.00000
    167     -13.8570      1.00000
    168     -13.6208      1.00000
    169     -13.3361      1.00000
    170     -12.7862      1.00000
    171     -12.5719      1.00000
    172     -12.5167      1.00000
    173     -12.3139      1.00000
    174     -12.1427      1.00000
    175     -11.9134      1.00000
    176     -11.6557      1.00000
    177     -11.5175      1.00000
    178     -11.4668      1.00000
    179     -11.2556      1.00000
    180     -11.1840      1.00000
    181     -11.1317      1.00000
    182     -10.9384      1.00000
    183     -10.7755      1.00000
    184     -10.6861      1.00000
    185     -10.5801      1.00000
    186     -10.5274      1.00000
    187     -10.3265      1.00000
    188     -10.2646      1.00000
    189     -10.1719      1.00000
    190     -10.0721      1.00000
    191      -9.9527      1.00000
    192      -9.8734      1.00000
    193      -9.8235      1.00000
    194      -9.7401      1.00000
    195      -9.7063      1.00000
    196      -9.6345      1.00000
    197      -9.6011      1.00000
    198      -9.5181      1.00000
    199      -9.4096      1.00000
    200      -9.3307      1.00000
    201      -9.1511      1.00000
    202      -9.0936      1.00000
    203      -9.0152      1.00000
    204      -8.9484      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7361      1.00000
    210      -8.6512      1.00000
    211      -8.5905      1.00000
    212      -8.4940      1.00000
    213      -8.4238      1.00000
    214      -8.3756      1.00000
    215      -8.3166      1.00000
    216      -8.2581      1.00000
    217      -8.1193      1.00000
    218      -8.0775      1.00000
    219      -8.0537      1.00000
    220      -8.0278      1.00000
    221      -7.9345      1.00000
    222      -7.9219      1.00000
    223      -7.7941      1.00000
    224      -7.7424      1.00000
    225      -7.6788      1.00000
    226      -7.6171      1.00000
    227      -7.5756      1.00000
    228      -7.5441      1.00000
    229      -7.4579      1.00000
    230      -7.3902      1.00000
    231      -7.3387      1.00000
    232      -7.2926      1.00000
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    234      -7.2471      1.00000
    235      -7.1237      1.00000
    236      -7.0720      1.00000
    237      -7.0493      1.00000
    238      -7.0058      1.00000
    239      -6.9747      1.00000
    240      -6.9382      1.00000
    241      -6.8375      1.00000
    242      -6.8194      1.00000
    243      -6.7474      1.00000
    244      -6.7233      1.00000
    245      -6.6787      1.00000
    246      -6.6344      1.00000
    247      -6.5497      1.00000
    248      -6.4951      1.00000
    249      -6.4679      1.00000
    250      -6.4170      1.00000
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    252      -6.3469      1.00000
    253      -6.2704      1.00000
    254      -6.2585      1.00000
    255      -6.2338      1.00000
    256      -6.1977      1.00000
    257      -6.1802      1.00000
    258      -6.1620      1.00000
    259      -6.1199      1.00000
    260      -6.1025      1.00000
    261      -6.0607      1.00000
    262      -6.0555      1.00000
    263      -5.9995      1.00000
    264      -5.9702      1.00000
    265      -5.9228      1.00000
    266      -5.8851      1.00000
    267      -5.8690      1.00000
    268      -5.8305      1.00000
    269      -5.8026      1.00000
    270      -5.7877      1.00000
    271      -5.7387      1.00000
    272      -5.6927      1.00000
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    289      -5.2165      1.00000
    290      -5.2104      1.00000
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    297      -4.9909      1.00000
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    362      -2.8718      1.00000
    363      -2.8303      1.00000
    364      -2.7893      1.00000
    365      -2.7419      1.00000
    366      -2.7139      1.00000
    367      -2.6960      1.00000
    368      -2.5682      1.00000
    369      -2.5302      1.00000
    370      -2.5004      1.00000
    371      -2.4361      1.00000
    372      -2.3023      1.00000
    373      -2.2679      1.00000
    374      -2.1429      1.00000
    375      -1.8281      1.00000
    376      -1.7191      1.00000
    377      -1.6830      1.00000
    378      -1.4530      1.00000
    379      -1.2742      1.00000
    380      -1.1211      1.00000
    381      -0.5771      1.00000
    382      -0.5447      1.00000
    383      -0.5199      1.00000
    384      -0.4996      1.00000
    385      -0.4855      1.00000
    386      -0.2127      1.00000
    387       3.2779      0.00000
    388       3.8072      0.00000
    389       3.8418      0.00000
    390       4.0318      0.00000
    391       4.3040      0.00000
    392       4.6021      0.00000
    393       4.6987      0.00000
    394       4.8669      0.00000
    395       4.9329      0.00000
    396       4.9958      0.00000
    397       5.0688      0.00000
    398       5.1994      0.00000
    399       5.2543      0.00000
    400       5.4026      0.00000
    401       5.4701      0.00000
    402       5.5061      0.00000
    403       5.5710      0.00000
    404       5.6004      0.00000
    405       5.7113      0.00000
    406       5.7387      0.00000
    407       5.8186      0.00000
    408       5.8311      0.00000
    409       5.8654      0.00000
    410       5.9085      0.00000
    411       5.9938      0.00000
    412       6.0469      0.00000
    413       6.0674      0.00000
    414       6.1107      0.00000
    415       6.1735      0.00000
    416       6.2071      0.00000
    417       6.2975      0.00000
    418       6.3329      0.00000
    419       6.4157      0.00000
    420       6.4337      0.00000
    421       6.4666      0.00000
    422       6.5242      0.00000
    423       6.5671      0.00000
    424       6.5825      0.00000
    425       6.6608      0.00000
    426       6.6749      0.00000
    427       6.7357      0.00000
    428       6.7886      0.00000
    429       6.8304      0.00000
    430       6.8505      0.00000
    431       6.8890      0.00000
    432       6.9495      0.00000
    433       6.9695      0.00000
    434       6.9891      0.00000
    435       7.0360      0.00000
    436       7.0529      0.00000
    437       7.0990      0.00000
    438       7.1587      0.00000
    439       7.1981      0.00000
    440       7.2215      0.00000
    441       7.2595      0.00000
    442       7.2919      0.00000
    443       7.3329      0.00000
    444       7.3618      0.00000
    445       7.3697      0.00000
    446       7.3943      0.00000
    447       7.4469      0.00000
    448       7.4518      0.00000
    449       7.4634      0.00000
    450       7.4777      0.00000
    451       7.5421      0.00000
    452       7.5651      0.00000
    453       7.5917      0.00000
    454       7.6472      0.00000
    455       7.6689      0.00000
    456       7.6819      0.00000
    457       7.7014      0.00000
    458       7.7255      0.00000
    459       7.7611      0.00000
    460       7.7896      0.00000
    461       7.8381      0.00000
    462       7.8490      0.00000
    463       7.8926      0.00000
    464       7.9160      0.00000
    465       7.9515      0.00000
    466       7.9694      0.00000
    467       7.9992      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0645      0.00000
    471       8.0918      0.00000
    472       8.0989      0.00000
    473       8.1259      0.00000
    474       8.1507      0.00000
    475       8.2007      0.00000
    476       8.2335      0.00000
    477       8.2744      0.00000
    478       8.3065      0.00000
    479       8.3418      0.00000
    480       8.3588      0.00000
    481       8.4010      0.00000
    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4698      0.00000
    486       8.4936      0.00000
    487       8.5424      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8754      0.00000
    498       8.9332      0.00000
    499       8.9585      0.00000
    500       8.9827      0.00000
    501       9.0298      0.00000
    502       9.0651      0.00000
    503       9.0717      0.00000
    504       9.1089      0.00000
    505       9.1502      0.00000
    506       9.1806      0.00000
    507       9.2360      0.00000
    508       9.2670      0.00000
    509       9.2886      0.00000
    510       9.3117      0.00000
    511       9.3344      0.00000
    512       9.4000      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5093      0.00000
    516       9.5240      0.00000
    517       9.5555      0.00000
    518       9.6093      0.00000
    519       9.6422      0.00000
    520       9.6940      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.004 -16.339   0.016   0.036   0.019   0.014   0.031
 16.004   3.759  -6.468  -0.004  -0.004  -0.002  -0.004  -0.003
-16.339  -6.468  15.988  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.157   0.004   0.007 -63.792   0.005
  0.036  -0.004   0.004   0.004 -73.176  -0.006   0.005 -63.808
  0.019  -0.002   0.005   0.007  -0.006 -73.161   0.007  -0.006
  0.014  -0.004  -0.005 -63.792   0.005   0.007 -55.675   0.006
  0.031  -0.003   0.004   0.005 -63.808  -0.006   0.006 -55.688
  0.017  -0.001   0.004   0.007  -0.006 -63.797   0.007  -0.005
  0.015   0.003   0.001   8.625  -0.022  -0.008   5.064  -0.023
  0.013  -0.006   0.016  -0.022   8.611   0.005  -0.023   5.051
  0.004  -0.005   0.009  -0.008   0.005   8.628  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.024   0.012   0.001
  0.004   0.011  -0.016   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.075  16.001 -16.302   0.021   0.038   0.019   0.019   0.032
 16.001   3.729  -6.567  -0.006  -0.006  -0.002  -0.006  -0.004
-16.302  -6.567  15.461   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.110   0.027   0.021 -63.747   0.023
  0.038  -0.006   0.007   0.027 -73.119  -0.016   0.023 -63.755
  0.019  -0.002   0.003   0.021  -0.016 -73.111   0.017  -0.013
  0.019  -0.006   0.000 -63.747   0.023   0.017 -55.637   0.019
  0.032  -0.004   0.006   0.023 -63.755  -0.013   0.019 -55.645
  0.016  -0.001   0.004   0.017  -0.013 -63.749   0.014  -0.011
  0.031   0.005  -0.041   8.721   0.017   0.013   5.132   0.013
  0.018  -0.004   0.011   0.017   8.728  -0.008   0.013   5.139
  0.003  -0.005   0.018   0.013  -0.008   8.729   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.024   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.025   0.007  -0.013  -0.022  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.037  -0.001  -0.144   0.003   0.037   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.003   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.037  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.044
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.044   0.000   0.001   0.001  -0.000   0.006  -0.005   2.000
  0.000   0.015  -0.000   0.026   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.006
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.3144: real time      0.3152
    STRESS:  cpu time      3.1513: real time      3.1588
    FORCOR:  cpu time      0.4456: real time      0.4467
    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   992.76637   992.76637   992.76637
  Ewald     185.40239 -2478.61066 -3410.00678 -1637.63937  -380.14600 -2989.29181
  Hartree 23054.67011 20886.28457 19971.04836 -1553.77453  -339.88720 -2882.69343
  E(xc)   -4580.21767 -4580.16793 -4579.11089     0.02631     0.22331    -0.26370
  Local  -38619.16576-33792.59420-31943.26193  3192.65833   719.48582  5872.54445
  n-local   440.77453   425.00102   412.60730     0.00557    -2.28904     2.70223
  augment  3755.25038  3755.56003  3757.10762     0.31103     0.19659    -0.61334
  Kinetic 14770.95534 14792.43544 14798.73952    -1.76579     2.19165    -2.98939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43568     0.67464    -0.11043    -0.17846    -0.22486    -0.60499
  in kB       0.30274     0.46879    -0.07674    -0.12401    -0.15625    -0.42039
  external pressure =        0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292211  0.127642654  0.076102854     0.071798753  0.041938852 -0.000030030
    -6.812926500 11.663543582 -0.133110273    -0.000789963  0.085284448  0.000757524
     0.079157138 -0.125351624 14.195023305    -0.000392338  0.000574890  0.070454489

  length of vectors
    13.854089266 13.508217304 14.195797460     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.649E+00 -.560E+01 -.161E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.930E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.930E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.609E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.140E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.150E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.403E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.425E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.388E-01 -.517E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.644E+00 0.537E+01
   -.624E+02 0.349E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.559E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.718E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.575E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.181E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.382E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.442E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.496E+01 0.188E+02   0.163E-12 0.568E-12 0.981E-12   0.223E+02 0.492E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.098975     -0.086323      0.119518
     -1.28886      2.57441     12.54471        -0.101633     -0.150064      0.001826
     12.25067      2.85336      1.48491         0.002041     -0.057268     -0.131033
      3.12144      7.68363      7.84889        -0.107354      0.092559      0.016884
      3.99572      3.85149      6.25063         0.047222      0.076571     -0.202009
     -1.24478     10.37190     10.94547         0.088619      0.010938     -0.019906
      5.16345      9.16663      1.39921        -0.008334      0.069093     -0.120586
      8.33440      1.38967      3.09317         0.133198     -0.021911      0.027075
      8.66708      8.85862     12.81572        -0.177011      0.016158     -0.096412
     -3.71310     11.34813     12.81705        -0.063478     -0.002949      0.008301
      5.59344      8.80161     12.57429         0.133470      0.022477     -0.139058
      8.34457      9.14701      1.54256        -0.014706      0.017806      0.020223
      1.50739      2.73613      1.63553        -0.135461     -0.067021     -0.008714
     -1.39582      5.13330      7.70486        -0.025033      0.004051     -0.007566
      9.80812      4.08825      3.23782        -0.017076     -0.012558      0.023213
      5.37839      1.28481      3.04447        -0.083734     -0.071274      0.042678
      1.73824      5.04624     10.99487         0.006369     -0.018038     -0.018085
      8.64768      1.14409      6.11324         0.013515      0.002749      0.011465
     -1.38641     10.47993      7.88689         0.022361      0.023377      0.025131
      5.34875      6.77811      3.22972        -0.026528      0.093583     -0.025167
      1.77861     10.45691     10.94852         0.058430      0.032140      0.016174
     -2.73705      7.74830     10.84747         0.048593      0.004915     -0.042751
      8.57101      6.44870      6.42796         0.034456     -0.002242      0.009090
     -1.33920      5.04642     10.92519        -0.154178     -0.013540      0.102974
      5.59301      1.33851      6.28551         0.232596     -0.240486      0.324767
      5.52033      6.59590      6.41177         0.178708      0.134609      0.098924
     -2.94684      7.73284      7.71255        -0.146094     -0.109362      0.010467
      3.81470      3.96560      3.15031        -0.127777     -0.269910     -0.115627
      3.20809      7.73133     11.01203         0.087248      0.547133      0.104768
     10.18225      3.90270      6.33605        -0.020754      0.079960     -0.006777
      2.98024      0.03344      1.82286         0.058063      0.167639     -0.133809
      1.67891      5.04306      7.73575        -0.120719      0.315519      0.091070
      1.73359     10.30621      7.73164         0.325808     -0.026424      0.112575
      1.79639      2.48254     12.64471        -0.171195      0.268537      0.345643
      8.34967      6.65602      3.21825         0.116848      0.041027      0.104962
     11.03054      0.00075     12.51687         0.093221     -0.023302      0.048650
     10.72391      0.27909      1.32613         0.251241     -0.099370     -0.199059
     11.96291      1.17133      1.42992        -0.025192      0.001652     -0.005419
     -1.33679      8.75153     10.76941        -0.024476     -0.021974     -0.019971
      0.07965      5.25105     11.45137         0.050588      0.008020      0.030365
     -1.91346      6.69916      7.19198         0.027118      0.003376     -0.015907
      2.24675      6.43011      7.27864        -0.104710     -0.235314      0.000180
      7.03122      1.56149      6.73135        -0.185088      0.007876     -0.033182
      5.20034     10.55273     12.25538        -0.010253      0.002692     -0.020611
      6.67029      9.62143      1.59709         0.002827      0.002925      0.014450
     -5.10092     10.35362     12.85644         0.040747      0.026526      0.021230
      8.50036      2.96827      3.25480         0.008377      0.031111      0.000773
      4.91873      5.15774      6.52887        -0.065539     -0.111618     -0.026095
      4.73526      2.88707      2.61458        -0.115260      0.204582      0.046642
      2.33867      8.87471     11.49242         0.173490     -0.281234     -0.063665
      0.28513     10.06142      7.40157        -0.249581     -0.033027     -0.045107
      9.16973      4.89101      6.95214         0.024315     -0.028206      0.002658
      0.27269      2.26642     12.26364         0.074427     -0.011677     -0.043723
      2.03533      1.19461      2.19360         0.025635     -0.043967      0.010754
      6.93629      6.34880      2.69714        -0.057961     -0.029264     -0.037898
     11.08567      3.51166      2.27401        -0.051385      0.026765      0.022397
     -2.33711     10.91066     11.95969        -0.011061      0.010481      0.000044
     -1.83728      3.65901     11.47470         0.007361      0.124638     -0.091759
     11.50910      3.99303      7.09918         0.032297      0.013600      0.019418
      4.64133      7.50029      7.33026         0.187132     -0.095716     -0.093816
      4.97328      0.10005      6.88280         0.044306      0.150102     -0.083378
      4.66215      7.92092     11.33391        -0.161932     -0.063730     -0.059343
      4.64319      8.13931      2.50767         0.000740     -0.094203      0.052749
      4.18959      0.07545      2.76412         0.055829      0.027931      0.033191
     -4.24869      7.58811      6.90579         0.074043      0.034839      0.031751
      2.30689      3.62983     11.77734         0.018449      0.033310     -0.038740
      2.43430      3.92867      2.53140         0.234951      0.083500      0.107346
      3.02109     11.60141     11.48592        -0.124397     -0.015713     -0.087069
      8.72791      8.08477      2.91409        -0.024577     -0.039163      0.001634
      2.34970     11.46311      6.98485        -0.017969     -0.020045      0.014802
      2.57428      3.98687      7.04629         0.057263     -0.126795     -0.021017
     -4.08527      8.18804     11.72326         0.027190      0.004066      0.009625
      9.51205      0.86405      1.97759        -0.267495      0.133088      0.160609
     -0.15294      2.93316      1.97274         0.102900      0.010803      0.038548
      0.23299     10.79591     11.46982        -0.082654      0.007683      0.012223
     -2.26990      6.10698     11.40998         0.048948     -0.049171     -0.014452
      0.28995      4.90847      7.19306         0.088083     -0.036610     -0.009743
      2.52198      9.02334      7.21108        -0.031320      0.050323      0.029443
      4.75198      2.56816      6.85952        -0.035591      0.038741      0.069340
      7.19922      8.46322     12.25468         0.008687      0.025542      0.027952
      4.19922     10.56032      1.70550         0.000549     -0.011824      0.018410
      2.53580      1.24999     12.28471         0.142289     -0.255164     -0.074721
      9.33318      5.65514      2.63159        -0.025166      0.017730     -0.011930
      6.89566      6.59934      7.01781        -0.252087     -0.003496     -0.054771
      6.94054      0.98540      2.44177        -0.005683     -0.021235     -0.038310
     -2.39460      9.12373      7.46578         0.036877      0.091259     -0.008573
      2.68328      6.40041     11.49542        -0.090839     -0.217464      0.073450
      4.38575      5.34543      3.03915         0.020394      0.057015      0.029297
     11.73707      1.34295     12.25519         0.060330      0.112105      0.013074
     -4.54442     10.39825      1.91338        -0.056087     -0.122057      0.002384
      9.67125      2.48249      6.50292        -0.011048     -0.041694     -0.001063
     -1.59945      3.03178     14.02349         0.018124      0.019095      0.069521
     -1.45076     11.04444      9.47133         0.008875      0.013091     -0.023853
     -1.31141      4.90096      9.41664         0.021249      0.007786     -0.093549
      3.08245      7.67608      9.43542        -0.021491     -0.030416      0.005889
      5.45662      1.41502      4.80019        -0.031942      0.032734     -0.293076
      4.85874      8.58588     14.10881        -0.022178      0.010425      0.179279
      3.48383      0.24664      0.39991        -0.020670      0.002574      0.123837
     10.42967      4.26600      4.88169         0.002983      0.004740     -0.001518
      5.39057      7.06609      4.99810         0.005593      0.000567      0.073585
     -3.23866      7.43133      9.16654         0.003647      0.005848     -0.018586
      1.79138      4.90458      9.22930        -0.000319      0.001482     -0.010322
      3.60878      3.68899      4.70528        -0.002866     -0.019191      0.125674
     10.41393      0.08395     13.98289        -0.009889     -0.023576      0.078619
      8.79601      8.36392      0.09986         0.007880     -0.043437      0.060848
      8.64849      0.64345      4.47979        -0.010142      0.003668     -0.046871
      2.02480     10.40802      9.21030        -0.033961     -0.003706     -0.128557
      1.85934      2.87611     14.11379        -0.014162     -0.059902     -0.285076
      8.32083      6.45821      4.74300        -0.019438     -0.002505     -0.110144
 -----------------------------------------------------------------------------------
    total drift:                                0.482737     -0.039338     -0.415954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95479770 eV

  energy  without entropy=    -1004.95479770  energy(sigma->0) =    -1004.95479770
 
 d Force = 0.1949537E-06[ 0.195E-06, 0.195E-06]  d Energy = 0.2485581E-04-0.247E-04
 d Force =-0.6473291E-04[-0.647E-04,-0.647E-04]  d Ewald  =-0.6508483E-04 0.352E-06


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


    POTLOK:  cpu time      2.3152: real time      2.3227


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


 stress matrix after NEB project (eV)
      0.43568     -0.17993     -0.60499
     -0.17846      0.67464     -0.22547
     -0.60503     -0.22486     -0.11043
  FORCES: max atom, RMS     0.563865    0.171377
  FORCE total and by dimension    1.789226    0.547133
  Stress total and by dimension    1.246933    0.674640


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


    WAVPRE:  cpu time      0.0200: real time      0.0202
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1857: real time      0.1862
    POTLOK:  cpu time      2.3200: real time      2.3255
    EDDIAG:  cpu time      0.5315: real time      0.5328
     LOOP+:  cpu time     92.6491: real time     92.8792


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      1.7777: real time      1.7819
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7854: real time      1.7896

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.9319643E-05  (-0.8207618E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351648 magnetization       0.0691280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63912.00303896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55775213
  PAW double counting   =     84605.19007046   -92038.47830661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.39304986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95480635 eV

  energy without entropy =    -1004.95480635  energy(sigma->0) =    -1004.95480635


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




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


    TRIAL :  cpu time      1.5999: real time      1.6037
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6009: real time      1.6050

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.3098103E-06  (-0.3109625E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351648 magnetization       0.0691280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63912.00303896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55775213
  PAW double counting   =     84605.19007046   -92038.47830661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.39305017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95480666 eV

  energy without entropy =    -1004.95480666  energy(sigma->0) =    -1004.95480666


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




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


    TRIAL :  cpu time      1.6763: real time      1.6802
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6817

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.7302151E-07  (-0.7306737E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351648 magnetization       0.0691280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63912.00303896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55775213
  PAW double counting   =     84605.19007046   -92038.47830661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.39305024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95480674 eV

  energy without entropy =    -1004.95480674  energy(sigma->0) =    -1004.95480674


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




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


    TRIAL :  cpu time      1.6535: real time      1.6574
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6544: real time      1.6588

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.4874892E-07  (-0.4877353E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351648 magnetization       0.0691280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63912.00303896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55775213
  PAW double counting   =     84605.19007046   -92038.47830661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.39305029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95480679 eV

  energy without entropy =    -1004.95480679  energy(sigma->0) =    -1004.95480679


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5765: real time      1.5802
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      1.7192: real time      1.7235

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3594323E-07  (-0.3511566E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2344059 magnetization       0.0691861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63912.00303896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55775213
  PAW double counting   =     84605.19007046   -92038.47830661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.39305032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95480682 eV

  energy without entropy =    -1004.95480682  energy(sigma->0) =    -1004.95480682


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.7604: real time      1.7646
    TRIAL :  cpu time      1.9800: real time      1.9850
    CORREC:  cpu time      3.2512: real time      3.2592
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.5971: real time      7.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3073810E-04  (-0.6545834E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2350343 magnetization       0.0691671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63911.67420160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54623293
  PAW double counting   =     84604.59451710   -92037.84088131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.75220968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477608 eV

  energy without entropy =    -1004.95477608  energy(sigma->0) =    -1004.95477608


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8906: real time      1.8951
    TRIAL :  cpu time      1.9074: real time      1.9122
    CORREC:  cpu time      3.2128: real time      3.2207
    EDDIAG:  cpu time      0.5200: real time      0.5213
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      8.1393: real time      8.1592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3566049E-05  (-0.5717267E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351989 magnetization       0.0691543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637100
  Ewald energy   TEWEN  =     -5702.87144612
  -Hartree energ DENC   =    -63911.79455021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55092882
  PAW double counting   =     84604.74191211   -92038.04874468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.57609217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95477965 eV

  energy without entropy =    -1004.95477965  energy(sigma->0) =    -1004.95477965


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


  average scaling for gradient   0.8585


 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 -86.5707       2 -54.1857       3 -52.7517       4 -54.9997       5 -55.1815
       6 -50.7714       7 -51.9559       8 -52.2816       9 -50.2516      10-103.9153
      11-104.6858      12-104.0007      13-105.3719      14-106.1460      15-104.7628
      16-105.3557      17-106.4944      18-105.5970      19-105.2612      20-105.5613
      21-105.4188      22-104.1806      23-105.8677      24 -85.3653      25 -85.5141
      26 -86.4593      27 -84.6378      28 -85.5537      29 -85.5783      30 -84.8145
      31 -84.0085      32 -86.7153      33 -85.5113      34 -85.2356      35 -84.2999
      36 -86.0213      37 -86.2029      38-126.3708      39-122.9054      40-125.7000
      41-125.1291      42-127.4813      43-125.5324      44-125.5887      45-123.3565
      46-122.4825      47-123.7746      48-127.4738      49-125.4740      50-125.4783
      51-125.5251      52-125.1277      53-126.3877      54-124.5223      55-124.7689
      56-124.0595      57-122.7193      58-126.3876      59-125.1767      60-127.2877
      61-125.3991      62-125.3146      63-123.7874      64-124.4522      65-124.9900
      66-125.5758      67-125.4271      68-125.7726      69-124.2844      70-125.4789
      71-127.4980      72-122.5413      73-126.3280      74-124.1832      75-123.1239
      76-124.9999      77-126.3868      78-126.7506      79-126.9448      80-122.6258
      81-126.1018      82-124.8736      83-124.5020      84-126.1081      85-123.8496
      86-124.9543      87-125.8577      88-125.6572      89-126.8166      90-124.2049
      91-125.1773      92-125.5997      93-123.0738      94-125.7120      95-127.0039
      96-125.5793      97-123.5967      98-124.1625      99-124.8886     100-126.1373
     101-124.5711     102-126.6739     103-126.8677     104-127.2583     105-122.2997
     106-123.9812     107-125.5907     108-125.3818     109-124.9296
 
 
 
 E-fermi :   0.2393     XC(G=0):  -6.6637     alpha+bet : -6.0992

 Fermi energy:         0.2392582584

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1384      1.00000
      2    -140.9466      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8867      1.00000
     10    -107.3194      1.00000
     11    -106.9723      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3862      1.00000
     15    -106.2398      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0030      1.00000
     22    -104.8253      1.00000
     23    -104.7381      1.00000
     24     -95.3803      1.00000
     25     -95.3570      1.00000
     26     -95.3379      1.00000
     27     -95.1850      1.00000
     28     -95.1710      1.00000
     29     -95.1408      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9300      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3877      1.00000
     48     -69.8161      1.00000
     49     -69.7944      1.00000
     50     -69.7774      1.00000
     51     -67.0777      1.00000
     52     -67.0409      1.00000
     53     -67.0258      1.00000
     54     -66.7306      1.00000
     55     -66.6893      1.00000
     56     -66.6808      1.00000
     57     -66.4479      1.00000
     58     -66.4170      1.00000
     59     -66.3977      1.00000
     60     -66.1769      1.00000
     61     -66.1572      1.00000
     62     -66.1531      1.00000
     63     -66.1208      1.00000
     64     -66.1172      1.00000
     65     -66.0636      1.00000
     66     -65.9999      1.00000
     67     -65.9943      1.00000
     68     -65.9521      1.00000
     69     -65.9441      1.00000
     70     -65.9335      1.00000
     71     -65.9097      1.00000
     72     -65.9096      1.00000
     73     -65.8963      1.00000
     74     -65.8535      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6759      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5133      1.00000
     91     -64.4702      1.00000
     92     -64.4145      1.00000
     93     -26.2289      1.00000
     94     -25.9274      1.00000
     95     -25.8061      1.00000
     96     -25.2496      1.00000
     97     -25.1065      1.00000
     98     -24.9986      1.00000
     99     -24.8965      1.00000
    100     -24.8528      1.00000
    101     -24.8253      1.00000
    102     -24.5768      1.00000
    103     -24.3692      1.00000
    104     -24.1184      1.00000
    105     -23.9010      1.00000
    106     -23.8883      1.00000
    107     -23.7925      1.00000
    108     -23.7047      1.00000
    109     -23.6755      1.00000
    110     -23.4109      1.00000
    111     -23.3540      1.00000
    112     -23.2502      1.00000
    113     -23.1991      1.00000
    114     -23.1666      1.00000
    115     -23.1165      1.00000
    116     -23.0903      1.00000
    117     -23.0532      1.00000
    118     -22.9596      1.00000
    119     -22.9219      1.00000
    120     -22.8531      1.00000
    121     -22.8217      1.00000
    122     -22.5947      1.00000
    123     -22.4439      1.00000
    124     -22.4103      1.00000
    125     -22.3150      1.00000
    126     -22.2903      1.00000
    127     -22.2711      1.00000
    128     -22.2634      1.00000
    129     -22.2342      1.00000
    130     -22.1714      1.00000
    131     -22.0852      1.00000
    132     -22.0334      1.00000
    133     -22.0217      1.00000
    134     -22.0120      1.00000
    135     -21.9357      1.00000
    136     -21.7813      1.00000
    137     -21.7656      1.00000
    138     -21.7532      1.00000
    139     -21.5855      1.00000
    140     -21.5532      1.00000
    141     -21.4925      1.00000
    142     -21.3584      1.00000
    143     -21.2588      1.00000
    144     -21.2294      1.00000
    145     -21.1335      1.00000
    146     -21.0691      1.00000
    147     -20.9934      1.00000
    148     -20.9204      1.00000
    149     -20.8462      1.00000
    150     -20.8022      1.00000
    151     -20.6841      1.00000
    152     -20.3755      1.00000
    153     -20.3187      1.00000
    154     -20.1214      1.00000
    155     -19.9467      1.00000
    156     -19.9348      1.00000
    157     -19.8341      1.00000
    158     -19.5749      1.00000
    159     -19.2405      1.00000
    160     -19.0795      1.00000
    161     -18.9420      1.00000
    162     -18.7335      1.00000
    163     -18.6335      1.00000
    164     -18.4815      1.00000
    165     -14.7921      1.00000
    166     -14.4047      1.00000
    167     -13.8527      1.00000
    168     -13.6140      1.00000
    169     -13.3355      1.00000
    170     -12.7832      1.00000
    171     -12.5670      1.00000
    172     -12.5100      1.00000
    173     -12.3131      1.00000
    174     -12.1410      1.00000
    175     -11.9084      1.00000
    176     -11.6543      1.00000
    177     -11.5163      1.00000
    178     -11.4615      1.00000
    179     -11.2505      1.00000
    180     -11.1836      1.00000
    181     -11.1315      1.00000
    182     -10.9366      1.00000
    183     -10.7730      1.00000
    184     -10.6848      1.00000
    185     -10.5793      1.00000
    186     -10.5235      1.00000
    187     -10.3244      1.00000
    188     -10.2615      1.00000
    189     -10.1672      1.00000
    190     -10.0699      1.00000
    191      -9.9504      1.00000
    192      -9.8717      1.00000
    193      -9.8209      1.00000
    194      -9.7388      1.00000
    195      -9.7055      1.00000
    196      -9.6338      1.00000
    197      -9.6001      1.00000
    198      -9.5149      1.00000
    199      -9.4080      1.00000
    200      -9.3282      1.00000
    201      -9.1504      1.00000
    202      -9.0924      1.00000
    203      -9.0140      1.00000
    204      -8.9460      1.00000
    205      -8.8747      1.00000
    206      -8.8532      1.00000
    207      -8.8389      1.00000
    208      -8.7717      1.00000
    209      -8.7350      1.00000
    210      -8.6451      1.00000
    211      -8.5866      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3159      1.00000
    216      -8.2575      1.00000
    217      -8.1181      1.00000
    218      -8.0752      1.00000
    219      -8.0509      1.00000
    220      -8.0261      1.00000
    221      -7.9336      1.00000
    222      -7.9213      1.00000
    223      -7.7779      1.00000
    224      -7.7380      1.00000
    225      -7.6783      1.00000
    226      -7.6057      1.00000
    227      -7.5660      1.00000
    228      -7.5416      1.00000
    229      -7.4560      1.00000
    230      -7.3882      1.00000
    231      -7.3350      1.00000
    232      -7.2729      1.00000
    233      -7.2678      1.00000
    234      -7.2353      1.00000
    235      -7.1175      1.00000
    236      -7.0708      1.00000
    237      -7.0403      1.00000
    238      -7.0033      1.00000
    239      -6.9729      1.00000
    240      -6.9339      1.00000
    241      -6.8367      1.00000
    242      -6.8125      1.00000
    243      -6.7446      1.00000
    244      -6.7227      1.00000
    245      -6.6783      1.00000
    246      -6.6337      1.00000
    247      -6.5489      1.00000
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    249      -6.4677      1.00000
    250      -6.4144      1.00000
    251      -6.3570      1.00000
    252      -6.3455      1.00000
    253      -6.2665      1.00000
    254      -6.2562      1.00000
    255      -6.2332      1.00000
    256      -6.1964      1.00000
    257      -6.1767      1.00000
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    259      -6.1181      1.00000
    260      -6.0985      1.00000
    261      -6.0589      1.00000
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    263      -5.9983      1.00000
    264      -5.9685      1.00000
    265      -5.9214      1.00000
    266      -5.8825      1.00000
    267      -5.8671      1.00000
    268      -5.8275      1.00000
    269      -5.8015      1.00000
    270      -5.7836      1.00000
    271      -5.7343      1.00000
    272      -5.6903      1.00000
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    274      -5.6607      1.00000
    275      -5.5930      1.00000
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    280      -5.4829      1.00000
    281      -5.4703      1.00000
    282      -5.4423      1.00000
    283      -5.4191      1.00000
    284      -5.4033      1.00000
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    286      -5.3264      1.00000
    287      -5.2923      1.00000
    288      -5.2587      1.00000
    289      -5.2139      1.00000
    290      -5.2072      1.00000
    291      -5.1789      1.00000
    292      -5.1723      1.00000
    293      -5.1254      1.00000
    294      -5.0880      1.00000
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    296      -5.0447      1.00000
    297      -4.9896      1.00000
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    300      -4.9282      1.00000
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    302      -4.8986      1.00000
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    304      -4.8691      1.00000
    305      -4.8032      1.00000
    306      -4.7501      1.00000
    307      -4.7211      1.00000
    308      -4.7044      1.00000
    309      -4.6146      1.00000
    310      -4.6009      1.00000
    311      -4.5824      1.00000
    312      -4.5548      1.00000
    313      -4.5383      1.00000
    314      -4.5096      1.00000
    315      -4.4597      1.00000
    316      -4.4392      1.00000
    317      -4.4058      1.00000
    318      -4.3923      1.00000
    319      -4.3761      1.00000
    320      -4.3501      1.00000
    321      -4.2936      1.00000
    322      -4.2776      1.00000
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    324      -4.2055      1.00000
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    326      -4.1803      1.00000
    327      -4.1564      1.00000
    328      -4.1445      1.00000
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    330      -4.0807      1.00000
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    333      -3.9277      1.00000
    334      -3.9029      1.00000
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    345      -3.5483      1.00000
    346      -3.5289      1.00000
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    368      -2.5681      1.00000
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    370      -2.5001      1.00000
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    372      -2.3022      1.00000
    373      -2.2678      1.00000
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    375      -1.8280      1.00000
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    380      -1.1211      1.00000
    381      -0.4226      1.00000
    382      -0.3823      1.00000
    383      -0.3698      1.00000
    384      -0.3352      1.00000
    385      -0.3171      1.00000
    386       1.1902      0.00000
    387       3.3552      0.00000
    388       3.9970      0.00000
    389       4.0912      0.00000
    390       4.3961      0.00000
    391       4.4240      0.00000
    392       4.7671      0.00000
    393       4.8484      0.00000
    394       4.9459      0.00000
    395       5.0185      0.00000
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    397       5.1611      0.00000
    398       5.2583      0.00000
    399       5.2869      0.00000
    400       5.4415      0.00000
    401       5.5071      0.00000
    402       5.5423      0.00000
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    408       5.8584      0.00000
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    411       6.0285      0.00000
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    413       6.0890      0.00000
    414       6.1286      0.00000
    415       6.2208      0.00000
    416       6.2549      0.00000
    417       6.3294      0.00000
    418       6.3906      0.00000
    419       6.4341      0.00000
    420       6.4448      0.00000
    421       6.5041      0.00000
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    423       6.5811      0.00000
    424       6.6021      0.00000
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    426       6.7142      0.00000
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    450       7.4863      0.00000
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    520       9.7048      0.00000
 Fermi energy:         0.2392582584

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1383      1.00000
      2    -140.9466      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7054      1.00000
      8    -136.1830      1.00000
      9    -113.8072      1.00000
     10    -107.3195      1.00000
     11    -106.9723      1.00000
     12    -106.6926      1.00000
     13    -106.4202      1.00000
     14    -106.3862      1.00000
     15    -106.2398      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0030      1.00000
     22    -104.8253      1.00000
     23    -104.7381      1.00000
     24     -95.3801      1.00000
     25     -95.3570      1.00000
     26     -95.3377      1.00000
     27     -95.1850      1.00000
     28     -95.1710      1.00000
     29     -95.1408      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9300      1.00000
     43     -90.9194      1.00000
     44     -90.9118      1.00000
     45     -90.4029      1.00000
     46     -90.3974      1.00000
     47     -90.3877      1.00000
     48     -69.7796      1.00000
     49     -69.7267      1.00000
     50     -69.7114      1.00000
     51     -67.0777      1.00000
     52     -67.0411      1.00000
     53     -67.0258      1.00000
     54     -66.7307      1.00000
     55     -66.6893      1.00000
     56     -66.6808      1.00000
     57     -66.4479      1.00000
     58     -66.4170      1.00000
     59     -66.3976      1.00000
     60     -66.1769      1.00000
     61     -66.1572      1.00000
     62     -66.1531      1.00000
     63     -66.1208      1.00000
     64     -66.1172      1.00000
     65     -66.0636      1.00000
     66     -66.0000      1.00000
     67     -65.9944      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9336      1.00000
     71     -65.9098      1.00000
     72     -65.9097      1.00000
     73     -65.8964      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2903      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7758      1.00000
     85     -64.7421      1.00000
     86     -64.6759      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5133      1.00000
     91     -64.4702      1.00000
     92     -64.4145      1.00000
     93     -26.2363      1.00000
     94     -25.9274      1.00000
     95     -25.8129      1.00000
     96     -25.2548      1.00000
     97     -25.1131      1.00000
     98     -24.9989      1.00000
     99     -24.8979      1.00000
    100     -24.8572      1.00000
    101     -24.8255      1.00000
    102     -24.5789      1.00000
    103     -24.3767      1.00000
    104     -24.1185      1.00000
    105     -23.9114      1.00000
    106     -23.8886      1.00000
    107     -23.8007      1.00000
    108     -23.7053      1.00000
    109     -23.6766      1.00000
    110     -23.4114      1.00000
    111     -23.3604      1.00000
    112     -23.2503      1.00000
    113     -23.2082      1.00000
    114     -23.1688      1.00000
    115     -23.1266      1.00000
    116     -23.0916      1.00000
    117     -23.0534      1.00000
    118     -22.9634      1.00000
    119     -22.9257      1.00000
    120     -22.8547      1.00000
    121     -22.8223      1.00000
    122     -22.5964      1.00000
    123     -22.4440      1.00000
    124     -22.4129      1.00000
    125     -22.3162      1.00000
    126     -22.2905      1.00000
    127     -22.2721      1.00000
    128     -22.2636      1.00000
    129     -22.2350      1.00000
    130     -22.1719      1.00000
    131     -22.0872      1.00000
    132     -22.0337      1.00000
    133     -22.0226      1.00000
    134     -22.0144      1.00000
    135     -21.9364      1.00000
    136     -21.7822      1.00000
    137     -21.7657      1.00000
    138     -21.7533      1.00000
    139     -21.5855      1.00000
    140     -21.5533      1.00000
    141     -21.4926      1.00000
    142     -21.3584      1.00000
    143     -21.2588      1.00000
    144     -21.2294      1.00000
    145     -21.1335      1.00000
    146     -21.0692      1.00000
    147     -20.9935      1.00000
    148     -20.9205      1.00000
    149     -20.8462      1.00000
    150     -20.8022      1.00000
    151     -20.6841      1.00000
    152     -20.3755      1.00000
    153     -20.3191      1.00000
    154     -20.1215      1.00000
    155     -19.9467      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5749      1.00000
    159     -19.2409      1.00000
    160     -19.0801      1.00000
    161     -18.9421      1.00000
    162     -18.7335      1.00000
    163     -18.6335      1.00000
    164     -18.4815      1.00000
    165     -14.7976      1.00000
    166     -14.4048      1.00000
    167     -13.8567      1.00000
    168     -13.6202      1.00000
    169     -13.3361      1.00000
    170     -12.7859      1.00000
    171     -12.5718      1.00000
    172     -12.5164      1.00000
    173     -12.3138      1.00000
    174     -12.1427      1.00000
    175     -11.9132      1.00000
    176     -11.6556      1.00000
    177     -11.5175      1.00000
    178     -11.4663      1.00000
    179     -11.2552      1.00000
    180     -11.1839      1.00000
    181     -11.1317      1.00000
    182     -10.9382      1.00000
    183     -10.7753      1.00000
    184     -10.6860      1.00000
    185     -10.5800      1.00000
    186     -10.5272      1.00000
    187     -10.3265      1.00000
    188     -10.2643      1.00000
    189     -10.1717      1.00000
    190     -10.0719      1.00000
    191      -9.9525      1.00000
    192      -9.8732      1.00000
    193      -9.8234      1.00000
    194      -9.7401      1.00000
    195      -9.7062      1.00000
    196      -9.6344      1.00000
    197      -9.6010      1.00000
    198      -9.5180      1.00000
    199      -9.4095      1.00000
    200      -9.3307      1.00000
    201      -9.1510      1.00000
    202      -9.0936      1.00000
    203      -9.0151      1.00000
    204      -8.9483      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8404      1.00000
    208      -8.7727      1.00000
    209      -8.7360      1.00000
    210      -8.6508      1.00000
    211      -8.5905      1.00000
    212      -8.4939      1.00000
    213      -8.4238      1.00000
    214      -8.3756      1.00000
    215      -8.3166      1.00000
    216      -8.2581      1.00000
    217      -8.1192      1.00000
    218      -8.0773      1.00000
    219      -8.0536      1.00000
    220      -8.0277      1.00000
    221      -7.9346      1.00000
    222      -7.9220      1.00000
    223      -7.7936      1.00000
    224      -7.7423      1.00000
    225      -7.6787      1.00000
    226      -7.6170      1.00000
    227      -7.5755      1.00000
    228      -7.5440      1.00000
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    230      -7.3901      1.00000
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    232      -7.2920      1.00000
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    235      -7.1235      1.00000
    236      -7.0720      1.00000
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    239      -6.9745      1.00000
    240      -6.9380      1.00000
    241      -6.8373      1.00000
    242      -6.8190      1.00000
    243      -6.7472      1.00000
    244      -6.7232      1.00000
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    246      -6.6343      1.00000
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    248      -6.4951      1.00000
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    250      -6.4168      1.00000
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    253      -6.2701      1.00000
    254      -6.2584      1.00000
    255      -6.2338      1.00000
    256      -6.1977      1.00000
    257      -6.1801      1.00000
    258      -6.1619      1.00000
    259      -6.1198      1.00000
    260      -6.1024      1.00000
    261      -6.0606      1.00000
    262      -6.0553      1.00000
    263      -5.9995      1.00000
    264      -5.9701      1.00000
    265      -5.9228      1.00000
    266      -5.8850      1.00000
    267      -5.8689      1.00000
    268      -5.8305      1.00000
    269      -5.8025      1.00000
    270      -5.7876      1.00000
    271      -5.7385      1.00000
    272      -5.6926      1.00000
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    274      -5.6624      1.00000
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    290      -5.2102      1.00000
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    300      -4.9297      1.00000
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    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5424      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8754      0.00000
    498       8.9331      0.00000
    499       8.9584      0.00000
    500       8.9827      0.00000
    501       9.0298      0.00000
    502       9.0650      0.00000
    503       9.0717      0.00000
    504       9.1089      0.00000
    505       9.1502      0.00000
    506       9.1806      0.00000
    507       9.2360      0.00000
    508       9.2669      0.00000
    509       9.2887      0.00000
    510       9.3117      0.00000
    511       9.3343      0.00000
    512       9.3999      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5093      0.00000
    516       9.5239      0.00000
    517       9.5555      0.00000
    518       9.6092      0.00000
    519       9.6419      0.00000
    520       9.6936      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.008 -16.342   0.016   0.036   0.019   0.014   0.031
 16.008   3.759  -6.468  -0.004  -0.004  -0.002  -0.004  -0.003
-16.342  -6.468  15.988  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.169   0.004   0.007 -63.803   0.005
  0.036  -0.004   0.004   0.004 -73.188  -0.006   0.005 -63.818
  0.019  -0.002   0.005   0.007  -0.006 -73.173   0.007  -0.006
  0.014  -0.004  -0.005 -63.803   0.005   0.007 -55.684   0.006
  0.031  -0.003   0.004   0.005 -63.818  -0.006   0.006 -55.697
  0.016  -0.001   0.004   0.007  -0.006 -63.807   0.007  -0.005
  0.015   0.003   0.001   8.617  -0.022  -0.008   5.057  -0.023
  0.013  -0.006   0.016  -0.022   8.603   0.005  -0.023   5.044
  0.004  -0.005   0.009  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.016   0.026   0.017   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.030
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.002   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.002
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.012   0.001
 pseudopotential strength for first ion, spin component:           2
-80.074  16.005 -16.304   0.021   0.038   0.019   0.019   0.032
 16.005   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.461   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.122   0.027   0.021 -63.757   0.023
  0.038  -0.005   0.007   0.027 -73.131  -0.016   0.023 -63.766
  0.019  -0.002   0.003   0.021  -0.016 -73.124   0.017  -0.013
  0.019  -0.006   0.000 -63.757   0.023   0.017 -55.646   0.019
  0.032  -0.004   0.006   0.023 -63.766  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.759   0.014  -0.011
  0.031   0.006  -0.041   8.713   0.017   0.013   5.126   0.013
  0.017  -0.004   0.011   0.017   8.720  -0.008   0.013   5.133
  0.002  -0.005   0.018   0.013  -0.008   8.721   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.022  -0.000   0.024   0.018
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.025   0.007  -0.013  -0.021  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.003   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.003   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.040   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.040   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.008  -0.028  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.013  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.013   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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      0.0092: real time      0.0092
    FORNL :  cpu time      0.2720: real time      0.2726
    STRESS:  cpu time      3.0384: real time      3.0456
    FORCOR:  cpu time      0.4919: real time      0.4930
    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   992.76637   992.76637   992.76637
  Ewald     185.40238 -2478.61065 -3410.00676 -1637.63935  -380.14599 -2989.29179
  Hartree 23054.63655 20886.22320 19970.97447 -1553.75090  -339.88073 -2882.69092
  E(xc)   -4580.21094 -4580.16123 -4579.10403     0.02626     0.22331    -0.26367
  Local  -38619.16490-33792.56281-31943.21488  3192.63367   719.48109  5872.54238
  n-local   440.89700   425.12463   412.73001     0.00479    -2.28896     2.70129
  augment  3755.28604  3755.59512  3757.14277     0.31101     0.19662    -0.61361
  Kinetic 14770.91688 14792.39659 14798.70287    -1.76690     2.19167    -2.98951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52938     0.77121    -0.00917    -0.18144    -0.22298    -0.60583
  in kB       0.36785     0.53589    -0.00637    -0.12608    -0.15494    -0.42098
  external pressure =        0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292214  0.127642653  0.076102852     0.071798753  0.041938852 -0.000030030
    -6.812926502 11.663543584 -0.133110272    -0.000789963  0.085284448  0.000757524
     0.079157136 -0.125351624 14.195023308    -0.000392338  0.000574889  0.070454489

  length of vectors
    13.854089268 13.508217307 14.195797462     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.658E+00 -.561E+01 -.160E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.930E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.930E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.309E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.609E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.140E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.643E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.150E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.425E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.389E-01 -.515E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.644E+00 0.537E+01
   -.624E+02 0.349E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.176E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.559E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.718E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.575E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.180E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.382E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.345E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.443E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.495E+01 0.188E+02   0.604E-12 0.369E-12 -.341E-12   0.223E+02 0.491E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.084626     -0.068871      0.106823
     -1.28886      2.57441     12.54471        -0.099792     -0.150077      0.001861
     12.25067      2.85336      1.48491         0.002809     -0.057024     -0.130087
      3.12144      7.68363      7.84889        -0.106175      0.090660      0.018707
      3.99572      3.85149      6.25063         0.045239      0.078290     -0.200384
     -1.24478     10.37190     10.94547         0.089100      0.008965     -0.019904
      5.16345      9.16663      1.39921        -0.007723      0.069223     -0.119454
      8.33440      1.38967      3.09317         0.133660     -0.021552      0.027967
      8.66708      8.85862     12.81572        -0.177495      0.017093     -0.096189
     -3.71310     11.34813     12.81705        -0.064096     -0.003488      0.008721
      5.59344      8.80161     12.57429         0.133753      0.022783     -0.139028
      8.34457      9.14701      1.54256        -0.014827      0.018009      0.020813
      1.50739      2.73613      1.63553        -0.135806     -0.066971     -0.007887
     -1.39582      5.13330      7.70486        -0.024298      0.003687     -0.007433
      9.80812      4.08825      3.23782        -0.017044     -0.012931      0.023742
      5.37839      1.28481      3.04447        -0.083686     -0.071634      0.043775
      1.73824      5.04624     10.99487         0.006341     -0.017331     -0.018676
      8.64768      1.14409      6.11324         0.014070      0.002303      0.010662
     -1.38641     10.47993      7.88689         0.022830      0.022012      0.024470
      5.34875      6.77811      3.22972        -0.026830      0.093340     -0.024316
      1.77861     10.45691     10.94852         0.058704      0.031973      0.016118
     -2.73705      7.74830     10.84747         0.049319      0.005158     -0.042804
      8.57101      6.44870      6.42796         0.034626     -0.001770      0.008585
     -1.33920      5.04642     10.92519        -0.153095     -0.013620      0.102710
      5.59301      1.33851      6.28551         0.231671     -0.240365      0.323368
      5.52033      6.59590      6.41177         0.177627      0.133757      0.098694
     -2.94684      7.73284      7.71255        -0.145589     -0.109022      0.010277
      3.81470      3.96560      3.15031        -0.127839     -0.269185     -0.114904
      3.20809      7.73133     11.01203         0.087159      0.545759      0.104271
     10.18225      3.90270      6.33605        -0.019697      0.079662     -0.007143
      2.98024      0.03344      1.82286         0.058062      0.167354     -0.133172
      1.67891      5.04306      7.73575        -0.119305      0.314152      0.091545
      1.73359     10.30621      7.73164         0.325316     -0.026889      0.112501
      1.79639      2.48254     12.64471        -0.171795      0.268760      0.345357
      8.34967      6.65602      3.21825         0.116731      0.041202      0.105248
     11.03054      0.00075     12.51687         0.093758     -0.023713      0.048161
     10.72391      0.27909      1.32613         0.251464     -0.099491     -0.198019
     11.96291      1.17133      1.42992        -0.024711      0.001652     -0.004742
     -1.33679      8.75153     10.76941        -0.023925     -0.022446     -0.020117
      0.07965      5.25105     11.45137         0.051361      0.008025      0.029973
     -1.91346      6.69916      7.19198         0.027882      0.003302     -0.015925
      2.24675      6.43011      7.27864        -0.103752     -0.237465      0.001350
      7.03122      1.56149      6.73135        -0.185196      0.007214     -0.034876
      5.20034     10.55273     12.25538        -0.009635      0.002368     -0.020690
      6.67029      9.62143      1.59709         0.003057      0.002975      0.015038
     -5.10092     10.35362     12.85644         0.040414      0.026381      0.021542
      8.50036      2.96827      3.25480         0.008395      0.031060      0.001139
      4.91873      5.15774      6.52887        -0.067160     -0.110712     -0.025909
      4.73526      2.88707      2.61458        -0.115442      0.204959      0.047711
      2.33867      8.87471     11.49242         0.174013     -0.282542     -0.064186
      0.28513     10.06142      7.40157        -0.249938     -0.034115     -0.045605
      9.16973      4.89101      6.95214         0.025052     -0.028068      0.001992
      0.27269      2.26642     12.26364         0.074499     -0.011377     -0.043764
      2.03533      1.19461      2.19360         0.025491     -0.044081      0.011427
      6.93629      6.34880      2.69714        -0.058360     -0.029190     -0.037232
     11.08567      3.51166      2.27401        -0.051038      0.026771      0.023036
     -2.33711     10.91066     11.95969        -0.011160      0.009684      0.000558
     -1.83728      3.65901     11.47470         0.008311      0.124755     -0.091817
     11.50910      3.99303      7.09918         0.033423      0.013460      0.019314
      4.64133      7.50029      7.33026         0.186705     -0.097364     -0.093806
      4.97328      0.10005      6.88280         0.044125      0.149450     -0.084642
      4.66215      7.92092     11.33391        -0.162526     -0.063977     -0.059836
      4.64319      8.13931      2.50767         0.000778     -0.094535      0.053579
      4.18959      0.07545      2.76412         0.055802      0.027666      0.034000
     -4.24869      7.58811      6.90579         0.074403      0.035131      0.031543
      2.30689      3.62983     11.77734         0.016701      0.034282     -0.038391
      2.43430      3.92867      2.53140         0.234967      0.083793      0.108271
      3.02109     11.60141     11.48592        -0.123979     -0.015975     -0.087344
      8.72791      8.08477      2.91409        -0.024262     -0.038863      0.002041
      2.34970     11.46311      6.98485        -0.017473     -0.020567      0.014482
      2.57428      3.98687      7.04629         0.057252     -0.125293     -0.021022
     -4.08527      8.18804     11.72326         0.027247      0.004211      0.009831
      9.51205      0.86405      1.97759        -0.267553      0.133096      0.161605
     -0.15294      2.93316      1.97274         0.103010      0.010878      0.039251
      0.23299     10.79591     11.46982        -0.082376      0.006806      0.012492
     -2.26990      6.10698     11.40998         0.049982     -0.049352     -0.014567
      0.28995      4.90847      7.19306         0.089804     -0.036861     -0.009171
      2.52198      9.02334      7.21108        -0.031079      0.049388      0.029830
      4.75198      2.56816      6.85952        -0.037119      0.039030      0.064190
      7.19922      8.46322     12.25468         0.008724      0.025825      0.028124
      4.19922     10.56032      1.70550         0.000852     -0.012231      0.019222
      2.53580      1.24999     12.28471         0.141241     -0.255285     -0.074196
      9.33318      5.65514      2.63159        -0.025060      0.017707     -0.011426
      6.89566      6.59934      7.01781        -0.253797     -0.003395     -0.055442
      6.94054      0.98540      2.44177        -0.005335     -0.021397     -0.037605
     -2.39460      9.12373      7.46578         0.037317      0.091161     -0.008872
      2.68328      6.40041     11.49542        -0.091135     -0.217718      0.072702
      4.38575      5.34543      3.03915         0.020456      0.057531      0.030331
     11.73707      1.34295     12.25519         0.061034      0.112107      0.013050
     -4.54442     10.39825      1.91338        -0.056112     -0.122281      0.002975
      9.67125      2.48249      6.50292        -0.010071     -0.041782     -0.001546
     -1.59945      3.03178     14.02349         0.018643      0.019227      0.069810
     -1.45076     11.04444      9.47133         0.008986      0.011362     -0.024203
     -1.31141      4.90096      9.41664         0.022412      0.007821     -0.093805
      3.08245      7.67608      9.43542        -0.021380     -0.031863      0.005374
      5.45662      1.41502      4.80019        -0.032261      0.032929     -0.292647
      4.85874      8.58588     14.10881        -0.022104      0.010330      0.179672
      3.48383      0.24664      0.39991        -0.020892      0.002173      0.124528
     10.42967      4.26600      4.88169         0.003594      0.004648     -0.001560
      5.39057      7.06609      4.99810         0.005127     -0.000139      0.074189
     -3.23866      7.43133      9.16654         0.004259      0.005990     -0.018876
      1.79138      4.90458      9.22930        -0.000094      0.002558     -0.011908
      3.60878      3.68899      4.70528        -0.002785     -0.018722      0.127237
     10.41393      0.08395     13.98289        -0.009456     -0.023780      0.079029
      8.79601      8.36392      0.09986         0.007909     -0.043242      0.061383
      8.64849      0.64345      4.47979        -0.009969      0.003408     -0.047078
      2.02480     10.40802      9.21030        -0.033548     -0.004678     -0.128742
      1.85934      2.87611     14.11379        -0.014644     -0.059635     -0.285010
      8.32083      6.45821      4.74300        -0.019676     -0.002387     -0.110232
 -----------------------------------------------------------------------------------
    total drift:                                0.470145     -0.034977     -0.432101


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95477965 eV

  energy  without entropy=    -1004.95477965  energy(sigma->0) =    -1004.95477965
 
 d Force = 0.4714669E-07[ 0.473E-07, 0.470E-07]  d Energy =-0.1804763E-04 0.181E-04
 d Force =-0.1563347E-04[-0.156E-04,-0.156E-04]  d Ewald  =-0.1571797E-04 0.845E-07


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


    POTLOK:  cpu time      2.3082: real time      2.3137


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


 stress matrix after NEB project (eV)
      0.52938     -0.18292     -0.60583
     -0.18144      0.77121     -0.22359
     -0.60587     -0.22298     -0.00917
  FORCES: max atom, RMS     0.562425    0.171087
  FORCE total and by dimension    1.786196    0.545759
  Stress total and by dimension    1.332401    0.771207


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1699: real time      0.1703
    POTLOK:  cpu time      2.3400: real time      2.3456
    EDDIAG:  cpu time      0.5797: real time      0.5811
     LOOP+:  cpu time     35.2906: real time     35.3772


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      1.9112: real time      1.9157
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9186: real time      1.9231

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.1101631E-04  (-0.3339601E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351989 magnetization       0.0691543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63911.83422468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55238654
  PAW double counting   =     84604.80443453   -92038.12625631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.52289734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478710 eV

  energy without entropy =    -1004.95478710  energy(sigma->0) =    -1004.95478710


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




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


    TRIAL :  cpu time      1.7709: real time      1.7751
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7719: real time      1.7765

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1066801E-06  (-0.1062279E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351989 magnetization       0.0691543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63911.83422468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55238654
  PAW double counting   =     84604.80443453   -92038.12625631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.52289745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478721 eV

  energy without entropy =    -1004.95478721  energy(sigma->0) =    -1004.95478721


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




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


    TRIAL :  cpu time      1.5972: real time      1.6010
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5983: real time      1.6024

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2546585E-07  (-0.2644439E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351989 magnetization       0.0691543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63911.83422468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55238654
  PAW double counting   =     84604.80443453   -92038.12625631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.52289748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478723 eV

  energy without entropy =    -1004.95478723  energy(sigma->0) =    -1004.95478723


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




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


    TRIAL :  cpu time      1.6942: real time      1.6982
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6955: real time      1.6996

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.1484295E-07  (-0.1536586E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351989 magnetization       0.0691543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63911.83422468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55238654
  PAW double counting   =     84604.80443453   -92038.12625631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.52289749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478725 eV

  energy without entropy =    -1004.95478725  energy(sigma->0) =    -1004.95478725


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7804: real time      1.7862
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      1.9389: real time      1.9452

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1151056E-07  (-0.1079983E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2355490 magnetization       0.0691170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63911.83422468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55238654
  PAW double counting   =     84604.80443453   -92038.12625631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.52289750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478726 eV

  energy without entropy =    -1004.95478726  energy(sigma->0) =    -1004.95478726


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5302: real time      0.5314
    SETDIJ:  cpu time      1.7704: real time      1.7750
    TRIAL :  cpu time      1.9778: real time      1.9836
    CORREC:  cpu time      3.2056: real time      3.2141
    EDDIAG:  cpu time      0.5127: real time      0.5141
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      8.1597: real time      8.1819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1983222E-05  (-0.2236525E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351456 magnetization       0.0691312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637087
  Ewald energy   TEWEN  =     -5702.87144230
  -Hartree energ DENC   =    -63912.00845927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55850581
  PAW double counting   =     84605.15418370   -92038.48294868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.34783700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478527 eV

  energy without entropy =    -1004.95478527  energy(sigma->0) =    -1004.95478527


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


  average scaling for gradient   0.9229


 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 -86.6113       2 -54.1856       3 -52.7517       4 -55.0002       5 -55.1826
       6 -50.7711       7 -51.9560       8 -52.2817       9 -50.2515      10-103.9151
      11-104.6857      12-104.0008      13-105.3719      14-106.1463      15-104.7629
      16-105.3557      17-106.4950      18-105.5969      19-105.2612      20-105.5616
      21-105.4185      22-104.1804      23-105.8675      24 -85.3654      25 -85.5142
      26 -86.4600      27 -84.6378      28 -85.5539      29 -85.5787      30 -84.8145
      31 -84.0085      32 -86.7165      33 -85.5112      34 -85.2356      35 -84.3000
      36 -86.0210      37 -86.2027      38-126.3707      39-122.9056      40-125.7006
      41-125.1292      42-127.4810      43-125.5314      44-125.5889      45-123.3570
      46-122.4828      47-123.7754      48-127.4757      49-125.4734      50-125.4774
      51-125.5262      52-125.1266      53-126.3880      54-124.5223      55-124.7692
      56-124.0596      57-122.7189      58-126.3873      59-125.1774      60-127.2881
      61-125.3991      62-125.3145      63-123.7877      64-124.4525      65-124.9899
      66-125.5761      67-125.4272      68-125.7725      69-124.2847      70-125.4787
      71-127.5013      72-122.5410      73-126.3283      74-124.1837      75-123.1236
      76-124.9992      77-126.3875      78-126.7500      79-126.9454      80-122.6258
      81-126.1020      82-124.8733      83-124.5018      84-126.1077      85-123.8496
      86-124.9549      87-125.8592      88-125.6581      89-126.8162      90-124.2051
      91-125.1773      92-125.5997      93-123.0733      94-125.7124      95-127.0049
      96-125.5798      97-123.5966      98-124.1621      99-124.8889     100-126.1383
     101-124.5708     102-126.6758     103-126.8681     104-127.2570     105-122.2996
     106-123.9817     107-125.5905     108-125.3812     109-124.9295
 
 
 
 E-fermi :   0.2391     XC(G=0):  -6.6637     alpha+bet : -6.0992

 Fermi energy:         0.2391335949

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1395      1.00000
      2    -140.9472      1.00000
      3    -140.1349      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7051      1.00000
      8    -136.1829      1.00000
      9    -113.9323      1.00000
     10    -107.3200      1.00000
     11    -106.9725      1.00000
     12    -106.6924      1.00000
     13    -106.4200      1.00000
     14    -106.3866      1.00000
     15    -106.2395      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7378      1.00000
     24     -95.3814      1.00000
     25     -95.3582      1.00000
     26     -95.3390      1.00000
     27     -95.1855      1.00000
     28     -95.1716      1.00000
     29     -95.1413      1.00000
     30     -94.3722      1.00000
     31     -94.3561      1.00000
     32     -94.3263      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
     40     -92.0736      1.00000
     41     -92.0642      1.00000
     42     -90.9297      1.00000
     43     -90.9191      1.00000
     44     -90.9115      1.00000
     45     -90.4028      1.00000
     46     -90.3973      1.00000
     47     -90.3876      1.00000
     48     -69.8593      1.00000
     49     -69.8377      1.00000
     50     -69.8207      1.00000
     51     -67.0783      1.00000
     52     -67.0415      1.00000
     53     -67.0264      1.00000
     54     -66.7309      1.00000
     55     -66.6896      1.00000
     56     -66.6811      1.00000
     57     -66.4477      1.00000
     58     -66.4169      1.00000
     59     -66.3975      1.00000
     60     -66.1767      1.00000
     61     -66.1576      1.00000
     62     -66.1529      1.00000
     63     -66.1212      1.00000
     64     -66.1170      1.00000
     65     -66.0640      1.00000
     66     -65.9996      1.00000
     67     -65.9940      1.00000
     68     -65.9521      1.00000
     69     -65.9441      1.00000
     70     -65.9335      1.00000
     71     -65.9096      1.00000
     72     -65.9094      1.00000
     73     -65.8964      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3325      1.00000
     79     -65.3132      1.00000
     80     -65.2979      1.00000
     81     -65.2902      1.00000
     82     -65.2487      1.00000
     83     -65.1700      1.00000
     84     -64.7757      1.00000
     85     -64.7420      1.00000
     86     -64.6757      1.00000
     87     -64.5899      1.00000
     88     -64.5548      1.00000
     89     -64.5146      1.00000
     90     -64.5131      1.00000
     91     -64.4699      1.00000
     92     -64.4143      1.00000
     93     -26.2300      1.00000
     94     -25.9269      1.00000
     95     -25.8070      1.00000
     96     -25.2500      1.00000
     97     -25.1067      1.00000
     98     -24.9986      1.00000
     99     -24.8966      1.00000
    100     -24.8530      1.00000
    101     -24.8253      1.00000
    102     -24.5768      1.00000
    103     -24.3701      1.00000
    104     -24.1184      1.00000
    105     -23.9021      1.00000
    106     -23.8883      1.00000
    107     -23.7932      1.00000
    108     -23.7047      1.00000
    109     -23.6753      1.00000
    110     -23.4109      1.00000
    111     -23.3546      1.00000
    112     -23.2501      1.00000
    113     -23.2000      1.00000
    114     -23.1670      1.00000
    115     -23.1168      1.00000
    116     -23.0904      1.00000
    117     -23.0533      1.00000
    118     -22.9598      1.00000
    119     -22.9220      1.00000
    120     -22.8534      1.00000
    121     -22.8217      1.00000
    122     -22.5947      1.00000
    123     -22.4439      1.00000
    124     -22.4107      1.00000
    125     -22.3151      1.00000
    126     -22.2903      1.00000
    127     -22.2715      1.00000
    128     -22.2634      1.00000
    129     -22.2344      1.00000
    130     -22.1715      1.00000
    131     -22.0851      1.00000
    132     -22.0333      1.00000
    133     -22.0215      1.00000
    134     -22.0120      1.00000
    135     -21.9355      1.00000
    136     -21.7810      1.00000
    137     -21.7656      1.00000
    138     -21.7531      1.00000
    139     -21.5856      1.00000
    140     -21.5534      1.00000
    141     -21.4925      1.00000
    142     -21.3585      1.00000
    143     -21.2587      1.00000
    144     -21.2294      1.00000
    145     -21.1336      1.00000
    146     -21.0692      1.00000
    147     -20.9936      1.00000
    148     -20.9206      1.00000
    149     -20.8463      1.00000
    150     -20.8020      1.00000
    151     -20.6842      1.00000
    152     -20.3757      1.00000
    153     -20.3184      1.00000
    154     -20.1215      1.00000
    155     -19.9471      1.00000
    156     -19.9349      1.00000
    157     -19.8341      1.00000
    158     -19.5752      1.00000
    159     -19.2402      1.00000
    160     -19.0793      1.00000
    161     -18.9418      1.00000
    162     -18.7334      1.00000
    163     -18.6335      1.00000
    164     -18.4815      1.00000
    165     -14.7930      1.00000
    166     -14.4044      1.00000
    167     -13.8533      1.00000
    168     -13.6149      1.00000
    169     -13.3354      1.00000
    170     -12.7837      1.00000
    171     -12.5671      1.00000
    172     -12.5103      1.00000
    173     -12.3130      1.00000
    174     -12.1410      1.00000
    175     -11.9088      1.00000
    176     -11.6544      1.00000
    177     -11.5164      1.00000
    178     -11.4623      1.00000
    179     -11.2510      1.00000
    180     -11.1837      1.00000
    181     -11.1315      1.00000
    182     -10.9368      1.00000
    183     -10.7733      1.00000
    184     -10.6850      1.00000
    185     -10.5794      1.00000
    186     -10.5238      1.00000
    187     -10.3245      1.00000
    188     -10.2619      1.00000
    189     -10.1676      1.00000
    190     -10.0701      1.00000
    191      -9.9507      1.00000
    192      -9.8719      1.00000
    193      -9.8210      1.00000
    194      -9.7388      1.00000
    195      -9.7056      1.00000
    196      -9.6339      1.00000
    197      -9.6002      1.00000
    198      -9.5151      1.00000
    199      -9.4081      1.00000
    200      -9.3282      1.00000
    201      -9.1504      1.00000
    202      -9.0925      1.00000
    203      -9.0141      1.00000
    204      -8.9461      1.00000
    205      -8.8748      1.00000
    206      -8.8532      1.00000
    207      -8.8389      1.00000
    208      -8.7718      1.00000
    209      -8.7350      1.00000
    210      -8.6458      1.00000
    211      -8.5867      1.00000
    212      -8.4934      1.00000
    213      -8.4227      1.00000
    214      -8.3748      1.00000
    215      -8.3160      1.00000
    216      -8.2575      1.00000
    217      -8.1182      1.00000
    218      -8.0755      1.00000
    219      -8.0511      1.00000
    220      -8.0262      1.00000
    221      -7.9334      1.00000
    222      -7.9211      1.00000
    223      -7.7786      1.00000
    224      -7.7381      1.00000
    225      -7.6784      1.00000
    226      -7.6057      1.00000
    227      -7.5661      1.00000
    228      -7.5417      1.00000
    229      -7.4562      1.00000
    230      -7.3884      1.00000
    231      -7.3351      1.00000
    232      -7.2736      1.00000
    233      -7.2681      1.00000
    234      -7.2361      1.00000
    235      -7.1178      1.00000
    236      -7.0708      1.00000
    237      -7.0410      1.00000
    238      -7.0036      1.00000
    239      -6.9732      1.00000
    240      -6.9343      1.00000
    241      -6.8369      1.00000
    242      -6.8133      1.00000
    243      -6.7449      1.00000
    244      -6.7227      1.00000
    245      -6.6784      1.00000
    246      -6.6338      1.00000
    247      -6.5489      1.00000
    248      -6.4947      1.00000
    249      -6.4675      1.00000
    250      -6.4147      1.00000
    251      -6.3571      1.00000
    252      -6.3456      1.00000
    253      -6.2669      1.00000
    254      -6.2563      1.00000
    255      -6.2331      1.00000
    256      -6.1964      1.00000
    257      -6.1769      1.00000
    258      -6.1539      1.00000
    259      -6.1182      1.00000
    260      -6.0987      1.00000
    261      -6.0591      1.00000
    262      -6.0417      1.00000
    263      -5.9983      1.00000
    264      -5.9686      1.00000
    265      -5.9214      1.00000
    266      -5.8825      1.00000
    267      -5.8672      1.00000
    268      -5.8275      1.00000
    269      -5.8016      1.00000
    270      -5.7837      1.00000
    271      -5.7347      1.00000
    272      -5.6905      1.00000
    273      -5.6856      1.00000
    274      -5.6607      1.00000
    275      -5.5931      1.00000
    276      -5.5753      1.00000
    277      -5.5481      1.00000
    278      -5.5328      1.00000
    279      -5.5178      1.00000
    280      -5.4831      1.00000
    281      -5.4703      1.00000
    282      -5.4423      1.00000
    283      -5.4192      1.00000
    284      -5.4036      1.00000
    285      -5.3859      1.00000
    286      -5.3264      1.00000
    287      -5.2924      1.00000
    288      -5.2588      1.00000
    289      -5.2141      1.00000
    290      -5.2075      1.00000
    291      -5.1790      1.00000
    292      -5.1724      1.00000
    293      -5.1256      1.00000
    294      -5.0885      1.00000
    295      -5.0558      1.00000
    296      -5.0451      1.00000
    297      -4.9896      1.00000
    298      -4.9655      1.00000
    299      -4.9528      1.00000
    300      -4.9284      1.00000
    301      -4.9194      1.00000
    302      -4.8987      1.00000
    303      -4.8866      1.00000
    304      -4.8692      1.00000
    305      -4.8032      1.00000
    306      -4.7502      1.00000
    307      -4.7212      1.00000
    308      -4.7047      1.00000
    309      -4.6147      1.00000
    310      -4.6010      1.00000
    311      -4.5826      1.00000
    312      -4.5548      1.00000
    313      -4.5383      1.00000
    314      -4.5096      1.00000
    315      -4.4598      1.00000
    316      -4.4393      1.00000
    317      -4.4058      1.00000
    318      -4.3923      1.00000
    319      -4.3761      1.00000
    320      -4.3501      1.00000
    321      -4.2937      1.00000
    322      -4.2776      1.00000
    323      -4.2568      1.00000
    324      -4.2056      1.00000
    325      -4.2022      1.00000
    326      -4.1804      1.00000
    327      -4.1566      1.00000
    328      -4.1447      1.00000
    329      -4.1202      1.00000
    330      -4.0808      1.00000
    331      -4.0330      1.00000
    332      -4.0151      1.00000
    333      -3.9277      1.00000
    334      -3.9031      1.00000
    335      -3.8501      1.00000
    336      -3.8455      1.00000
    337      -3.8060      1.00000
    338      -3.7992      1.00000
    339      -3.7807      1.00000
    340      -3.7429      1.00000
    341      -3.7277      1.00000
    342      -3.7078      1.00000
    343      -3.6502      1.00000
    344      -3.5821      1.00000
    345      -3.5483      1.00000
    346      -3.5291      1.00000
    347      -3.4988      1.00000
    348      -3.4592      1.00000
    349      -3.3918      1.00000
    350      -3.3133      1.00000
    351      -3.2806      1.00000
    352      -3.2313      1.00000
    353      -3.1966      1.00000
    354      -3.1847      1.00000
    355      -3.1286      1.00000
    356      -3.0892      1.00000
    357      -3.0489      1.00000
    358      -3.0268      1.00000
    359      -2.9851      1.00000
    360      -2.9222      1.00000
    361      -2.9062      1.00000
    362      -2.8715      1.00000
    363      -2.8302      1.00000
    364      -2.7888      1.00000
    365      -2.7418      1.00000
    366      -2.7138      1.00000
    367      -2.6957      1.00000
    368      -2.5680      1.00000
    369      -2.5301      1.00000
    370      -2.5000      1.00000
    371      -2.4360      1.00000
    372      -2.3021      1.00000
    373      -2.2678      1.00000
    374      -2.1428      1.00000
    375      -1.8277      1.00000
    376      -1.7185      1.00000
    377      -1.6820      1.00000
    378      -1.4528      1.00000
    379      -1.2741      1.00000
    380      -1.1211      1.00000
    381      -0.4560      1.00000
    382      -0.4159      1.00000
    383      -0.4036      1.00000
    384      -0.3691      1.00000
    385      -0.3510      1.00000
    386       1.1888      0.00000
    387       3.3548      0.00000
    388       3.9967      0.00000
    389       4.0910      0.00000
    390       4.3959      0.00000
    391       4.4240      0.00000
    392       4.7671      0.00000
    393       4.8481      0.00000
    394       4.9457      0.00000
    395       5.0183      0.00000
    396       5.1292      0.00000
    397       5.1609      0.00000
    398       5.2578      0.00000
    399       5.2867      0.00000
    400       5.4411      0.00000
    401       5.5067      0.00000
    402       5.5420      0.00000
    403       5.5972      0.00000
    404       5.6319      0.00000
    405       5.7227      0.00000
    406       5.7489      0.00000
    407       5.8273      0.00000
    408       5.8584      0.00000
    409       5.8889      0.00000
    410       5.9584      0.00000
    411       6.0283      0.00000
    412       6.0778      0.00000
    413       6.0889      0.00000
    414       6.1284      0.00000
    415       6.2205      0.00000
    416       6.2548      0.00000
    417       6.3293      0.00000
    418       6.3904      0.00000
    419       6.4338      0.00000
    420       6.4444      0.00000
    421       6.5040      0.00000
    422       6.5292      0.00000
    423       6.5809      0.00000
    424       6.6020      0.00000
    425       6.6714      0.00000
    426       6.7141      0.00000
    427       6.7736      0.00000
    428       6.7967      0.00000
    429       6.8402      0.00000
    430       6.8645      0.00000
    431       6.9088      0.00000
    432       6.9612      0.00000
    433       6.9848      0.00000
    434       7.0071      0.00000
    435       7.0436      0.00000
    436       7.0601      0.00000
    437       7.1109      0.00000
    438       7.1712      0.00000
    439       7.2020      0.00000
    440       7.2379      0.00000
    441       7.2685      0.00000
    442       7.3161      0.00000
    443       7.3411      0.00000
    444       7.3693      0.00000
    445       7.3793      0.00000
    446       7.4020      0.00000
    447       7.4556      0.00000
    448       7.4664      0.00000
    449       7.4733      0.00000
    450       7.4863      0.00000
    451       7.5493      0.00000
    452       7.5717      0.00000
    453       7.6052      0.00000
    454       7.6547      0.00000
    455       7.6739      0.00000
    456       7.6861      0.00000
    457       7.7083      0.00000
    458       7.7423      0.00000
    459       7.7826      0.00000
    460       7.7962      0.00000
    461       7.8456      0.00000
    462       7.8553      0.00000
    463       7.9075      0.00000
    464       7.9227      0.00000
    465       7.9590      0.00000
    466       7.9730      0.00000
    467       8.0100      0.00000
    468       8.0213      0.00000
    469       8.0355      0.00000
    470       8.0722      0.00000
    471       8.1005      0.00000
    472       8.1042      0.00000
    473       8.1311      0.00000
    474       8.1636      0.00000
    475       8.2066      0.00000
    476       8.2436      0.00000
    477       8.2839      0.00000
    478       8.3130      0.00000
    479       8.3481      0.00000
    480       8.3751      0.00000
    481       8.4086      0.00000
    482       8.4315      0.00000
    483       8.4406      0.00000
    484       8.4536      0.00000
    485       8.4830      0.00000
    486       8.5015      0.00000
    487       8.5612      0.00000
    488       8.6014      0.00000
    489       8.6288      0.00000
    490       8.6328      0.00000
    491       8.6992      0.00000
    492       8.7125      0.00000
    493       8.7575      0.00000
    494       8.7862      0.00000
    495       8.8278      0.00000
    496       8.8641      0.00000
    497       8.8816      0.00000
    498       8.9413      0.00000
    499       8.9722      0.00000
    500       8.9949      0.00000
    501       9.0363      0.00000
    502       9.0776      0.00000
    503       9.0923      0.00000
    504       9.1309      0.00000
    505       9.1577      0.00000
    506       9.1859      0.00000
    507       9.2427      0.00000
    508       9.2820      0.00000
    509       9.2948      0.00000
    510       9.3235      0.00000
    511       9.3617      0.00000
    512       9.4129      0.00000
    513       9.4268      0.00000
    514       9.4628      0.00000
    515       9.5151      0.00000
    516       9.5394      0.00000
    517       9.5802      0.00000
    518       9.6188      0.00000
    519       9.6529      0.00000
    520       9.7043      0.00000
 Fermi energy:         0.2391335949

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1394      1.00000
      2    -140.9471      1.00000
      3    -140.1349      1.00000
      4    -138.6849      1.00000
      5    -138.2182      1.00000
      6    -137.8889      1.00000
      7    -136.7051      1.00000
      8    -136.1829      1.00000
      9    -113.8526      1.00000
     10    -107.3201      1.00000
     11    -106.9725      1.00000
     12    -106.6924      1.00000
     13    -106.4200      1.00000
     14    -106.3866      1.00000
     15    -106.2395      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5861      1.00000
     20    -105.5089      1.00000
     21    -105.0029      1.00000
     22    -104.8254      1.00000
     23    -104.7378      1.00000
     24     -95.3812      1.00000
     25     -95.3581      1.00000
     26     -95.3388      1.00000
     27     -95.1855      1.00000
     28     -95.1715      1.00000
     29     -95.1413      1.00000
     30     -94.3722      1.00000
     31     -94.3561      1.00000
     32     -94.3263      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5064      1.00000
     37     -92.4024      1.00000
     38     -92.3889      1.00000
     39     -92.1763      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.035  16.016 -16.351   0.016   0.036   0.019   0.014   0.031
 16.016   3.758  -6.464  -0.004  -0.005  -0.002  -0.004  -0.003
-16.351  -6.464  15.978  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.207   0.004   0.007 -63.835   0.005
  0.036  -0.005   0.004   0.004 -73.226  -0.006   0.005 -63.851
  0.019  -0.002   0.005   0.007  -0.006 -73.211   0.007  -0.006
  0.014  -0.004  -0.005 -63.835   0.005   0.007 -55.711   0.006
  0.031  -0.003   0.004   0.005 -63.851  -0.006   0.006 -55.724
  0.017  -0.001   0.004   0.007  -0.006 -63.839   0.007  -0.005
  0.015   0.003   0.001   8.596  -0.022  -0.008   5.040  -0.023
  0.013  -0.006   0.016  -0.022   8.582   0.005  -0.023   5.026
  0.005  -0.005   0.009  -0.008   0.005   8.599  -0.009   0.006
  0.008   0.004  -0.008   0.014   0.001   0.023   0.012   0.001
  0.004   0.011  -0.015   0.027   0.016   0.001   0.024   0.015
 -0.010   0.004  -0.005  -0.015   0.034  -0.005  -0.014   0.031
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.014
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.012  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.013
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.003   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.003   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.003
  0.006   0.004  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.001   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.011   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.090  16.013 -16.313   0.021   0.038   0.019   0.019   0.033
 16.013   3.727  -6.563  -0.006  -0.006  -0.002  -0.006  -0.004
-16.313  -6.563  15.451   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.160   0.027   0.021 -63.790   0.023
  0.038  -0.006   0.007   0.027 -73.169  -0.016   0.023 -63.798
  0.019  -0.002   0.003   0.021  -0.016 -73.162   0.017  -0.013
  0.019  -0.006   0.000 -63.790   0.023   0.017 -55.674   0.019
  0.033  -0.004   0.006   0.023 -63.798  -0.013   0.019 -55.682
  0.016  -0.001   0.004   0.017  -0.013 -63.792   0.014  -0.011
  0.031   0.005  -0.041   8.692   0.017   0.013   5.108   0.013
  0.018  -0.004   0.011   0.017   8.699  -0.008   0.013   5.115
  0.003  -0.005   0.017   0.013  -0.008   8.700   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.021  -0.000   0.025   0.017
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.029  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.022  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.006   0.010  -0.021
  0.015  -0.003   0.003   0.001  -0.006  -0.020   0.000  -0.005
 -0.002   0.001   0.004   0.021   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.002  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.010   0.025
 -0.001  -0.000  -0.001  -0.005   0.012  -0.004  -0.004   0.009
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.037  -0.001  -0.144   0.003   0.037   0.154  -0.004  -0.040  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.037   0.022  -0.022   0.001
  0.000   0.003   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.039   0.050
 -0.000   0.037  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.004  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.067  -0.043  -0.054
  0.000  -0.040  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.044
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.037   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.067  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.039   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.044   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.025   0.009   0.007  -0.027  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.012  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.012   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.006
 -0.000  -0.003   0.000  -0.031  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
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  0.000   0.000  -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
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  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0085: real time      0.0086
    FORNL :  cpu time      0.2703: real time      0.2709
    STRESS:  cpu time      2.9058: real time      2.9136
    FORCOR:  cpu time      0.4477: real time      0.4487
    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   992.76637   992.76637   992.76637
  Ewald     185.40238 -2478.61065 -3410.00676 -1637.63935  -380.14599 -2989.29179
  Hartree 23054.64007 20886.26773 19971.02357 -1553.77998  -339.89025 -2882.68703
  E(xc)   -4580.19527 -4580.14553 -4579.08842     0.02631     0.22332    -0.26369
  Local  -38619.14530-33792.58964-31943.24926  3192.66470   719.48742  5872.53794
  n-local   441.14559   425.37146   412.97655     0.00672    -2.28882     2.70113
  augment  3755.39851  3755.70915  3757.25644     0.31060     0.19685    -0.61318
  Kinetic 14770.94590 14792.42731 14798.73195    -1.76632     2.19219    -2.98928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95826     1.19620     0.41044    -0.17733    -0.22530    -0.60591
  in kB       0.66587     0.83121     0.28520    -0.12322    -0.15655    -0.42103
  external pressure =        0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292214  0.127642653  0.076102852     0.071798753  0.041938852 -0.000030030
    -6.812926503 11.663543585 -0.133110272    -0.000789963  0.085284448  0.000757524
     0.079157136 -0.125351624 14.195023308    -0.000392338  0.000574889  0.070454489

  length of vectors
    13.854089269 13.508217307 14.195797463     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.638E+00 -.559E+01 -.162E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.930E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.931E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.308E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.602E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.609E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.141E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.868E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.644E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.156E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.275E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.939E+00 -.524E+01 0.632E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.403E+01 0.109E+01 0.397E+01
   0.122E+03 0.346E+02 -.611E+02   -.123E+03 -.292E+02 0.607E+02   0.424E+00 -.573E+01 0.566E+00
   0.754E+02 0.104E+03 -.464E+02   -.724E+02 -.109E+03 0.438E+02   -.288E+01 0.489E+01 0.305E+01
   -.727E+02 -.166E+03 -.452E+02   0.774E+02 0.168E+03 0.412E+02   -.468E+01 -.197E+01 0.432E+01
   0.903E+02 -.905E+02 0.118E+03   -.905E+02 0.905E+02 -.115E+03   0.388E-01 -.517E-01 -.294E+01
   0.895E+02 -.827E+02 0.112E+03   -.890E+02 0.830E+02 -.118E+03   -.662E+00 -.645E+00 0.537E+01
   -.624E+02 0.349E+02 -.114E+03   0.641E+02 -.330E+02 0.119E+03   -.171E+01 -.134E+01 -.579E+01
   -.113E+03 0.873E+02 -.913E+02   0.113E+03 -.867E+02 0.896E+02   0.175E+00 -.537E+00 0.181E+01
   -.656E+02 0.917E+02 -.125E+03   0.656E+02 -.929E+02 0.124E+03   0.136E+00 0.140E+01 0.153E+01
   0.130E+03 0.104E+03 0.109E+03   -.134E+03 -.104E+03 -.106E+03   0.450E+01 0.560E+00 -.250E+01
   -.100E+03 -.534E+02 0.985E+02   0.971E+02 0.578E+02 -.969E+02   0.358E+01 -.460E+01 -.159E+01
   -.102E+03 -.353E+02 0.499E+02   0.107E+03 0.328E+02 -.489E+02   -.560E+01 0.296E+01 -.717E+00
   -.122E+03 -.586E+02 0.624E+02   0.123E+03 0.600E+02 -.639E+02   -.952E+00 -.146E+01 0.157E+01
   0.690E+02 -.687E+02 0.109E+03   -.683E+02 0.632E+02 -.114E+03   -.575E+00 0.579E+01 0.506E+01
   0.103E+03 0.598E+02 -.551E+02   -.101E+03 -.606E+02 0.593E+02   -.121E+01 0.655E+00 -.460E+01
   -.979E+02 0.210E+03 -.168E+03   0.133E+03 -.213E+03 0.172E+03   -.350E+02 0.287E+01 -.384E+01
   -.200E+03 0.229E+03 -.996E+02   0.216E+03 -.246E+03 0.963E+02   -.168E+02 0.170E+02 0.329E+01
   0.969E+02 -.147E+03 -.279E+03   -.780E+02 0.157E+03 0.302E+03   -.189E+02 -.105E+02 -.232E+02
   -.904E+02 -.153E+03 0.337E+03   0.112E+03 0.147E+03 -.360E+03   -.216E+02 0.554E+01 0.227E+02
   0.253E+03 0.198E+02 0.350E+03   -.258E+03 -.694E+01 -.377E+03   0.459E+01 -.132E+02 0.268E+02
   -.154E+02 -.895E+02 -.260E+03   0.399E+02 0.102E+03 0.282E+03   -.248E+02 -.124E+02 -.219E+02
   -.103E+03 -.117E+03 0.256E+03   0.133E+03 0.984E+02 -.264E+03   -.303E+02 0.181E+02 0.815E+01
   -.942E+02 -.216E+03 -.240E+03   0.107E+03 0.232E+03 0.245E+03   -.129E+02 -.168E+02 -.546E+01
   0.188E+03 -.207E+03 0.116E+03   -.206E+03 0.224E+03 -.114E+03   0.182E+02 -.169E+02 -.175E+01
   0.170E+03 -.216E+03 0.112E+03   -.184E+03 0.236E+03 -.109E+03   0.146E+02 -.192E+02 -.273E+01
   -.197E+03 -.152E+03 -.599E+02   0.202E+03 0.139E+03 0.708E+02   -.537E+01 0.129E+02 -.111E+02
   -.672E+02 -.133E+03 0.318E+03   0.888E+02 0.120E+03 -.340E+03   -.218E+02 0.136E+02 0.228E+02
   0.858E+02 0.958E+02 -.317E+03   -.108E+03 -.806E+02 0.340E+03   0.220E+02 -.155E+02 -.230E+02
   -.311E+02 0.145E+03 0.283E+03   0.493E+01 -.158E+03 -.299E+03   0.260E+02 0.133E+02 0.168E+02
   0.482E+02 0.137E+03 -.324E+03   -.694E+02 -.130E+03 0.349E+03   0.213E+02 -.654E+01 -.251E+02
   -.165E+03 0.150E+03 0.249E+03   0.160E+03 -.165E+03 -.267E+03   0.534E+01 0.148E+02 0.178E+02
   0.101E+03 0.134E+03 -.318E+03   -.121E+03 -.124E+03 0.337E+03   0.207E+02 -.103E+02 -.194E+02
   -.711E+02 0.162E+03 0.286E+03   0.531E+02 -.178E+03 -.310E+03   0.180E+02 0.161E+02 0.234E+02
   -.912E+01 -.248E+03 -.442E+02   -.143E+01 0.257E+03 0.500E+02   0.105E+02 -.891E+01 -.579E+01
   -.733E+02 -.171E+03 -.153E+03   0.706E+02 0.176E+03 0.163E+03   0.270E+01 -.579E+01 -.992E+01
   0.382E+03 -.498E+02 0.217E+03   -.410E+03 0.357E+02 -.227E+03   0.281E+02 0.143E+02 0.936E+01
   -.126E+03 0.369E+03 0.181E+01   0.151E+03 -.386E+03 0.109E+02   -.252E+02 0.170E+02 -.127E+02
   -.372E+03 -.305E+03 0.132E+02   0.382E+03 0.328E+03 0.252E+01   -.106E+02 -.236E+02 -.159E+02
   0.343E+03 0.837E+02 0.127E+03   -.369E+03 -.107E+03 -.122E+03   0.264E+02 0.240E+02 -.453E+01
   -.196E+03 0.200E+03 0.130E+03   0.234E+03 -.205E+03 -.134E+03   -.378E+02 0.515E+01 0.448E+01
   0.449E+03 0.631E+01 -.185E+03   -.471E+03 -.769E+01 0.198E+03   0.225E+02 0.128E+01 -.129E+02
   -.233E+02 0.402E+03 -.132E+03   0.409E+02 -.419E+03 0.156E+03   -.177E+02 0.178E+02 -.240E+02
   0.844E+02 -.375E+03 0.526E+02   -.107E+03 0.390E+03 -.686E+02   0.229E+02 -.154E+02 0.161E+02
   -.292E+03 0.843E+02 -.733E+02   0.318E+03 -.713E+02 0.593E+02   -.253E+02 -.130E+02 0.140E+02
   0.168E+03 -.353E+03 -.320E+02   -.200E+03 0.369E+03 0.244E+02   0.322E+02 -.154E+02 0.780E+01
   0.418E+02 -.333E+03 0.110E+03   -.657E+02 0.346E+03 -.133E+03   0.238E+02 -.134E+02 0.232E+02
   -.301E+03 -.104E+03 -.236E+03   0.319E+03 0.136E+03 0.243E+03   -.177E+02 -.328E+02 -.729E+01
   -.376E+03 0.312E+02 -.324E+02   0.403E+03 -.122E+02 0.222E+02   -.273E+02 -.191E+02 0.103E+02
   0.417E+03 0.288E+03 0.111E+02   -.422E+03 -.318E+03 -.145E+02   0.558E+01 0.302E+02 0.346E+01
   0.522E+02 0.214E+03 0.109E+03   -.507E+02 -.219E+03 -.117E+03   -.154E+01 0.532E+01 0.827E+01
   0.552E+02 0.155E+03 0.160E+03   -.764E+02 -.144E+03 -.159E+03   0.209E+02 -.105E+02 -.129E+01
   -.915E+02 -.239E+03 -.396E+03   0.102E+03 0.247E+03 0.415E+03   -.101E+02 -.812E+01 -.194E+02
   -.857E+02 -.305E+03 -.396E+03   0.885E+02 0.320E+03 0.415E+03   -.287E+01 -.144E+02 -.198E+02
   0.182E+03 0.147E+03 -.306E+03   -.209E+03 -.131E+03 0.329E+03   0.269E+02 -.168E+02 -.238E+02
   0.256E+02 0.177E+03 0.345E+03   -.505E+02 -.185E+03 -.370E+03   0.250E+02 0.762E+01 0.254E+02
   -.335E+02 -.242E+03 0.401E+03   0.402E+02 0.241E+03 -.431E+03   -.679E+01 0.106E+01 0.308E+02
   0.691E+01 0.299E+03 -.212E+03   -.114E+02 -.298E+03 0.242E+03   0.446E+01 -.105E+01 -.297E+02
   0.487E+02 0.321E+03 0.363E+03   -.516E+02 -.335E+03 -.380E+03   0.288E+01 0.141E+02 0.173E+02
   0.278E+03 -.241E+01 -.292E+03   -.285E+03 -.211E+02 0.316E+03   0.776E+01 0.236E+02 -.240E+02
   -.111E+03 -.888E+02 0.284E+03   0.131E+03 0.648E+02 -.305E+03   -.193E+02 0.238E+02 0.208E+02
   -.199E+03 -.184E+03 0.328E+03   0.223E+03 0.175E+03 -.355E+03   -.242E+02 0.897E+01 0.272E+02
   -.271E+02 -.192E+03 -.321E+03   0.512E+02 0.194E+03 0.349E+03   -.244E+02 -.214E+01 -.282E+02
   0.922E+02 0.306E+03 0.441E+03   -.100E+03 -.320E+03 -.465E+03   0.786E+01 0.139E+02 0.238E+02
   0.226E+03 -.369E+02 0.299E+03   -.224E+03 0.615E+02 -.313E+03   -.242E+01 -.246E+02 0.144E+02
   -.136E+03 -.100E+02 -.379E+03   0.134E+03 -.124E+02 0.403E+03   0.206E+01 0.222E+02 -.240E+02
   0.206E+03 -.438E+02 0.237E+03   -.201E+03 0.697E+02 -.245E+03   -.488E+01 -.259E+02 0.778E+01
   0.190E+03 0.890E+02 0.329E+03   -.187E+03 -.776E+02 -.347E+03   -.290E+01 -.113E+02 0.182E+02
   -.165E+03 0.210E+02 -.328E+03   0.155E+03 -.451E+02 0.343E+03   0.981E+01 0.240E+02 -.145E+02
   -.272E+03 0.679E+02 -.252E+03   0.271E+03 -.929E+02 0.264E+03   0.505E+00 0.250E+02 -.117E+02
   0.199E+03 -.402E+03 -.183E+02   -.209E+03 0.423E+03 0.224E+02   0.102E+02 -.213E+02 -.410E+01
   0.155E+03 -.394E+03 0.569E+02   -.160E+03 0.416E+03 -.598E+02   0.543E+01 -.223E+02 0.290E+01
   0.104E+03 0.217E+03 -.373E+02   -.102E+03 -.226E+03 0.147E+02   -.148E+01 0.874E+01 0.226E+02
   -.117E+03 -.552E+02 -.196E+03   0.113E+03 0.535E+02 0.192E+03   0.422E+01 0.165E+01 0.400E+01
   0.980E+02 0.179E+03 -.411E+02   -.102E+03 -.176E+03 0.144E+02   0.367E+01 -.320E+01 0.265E+02
   0.345E+03 0.327E+03 0.666E+02   -.363E+03 -.340E+03 -.770E+02   0.187E+02 0.136E+02 0.106E+02
   -.334E+03 -.560E+02 -.706E+02   0.356E+03 0.672E+02 0.482E+02   -.221E+02 -.112E+02 0.225E+02
   -.351E+03 -.820E+02 -.371E+02   0.368E+03 0.951E+02 0.131E+02   -.168E+02 -.131E+02 0.241E+02
   0.621E+02 -.330E+03 -.510E+02   -.661E+02 0.351E+03 0.249E+02   0.399E+01 -.205E+02 0.262E+02
   0.314E+03 0.705E+02 0.565E+02   -.330E+03 -.832E+02 -.310E+02   0.167E+02 0.128E+02 -.256E+02
   0.521E+02 0.184E+03 0.478E+02   -.477E+02 -.191E+03 -.218E+02   -.442E+01 0.716E+01 -.261E+02
   0.321E+03 0.718E+02 0.211E+03   -.338E+03 -.837E+02 -.207E+03   0.169E+02 0.119E+02 -.402E+01
   0.326E+03 -.199E+02 0.343E+02   -.358E+03 0.204E+02 -.375E+02   0.325E+02 -.502E+00 0.327E+01
   -.264E+03 0.477E+03 -.109E+03   0.275E+03 -.501E+03 0.118E+03   -.112E+02 0.241E+02 -.837E+01
   -.174E+03 0.474E+03 -.443E+02   0.181E+03 -.498E+03 0.502E+02   -.671E+01 0.240E+02 -.603E+01
   -.194E+03 -.206E+03 0.890E+02   0.207E+03 0.209E+03 -.648E+02   -.129E+02 -.368E+01 -.245E+02
   -.175E+03 -.267E+03 0.366E+02   0.181E+03 0.284E+03 -.139E+02   -.629E+01 -.166E+02 -.231E+02
   -.675E+02 -.156E+03 0.648E+02   0.629E+02 0.151E+03 -.457E+02   0.460E+01 0.529E+01 -.193E+02
 -----------------------------------------------------------------------------------------------
   -.218E+02 -.498E+01 0.188E+02   -.810E-12 0.853E-13 -.327E-12   0.223E+02 0.494E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.105094     -0.098645      0.125212
     -1.28886      2.57441     12.54471        -0.102146     -0.150131      0.001841
     12.25067      2.85336      1.48491         0.001724     -0.057275     -0.131352
      3.12144      7.68363      7.84889        -0.107806      0.093665      0.016040
      3.99572      3.85149      6.25063         0.047864      0.075618     -0.203443
     -1.24478     10.37190     10.94547         0.088538      0.011658     -0.019971
      5.16345      9.16663      1.39921        -0.008298      0.068965     -0.120898
      8.33440      1.38967      3.09317         0.132963     -0.021894      0.026811
      8.66708      8.85862     12.81572        -0.177049      0.016069     -0.096580
     -3.71310     11.34813     12.81705        -0.063092     -0.002573      0.008151
      5.59344      8.80161     12.57429         0.133337      0.022242     -0.139087
      8.34457      9.14701      1.54256        -0.014629      0.017677      0.019864
      1.50739      2.73613      1.63553        -0.135132     -0.067075     -0.009362
     -1.39582      5.13330      7.70486        -0.025522      0.004287     -0.007676
      9.80812      4.08825      3.23782        -0.017147     -0.012378      0.022869
      5.37839      1.28481      3.04447        -0.083758     -0.070983      0.041871
      1.73824      5.04624     10.99487         0.006191     -0.018521     -0.017453
      8.64768      1.14409      6.11324         0.013028      0.003011      0.012186
     -1.38641     10.47993      7.88689         0.022180      0.024288      0.025639
      5.34875      6.77811      3.22972        -0.026191      0.093849     -0.025803
      1.77861     10.45691     10.94852         0.058374      0.032291      0.016329
     -2.73705      7.74830     10.84747         0.048168      0.004608     -0.042710
      8.57101      6.44870      6.42796         0.034248     -0.002597      0.009671
     -1.33920      5.04642     10.92519        -0.154994     -0.013513      0.103251
      5.59301      1.33851      6.28551         0.233333     -0.240518      0.325728
      5.52033      6.59590      6.41177         0.179699      0.135388      0.099076
     -2.94684      7.73284      7.71255        -0.146474     -0.109611      0.010661
      3.81470      3.96560      3.15031        -0.127665     -0.270417     -0.116181
      3.20809      7.73133     11.01203         0.087350      0.548120      0.105276
     10.18225      3.90270      6.33605        -0.021449      0.080098     -0.006433
      2.98024      0.03344      1.82286         0.058149      0.167791     -0.134242
      1.67891      5.04306      7.73575        -0.121935      0.316542      0.090657
      1.73359     10.30621      7.73164         0.326152     -0.026036      0.112673
      1.79639      2.48254     12.64471        -0.170655      0.268292      0.345838
      8.34967      6.65602      3.21825         0.116950      0.040931      0.104721
     11.03054      0.00075     12.51687         0.092721     -0.023012      0.048989
     10.72391      0.27909      1.32613         0.250980     -0.099254     -0.199762
     11.96291      1.17133      1.42992        -0.025517      0.001566     -0.005807
     -1.33679      8.75153     10.76941        -0.024757     -0.021609     -0.019862
      0.07965      5.25105     11.45137         0.049576      0.007968      0.030653
     -1.91346      6.69916      7.19198         0.026595      0.003420     -0.015909
      2.24675      6.43011      7.27864        -0.105228     -0.233149     -0.000917
      7.03122      1.56149      6.73135        -0.184563      0.008122     -0.032082
      5.20034     10.55273     12.25538        -0.010816      0.003125     -0.020512
      6.67029      9.62143      1.59709         0.002707      0.002829      0.014133
     -5.10092     10.35362     12.85644         0.040983      0.026552      0.021063
      8.50036      2.96827      3.25480         0.008414      0.030881      0.000561
      4.91873      5.15774      6.52887        -0.064292     -0.111512     -0.026310
      4.73526      2.88707      2.61458        -0.114943      0.204174      0.045859
      2.33867      8.87471     11.49242         0.172874     -0.279960     -0.063092
      0.28513     10.06142      7.40157        -0.248784     -0.032233     -0.044675
      9.16973      4.89101      6.95214         0.023706     -0.028086      0.003263
      0.27269      2.26642     12.26364         0.074368     -0.011889     -0.043634
      2.03533      1.19461      2.19360         0.025700     -0.043922      0.010280
      6.93629      6.34880      2.69714        -0.057606     -0.029252     -0.038284
     11.08567      3.51166      2.27401        -0.051543      0.026726      0.022010
     -2.33711     10.91066     11.95969        -0.010972      0.010987     -0.000170
     -1.83728      3.65901     11.47470         0.006709      0.124442     -0.091677
     11.50910      3.99303      7.09918         0.031324      0.013621      0.019343
      4.64133      7.50029      7.33026         0.187246     -0.094471     -0.093762
      4.97328      0.10005      6.88280         0.044596      0.150443     -0.082703
      4.66215      7.92092     11.33391        -0.161306     -0.063487     -0.058913
      4.64319      8.13931      2.50767         0.000746     -0.094078      0.052316
      4.18959      0.07545      2.76412         0.055798      0.028002      0.032625
     -4.24869      7.58811      6.90579         0.073695      0.034556      0.031892
      2.30689      3.62983     11.77734         0.019460      0.032359     -0.038589
      2.43430      3.92867      2.53140         0.235007      0.083324      0.106753
      3.02109     11.60141     11.48592        -0.124566     -0.015531     -0.086818
      8.72791      8.08477      2.91409        -0.024367     -0.039375      0.001440
      2.34970     11.46311      6.98485        -0.018260     -0.019755      0.015106
      2.57428      3.98687      7.04629         0.057118     -0.127034     -0.020902
     -4.08527      8.18804     11.72326         0.027160      0.003947      0.009510
      9.51205      0.86405      1.97759        -0.267187      0.132919      0.159884
     -0.15294      2.93316      1.97274         0.102710      0.010716      0.038141
      0.23299     10.79591     11.46982        -0.082773      0.008254      0.012104
     -2.26990      6.10698     11.40998         0.048116     -0.048857     -0.014210
      0.28995      4.90847      7.19306         0.086649     -0.036409     -0.010184
      2.52198      9.02334      7.21108        -0.031413      0.050894      0.029041
      4.75198      2.56816      6.85952        -0.034259      0.037513      0.071018
      7.19922      8.46322     12.25468         0.008758      0.025360      0.027877
      4.19922     10.56032      1.70550         0.000290     -0.011371      0.017895
      2.53580      1.24999     12.28471         0.142989     -0.255142     -0.074997
      9.33318      5.65514      2.63159        -0.025204      0.017738     -0.012278
      6.89566      6.59934      7.01781        -0.250485     -0.003488     -0.054263
      6.94054      0.98540      2.44177        -0.005789     -0.021200     -0.038759
     -2.39460      9.12373      7.46578         0.036517      0.091079     -0.008349
      2.68328      6.40041     11.49542        -0.090362     -0.216888      0.073882
      4.38575      5.34543      3.03915         0.020303      0.056421      0.028694
     11.73707      1.34295     12.25519         0.059808      0.112066      0.013075
     -4.54442     10.39825      1.91338        -0.055991     -0.121904      0.002080
      9.67125      2.48249      6.50292        -0.011526     -0.041684     -0.000712
     -1.59945      3.03178     14.02349         0.017769      0.018999      0.069315
     -1.45076     11.04444      9.47133         0.008868      0.014079     -0.023543
     -1.31141      4.90096      9.41664         0.020407      0.007778     -0.093139
      3.08245      7.67608      9.43542        -0.021491     -0.029356      0.006087
      5.45662      1.41502      4.80019        -0.031564      0.032546     -0.293044
      4.85874      8.58588     14.10881        -0.022280      0.010435      0.179045
      3.48383      0.24664      0.39991        -0.020450      0.002780      0.123259
     10.42967      4.26600      4.88169         0.002667      0.004727     -0.001256
      5.39057      7.06609      4.99810         0.005898      0.000934      0.073475
     -3.23866      7.43133      9.16654         0.003219      0.005719     -0.018249
      1.79138      4.90458      9.22930        -0.000642      0.000969     -0.009430
      3.60878      3.68899      4.70528        -0.002898     -0.019517      0.124006
     10.41393      0.08395     13.98289        -0.010430     -0.023454      0.078278
      8.79601      8.36392      0.09986         0.007903     -0.043573      0.060581
      8.64849      0.64345      4.47979        -0.010233      0.003814     -0.046762
      2.02480     10.40802      9.21030        -0.034193     -0.003070     -0.128406
      1.85934      2.87611     14.11379        -0.013756     -0.059931     -0.284870
      8.32083      6.45821      4.74300        -0.019311     -0.002556     -0.109873
 -----------------------------------------------------------------------------------
    total drift:                                0.488385     -0.040620     -0.409230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95478527 eV

  energy  without entropy=    -1004.95478527  energy(sigma->0) =    -1004.95478527
 
 d Force = 0.1143911E-07[ 0.114E-07, 0.115E-07]  d Energy = 0.5625538E-05-0.561E-05
 d Force =-0.3798418E-05[-0.380E-05,-0.380E-05]  d Ewald  =-0.3819438E-05 0.210E-07


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


    POTLOK:  cpu time      2.3760: real time      2.3823


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


 stress matrix after NEB project (eV)
      0.95826     -0.17880     -0.60591
     -0.17733      1.19620     -0.22590
     -0.60594     -0.22530      0.41044
  FORCES: max atom, RMS     0.564932    0.171461
  FORCE total and by dimension    1.790101    0.548120
  Stress total and by dimension    1.848545    1.196202


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


    WAVPRE:  cpu time      0.0198: real time      0.0200
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46707.62 KBytes
  max/ min on nodes  :       1816.84       1026.95

    ORTHCH:  cpu time      0.1694: real time      0.1698
    POTLOK:  cpu time      2.3299: real time      2.3360
    EDDIAG:  cpu time      0.5186: real time      0.5201
     LOOP+:  cpu time     27.9977: real time     28.0749


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      1.8146: real time      1.8196
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8221: real time      1.8271

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.8268646E-05  (-0.2507768E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351456 magnetization       0.0691312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.93137369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55550239
  PAW double counting   =     84605.05761110   -92038.34747338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.46083300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479553 eV

  energy without entropy =    -1004.95479553  energy(sigma->0) =    -1004.95479553


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




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


    TRIAL :  cpu time      2.0519: real time      2.0574
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0532: real time      2.0588

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2391462E-06  (-0.2389242E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351456 magnetization       0.0691312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.93137369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55550239
  PAW double counting   =     84605.05761110   -92038.34747338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.46083324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479577 eV

  energy without entropy =    -1004.95479577  energy(sigma->0) =    -1004.95479577


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




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


    TRIAL :  cpu time      1.5899: real time      1.5939
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5909: real time      1.5953

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.7616472E-07  (-0.7709315E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351456 magnetization       0.0691312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.93137369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55550239
  PAW double counting   =     84605.05761110   -92038.34747338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.46083332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479584 eV

  energy without entropy =    -1004.95479584  energy(sigma->0) =    -1004.95479584


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




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


    TRIAL :  cpu time      1.5836: real time      1.5880
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5850: real time      1.5895

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.5288166E-07  (-0.5116626E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351456 magnetization       0.0691312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.93137369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55550239
  PAW double counting   =     84605.05761110   -92038.34747338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.46083337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479589 eV

  energy without entropy =    -1004.95479589  energy(sigma->0) =    -1004.95479589


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6530: real time      1.6576
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      1.8252: real time      1.8306

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3635068E-07  (-0.3769373E-07)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2347678 magnetization       0.0691734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.93137369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55550239
  PAW double counting   =     84605.05761110   -92038.34747338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.46083341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95479593 eV

  energy without entropy =    -1004.95479593  energy(sigma->0) =    -1004.95479593


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5339: real time      0.5352
    SETDIJ:  cpu time      1.7821: real time      1.7868
    TRIAL :  cpu time      1.8646: real time      1.8700
    CORREC:  cpu time      3.1882: real time      3.1969
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.5140: real time      7.5344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1489074E-04  (-0.2047654E-05)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2351085 magnetization       0.0691638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.80504613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55058974
  PAW double counting   =     84604.73649381   -92038.00744003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.60114948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478104 eV

  energy without entropy =    -1004.95478104  energy(sigma->0) =    -1004.95478104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4646
    SETDIJ:  cpu time      1.8623: real time      1.8672
    TRIAL :  cpu time      1.8853: real time      1.8907
    CORREC:  cpu time      3.2566: real time      3.2653
    EDDIAG:  cpu time      0.5259: real time      0.5271
    CHARGE:  cpu time      0.1520: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.1462: real time      8.1687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5009642E-06  (-0.3091086E-06)
 number of electron     771.0000100 magnetization      -0.9999999
 augmentation part      164.2352142 magnetization       0.0691592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76637084
  Ewald energy   TEWEN  =     -5702.87144138
  -Hartree energ DENC   =    -63911.86967208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55311332
  PAW double counting   =     84604.81772948   -92038.12159183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.50613150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.95478154 eV

  energy without entropy =    -1004.95478154  energy(sigma->0) =    -1004.95478154


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8560


 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 -86.5688       2 -54.1857       3 -52.7517       4 -54.9995       5 -55.1808
       6 -50.7716       7 -51.9559       8 -52.2816       9 -50.2517      10-103.9155
      11-104.6858      12-104.0007      13-105.3719      14-106.1459      15-104.7628
      16-105.3557      17-106.4940      18-105.5972      19-105.2612      20-105.5611
      21-105.4190      22-104.1807      23-105.8679      24 -85.3653      25 -85.5141
      26 -86.4590      27 -84.6378      28 -85.5537      29 -85.5782      30 -84.8146
      31 -84.0086      32 -86.7146      33 -85.5114      34 -85.2356      35 -84.2999
      36 -86.0215      37 -86.2030      38-126.3709      39-122.9053      40-125.6997
      41-125.1290      42-127.4814      43-125.5331      44-125.5884      45-123.3563
      46-122.4825      47-123.7743      48-127.4725      49-125.4744      50-125.4789
      51-125.5247      52-125.1283      53-126.3875      54-124.5223      55-124.7689
      56-124.0596      57-122.7196      58-126.3878      59-125.1765      60-127.2875
      61-125.3990      62-125.3147      63-123.7873      64-124.4521      65-124.9900
      66-125.5756      67-125.4270      68-125.7727      69-124.2843      70-125.4791
      71-127.4962      72-122.5414      73-126.3280      74-124.1830      75-123.1241
      76-125.0003      77-126.3868      78-126.7509      79-126.9445      80-122.6259
      81-126.1017      82-124.8738      83-124.5021      84-126.1087      85-123.8497
      86-124.9541      87-125.8570      88-125.6570      89-126.8167      90-124.2049
      91-125.1775      92-125.5998      93-123.0742      94-125.7117      95-127.0033
      96-125.5790      97-123.5968      98-124.1628      99-124.8884     100-126.1370
     101-124.5714     102-126.6727     103-126.8674     104-127.2590     105-122.2999
     106-123.9811     107-125.5910     108-125.3821     109-124.9296
 
 
 
 E-fermi :   0.2386     XC(G=0):  -6.6636     alpha+bet : -6.0992

 Fermi energy:         0.2385651321

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1377      1.00000
      2    -140.9464      1.00000
      3    -140.1350      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7056      1.00000
      8    -136.1831      1.00000
      9    -113.8849      1.00000
     10    -107.3191      1.00000
     11    -106.9722      1.00000
     12    -106.6928      1.00000
     13    -106.4204      1.00000
     14    -106.3860      1.00000
     15    -106.2400      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0032      1.00000
     22    -104.8253      1.00000
     23    -104.7383      1.00000
     24     -95.3795      1.00000
     25     -95.3563      1.00000
     26     -95.3371      1.00000
     27     -95.1848      1.00000
     28     -95.1708      1.00000
     29     -95.1405      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9301      1.00000
     43     -90.9196      1.00000
     44     -90.9120      1.00000
     45     -90.4030      1.00000
     46     -90.3975      1.00000
     47     -90.3877      1.00000
     48     -69.8143      1.00000
     49     -69.7926      1.00000
     50     -69.7756      1.00000
     51     -67.0773      1.00000
     52     -67.0405      1.00000
     53     -67.0254      1.00000
     54     -66.7306      1.00000
     55     -66.6892      1.00000
     56     -66.6807      1.00000
     57     -66.4481      1.00000
     58     -66.4172      1.00000
     59     -66.3978      1.00000
     60     -66.1770      1.00000
     61     -66.1571      1.00000
     62     -66.1533      1.00000
     63     -66.1207      1.00000
     64     -66.1174      1.00000
     65     -66.0635      1.00000
     66     -66.0002      1.00000
     67     -65.9946      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9335      1.00000
     71     -65.9099      1.00000
     72     -65.9097      1.00000
     73     -65.8963      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2904      1.00000
     82     -65.2488      1.00000
     83     -65.1701      1.00000
     84     -64.7760      1.00000
     85     -64.7423      1.00000
     86     -64.6761      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5135      1.00000
     91     -64.4704      1.00000
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    519       9.6530      0.00000
    520       9.7042      0.00000
 Fermi energy:         0.2385651321

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1375      1.00000
      2    -140.9464      1.00000
      3    -140.1351      1.00000
      4    -138.6849      1.00000
      5    -138.2181      1.00000
      6    -137.8888      1.00000
      7    -136.7056      1.00000
      8    -136.1831      1.00000
      9    -113.8053      1.00000
     10    -107.3191      1.00000
     11    -106.9722      1.00000
     12    -106.6928      1.00000
     13    -106.4203      1.00000
     14    -106.3860      1.00000
     15    -106.2401      1.00000
     16    -106.1961      1.00000
     17    -106.1765      1.00000
     18    -106.0855      1.00000
     19    -105.5860      1.00000
     20    -105.5090      1.00000
     21    -105.0032      1.00000
     22    -104.8253      1.00000
     23    -104.7383      1.00000
     24     -95.3794      1.00000
     25     -95.3562      1.00000
     26     -95.3370      1.00000
     27     -95.1848      1.00000
     28     -95.1708      1.00000
     29     -95.1405      1.00000
     30     -94.3723      1.00000
     31     -94.3562      1.00000
     32     -94.3264      1.00000
     33     -92.9581      1.00000
     34     -92.8986      1.00000
     35     -92.8386      1.00000
     36     -92.5063      1.00000
     37     -92.4023      1.00000
     38     -92.3888      1.00000
     39     -92.1762      1.00000
     40     -92.0736      1.00000
     41     -92.0641      1.00000
     42     -90.9301      1.00000
     43     -90.9196      1.00000
     44     -90.9120      1.00000
     45     -90.4030      1.00000
     46     -90.3975      1.00000
     47     -90.3877      1.00000
     48     -69.7777      1.00000
     49     -69.7249      1.00000
     50     -69.7096      1.00000
     51     -67.0773      1.00000
     52     -67.0408      1.00000
     53     -67.0254      1.00000
     54     -66.7306      1.00000
     55     -66.6893      1.00000
     56     -66.6807      1.00000
     57     -66.4481      1.00000
     58     -66.4172      1.00000
     59     -66.3978      1.00000
     60     -66.1770      1.00000
     61     -66.1571      1.00000
     62     -66.1533      1.00000
     63     -66.1207      1.00000
     64     -66.1174      1.00000
     65     -66.0635      1.00000
     66     -66.0002      1.00000
     67     -65.9946      1.00000
     68     -65.9522      1.00000
     69     -65.9441      1.00000
     70     -65.9336      1.00000
     71     -65.9100      1.00000
     72     -65.9097      1.00000
     73     -65.8964      1.00000
     74     -65.8536      1.00000
     75     -65.8501      1.00000
     76     -65.8234      1.00000
     77     -65.7666      1.00000
     78     -65.3324      1.00000
     79     -65.3131      1.00000
     80     -65.2978      1.00000
     81     -65.2904      1.00000
     82     -65.2488      1.00000
     83     -65.1701      1.00000
     84     -64.7760      1.00000
     85     -64.7423      1.00000
     86     -64.6761      1.00000
     87     -64.5898      1.00000
     88     -64.5547      1.00000
     89     -64.5145      1.00000
     90     -64.5135      1.00000
     91     -64.4704      1.00000
     92     -64.4147      1.00000
     93     -26.2357      1.00000
     94     -25.9276      1.00000
     95     -25.8124      1.00000
     96     -25.2546      1.00000
     97     -25.1129      1.00000
     98     -24.9990      1.00000
     99     -24.8978      1.00000
    100     -24.8571      1.00000
    101     -24.8256      1.00000
    102     -24.5789      1.00000
    103     -24.3762      1.00000
    104     -24.1186      1.00000
    105     -23.9107      1.00000
    106     -23.8886      1.00000
    107     -23.8002      1.00000
    108     -23.7053      1.00000
    109     -23.6767      1.00000
    110     -23.4114      1.00000
    111     -23.3601      1.00000
    112     -23.2503      1.00000
    113     -23.2077      1.00000
    114     -23.1687      1.00000
    115     -23.1264      1.00000
    116     -23.0916      1.00000
    117     -23.0534      1.00000
    118     -22.9633      1.00000
    119     -22.9256      1.00000
    120     -22.8546      1.00000
    121     -22.8224      1.00000
    122     -22.5963      1.00000
    123     -22.4440      1.00000
    124     -22.4127      1.00000
    125     -22.3162      1.00000
    126     -22.2905      1.00000
    127     -22.2720      1.00000
    128     -22.2636      1.00000
    129     -22.2349      1.00000
    130     -22.1720      1.00000
    131     -22.0872      1.00000
    132     -22.0338      1.00000
    133     -22.0227      1.00000
    134     -22.0145      1.00000
    135     -21.9365      1.00000
    136     -21.7823      1.00000
    137     -21.7657      1.00000
    138     -21.7534      1.00000
    139     -21.5855      1.00000
    140     -21.5532      1.00000
    141     -21.4926      1.00000
    142     -21.3584      1.00000
    143     -21.2589      1.00000
    144     -21.2295      1.00000
    145     -21.1335      1.00000
    146     -21.0692      1.00000
    147     -20.9935      1.00000
    148     -20.9204      1.00000
    149     -20.8462      1.00000
    150     -20.8023      1.00000
    151     -20.6841      1.00000
    152     -20.3755      1.00000
    153     -20.3193      1.00000
    154     -20.1215      1.00000
    155     -19.9466      1.00000
    156     -19.9349      1.00000
    157     -19.8342      1.00000
    158     -19.5748      1.00000
    159     -19.2411      1.00000
    160     -19.0803      1.00000
    161     -18.9422      1.00000
    162     -18.7336      1.00000
    163     -18.6336      1.00000
    164     -18.4816      1.00000
    165     -14.7971      1.00000
    166     -14.4051      1.00000
    167     -13.8564      1.00000
    168     -13.6197      1.00000
    169     -13.3362      1.00000
    170     -12.7857      1.00000
    171     -12.5718      1.00000
    172     -12.5162      1.00000
    173     -12.3139      1.00000
    174     -12.1427      1.00000
    175     -11.9129      1.00000
    176     -11.6556      1.00000
    177     -11.5175      1.00000
    178     -11.4658      1.00000
    179     -11.2549      1.00000
    180     -11.1839      1.00000
    181     -11.1317      1.00000
    182     -10.9381      1.00000
    183     -10.7752      1.00000
    184     -10.6859      1.00000
    185     -10.5799      1.00000
    186     -10.5271      1.00000
    187     -10.3265      1.00000
    188     -10.2641      1.00000
    189     -10.1715      1.00000
    190     -10.0719      1.00000
    191      -9.9524      1.00000
    192      -9.8732      1.00000
    193      -9.8234      1.00000
    194      -9.7401      1.00000
    195      -9.7062      1.00000
    196      -9.6344      1.00000
    197      -9.6010      1.00000
    198      -9.5179      1.00000
    199      -9.4095      1.00000
    200      -9.3307      1.00000
    201      -9.1511      1.00000
    202      -9.0936      1.00000
    203      -9.0152      1.00000
    204      -8.9483      1.00000
    205      -8.8757      1.00000
    206      -8.8542      1.00000
    207      -8.8405      1.00000
    208      -8.7727      1.00000
    209      -8.7360      1.00000
    210      -8.6505      1.00000
    211      -8.5904      1.00000
    212      -8.4940      1.00000
    213      -8.4238      1.00000
    214      -8.3755      1.00000
    215      -8.3166      1.00000
    216      -8.2581      1.00000
    217      -8.1192      1.00000
    218      -8.0772      1.00000
    219      -8.0535      1.00000
    220      -8.0276      1.00000
    221      -7.9347      1.00000
    222      -7.9222      1.00000
    223      -7.7932      1.00000
    224      -7.7424      1.00000
    225      -7.6788      1.00000
    226      -7.6170      1.00000
    227      -7.5754      1.00000
    228      -7.5440      1.00000
    229      -7.4577      1.00000
    230      -7.3900      1.00000
    231      -7.3386      1.00000
    232      -7.2915      1.00000
    233      -7.2703      1.00000
    234      -7.2462      1.00000
    235      -7.1234      1.00000
    236      -7.0720      1.00000
    237      -7.0485      1.00000
    238      -7.0055      1.00000
    239      -6.9744      1.00000
    240      -6.9379      1.00000
    241      -6.8373      1.00000
    242      -6.8186      1.00000
    243      -6.7472      1.00000
    244      -6.7232      1.00000
    245      -6.6787      1.00000
    246      -6.6342      1.00000
    247      -6.5497      1.00000
    248      -6.4951      1.00000
    249      -6.4680      1.00000
    250      -6.4167      1.00000
    251      -6.3576      1.00000
    252      -6.3468      1.00000
    253      -6.2699      1.00000
    254      -6.2583      1.00000
    255      -6.2339      1.00000
    256      -6.1978      1.00000
    257      -6.1800      1.00000
    258      -6.1617      1.00000
    259      -6.1198      1.00000
    260      -6.1024      1.00000
    261      -6.0605      1.00000
    262      -6.0552      1.00000
    263      -5.9995      1.00000
    264      -5.9701      1.00000
    265      -5.9228      1.00000
    266      -5.8850      1.00000
    267      -5.8689      1.00000
    268      -5.8305      1.00000
    269      -5.8025      1.00000
    270      -5.7875      1.00000
    271      -5.7383      1.00000
    272      -5.6926      1.00000
    273      -5.6877      1.00000
    274      -5.6624      1.00000
    275      -5.5951      1.00000
    276      -5.5765      1.00000
    277      -5.5494      1.00000
    278      -5.5334      1.00000
    279      -5.5192      1.00000
    280      -5.4871      1.00000
    281      -5.4724      1.00000
    282      -5.4433      1.00000
    283      -5.4217      1.00000
    284      -5.4086      1.00000
    285      -5.3879      1.00000
    286      -5.3278      1.00000
    287      -5.2942      1.00000
    288      -5.2613      1.00000
    289      -5.2163      1.00000
    290      -5.2101      1.00000
    291      -5.1817      1.00000
    292      -5.1735      1.00000
    293      -5.1297      1.00000
    294      -5.0968      1.00000
    295      -5.0569      1.00000
    296      -5.0515      1.00000
    297      -4.9909      1.00000
    298      -4.9682      1.00000
    299      -4.9536      1.00000
    300      -4.9297      1.00000
    301      -4.9196      1.00000
    302      -4.8993      1.00000
    303      -4.8873      1.00000
    304      -4.8708      1.00000
    305      -4.8036      1.00000
    306      -4.7508      1.00000
    307      -4.7213      1.00000
    308      -4.7051      1.00000
    309      -4.6154      1.00000
    310      -4.6023      1.00000
    311      -4.5849      1.00000
    312      -4.5564      1.00000
    313      -4.5387      1.00000
    314      -4.5113      1.00000
    315      -4.4606      1.00000
    316      -4.4398      1.00000
    317      -4.4069      1.00000
    318      -4.3931      1.00000
    319      -4.3769      1.00000
    320      -4.3507      1.00000
    321      -4.2946      1.00000
    322      -4.2786      1.00000
    323      -4.2575      1.00000
    324      -4.2059      1.00000
    325      -4.2026      1.00000
    326      -4.1810      1.00000
    327      -4.1568      1.00000
    328      -4.1459      1.00000
    329      -4.1239      1.00000
    330      -4.0812      1.00000
    331      -4.0346      1.00000
    332      -4.0167      1.00000
    333      -3.9281      1.00000
    334      -3.9034      1.00000
    335      -3.8509      1.00000
    336      -3.8461      1.00000
    337      -3.8075      1.00000
    338      -3.7999      1.00000
    339      -3.7814      1.00000
    340      -3.7434      1.00000
    341      -3.7284      1.00000
    342      -3.7089      1.00000
    343      -3.6527      1.00000
    344      -3.5832      1.00000
    345      -3.5496      1.00000
    346      -3.5293      1.00000
    347      -3.4989      1.00000
    348      -3.4592      1.00000
    349      -3.3919      1.00000
    350      -3.3139      1.00000
    351      -3.2818      1.00000
    352      -3.2315      1.00000
    353      -3.1970      1.00000
    354      -3.1848      1.00000
    355      -3.1287      1.00000
    356      -3.0894      1.00000
    357      -3.0490      1.00000
    358      -3.0268      1.00000
    359      -2.9851      1.00000
    360      -2.9223      1.00000
    361      -2.9063      1.00000
    362      -2.8719      1.00000
    363      -2.8303      1.00000
    364      -2.7895      1.00000
    365      -2.7418      1.00000
    366      -2.7138      1.00000
    367      -2.6961      1.00000
    368      -2.5682      1.00000
    369      -2.5301      1.00000
    370      -2.5005      1.00000
    371      -2.4358      1.00000
    372      -2.3023      1.00000
    373      -2.2679      1.00000
    374      -2.1428      1.00000
    375      -1.8283      1.00000
    376      -1.7195      1.00000
    377      -1.6832      1.00000
    378      -1.4531      1.00000
    379      -1.2743      1.00000
    380      -1.1212      1.00000
    381      -0.5895      1.00000
    382      -0.5570      1.00000
    383      -0.5324      1.00000
    384      -0.5121      1.00000
    385      -0.4980      1.00000
    386      -0.2158      1.00000
    387       3.2780      0.00000
    388       3.8062      0.00000
    389       3.8414      0.00000
    390       4.0310      0.00000
    391       4.3039      0.00000
    392       4.6017      0.00000
    393       4.6987      0.00000
    394       4.8668      0.00000
    395       4.9330      0.00000
    396       4.9960      0.00000
    397       5.0689      0.00000
    398       5.1995      0.00000
    399       5.2545      0.00000
    400       5.4029      0.00000
    401       5.4704      0.00000
    402       5.5062      0.00000
    403       5.5713      0.00000
    404       5.6006      0.00000
    405       5.7114      0.00000
    406       5.7387      0.00000
    407       5.8186      0.00000
    408       5.8310      0.00000
    409       5.8654      0.00000
    410       5.9088      0.00000
    411       5.9939      0.00000
    412       6.0470      0.00000
    413       6.0674      0.00000
    414       6.1108      0.00000
    415       6.1735      0.00000
    416       6.2071      0.00000
    417       6.2975      0.00000
    418       6.3330      0.00000
    419       6.4158      0.00000
    420       6.4339      0.00000
    421       6.4666      0.00000
    422       6.5243      0.00000
    423       6.5672      0.00000
    424       6.5825      0.00000
    425       6.6608      0.00000
    426       6.6750      0.00000
    427       6.7356      0.00000
    428       6.7888      0.00000
    429       6.8305      0.00000
    430       6.8505      0.00000
    431       6.8890      0.00000
    432       6.9497      0.00000
    433       6.9696      0.00000
    434       6.9892      0.00000
    435       7.0360      0.00000
    436       7.0529      0.00000
    437       7.0991      0.00000
    438       7.1587      0.00000
    439       7.1982      0.00000
    440       7.2215      0.00000
    441       7.2596      0.00000
    442       7.2919      0.00000
    443       7.3329      0.00000
    444       7.3620      0.00000
    445       7.3698      0.00000
    446       7.3944      0.00000
    447       7.4469      0.00000
    448       7.4519      0.00000
    449       7.4635      0.00000
    450       7.4777      0.00000
    451       7.5422      0.00000
    452       7.5652      0.00000
    453       7.5917      0.00000
    454       7.6473      0.00000
    455       7.6689      0.00000
    456       7.6820      0.00000
    457       7.7014      0.00000
    458       7.7255      0.00000
    459       7.7611      0.00000
    460       7.7897      0.00000
    461       7.8382      0.00000
    462       7.8490      0.00000
    463       7.8927      0.00000
    464       7.9161      0.00000
    465       7.9516      0.00000
    466       7.9694      0.00000
    467       7.9993      0.00000
    468       8.0167      0.00000
    469       8.0307      0.00000
    470       8.0646      0.00000
    471       8.0919      0.00000
    472       8.0990      0.00000
    473       8.1260      0.00000
    474       8.1507      0.00000
    475       8.2008      0.00000
    476       8.2335      0.00000
    477       8.2745      0.00000
    478       8.3065      0.00000
    479       8.3418      0.00000
    480       8.3588      0.00000
    481       8.4009      0.00000
    482       8.4215      0.00000
    483       8.4327      0.00000
    484       8.4465      0.00000
    485       8.4699      0.00000
    486       8.4936      0.00000
    487       8.5424      0.00000
    488       8.5967      0.00000
    489       8.6130      0.00000
    490       8.6263      0.00000
    491       8.6931      0.00000
    492       8.7060      0.00000
    493       8.7366      0.00000
    494       8.7747      0.00000
    495       8.8100      0.00000
    496       8.8493      0.00000
    497       8.8754      0.00000
    498       8.9332      0.00000
    499       8.9585      0.00000
    500       8.9828      0.00000
    501       9.0298      0.00000
    502       9.0650      0.00000
    503       9.0718      0.00000
    504       9.1089      0.00000
    505       9.1502      0.00000
    506       9.1806      0.00000
    507       9.2360      0.00000
    508       9.2670      0.00000
    509       9.2887      0.00000
    510       9.3118      0.00000
    511       9.3343      0.00000
    512       9.3999      0.00000
    513       9.4188      0.00000
    514       9.4501      0.00000
    515       9.5094      0.00000
    516       9.5240      0.00000
    517       9.5556      0.00000
    518       9.6092      0.00000
    519       9.6417      0.00000
    520       9.6931      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.020  16.007 -16.342   0.016   0.036   0.019   0.014   0.031
 16.007   3.759  -6.468  -0.004  -0.004  -0.002  -0.004  -0.003
-16.342  -6.468  15.988  -0.006   0.004   0.005  -0.005   0.004
  0.016  -0.004  -0.006 -73.168   0.004   0.007 -63.802   0.005
  0.036  -0.004   0.004   0.004 -73.187  -0.006   0.005 -63.817
  0.019  -0.002   0.005   0.007  -0.006 -73.172   0.007  -0.006
  0.014  -0.004  -0.005 -63.802   0.005   0.007 -55.683   0.006
  0.031  -0.003   0.004   0.005 -63.817  -0.006   0.006 -55.696
  0.016  -0.001   0.004   0.007  -0.006 -63.806   0.007  -0.005
  0.015   0.003   0.001   8.618  -0.022  -0.008   5.058  -0.023
  0.013  -0.006   0.016  -0.022   8.604   0.005  -0.023   5.045
  0.004  -0.005   0.009  -0.008   0.005   8.621  -0.009   0.006
  0.008   0.004  -0.008   0.013   0.001   0.024   0.012   0.001
  0.004   0.011  -0.016   0.026   0.017   0.001   0.023   0.015
 -0.010   0.004  -0.005  -0.016   0.034  -0.005  -0.014   0.030
 -0.007  -0.003   0.005   0.001   0.015   0.029   0.001   0.013
 -0.003  -0.001  -0.000  -0.020   0.001   0.010  -0.018   0.001
  0.000  -0.002  -0.006  -0.008  -0.001  -0.017  -0.007  -0.001
  0.013  -0.005  -0.019  -0.018  -0.016  -0.001  -0.015  -0.014
  0.013  -0.003  -0.007   0.010  -0.023   0.004   0.009  -0.019
  0.001   0.001   0.005  -0.001  -0.008  -0.019  -0.001  -0.007
  0.000  -0.000   0.004   0.015  -0.001  -0.007   0.014  -0.001
 -0.010  -0.006   0.004   0.003   0.001   0.003   0.001   0.000
 -0.031  -0.015   0.010   0.005   0.005   0.001   0.002   0.005
 -0.015  -0.003   0.001  -0.000   0.006  -0.003   0.001   0.002
  0.006   0.005  -0.003   0.001   0.002   0.005   0.000  -0.001
  0.003   0.003  -0.002  -0.002  -0.000   0.003  -0.001  -0.000
  0.001   0.000  -0.001  -0.001  -0.000   0.004  -0.001  -0.000
  0.000  -0.000  -0.000  -0.002   0.003   0.007  -0.002   0.003
 -0.002  -0.000   0.005   0.001   0.009  -0.001   0.000   0.007
  0.000   0.000   0.000  -0.005   0.001   0.002  -0.004   0.000
  0.001   0.000  -0.003  -0.001  -0.003   0.001  -0.001  -0.003
  0.001   0.000  -0.001  -0.007  -0.001  -0.003  -0.005  -0.001
 -0.001  -0.000   0.002  -0.005  -0.000  -0.001  -0.004  -0.000
 -0.002  -0.001  -0.001   0.002   0.000  -0.010   0.002   0.000
 -0.000   0.000  -0.000   0.005  -0.009  -0.013   0.005  -0.009
  0.005   0.003   0.002   0.001  -0.018   0.003  -0.000  -0.019
 -0.000   0.000   0.000   0.010   0.003  -0.004   0.011   0.002
 -0.003  -0.002  -0.001   0.003   0.009   0.001   0.003   0.009
 -0.002  -0.001  -0.001   0.014   0.003   0.007   0.015   0.003
  0.002   0.001   0.001   0.012   0.001   0.003   0.011   0.001
 pseudopotential strength for first ion, spin component:           2
-80.074  16.004 -16.304   0.021   0.037   0.019   0.019   0.032
 16.004   3.729  -6.566  -0.006  -0.005  -0.002  -0.006  -0.004
-16.304  -6.566  15.461   0.009   0.007   0.003   0.000   0.006
  0.021  -0.006   0.009 -73.121   0.027   0.021 -63.756   0.023
  0.037  -0.005   0.007   0.027 -73.130  -0.016   0.023 -63.765
  0.019  -0.002   0.003   0.021  -0.016 -73.122   0.017  -0.013
  0.019  -0.006   0.000 -63.756   0.023   0.017 -55.645   0.019
  0.032  -0.004   0.006   0.023 -63.765  -0.013   0.019 -55.654
  0.016  -0.001   0.004   0.017  -0.013 -63.758   0.014  -0.011
  0.031   0.006  -0.041   8.714   0.017   0.013   5.126   0.013
  0.017  -0.004   0.011   0.017   8.721  -0.008   0.013   5.133
  0.002  -0.005   0.018   0.013  -0.008   8.722   0.011  -0.007
  0.022  -0.005   0.011   0.011  -0.000   0.023   0.010  -0.000
  0.030  -0.007   0.018   0.028   0.022  -0.000   0.024   0.018
 -0.005  -0.001   0.005  -0.015   0.033  -0.006  -0.013   0.029
 -0.017   0.003  -0.006  -0.000   0.013   0.028  -0.000   0.012
 -0.001  -0.002   0.002  -0.024   0.000   0.012  -0.020   0.000
 -0.020   0.005  -0.004  -0.006   0.001  -0.018  -0.005   0.000
 -0.024   0.007  -0.013  -0.021  -0.023   0.001  -0.018  -0.022
  0.004   0.001  -0.003   0.009  -0.024   0.005   0.010  -0.021
  0.015  -0.003   0.004   0.001  -0.006  -0.019   0.000  -0.005
 -0.002   0.001   0.004   0.022   0.001  -0.010   0.021   0.001
  0.018  -0.002   0.003  -0.001  -0.001   0.015  -0.003  -0.001
  0.020  -0.006   0.006   0.012   0.026  -0.001   0.009   0.025
 -0.001  -0.000  -0.001  -0.006   0.011  -0.004  -0.004   0.008
 -0.012   0.002  -0.003  -0.001  -0.003   0.008  -0.001  -0.004
  0.006   0.003  -0.003  -0.021  -0.002   0.005  -0.019  -0.002
  0.001   0.000  -0.002  -0.002   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.003  -0.001   0.007  -0.002   0.000  -0.001  -0.002   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.002
  0.001   0.000  -0.004  -0.001  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.003  -0.001  -0.001  -0.001  -0.001  -0.001
 -0.001  -0.000   0.003  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.002   0.001   0.003  -0.000  -0.009   0.004  -0.000
 -0.000  -0.000   0.000   0.007  -0.004  -0.009   0.006  -0.003
  0.005   0.005  -0.001   0.007  -0.008   0.003   0.006  -0.007
 -0.000   0.000   0.001   0.007   0.005  -0.006   0.007   0.004
 -0.003  -0.003   0.001   0.003   0.004   0.003   0.003   0.004
 -0.001  -0.002   0.000   0.008   0.001   0.005   0.007   0.001
  0.002   0.002  -0.001   0.006  -0.000   0.003   0.005  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.036  -0.001  -0.144   0.004   0.038   0.154  -0.005  -0.041  -0.004   0.000   0.001  -0.022  -0.053  -0.005   0.018
  0.005  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.144   0.000   1.998   0.019  -0.010  -0.021  -0.020   0.011   0.001   0.000  -0.000   0.038   0.022  -0.022   0.001
  0.000   0.004   0.000   0.019   2.022   0.000  -0.020  -0.048  -0.001   0.000   0.002   0.000   0.002  -0.062   0.040   0.050
 -0.000   0.038  -0.000  -0.010   0.000   1.977   0.011  -0.001   0.001  -0.000   0.000   0.001  -0.003   0.001   0.006   0.041
 -0.001   0.154  -0.000  -0.021  -0.020   0.011   0.052   0.021  -0.012  -0.001  -0.001   0.000  -0.041  -0.024   0.024  -0.001
 -0.000  -0.005  -0.000  -0.020  -0.048  -0.001   0.021   0.082   0.001  -0.001  -0.002  -0.000  -0.002   0.068  -0.043  -0.054
  0.000  -0.041  -0.000   0.011  -0.001   0.001  -0.012   0.001   0.029   0.000  -0.000  -0.001   0.003  -0.001  -0.006  -0.045
  0.000  -0.004   0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.001
 -0.000  -0.022  -0.000   0.038   0.002  -0.003  -0.041  -0.002   0.003   0.001   0.000   0.000   2.000  -0.002  -0.000  -0.000
 -0.000  -0.053  -0.000   0.022  -0.062   0.001  -0.024   0.068  -0.001   0.001  -0.001   0.000  -0.002   2.000   0.004   0.006
  0.000  -0.005  -0.000  -0.022   0.040   0.006   0.024  -0.043  -0.006  -0.001   0.001   0.000  -0.000   0.004   1.998  -0.005
  0.000   0.018  -0.000   0.001   0.050   0.041  -0.001  -0.054  -0.045   0.000   0.001   0.001  -0.000   0.006  -0.005   1.999
  0.000   0.015  -0.000   0.026   0.009   0.008  -0.028  -0.010  -0.008   0.000   0.000   0.000  -0.003  -0.001  -0.003   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.003   0.002  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.002  -0.002
 -0.000   0.001   0.000   0.002   0.005  -0.001  -0.002  -0.005   0.001   0.000   0.000  -0.000   0.000  -0.002  -0.003   0.002
 -0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.003
  0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   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  -0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.002   0.000   0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000
 -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.005   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  -0.003  -0.004
 -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  -0.002
  0.000   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   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.994   0.001   0.145   0.031  -0.025  -0.158  -0.034   0.027   0.004   0.001  -0.001  -0.034  -0.065  -0.020   0.020
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.145  -0.000  -0.019  -0.003   0.007   0.024   0.005  -0.007  -0.000   0.000   0.000  -0.008   0.013  -0.005  -0.002
  0.000   0.031  -0.000  -0.003  -0.002   0.000   0.005   0.007  -0.001   0.000   0.001  -0.000  -0.002   0.036   0.009  -0.009
  0.000  -0.025  -0.000   0.007   0.000   0.003  -0.007  -0.001   0.001   0.000  -0.000   0.001   0.018  -0.003  -0.004   0.004
  0.000  -0.158   0.000   0.024   0.005  -0.007  -0.030  -0.007   0.006   0.001   0.000  -0.000   0.009  -0.014   0.006   0.003
 -0.000  -0.034   0.000   0.005   0.007  -0.001  -0.007  -0.013   0.001   0.000   0.000  -0.000   0.002  -0.039  -0.009   0.009
 -0.000   0.027  -0.000  -0.007  -0.001   0.001   0.006   0.001  -0.005  -0.000  -0.000   0.000  -0.019   0.004   0.004  -0.004
  0.000   0.004  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   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   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.034   0.000  -0.008  -0.002   0.018   0.009   0.002  -0.019  -0.000  -0.000   0.001   0.007  -0.002  -0.001   0.001
 -0.000  -0.065   0.000   0.013   0.036  -0.003  -0.014  -0.039   0.004   0.000   0.001  -0.000  -0.002   0.004  -0.001  -0.000
 -0.000  -0.020   0.000  -0.005   0.009  -0.004   0.006  -0.009   0.004  -0.000   0.000  -0.000  -0.001  -0.001   0.007   0.001
  0.000   0.020  -0.000  -0.002  -0.009   0.004   0.003   0.009  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001   0.007
 -0.000  -0.003   0.000  -0.032  -0.002   0.005   0.034   0.003  -0.005  -0.001  -0.000   0.000   0.001   0.000   0.001  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.001  -0.001
 -0.000   0.003  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.012  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.012  -0.000
  0.000  -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  -0.012
 -0.000   0.001  -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   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.002
 -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  -0.001  -0.002   0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -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   0.001  -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   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.3126: real time      0.3134
    STRESS:  cpu time      2.7753: real time      2.7825
    FORCOR:  cpu time      0.4205: real time      0.4217
    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   992.76637   992.76637   992.76637
  Ewald     185.40238 -2478.61065 -3410.00676 -1637.63935  -380.14599 -2989.29179
  Hartree 23054.65385 20886.23841 19970.99873 -1553.74857  -339.87550 -2882.70438
  E(xc)   -4580.21232 -4580.16258 -4579.10537     0.02624     0.22332    -0.26366
  Local  -38619.17902-33792.57530-31943.23665  3192.62968   719.47410  5872.55659
  n-local   440.87307   425.10009   412.70613     0.00494    -2.28825     2.70136
  augment  3755.28295  3755.59230  3757.14013     0.31102     0.19704    -0.61367
  Kinetic 14770.92856 14792.40898 14798.71572    -1.76729     2.19220    -2.98977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51583     0.75762    -0.02169    -0.18333    -0.22307    -0.60531
  in kB       0.35844     0.52645    -0.01507    -0.12739    -0.15501    -0.42061
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.72
      direct lattice vectors                 reciprocal lattice vectors
    13.853292214  0.127642653  0.076102852     0.071798753  0.041938852 -0.000030030
    -6.812926503 11.663543585 -0.133110272    -0.000789963  0.085284448  0.000757524
     0.079157136 -0.125351624 14.195023308    -0.000392338  0.000574889  0.070454489

  length of vectors
    13.854089269 13.508217308 14.195797463     0.083150039  0.085291471  0.070457927


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+03 0.270E+03 -.834E+03   0.629E+03 -.264E+03 0.835E+03   0.668E+00 -.562E+01 -.159E+01
   0.234E+03 -.750E+02 0.268E+03   -.233E+03 0.790E+02 -.261E+03   -.931E+00 -.416E+01 -.680E+01
   -.217E+02 -.294E+03 -.252E+03   0.232E+02 0.302E+03 0.260E+03   -.146E+01 -.867E+01 -.767E+01
   -.141E+03 -.280E+03 0.224E+03   0.140E+03 0.283E+03 -.222E+03   0.930E+00 -.247E+01 -.131E+01
   0.249E+03 0.166E+03 0.913E+02   -.247E+03 -.169E+03 -.946E+02   -.114E+01 0.237E+01 0.310E+01
   -.422E+02 -.244E+03 -.254E+03   0.402E+02 0.243E+03 0.254E+03   0.207E+01 0.310E+00 -.703E+00
   0.338E+03 0.766E+02 -.234E+03   -.329E+03 -.860E+02 0.231E+03   -.911E+01 0.948E+01 0.268E+01
   -.113E+02 0.322E+03 0.285E+03   0.198E+01 -.316E+03 -.276E+03   0.947E+01 -.601E+01 -.886E+01
   -.320E+02 0.355E+03 0.226E+03   0.324E+02 -.354E+03 -.224E+03   -.535E+00 -.603E+00 -.190E+01
   -.201E+03 -.136E+03 0.979E+02   0.201E+03 0.128E+03 -.996E+02   0.610E+00 0.760E+01 0.170E+01
   0.978E+01 0.261E+03 0.250E+03   -.679E+00 -.264E+03 -.245E+03   -.896E+01 0.356E+01 -.529E+01
   -.260E+03 0.644E+02 -.314E+03   0.260E+03 -.675E+02 0.307E+03   0.523E+00 0.316E+01 0.738E+01
   0.140E+01 -.274E+03 -.193E+03   -.573E+01 0.270E+03 0.196E+03   0.419E+01 0.392E+01 -.265E+01
   -.158E+02 0.222E+03 0.224E+03   0.109E+02 -.221E+03 -.224E+03   0.496E+01 -.867E+00 0.268E+00
   -.204E+03 -.233E+03 0.162E+03   0.203E+03 0.229E+03 -.165E+03   0.108E+01 0.413E+01 0.295E+01
   0.193E+02 0.285E+03 0.248E+03   -.163E+02 -.290E+03 -.249E+03   -.314E+01 0.437E+01 0.155E+01
   -.955E+02 0.281E+02 -.234E+03   0.934E+02 -.288E+02 0.239E+03   0.213E+01 0.643E+00 -.526E+01
   -.317E+03 0.147E+03 -.188E+03   0.317E+03 -.149E+03 0.182E+03   0.147E-01 0.142E+01 0.616E+01
   0.264E+03 -.230E+02 0.273E+03   -.265E+03 0.258E+02 -.262E+03   0.946E+00 -.274E+01 -.109E+02
   0.240E+03 -.721E+02 0.108E+03   -.239E+03 0.775E+02 -.114E+03   -.938E+00 -.524E+01 0.631E+01
   -.503E+02 -.300E+03 -.184E+03   0.387E+02 0.300E+03 0.187E+03   0.116E+02 0.194E+00 -.280E+01
   0.159E+03 0.198E+03 -.145E+03   -.161E+03 -.190E+03 0.149E+03   0.263E+01 -.800E+01 -.376E+01
   -.191E+02 -.292E+03 -.217E+03   0.232E+02 0.291E+03 0.213E+03   -.404E+01 0.109E+01 0.397E+01
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 -----------------------------------------------------------------------------------------------
   -.218E+02 -.494E+01 0.188E+02   -.782E-13 0.853E-12 0.142E-12   0.223E+02 0.490E+01 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69675      3.75588      9.31427         0.072806     -0.056244      0.095149
     -1.28886      2.57441     12.54471        -0.098399     -0.150061      0.001665
     12.25067      2.85336      1.48491         0.003487     -0.056932     -0.129320
      3.12144      7.68363      7.84889        -0.105348      0.088951      0.020290
      3.99572      3.85149      6.25063         0.044066      0.079780     -0.197951
     -1.24478     10.37190     10.94547         0.089235      0.007681     -0.019949
      5.16345      9.16663      1.39921        -0.007525      0.069540     -0.118686
      8.33440      1.38967      3.09317         0.134104     -0.021475      0.028641
      8.66708      8.85862     12.81572        -0.177748      0.017724     -0.096034
     -3.71310     11.34813     12.81705        -0.064687     -0.003977      0.008842
      5.59344      8.80161     12.57429         0.134114      0.023361     -0.139051
      8.34457      9.14701      1.54256        -0.014983      0.018326      0.021348
      1.50739      2.73613      1.63553        -0.136407     -0.066895     -0.006996
     -1.39582      5.13330      7.70486        -0.023812      0.003365     -0.007202
      9.80812      4.08825      3.23782        -0.016910     -0.013153      0.024312
      5.37839      1.28481      3.04447        -0.083747     -0.072111      0.045071
      1.73824      5.04624     10.99487         0.006718     -0.016823     -0.019596
      8.64768      1.14409      6.11324         0.014676      0.001951      0.009633
     -1.38641     10.47993      7.88689         0.023007      0.020798      0.023741
      5.34875      6.77811      3.22972        -0.027260      0.093134     -0.023600
      1.77861     10.45691     10.94852         0.058710      0.031890      0.015797
     -2.73705      7.74830     10.84747         0.050037      0.005688     -0.042948
      8.57101      6.44870      6.42796         0.035110     -0.001249      0.007631
     -1.33920      5.04642     10.92519        -0.152077     -0.013664      0.102366
      5.59301      1.33851      6.28551         0.230851     -0.240347      0.322310
      5.52033      6.59590      6.41177         0.176340      0.132855      0.098753
     -2.94684      7.73284      7.71255        -0.145117     -0.108607      0.010009
      3.81470      3.96560      3.15031        -0.128054     -0.268643     -0.114225
      3.20809      7.73133     11.01203         0.087071      0.544625      0.103553
     10.18225      3.90270      6.33605        -0.018845      0.079508     -0.007680
      2.98024      0.03344      1.82286         0.057873      0.167188     -0.132568
      1.67891      5.04306      7.73575        -0.117497      0.313080      0.092281
      1.73359     10.30621      7.73164         0.324922     -0.027405      0.112374
      1.79639      2.48254     12.64471        -0.172512      0.269069      0.345094
      8.34967      6.65602      3.21825         0.116636      0.041409      0.105617
     11.03054      0.00075     12.51687         0.094504     -0.024034      0.047669
     10.72391      0.27909      1.32613         0.251873     -0.099622     -0.197113
     11.96291      1.17133      1.42992        -0.024024      0.001823     -0.004032
     -1.33679      8.75153     10.76941        -0.023491     -0.022866     -0.020379
      0.07965      5.25105     11.45137         0.052756      0.008038      0.029431
     -1.91346      6.69916      7.19198         0.028722      0.003363     -0.016019
      2.24675      6.43011      7.27864        -0.102817     -0.240508      0.002811
      7.03122      1.56149      6.73135        -0.185920      0.006918     -0.036290
      5.20034     10.55273     12.25538        -0.008658      0.001812     -0.020890
      6.67029      9.62143      1.59709         0.003185      0.003093      0.015537
     -5.10092     10.35362     12.85644         0.039988      0.026351      0.021753
      8.50036      2.96827      3.25480         0.008444      0.031217      0.001465
      4.91873      5.15774      6.52887        -0.069500     -0.111456     -0.024746
      4.73526      2.88707      2.61458        -0.115800      0.205471      0.048832
      2.33867      8.87471     11.49242         0.174697     -0.284362     -0.065006
      0.28513     10.06142      7.40157        -0.250888     -0.035210     -0.046136
      9.16973      4.89101      6.95214         0.025830     -0.028176      0.001146
      0.27269      2.26642     12.26364         0.074649     -0.010945     -0.044030
      2.03533      1.19461      2.19360         0.025194     -0.044127      0.012240
      6.93629      6.34880      2.69714        -0.058887     -0.029053     -0.036601
     11.08567      3.51166      2.27401        -0.050755      0.026858      0.023699
     -2.33711     10.91066     11.95969        -0.011346      0.009006      0.000802
     -1.83728      3.65901     11.47470         0.009419      0.124999     -0.092039
     11.50910      3.99303      7.09918         0.034795      0.013433      0.019254
      4.64133      7.50029      7.33026         0.186292     -0.099421     -0.093794
      4.97328      0.10005      6.88280         0.043605      0.148933     -0.085702
      4.66215      7.92092     11.33391        -0.163465     -0.064428     -0.060621
      4.64319      8.13931      2.50767         0.000771     -0.094725      0.054216
      4.18959      0.07545      2.76412         0.055687      0.027492      0.034922
     -4.24869      7.58811      6.90579         0.074982      0.035775      0.031205
      2.30689      3.62983     11.77734         0.015585      0.035859     -0.039169
      2.43430      3.92867      2.53140         0.234758      0.084117      0.109170
      3.02109     11.60141     11.48592        -0.123572     -0.016139     -0.087808
      8.72791      8.08477      2.91409        -0.024382     -0.038466      0.002370
      2.34970     11.46311      6.98485        -0.017010     -0.021008      0.013998
      2.57428      3.98687      7.04629         0.058750     -0.124369     -0.020128
     -4.08527      8.18804     11.72326         0.027146      0.004573      0.010012
      9.51205      0.86405      1.97759        -0.267830      0.133289      0.162801
     -0.15294      2.93316      1.97274         0.103180      0.011043      0.039872
      0.23299     10.79591     11.46982        -0.082345      0.006097      0.012553
     -2.26990      6.10698     11.40998         0.051209     -0.049625     -0.014868
      0.28995      4.90847      7.19306         0.092138     -0.037178     -0.008384
      2.52198      9.02334      7.21108        -0.030885      0.048403      0.030132
      4.75198      2.56816      6.85952        -0.039538      0.041871      0.062988
      7.19922      8.46322     12.25468         0.008577      0.026262      0.028273
      4.19922     10.56032      1.70550         0.001298     -0.012936      0.020134
      2.53580      1.24999     12.28471         0.140102     -0.255076     -0.074017
      9.33318      5.65514      2.63159        -0.025011      0.017734     -0.010897
      6.89566      6.59934      7.01781        -0.256484     -0.003356     -0.056259
      6.94054      0.98540      2.44177        -0.005086     -0.021470     -0.036851
     -2.39460      9.12373      7.46578         0.037838      0.091375     -0.009226
      2.68328      6.40041     11.49542        -0.091564     -0.218462      0.071512
      4.38575      5.34543      3.03915         0.020499      0.058243      0.031294
     11.73707      1.34295     12.25519         0.061999      0.112320      0.012831
     -4.54442     10.39825      1.91338        -0.056317     -0.122419      0.003518
      9.67125      2.48249      6.50292        -0.009204     -0.041711     -0.002192
     -1.59945      3.03178     14.02349         0.019238      0.019448      0.070102
     -1.45076     11.04444      9.47133         0.008893      0.010148     -0.024791
     -1.31141      4.90096      9.41664         0.023771      0.007824     -0.094297
      3.08245      7.67608      9.43542        -0.021343     -0.033703      0.005049
      5.45662      1.41502      4.80019        -0.032788      0.033176     -0.292503
      4.85874      8.58588     14.10881        -0.021962      0.010293      0.180067
      3.48383      0.24664      0.39991        -0.021281      0.001830      0.125334
     10.42967      4.26600      4.88169         0.004115      0.004644     -0.001932
      5.39057      7.06609      4.99810         0.004596     -0.000851      0.074712
     -3.23866      7.43133      9.16654         0.004946      0.006343     -0.019400
      1.79138      4.90458      9.22930         0.001411      0.002966     -0.013203
      3.60878      3.68899      4.70528        -0.002760     -0.018283      0.129825
     10.41393      0.08395     13.98289        -0.008932     -0.023936      0.079534
      8.79601      8.36392      0.09986         0.007786     -0.042924      0.061859
      8.64849      0.64345      4.47979        -0.009857      0.003272     -0.047397
      2.02480     10.40802      9.21030        -0.033196     -0.005642     -0.128989
      1.85934      2.87611     14.11379        -0.015213     -0.059341     -0.285151
      8.32083      6.45821      4.74300        -0.019950     -0.002223     -0.110734
 -----------------------------------------------------------------------------------
    total drift:                                0.464660     -0.038115     -0.439743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.95478154 eV

  energy  without entropy=    -1004.95478154  energy(sigma->0) =    -1004.95478154
 
 d Force = 0.2768634E-08[ 0.278E-08, 0.275E-08]  d Energy =-0.3733367E-05 0.374E-05
 d Force =-0.9173293E-06[-0.917E-06,-0.917E-06]  d Ewald  =-0.9224177E-06 0.509E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3143: real time      2.3202


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.51583     -0.18481     -0.60531
     -0.18333      0.75762     -0.22368
     -0.60535     -0.22307     -0.02169
  FORCES: max atom, RMS     0.561178    0.171050
  FORCE total and by dimension    1.785811    0.544625
  Stress total and by dimension    1.319451    0.757621


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time     47.2875: real time     47.4647
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56663. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7464. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3467.610
                            User time (sec):     3435.268
                          System time (sec):       32.342
                         Elapsed time (sec):     3477.645
  
                   Maximum memory used (kb):      362528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3403377
                          Major page faults:            0
                 Voluntary context switches:        48591
