 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.23  07:48:53
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   NELMDL = 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
   POTIM = 0.2
   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  0.555  0.379  0.636-
   2  0.328  0.436  0.773-  87 1.57 102 1.62  66 1.63  40 1.63   8 3.10
   3  0.663  0.104  0.438-  91 1.56 106 1.62  70 1.64  43 1.64   9 3.05
   4  0.335  0.898  0.562-  86 1.56  93 1.62  61 1.64  51 1.64   6 3.06
   5  0.671  0.562  0.224-  88 1.57 100 1.62  63 1.63  55 1.63   7 3.08
   6  0.114  0.673  0.555-  65 1.59  41 1.60 101 1.60  86 1.67   4 3.06
   7  0.443  0.341  0.229-  67 1.59 103 1.61  49 1.61  88 1.65   5 3.08
   8  0.557  0.658  0.768-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.10
   9  0.885  0.326  0.445-  59 1.59  52 1.61  99 1.61  91 1.67   3 3.05
  10  0.227  0.997  0.895-  82 1.72  46 1.74  57 1.74  98 1.74
  11  0.000  0.228  0.891-  92 1.72  89 1.73  58 1.73  53 1.76
  12  0.771  0.767  0.897-  62 1.68  80 1.74  44 1.76  97 1.77
  13  1.000  0.772  0.109- 105 1.72  90 1.73  69 1.73  45 1.75
  14  0.229  0.232  0.098-  67 1.68  74 1.74  54 1.76 108 1.76
  15  0.773  0.002  0.105-  81 1.72  38 1.74 104 1.74  73 1.74
  16  0.108  0.442  0.559-  59 1.69  41 1.71  77 1.77  94 1.78
  17  0.554  0.658  0.561-  95 1.70  60 1.75  42 1.76  78 1.76
  18  0.888  0.324  0.230-  99 1.69  56 1.74  83 1.74  47 1.77
  19  0.438  0.108  0.234-  49 1.69  64 1.72  85 1.75  96 1.79
  20  0.562  0.892  0.766-  50 1.70  68 1.72  75 1.75 107 1.79
  21  0.113  0.675  0.771- 101 1.69  72 1.73  76 1.74  39 1.77
  22  0.891  0.558  0.441-  65 1.69  52 1.71  84 1.78 109 1.78
  23  0.441  0.341  0.435- 103 1.69  71 1.74  79 1.76  48 1.77
  24  0.003  0.227  0.110-  56 1.52  74 1.52  92 1.53  38 1.54
  25  0.342  0.902  0.776-  75 1.51  39 1.51  57 1.51  93 1.57
  26  0.111  0.443  0.778-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.440  0.104  0.442-  79 1.50  96 1.51  61 1.55  43 1.56
  28  0.776  0.770  0.111-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.672  0.566  0.438-  84 1.50  60 1.52  48 1.53 100 1.56
  30  0.225  0.997  0.103-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.324  0.432  0.560-  77 1.50  71 1.52  42 1.52 102 1.56
  32  0.557  0.895  0.556-  78 1.50 107 1.51  70 1.55  51 1.56
  33  0.659  0.099  0.224-  85 1.51  47 1.51  73 1.52 106 1.57
  34  0.997  0.772  0.890-  72 1.52  80 1.52 105 1.53  46 1.54
  35  0.890  0.557  0.222- 109 1.50  83 1.51  69 1.52  55 1.58
  36  0.775  0.002  0.895-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.224  0.229  0.887-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.908  0.106  0.132-  24 1.54  15 1.74
  39  0.249  0.784  0.799-  25 1.51  21 1.77
  40  0.227  0.457  0.810-  26 1.58   2 1.63
  41  0.156  0.583  0.544-   6 1.60  16 1.71
  42  0.414  0.554  0.543-  31 1.52  17 1.76
  43  0.560  0.127  0.467-  27 1.56   3 1.64
  44  0.810  0.912  0.896-  36 1.53  12 1.76
  45  0.892  0.798  0.144-  28 1.52  13 1.75
  46  0.092  0.892  0.867-  34 1.54  10 1.74
  47  0.751  0.217  0.200-  33 1.51  18 1.77
  48  0.582  0.443  0.456-  29 1.53  23 1.77
  49  0.483  0.248  0.237-   7 1.61  19 1.69
  50  0.516  0.751  0.765-   8 1.61  20 1.70
  51  0.438  0.874  0.533-  32 1.56   4 1.64
  52  0.843  0.417  0.455-   9 1.61  22 1.71
  53  0.107  0.200  0.855-  37 1.52  11 1.76
  54  0.190  0.088  0.099-  30 1.53  14 1.76
  55  0.773  0.542  0.189-  35 1.58   5 1.63
  56  0.983  0.313  0.158-  24 1.52  18 1.74
  57  0.323  0.991  0.821-  25 1.51  10 1.74
  58  0.020  0.348  0.835-  26 1.52  11 1.73
  59  0.984  0.347  0.512-   9 1.59  16 1.69
  60  0.638  0.648  0.476-  29 1.52  17 1.75
  61  0.361  0.017  0.514-  27 1.55   4 1.64
  62  0.651  0.685  0.842-   8 1.59  12 1.68
  63  0.686  0.676  0.174-  28 1.56   5 1.63
  64  0.323  0.028  0.167-  30 1.52  19 1.72
  65  0.014  0.653  0.489-   6 1.59  22 1.69
  66  0.312  0.321  0.822-  37 1.56   2 1.63
  67  0.350  0.313  0.154-   7 1.59  14 1.68
  68  0.677  0.973  0.832-  36 1.52  20 1.72
  69  0.981  0.652  0.165-  35 1.52  13 1.73
  70  0.637  0.983  0.485-  32 1.55   3 1.64
  71  0.356  0.349  0.520-  31 1.52  23 1.74
  72  0.018  0.685  0.844-  34 1.52  21 1.73
  73  0.678  0.009  0.180-  33 1.52  15 1.74
  74  0.114  0.238  0.142-  24 1.52  14 1.74
  75  0.456  0.920  0.801-  25 1.51  20 1.75
  76  0.114  0.552  0.800-  26 1.51  21 1.74
  77  0.213  0.410  0.523-  31 1.50  16 1.77
  78  0.560  0.788  0.539-  32 1.50  17 1.76
  79  0.435  0.210  0.455-  27 1.50  23 1.76
  80  0.887  0.760  0.856-  34 1.52  12 1.74
  81  0.758  0.870  0.123-  28 1.51  15 1.72
  82  0.241  0.128  0.877-  37 1.51  10 1.72
  83  0.889  0.449  0.201-  35 1.51  18 1.74
  84  0.783  0.588  0.474-  29 1.50  22 1.78
  85  0.545  0.081  0.197-  33 1.51  19 1.75
  86  0.221  0.800  0.526-   4 1.56   6 1.67
  87  0.446  0.538  0.798-   2 1.57   8 1.65
  88  0.554  0.460  0.196-   5 1.57   7 1.65
  89  0.873  0.114  0.861-  36 1.52  11 1.73
  90  0.127  0.887  0.139-  30 1.52  13 1.73
  91  0.776  0.201  0.475-   3 1.56   9 1.67
  92  0.007  0.248  0.007-  24 1.53  11 1.72
  93  0.342  0.923  0.670-  25 1.57   4 1.62
  94  0.097  0.413  0.678-  26 1.50  16 1.78
  95  0.596  0.645  0.667-   8 1.61  17 1.70
  96  0.409  0.053  0.348-  27 1.51  19 1.79
  97  0.755  0.727  0.014-  28 1.51  12 1.77
  98  0.259  0.980  0.007-  30 1.54  10 1.74
  99  0.913  0.312  0.341-   9 1.61  18 1.69
 100  0.684  0.588  0.332-  29 1.56   5 1.62
 101  0.085  0.685  0.660-   6 1.60  21 1.69
 102  0.311  0.408  0.665-  31 1.56   2 1.62
 103  0.404  0.360  0.328-   7 1.61  23 1.69
 104  0.741  0.017  0.992-  36 1.54  15 1.74
 105  0.992  0.752  0.993-  34 1.53  13 1.72
 106  0.657  0.079  0.330-  33 1.57   3 1.62
 107  0.590  0.943  0.651-  32 1.51  20 1.79
 108  0.246  0.275  0.983-  37 1.51  14 1.76
 109  0.903  0.588  0.322-  35 1.50  22 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7345601799
 B/A-ratio  =     0.9981317329
 C/A-ratio  =     1.0660307600
 COS(alpha) =     0.0040116082
 COS(beta)  =     0.0103484937
 COS(gamma) =     0.5085259091
  
  Lattice vectors:
  
 A1 = (  -6.9163282515, -11.8658354002,  -0.0670604855)
 A2 = ( -13.7086510340,  -0.0786223284,  -0.0255785689)
 A3 = (  -0.0309905485,  -0.0745696431, -14.6412409340)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2373.5854

  direct lattice vectors                    reciprocal lattice vectors
    13.708651034  0.078622328  0.025578569     0.072707026  0.041898354 -0.000367290
    -6.792322782 11.787213072  0.041481917    -0.000484171  0.084560207 -0.000429651
     0.030990548  0.074569643 14.641240934    -0.000125649 -0.000312775  0.068302081

  length of vectors
    13.708900354 13.604255273 14.641463627     0.083916140  0.084562685  0.068302912

  position of ions in fractional coordinates (direct lattice)
     0.554514226  0.379054739  0.636113648
     0.328253263  0.436169473  0.772520070
     0.663142885  0.103602176  0.438220457
     0.334823978  0.897664973  0.561754236
     0.670993019  0.561524158  0.223874087
     0.113577139  0.673498212  0.555342922
     0.442879902  0.341249000  0.229110259
     0.556625148  0.658412352  0.768067120
     0.884772775  0.325709781  0.445354747
     0.226641855  0.996681199  0.895076705
     0.000498420  0.227660120  0.891300241
     0.771009066  0.767392215  0.897379839
     0.999503021  0.772259537  0.108661598
     0.229385667  0.231906201  0.098493199
     0.773139402  0.002484900  0.104741037
     0.107647534  0.441673320  0.558864626
     0.554483750  0.658257357  0.561217429
     0.887861459  0.324325125  0.230192736
     0.438291404  0.107653928  0.234020202
     0.561529041  0.891962126  0.765761576
     0.112510492  0.675028471  0.770656742
     0.891104533  0.558351857  0.441109781
     0.440706904  0.341068788  0.434557647
     0.003357308  0.226677201  0.109985953
     0.341720470  0.901945750  0.775550627
     0.111367899  0.442778818  0.777742756
     0.440359400  0.104232828  0.442063154
     0.775716426  0.770355443  0.110762693
     0.671851668  0.565544755  0.437645818
     0.224834712  0.996859962  0.103327203
     0.324167442  0.432253196  0.559552382
     0.557106644  0.895063320  0.556060801
     0.658559780  0.098953208  0.223977483
     0.996817966  0.772131057  0.889833205
     0.889720644  0.557395091  0.222420952
     0.775078351  0.002380980  0.895309320
     0.223789544  0.229069961  0.887049691
     0.908447510  0.106196879  0.131893205
     0.249458410  0.783500399  0.798739330
     0.227492635  0.457055211  0.809545062
     0.155931257  0.583366277  0.543989747
     0.414476901  0.554455979  0.542639133
     0.560381733  0.127273856  0.466538046
     0.809686246  0.911546832  0.896205125
     0.891864242  0.798272516  0.143587320
     0.091868303  0.892304882  0.867373553
     0.750950420  0.217211513  0.200468671
     0.581795181  0.442694586  0.455874633
     0.482830052  0.248063352  0.236790630
     0.516024439  0.751239170  0.765421703
     0.437620719  0.874408297  0.533049068
     0.843037115  0.416602853  0.454941182
     0.107016905  0.200350930  0.855326669
     0.190124654  0.087590801  0.099477296
     0.773342989  0.541669441  0.189485040
     0.982659161  0.313453554  0.157784277
     0.323048717  0.991317507  0.820523492
     0.020102135  0.348389570  0.835063743
     0.983987330  0.346837854  0.512114396
     0.637877670  0.647828929  0.475623300
     0.360701510  0.017376551  0.513871826
     0.650767427  0.684755968  0.841926091
     0.686456929  0.676028099  0.174136370
     0.322548392  0.028407270  0.167346872
     0.013665062  0.652884268  0.489434955
     0.312422384  0.321373137  0.822188046
     0.349900389  0.312656546  0.153977484
     0.677422972  0.972602936  0.831666722
     0.980859435  0.651943272  0.165113860
     0.636853613  0.983342887  0.485174846
     0.356279060  0.349114741  0.519940972
     0.017906799  0.684580326  0.843943075
     0.677769252  0.009334012  0.179889140
     0.114022224  0.238429475  0.141633426
     0.455845811  0.919788625  0.801244014
     0.114316968  0.552024988  0.800280108
     0.212684525  0.410198242  0.523425617
     0.560084480  0.788229705  0.539363233
     0.434680797  0.210295542  0.454532957
     0.886640837  0.760012161  0.856485470
     0.758088109  0.870456338  0.123225001
     0.240805364  0.128323807  0.877158934
     0.888503995  0.448691385  0.201027429
     0.783414983  0.588060170  0.474035677
     0.544544323  0.080894768  0.197398051
     0.221231090  0.799552777  0.525982211
     0.446136686  0.537661186  0.798300717
     0.554070814  0.459951721  0.196278778
     0.873342623  0.113607696  0.861262880
     0.126519871  0.886504178  0.138843639
     0.776422897  0.200647364  0.475388560
     0.007437023  0.248342256  0.007219436
     0.342236222  0.922818234  0.669973672
     0.096873843  0.413187344  0.678179669
     0.595844280  0.644744786  0.667383500
     0.408815135  0.053069689  0.348143790
     0.754740068  0.726932264  0.013934159
     0.258646341  0.979933373  0.007018510
     0.913012635  0.312126772  0.341228691
     0.683614996  0.587867555  0.332202859
     0.085297319  0.685219203  0.659821317
     0.311381988  0.407564675  0.664688731
     0.403940357  0.359787355  0.328239611
     0.741129861  0.016906292  0.992314686
     0.991765438  0.751710810  0.992795301
     0.657227551  0.079176532  0.329809957
     0.590376517  0.943138255  0.650663861
     0.246017917  0.275353716  0.983087250
     0.903181803  0.587884837  0.321810803

  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)
     0.072707026  0.041898354 -0.000367290     1.000000000 -0.000000000 -0.000000000
    -0.000484171  0.084560207 -0.000429651     0.000000000  1.000000000  0.000000000
    -0.000125649 -0.000312775  0.068302081     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083916140  0.084562685  0.068302912

  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 =   2782   max aug-charges    IRDMAX=  10064
   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  10.19, 10.26, 10.22 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.37, 20.53, 20.44 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.  27.38 27.17 29.24*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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    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 = 0.31E+47 mass=  -0.429E-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.               =      21.78       146.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.125360  2.126621 17.230885  1.266434
  Thomas-Fermi vector in A             =   2.262036
 
 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 :     2373.59
      direct lattice vectors                 reciprocal lattice vectors
    13.708651034  0.078622328  0.025578569     0.072707026  0.041898354 -0.000367290
    -6.792322782 11.787213072  0.041481917    -0.000484171  0.084560207 -0.000429651
     0.030990548  0.074569643 14.641240934    -0.000125649 -0.000312775  0.068302081

  length of vectors
    13.708900354 13.604255273 14.641463627     0.083916140  0.084562685  0.068302912


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2372.38
      direct lattice vectors                 reciprocal lattice vectors
    13.706117633  0.078411565  0.025701766     0.072721074  0.041905167 -0.000367402
    -6.791202371 11.785627444  0.041253159    -0.000483028  0.084572276 -0.000428423
     0.031123009  0.074333489 14.638598631    -0.000126319 -0.000311909  0.068314402

  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) 
   0.55451423  0.37905474  0.63611365
   0.32825326  0.43616947  0.77252007
   0.66314289  0.10360218  0.43822046
   0.33482398  0.89766497  0.56175424
   0.67099302  0.56152416  0.22387409
   0.11357714  0.67349821  0.55534292
   0.44287990  0.34124900  0.22911026
   0.55662515  0.65841235  0.76806712
   0.88477277  0.32570978  0.44535475
   0.22664185  0.99668120  0.89507670
   0.00049842  0.22766012  0.89130024
   0.77100907  0.76739222  0.89737984
   0.99950302  0.77225954  0.10866160
   0.22938567  0.23190620  0.09849320
   0.77313940  0.00248490  0.10474104
   0.10764753  0.44167332  0.55886463
   0.55448375  0.65825736  0.56121743
   0.88786146  0.32432513  0.23019274
   0.43829140  0.10765393  0.23402020
   0.56152904  0.89196213  0.76576158
   0.11251049  0.67502847  0.77065674
   0.89110453  0.55835186  0.44110978
   0.44070690  0.34106879  0.43455765
   0.00335731  0.22667720  0.10998595
   0.34172047  0.90194575  0.77555063
   0.11136790  0.44277882  0.77774276
   0.44035940  0.10423283  0.44206315
   0.77571643  0.77035544  0.11076269
   0.67185167  0.56554475  0.43764582
   0.22483471  0.99685996  0.10332720
   0.32416744  0.43225320  0.55955238
   0.55710664  0.89506332  0.55606080
   0.65855978  0.09895321  0.22397748
   0.99681797  0.77213106  0.88983320
   0.88972064  0.55739509  0.22242095
   0.77507835  0.00238098  0.89530932
   0.22378954  0.22906996  0.88704969
   0.90844751  0.10619688  0.13189320
   0.24945841  0.78350040  0.79873933
   0.22749264  0.45705521  0.80954506
   0.15593126  0.58336628  0.54398975
   0.41447690  0.55445598  0.54263913
   0.56038173  0.12727386  0.46653805
   0.80968625  0.91154683  0.89620513
   0.89186424  0.79827252  0.14358732
   0.09186830  0.89230488  0.86737355
   0.75095042  0.21721151  0.20046867
   0.58179518  0.44269459  0.45587463
   0.48283005  0.24806335  0.23679063
   0.51602444  0.75123917  0.76542170
   0.43762072  0.87440830  0.53304907
   0.84303712  0.41660285  0.45494118
   0.10701691  0.20035093  0.85532667
   0.19012465  0.08759080  0.09947730
   0.77334299  0.54166944  0.18948504
   0.98265916  0.31345355  0.15778428
   0.32304872  0.99131751  0.82052349
   0.02010214  0.34838957  0.83506374
   0.98398733  0.34683785  0.51211440
   0.63787767  0.64782893  0.47562330
   0.36070151  0.01737655  0.51387183
   0.65076743  0.68475597  0.84192609
   0.68645693  0.67602810  0.17413637
   0.32254839  0.02840727  0.16734687
   0.01366506  0.65288427  0.48943496
   0.31242238  0.32137314  0.82218805
   0.34990039  0.31265655  0.15397748
   0.67742297  0.97260294  0.83166672
   0.98085943  0.65194327  0.16511386
   0.63685361  0.98334289  0.48517485
   0.35627906  0.34911474  0.51994097
   0.01790680  0.68458033  0.84394307
   0.67776925  0.00933401  0.17988914
   0.11402222  0.23842947  0.14163343
   0.45584581  0.91978863  0.80124401
   0.11431697  0.55202499  0.80028011
   0.21268453  0.41019824  0.52342562
   0.56008448  0.78822970  0.53936323
   0.43468080  0.21029554  0.45453296
   0.88664084  0.76001216  0.85648547
   0.75808811  0.87045634  0.12322500
   0.24080536  0.12832381  0.87715893
   0.88850399  0.44869139  0.20102743
   0.78341498  0.58806017  0.47403568
   0.54454432  0.08089477  0.19739805
   0.22123109  0.79955278  0.52598221
   0.44613669  0.53766119  0.79830072
   0.55407081  0.45995172  0.19627878
   0.87334262  0.11360770  0.86126288
   0.12651987  0.88650418  0.13884364
   0.77642290  0.20064736  0.47538856
   0.00743702  0.24834226  0.00721944
   0.34223622  0.92281823  0.66997367
   0.09687384  0.41318734  0.67817967
   0.59584428  0.64474479  0.66738350
   0.40881514  0.05306969  0.34814379
   0.75474007  0.72693226  0.01393416
   0.25864634  0.97993337  0.00701851
   0.91301264  0.31212677  0.34122869
   0.68361500  0.58786755  0.33220286
   0.08529732  0.68521920  0.65982132
   0.31138199  0.40756467  0.66468873
   0.40394036  0.35978736  0.32823961
   0.74112986  0.01690629  0.99231469
   0.99176544  0.75171081  0.99279530
   0.65722755  0.07917653  0.32980996
   0.59037652  0.94313825  0.65066386
   0.24601792  0.27535372  0.98308725
   0.90318180  0.58788484  0.32181080
 
 position of ions in cartesian coordinates  (Angst):
   5.04669339  4.55903094  9.34340078
   1.56124641  5.22463709 11.33714187
   8.40067567  1.30599670  6.43735116
  -1.48983611 10.64918275  8.27058029
   5.39129379  6.68825414  3.31825058
  -3.00041750  7.98900835  8.16175265
   3.76051292  4.07427960  3.37994240
   3.18223351  7.86188434 11.28700564
   9.93051703  3.94198343  6.55668844
  -3.63508740 11.83265832 13.15217511
  -1.51188648  2.74998147 13.05919810
   5.38492890  9.17295137 13.19030864
   8.45976956  9.18947382  1.64854130
   1.57243865  2.75890724  1.45754992
  10.58506601  0.09788657  1.55341764
  -1.50696575  5.25623537  8.20354657
   3.14752023  7.84446431  8.25840828
   9.97559577  3.90986048  3.40647116
   5.28441609  1.32085008  3.44202271
   1.66304237 10.61499892 11.26306314
  -3.01876112  8.02301785 11.31425037
   8.43700528  6.68436642  6.50434927
   3.73831504  4.08730469  6.38788405
  -1.49023203  2.68035804  1.61981971
  -1.41774525 10.71612612 11.40117875
  -1.45669031  5.28588027 11.40833503
   5.34245011  1.29620112  6.48794069
   5.40495555  9.14959192  1.67350081
   5.38238042  6.75165416  6.44832275
  -3.68561186 11.77558288  1.55994108
   1.52523594  5.16227294  8.21876367
   1.57485422 10.63556835  8.19279910
   8.36278526  1.23486197  3.30025807
   8.44804269  9.24599998 13.08578899
   8.41775540  6.65667247  3.30239835
  10.63685238  0.15576647 13.12836362
   1.53942580  2.78383827 13.00273472
  11.73635385  1.33302473  1.95872222
  -1.87729595  9.31446085 11.73341686
   0.03923887  5.46566064 11.87752276
  -1.80794632  6.92908741  7.99287260
   1.93269190  6.60854231  7.97851190
   6.83205079  1.57905215  6.85030926
   4.93595977 10.87508584 13.18007849
   6.80858092  9.49023593  2.15822304
  -4.77455189 10.58969041 12.73878955
   8.82535919  2.63430873  2.96332870
   4.98283039  5.29787192  6.70781564
   4.94136061  2.97959420  3.48954891
   1.99506087  8.95266443 11.25108558
   0.07644580 10.38099295  7.85196568
   8.74129945  5.01079294  6.69974862
   0.13271627  2.43377442 12.53409212
   2.01449040  1.05481746  1.46496761
   6.92816773  6.45970498  2.81654662
  11.34674362  3.78376870  2.34829528
  -2.27935789 11.77145567 12.06286702
  -2.06492218  4.17039298 12.24133551
  11.14917498  4.20380325  7.53754675
   4.35891901  7.72171610  7.00690452
   4.84262916  0.27149954  7.53366826
   4.29615176  8.18531147 12.37189343
   4.82399402  8.03544337  2.59517408
   4.23393816  0.37268105  2.45959458
  -4.23210326  7.73325735  7.19336753
   2.12549941  3.87396728 12.05917577
   2.67776999  3.72434136  2.27634099
   2.70609584 11.57955571 12.23430580
   9.02316753  7.77402419  2.46960465
   2.06625748 11.67712236  7.16064257
   2.52891855  4.18187314  7.63617610
  -4.37825823  8.13363457 12.38522962
   9.23347739  0.17672405  2.65152381
  -0.05200977  2.82994527  2.08649616
   0.02636091 10.93733265 11.78102114
  -2.15759936  6.57550062 11.74291699
   0.14564032  4.89084749  7.68605655
   2.34080727  9.37528675  7.94397048
   4.54457838  2.54686833  6.67476852
   7.01894487  9.09200286 12.59421589
   4.48376373 10.32904583  1.85966594
   2.45668361  1.59692217 12.85417786
   9.13876444  5.37366776  2.98463027
   6.75995875  7.02853310  6.98490305
   6.92162219  1.01105712  2.90743676
  -2.38174025  9.48111495  7.73985804
   2.48870359  6.43213227 11.72182790
   4.47750568  5.47974772  2.90701690
  11.22738012  1.47200641 12.63700886
  -4.28270292 10.46971445  2.07285327
   9.29558143  2.46156697  6.98846146
  -1.58464548  2.92838615  0.11619344
  -1.55571953 10.95432225  9.85628014
  -1.45747494  4.92851532  9.94900963
   3.80958919  7.69635739  9.81330871
   5.25462674  0.68364669  5.10991545
   5.40934147  8.62888397  0.25347309
  -3.11011384 11.57154221  0.15002502
  10.40668068  3.77633325  5.03231266
   5.38874838  7.00783978  4.90573386
  -3.46447059  8.13273366  9.69120887
   1.52091525  4.87809884  9.75673912
   3.10385787  4.29712566  4.83109211
  10.07581001  0.33154397 14.54837675
   8.52067111  9.01258278 14.59230554
   8.48213157  1.00953722  4.84892237
   1.70733062 11.21190811  9.58075053
   1.53274888  3.33830388 14.41133228
   8.39827368  7.02453141  4.75919818
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79219

 maximum and minimum number of plane-waves per node :      1984     1976

 maximum number of plane-waves:     79219
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45350.34 KBytes
  max/ min on nodes  :       1594.19        993.38


 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    56489. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7039. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      2.9429: real time      2.9503
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          403
 Maximum index for augmentation-charges          499 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0032: real time      0.0033


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




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


    POTLOK:  cpu time      0.5148: real time      0.5169
    SETDIJ:  cpu time      1.7758: real time      1.7801
    TRIAL :  cpu time      2.4399: real time      2.4495
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.7389: real time      4.7553

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.1008640E+04  (-0.3841699E-02)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3588307 magnetization      -0.0675489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.36703247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48116405
  PAW double counting   =     84497.85917003   -91931.44190103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.70381240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63971268 eV

  energy without entropy =    -1008.63971268  energy(sigma->0) =    -1008.63971268


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




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


    TRIAL :  cpu time      2.4732: real time      2.4791
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4768: real time      2.4829

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.2840601E-04  (-0.2840675E-04)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3588307 magnetization      -0.0675489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.36703247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48116405
  PAW double counting   =     84497.85917003   -91931.44190103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.70384081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63974109 eV

  energy without entropy =    -1008.63974109  energy(sigma->0) =    -1008.63974109


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




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


    TRIAL :  cpu time      1.7736: real time      1.7778
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7747: real time      1.7792

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1502121E-05  (-0.1500328E-05)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3588307 magnetization      -0.0675489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.36703247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48116405
  PAW double counting   =     84497.85917003   -91931.44190103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.70384231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63974259 eV

  energy without entropy =    -1008.63974259  energy(sigma->0) =    -1008.63974259


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




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


    TRIAL :  cpu time      1.6062: real time      1.6100
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6113

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.3703608E-06  (-0.3706342E-06)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3588307 magnetization      -0.0675489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.36703247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48116405
  PAW double counting   =     84497.85917003   -91931.44190103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.70384268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63974296 eV

  energy without entropy =    -1008.63974296  energy(sigma->0) =    -1008.63974296


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




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


    TRIAL :  cpu time      1.5665: real time      1.5702
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      1.7172: real time      1.7213

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2343731E-06  (-0.2357308E-06)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555669 magnetization      -0.0675038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.36703247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48116405
  PAW double counting   =     84497.85917003   -91931.44190103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.70384291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63974320 eV

  energy without entropy =    -1008.63974320  energy(sigma->0) =    -1008.63974320


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




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


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.7551: real time      1.7592
    TRIAL :  cpu time      2.0058: real time      2.0120
    CORREC:  cpu time      3.2079: real time      3.2163
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.5566: real time      7.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2429324E-04  (-0.9015423E-07)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555765 magnetization      -0.0675035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.39945310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48675390
  PAW double counting   =     84500.65571370   -91934.10870057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.80673197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63971890 eV

  energy without entropy =    -1008.63971890  energy(sigma->0) =    -1008.63971890


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




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


    POTLOK:  cpu time      0.4402: real time      0.4412
    SETDIJ:  cpu time      1.8006: real time      1.8049
    TRIAL :  cpu time      1.9229: real time      1.9277
    CORREC:  cpu time      3.1716: real time      3.1794
    EDDIAG:  cpu time      0.4840: real time      0.4854
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.9693: real time      7.9892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1338194E-06  (-0.8238415E-07)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555854 magnetization      -0.0675032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.37992005
  Ewald energy   TEWEN  =     -4213.12406252
  -Hartree energ DENC   =    -65268.40126297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48682346
  PAW double counting   =     84500.65806236   -91934.11197095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.80407006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63971904 eV

  energy without entropy =    -1008.63971904  energy(sigma->0) =    -1008.63971904


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


  average scaling for gradient   0.8574


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9305       2 -53.8150       3 -54.2009       4 -54.1907       5 -53.8455
       6 -51.7281       7 -51.9932       8 -52.0000       9 -51.7160      10-105.9731
      11-105.8563      12-105.4141      13-105.8677      14-105.3965      15-106.0050
      16-104.7636      17-105.6778      18-105.3537      19-105.7071      20-105.6876
      21-105.3234      22-104.8138      23-105.7093      24 -84.8810      25 -85.4734
      26 -85.1805      27 -86.0676      28 -85.4096      29 -85.3055      30 -85.0184
      31 -85.2427      32 -86.0683      33 -85.5048      34 -84.8759      35 -85.2095
      36 -85.0127      37 -85.3888      38-125.2816      39-125.4730      40-126.1884
      41-123.5483      42-125.4196      43-126.8316      44-125.2262      45-125.5525
      46-125.2751      47-125.4936      48-125.5612      49-124.0210      50-124.0011
      51-126.8307      52-123.5491      53-125.5352      54-125.2317      55-126.2192
      56-125.0409      57-125.5341      58-125.3349      59-123.4722      60-125.3982
      61-126.7536      62-123.8640      63-126.2554      64-125.3536      65-123.4980
      66-126.2173      67-123.8841      68-125.3400      69-125.3546      70-126.7542
      71-125.4233      72-125.0339      73-125.5778      74-125.0376      75-125.5052
      76-125.2986      77-125.0499      78-125.9560      79-125.9588      80-125.0428
      81-125.6404      82-125.6307      83-125.3327      84-125.1058      85-125.5230
      86-125.0914      87-125.0715      88-125.0782      89-125.2419      90-125.2589
      91-125.0884      92-125.2795      93-126.5795      94-125.1540      95-123.8970
      96-125.9099      97-125.4186      98-125.2976      99-123.6923     100-126.3251
     101-123.6849     102-126.2800     103-123.8949     104-125.3092     105-125.2840
     106-126.6021     107-125.9241     108-125.4127     109-125.1705
 
 
 
 E-fermi :   0.6251     XC(G=0):  -6.5057     alpha+bet : -5.9248

 Fermi energy:         0.6250863868

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1479      1.00000
      2    -140.1385      1.00000
      3    -139.7915      1.00000
      4    -139.7604      1.00000
      5    -137.9352      1.00000
      6    -137.9292      1.00000
      7    -137.6617      1.00000
      8    -137.6492      1.00000
      9    -113.1695      1.00000
     10    -106.8301      1.00000
     11    -106.7976      1.00000
     12    -106.6910      1.00000
     13    -106.6796      1.00000
     14    -106.5344      1.00000
     15    -106.5312      1.00000
     16    -106.5117      1.00000
     17    -106.5017      1.00000
     18    -106.2379      1.00000
     19    -106.2203      1.00000
     20    -106.1769      1.00000
     21    -106.1468      1.00000
     22    -105.6364      1.00000
     23    -105.5873      1.00000
     24     -94.3982      1.00000
     25     -94.3893      1.00000
     26     -94.3823      1.00000
     27     -94.3714      1.00000
     28     -94.3168      1.00000
     29     -94.3068      1.00000
     30     -94.0353      1.00000
     31     -94.0200      1.00000
     32     -94.0024      1.00000
     33     -93.9915      1.00000
     34     -93.9720      1.00000
     35     -93.9401      1.00000
     36     -92.1807      1.00000
     37     -92.1741      1.00000
     38     -92.1404      1.00000
     39     -92.1354      1.00000
     40     -92.1306      1.00000
     41     -92.1209      1.00000
     42     -91.9212      1.00000
     43     -91.9077      1.00000
     44     -91.8593      1.00000
     45     -91.8503      1.00000
     46     -91.8475      1.00000
     47     -91.8380      1.00000
     48     -69.1159      1.00000
     49     -69.1031      1.00000
     50     -69.0834      1.00000
     51     -66.5700      1.00000
     52     -66.5578      1.00000
     53     -66.5486      1.00000
     54     -66.5367      1.00000
     55     -66.5245      1.00000
     56     -66.5181      1.00000
     57     -66.4332      1.00000
     58     -66.4231      1.00000
     59     -66.4206      1.00000
     60     -66.4135      1.00000
     61     -66.4037      1.00000
     62     -66.3918      1.00000
     63     -66.2889      1.00000
     64     -66.2864      1.00000
     65     -66.2748      1.00000
     66     -66.2681      1.00000
     67     -66.2628      1.00000
     68     -66.2523      1.00000
     69     -66.2435      1.00000
     70     -66.2424      1.00000
     71     -66.2298      1.00000
     72     -66.2237      1.00000
     73     -66.2100      1.00000
     74     -66.1950      1.00000
     75     -65.9945      1.00000
     76     -65.9750      1.00000
     77     -65.9722      1.00000
     78     -65.9597      1.00000
     79     -65.9328      1.00000
     80     -65.9301      1.00000
     81     -65.9148      1.00000
     82     -65.9114      1.00000
     83     -65.9016      1.00000
     84     -65.8810      1.00000
     85     -65.8728      1.00000
     86     -65.8434      1.00000
     87     -65.4074      1.00000
     88     -65.3666      1.00000
     89     -65.3557      1.00000
     90     -65.3205      1.00000
     91     -65.3178      1.00000
     92     -65.2724      1.00000
     93     -25.6447      1.00000
     94     -25.3358      1.00000
     95     -24.9396      1.00000
     96     -24.9237      1.00000
     97     -24.9014      1.00000
     98     -24.8412      1.00000
     99     -24.6714      1.00000
    100     -24.6314      1.00000
    101     -24.5249      1.00000
    102     -24.4956      1.00000
    103     -24.2854      1.00000
    104     -24.2743      1.00000
    105     -24.1643      1.00000
    106     -24.1437      1.00000
    107     -23.8882      1.00000
    108     -23.3159      1.00000
    109     -23.2844      1.00000
    110     -23.1338      1.00000
    111     -23.1090      1.00000
    112     -22.9268      1.00000
    113     -22.8423      1.00000
    114     -22.8192      1.00000
    115     -22.6513      1.00000
    116     -22.6429      1.00000
    117     -22.5701      1.00000
    118     -22.5398      1.00000
    119     -22.4761      1.00000
    120     -22.4440      1.00000
    121     -22.3495      1.00000
    122     -22.3028      1.00000
    123     -22.2260      1.00000
    124     -22.2079      1.00000
    125     -22.1978      1.00000
    126     -22.1788      1.00000
    127     -22.1349      1.00000
    128     -22.1279      1.00000
    129     -22.1108      1.00000
    130     -22.0332      1.00000
    131     -22.0034      1.00000
    132     -21.9891      1.00000
    133     -21.9666      1.00000
    134     -21.9586      1.00000
    135     -21.9544      1.00000
    136     -21.9489      1.00000
    137     -21.9359      1.00000
    138     -21.9170      1.00000
    139     -21.8996      1.00000
    140     -21.8810      1.00000
    141     -21.8509      1.00000
    142     -21.8364      1.00000
    143     -21.8029      1.00000
    144     -21.7940      1.00000
    145     -21.7729      1.00000
    146     -21.7603      1.00000
    147     -21.7200      1.00000
    148     -21.7154      1.00000
    149     -21.6959      1.00000
    150     -21.6708      1.00000
    151     -21.6361      1.00000
    152     -21.6241      1.00000
    153     -20.8109      1.00000
    154     -20.7916      1.00000
    155     -20.5625      1.00000
    156     -20.4543      1.00000
    157     -20.1033      1.00000
    158     -20.0791      1.00000
    159     -20.0760      1.00000
    160     -20.0637      1.00000
    161     -19.8243      1.00000
    162     -19.7810      1.00000
    163     -19.7261      1.00000
    164     -19.5716      1.00000
    165     -14.0720      1.00000
    166     -13.2724      1.00000
    167     -13.2295      1.00000
    168     -13.1493      1.00000
    169     -12.9838      1.00000
    170     -12.5689      1.00000
    171     -12.1662      1.00000
    172     -12.1057      1.00000
    173     -12.0626      1.00000
    174     -12.0329      1.00000
    175     -11.7673      1.00000
    176     -11.7507      1.00000
    177     -11.7355      1.00000
    178     -11.4742      1.00000
    179     -11.3579      1.00000
    180     -10.7947      1.00000
    181     -10.7619      1.00000
    182     -10.7309      1.00000
    183     -10.6511      1.00000
    184     -10.4314      1.00000
    185     -10.2538      1.00000
    186     -10.2419      1.00000
    187     -10.1363      1.00000
    188     -10.1118      1.00000
    189     -10.0048      1.00000
    190      -9.9657      1.00000
    191      -9.8861      1.00000
    192      -9.8511      1.00000
    193      -9.7332      1.00000
    194      -9.7097      1.00000
    195      -9.6407      1.00000
    196      -9.5372      1.00000
    197      -9.4849      1.00000
    198      -9.4576      1.00000
    199      -9.3494      1.00000
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    520       9.4573      0.00000
 Fermi energy:         0.6250863868

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1479      1.00000
      2    -140.1385      1.00000
      3    -139.7913      1.00000
      4    -139.7596      1.00000
      5    -137.9346      1.00000
      6    -137.9292      1.00000
      7    -137.6618      1.00000
      8    -137.6492      1.00000
      9    -113.2451      1.00000
     10    -106.8301      1.00000
     11    -106.7976      1.00000
     12    -106.6910      1.00000
     13    -106.6796      1.00000
     14    -106.5344      1.00000
     15    -106.5312      1.00000
     16    -106.5117      1.00000
     17    -106.5016      1.00000
     18    -106.2379      1.00000
     19    -106.2203      1.00000
     20    -106.1769      1.00000
     21    -106.1468      1.00000
     22    -105.6364      1.00000
     23    -105.5873      1.00000
     24     -94.3982      1.00000
     25     -94.3893      1.00000
     26     -94.3824      1.00000
     27     -94.3714      1.00000
     28     -94.3168      1.00000
     29     -94.3068      1.00000
     30     -94.0354      1.00000
     31     -94.0201      1.00000
     32     -94.0026      1.00000
     33     -93.9917      1.00000
     34     -93.9719      1.00000
     35     -93.9404      1.00000
     36     -92.1808      1.00000
     37     -92.1741      1.00000
     38     -92.1407      1.00000
     39     -92.1354      1.00000
     40     -92.1306      1.00000
     41     -92.1209      1.00000
     42     -91.9212      1.00000
     43     -91.9077      1.00000
     44     -91.8593      1.00000
     45     -91.8503      1.00000
     46     -91.8476      1.00000
     47     -91.8380      1.00000
     48     -69.1654      1.00000
     49     -69.1517      1.00000
     50     -69.1449      1.00000
     51     -66.5700      1.00000
     52     -66.5578      1.00000
     53     -66.5486      1.00000
     54     -66.5367      1.00000
     55     -66.5245      1.00000
     56     -66.5181      1.00000
     57     -66.4332      1.00000
     58     -66.4231      1.00000
     59     -66.4206      1.00000
     60     -66.4135      1.00000
     61     -66.4037      1.00000
     62     -66.3918      1.00000
     63     -66.2890      1.00000
     64     -66.2864      1.00000
     65     -66.2749      1.00000
     66     -66.2681      1.00000
     67     -66.2628      1.00000
     68     -66.2523      1.00000
     69     -66.2435      1.00000
     70     -66.2424      1.00000
     71     -66.2298      1.00000
     72     -66.2237      1.00000
     73     -66.2099      1.00000
     74     -66.1950      1.00000
     75     -65.9945      1.00000
     76     -65.9750      1.00000
     77     -65.9721      1.00000
     78     -65.9597      1.00000
     79     -65.9328      1.00000
     80     -65.9301      1.00000
     81     -65.9148      1.00000
     82     -65.9114      1.00000
     83     -65.9016      1.00000
     84     -65.8810      1.00000
     85     -65.8728      1.00000
     86     -65.8434      1.00000
     87     -65.4074      1.00000
     88     -65.3666      1.00000
     89     -65.3556      1.00000
     90     -65.3205      1.00000
     91     -65.3178      1.00000
     92     -65.2724      1.00000
     93     -25.6441      1.00000
     94     -25.3350      1.00000
     95     -24.9386      1.00000
     96     -24.9226      1.00000
     97     -24.9011      1.00000
     98     -24.8410      1.00000
     99     -24.6669      1.00000
    100     -24.6285      1.00000
    101     -24.5228      1.00000
    102     -24.4933      1.00000
    103     -24.2853      1.00000
    104     -24.2743      1.00000
    105     -24.1643      1.00000
    106     -24.1437      1.00000
    107     -23.8880      1.00000
    108     -23.3145      1.00000
    109     -23.2841      1.00000
    110     -23.1316      1.00000
    111     -23.1066      1.00000
    112     -22.9250      1.00000
    113     -22.8421      1.00000
    114     -22.8187      1.00000
    115     -22.6510      1.00000
    116     -22.6385      1.00000
    117     -22.5669      1.00000
    118     -22.5363      1.00000
    119     -22.4738      1.00000
    120     -22.4413      1.00000
    121     -22.3495      1.00000
    122     -22.3027      1.00000
    123     -22.2260      1.00000
    124     -22.2078      1.00000
    125     -22.1976      1.00000
    126     -22.1786      1.00000
    127     -22.1342      1.00000
    128     -22.1184      1.00000
    129     -22.1073      1.00000
    130     -22.0316      1.00000
    131     -22.0026      1.00000
    132     -21.9869      1.00000
    133     -21.9663      1.00000
    134     -21.9584      1.00000
    135     -21.9530      1.00000
    136     -21.9384      1.00000
    137     -21.9344      1.00000
    138     -21.9129      1.00000
    139     -21.8995      1.00000
    140     -21.8809      1.00000
    141     -21.8504      1.00000
    142     -21.8362      1.00000
    143     -21.8017      1.00000
    144     -21.7937      1.00000
    145     -21.7723      1.00000
    146     -21.7588      1.00000
    147     -21.7200      1.00000
    148     -21.7154      1.00000
    149     -21.6958      1.00000
    150     -21.6708      1.00000
    151     -21.6361      1.00000
    152     -21.6241      1.00000
    153     -20.8105      1.00000
    154     -20.7867      1.00000
    155     -20.5624      1.00000
    156     -20.4542      1.00000
    157     -20.1032      1.00000
    158     -20.0782      1.00000
    159     -20.0753      1.00000
    160     -20.0536      1.00000
    161     -19.8242      1.00000
    162     -19.7809      1.00000
    163     -19.7259      1.00000
    164     -19.5714      1.00000
    165     -14.0715      1.00000
    166     -13.2703      1.00000
    167     -13.2286      1.00000
    168     -13.1479      1.00000
    169     -12.9829      1.00000
    170     -12.5677      1.00000
    171     -12.1645      1.00000
    172     -12.1053      1.00000
    173     -12.0617      1.00000
    174     -12.0304      1.00000
    175     -11.7671      1.00000
    176     -11.7497      1.00000
    177     -11.7353      1.00000
    178     -11.4741      1.00000
    179     -11.3577      1.00000
    180     -10.7930      1.00000
    181     -10.7609      1.00000
    182     -10.7293      1.00000
    183     -10.6505      1.00000
    184     -10.4291      1.00000
    185     -10.2509      1.00000
    186     -10.2410      1.00000
    187     -10.1360      1.00000
    188     -10.1112      1.00000
    189     -10.0041      1.00000
    190      -9.9644      1.00000
    191      -9.8855      1.00000
    192      -9.8493      1.00000
    193      -9.7324      1.00000
    194      -9.7091      1.00000
    195      -9.6400      1.00000
    196      -9.5360      1.00000
    197      -9.4837      1.00000
    198      -9.4571      1.00000
    199      -9.3486      1.00000
    200      -9.3165      1.00000
    201      -9.2643      1.00000
    202      -9.2379      1.00000
    203      -9.1205      1.00000
    204      -9.1024      1.00000
    205      -9.0420      1.00000
    206      -8.9980      1.00000
    207      -8.9429      1.00000
    208      -8.8724      1.00000
    209      -8.8649      1.00000
    210      -8.8380      1.00000
    211      -8.7911      1.00000
    212      -8.7860      1.00000
    213      -8.7797      1.00000
    214      -8.7418      1.00000
    215      -8.6846      1.00000
    216      -8.6056      1.00000
    217      -8.5583      1.00000
    218      -8.5048      1.00000
    219      -8.4801      1.00000
    220      -8.4254      1.00000
    221      -8.3937      1.00000
    222      -8.3896      1.00000
    223      -8.2326      1.00000
    224      -8.1936      1.00000
    225      -7.9208      1.00000
    226      -7.6474      1.00000
    227      -7.6252      1.00000
    228      -7.4386      1.00000
    229      -7.4184      1.00000
    230      -7.3665      1.00000
    231      -7.3282      1.00000
    232      -7.1614      1.00000
    233      -7.1193      1.00000
    234      -7.0703      1.00000
    235      -7.0391      1.00000
    236      -6.9986      1.00000
    237      -6.9854      1.00000
    238      -6.8251      1.00000
    239      -6.7878      1.00000
    240      -6.7580      1.00000
    241      -6.7230      1.00000
    242      -6.6750      1.00000
    243      -6.6278      1.00000
    244      -6.5957      1.00000
    245      -6.5746      1.00000
    246      -6.5637      1.00000
    247      -6.5133      1.00000
    248      -6.5077      1.00000
    249      -6.4794      1.00000
    250      -6.4695      1.00000
    251      -6.4506      1.00000
    252      -6.4400      1.00000
    253      -6.3943      1.00000
    254      -6.3751      1.00000
    255      -6.3616      1.00000
    256      -6.3444      1.00000
    257      -6.3290      1.00000
    258      -6.2898      1.00000
    259      -6.2671      1.00000
    260      -6.2351      1.00000
    261      -6.2247      1.00000
    262      -6.1492      1.00000
    263      -6.1424      1.00000
    264      -6.0719      1.00000
    265      -6.0510      1.00000
    266      -5.9375      1.00000
    267      -5.8595      1.00000
    268      -5.8439      1.00000
    269      -5.8376      1.00000
    270      -5.8277      1.00000
    271      -5.8111      1.00000
    272      -5.7949      1.00000
    273      -5.7807      1.00000
    274      -5.7517      1.00000
    275      -5.7073      1.00000
    276      -5.6796      1.00000
    277      -5.6536      1.00000
    278      -5.5415      1.00000
    279      -5.4933      1.00000
    280      -5.4661      1.00000
    281      -5.4478      1.00000
    282      -5.4326      1.00000
    283      -5.4039      1.00000
    284      -5.3579      1.00000
    285      -5.3360      1.00000
    286      -5.3228      1.00000
    287      -5.3197      1.00000
    288      -5.3063      1.00000
    289      -5.2766      1.00000
    290      -5.2634      1.00000
    291      -5.2464      1.00000
    292      -5.2232      1.00000
    293      -5.1851      1.00000
    294      -5.1574      1.00000
    295      -5.1144      1.00000
    296      -5.1116      1.00000
    297      -5.0967      1.00000
    298      -5.0913      1.00000
    299      -5.0804      1.00000
    300      -5.0662      1.00000
    301      -5.0503      1.00000
    302      -5.0317      1.00000
    303      -5.0012      1.00000
    304      -4.9881      1.00000
    305      -4.9692      1.00000
    306      -4.9275      1.00000
    307      -4.9219      1.00000
    308      -4.8451      1.00000
    309      -4.8414      1.00000
    310      -4.7732      1.00000
    311      -4.7431      1.00000
    312      -4.6983      1.00000
    313      -4.6616      1.00000
    314      -4.6516      1.00000
    315      -4.6484      1.00000
    316      -4.6041      1.00000
    317      -4.5648      1.00000
    318      -4.5083      1.00000
    319      -4.4884      1.00000
    320      -4.4797      1.00000
    321      -4.3644      1.00000
    322      -4.3583      1.00000
    323      -4.3158      1.00000
    324      -4.2697      1.00000
    325      -4.2590      1.00000
    326      -4.2423      1.00000
    327      -4.2392      1.00000
    328      -4.2029      1.00000
    329      -4.1879      1.00000
    330      -4.1850      1.00000
    331      -4.1289      1.00000
    332      -4.1043      1.00000
    333      -4.0846      1.00000
    334      -4.0573      1.00000
    335      -4.0349      1.00000
    336      -4.0276      1.00000
    337      -4.0176      1.00000
    338      -3.9819      1.00000
    339      -3.9679      1.00000
    340      -3.9560      1.00000
    341      -3.9477      1.00000
    342      -3.9174      1.00000
    343      -3.8865      1.00000
    344      -3.8550      1.00000
    345      -3.8407      1.00000
    346      -3.8243      1.00000
    347      -3.8213      1.00000
    348      -3.8057      1.00000
    349      -3.7804      1.00000
    350      -3.7704      1.00000
    351      -3.7457      1.00000
    352      -3.7153      1.00000
    353      -3.6670      1.00000
    354      -3.6355      1.00000
    355      -3.6016      1.00000
    356      -3.5946      1.00000
    357      -3.5571      1.00000
    358      -3.5143      1.00000
    359      -3.4954      1.00000
    360      -3.4579      1.00000
    361      -3.4188      1.00000
    362      -3.3864      1.00000
    363      -3.3592      1.00000
    364      -3.3462      1.00000
    365      -3.3148      1.00000
    366      -3.2905      1.00000
    367      -3.2245      1.00000
    368      -3.2127      1.00000
    369      -2.9399      1.00000
    370      -2.9170      1.00000
    371      -2.9009      1.00000
    372      -2.8594      1.00000
    373      -2.8325      1.00000
    374      -2.7026      1.00000
    375      -2.6704      1.00000
    376      -2.6670      1.00000
    377      -2.6291      1.00000
    378      -2.5440      1.00000
    379      -2.2316      1.00000
    380      -2.1532      1.00000
    381       0.2446      1.00000
    382       0.2668      1.00000
    383       0.2730      1.00000
    384       0.2800      1.00000
    385       0.3245      1.00000
    386       1.7824      0.00000
    387       3.4074      0.00000
    388       4.0972      0.00000
    389       4.1662      0.00000
    390       4.4838      0.00000
    391       4.6233      0.00000
    392       4.7388      0.00000
    393       4.7986      0.00000
    394       4.9505      0.00000
    395       5.1151      0.00000
    396       5.2151      0.00000
    397       5.2583      0.00000
    398       5.3157      0.00000
    399       5.3627      0.00000
    400       5.4707      0.00000
    401       5.5030      0.00000
    402       5.5245      0.00000
    403       5.5973      0.00000
    404       5.6038      0.00000
    405       5.6727      0.00000
    406       5.7547      0.00000
    407       5.9268      0.00000
    408       6.0143      0.00000
    409       6.0870      0.00000
    410       6.1075      0.00000
    411       6.2314      0.00000
    412       6.2813      0.00000
    413       6.3142      0.00000
    414       6.3240      0.00000
    415       6.3859      0.00000
    416       6.4362      0.00000
    417       6.4815      0.00000
    418       6.4880      0.00000
    419       6.5417      0.00000
    420       6.5955      0.00000
    421       6.6370      0.00000
    422       6.6940      0.00000
    423       6.7117      0.00000
    424       6.7394      0.00000
    425       6.7869      0.00000
    426       6.7964      0.00000
    427       6.8251      0.00000
    428       6.8328      0.00000
    429       6.8701      0.00000
    430       6.8737      0.00000
    431       6.9291      0.00000
    432       6.9394      0.00000
    433       6.9575      0.00000
    434       6.9789      0.00000
    435       6.9985      0.00000
    436       7.0301      0.00000
    437       7.0375      0.00000
    438       7.0701      0.00000
    439       7.1082      0.00000
    440       7.1359      0.00000
    441       7.1437      0.00000
    442       7.1765      0.00000
    443       7.1963      0.00000
    444       7.2298      0.00000
    445       7.2647      0.00000
    446       7.3211      0.00000
    447       7.3248      0.00000
    448       7.3520      0.00000
    449       7.3700      0.00000
    450       7.4104      0.00000
    451       7.4464      0.00000
    452       7.4834      0.00000
    453       7.5069      0.00000
    454       7.5294      0.00000
    455       7.5718      0.00000
    456       7.6008      0.00000
    457       7.6154      0.00000
    458       7.6644      0.00000
    459       7.6756      0.00000
    460       7.6955      0.00000
    461       7.7033      0.00000
    462       7.7446      0.00000
    463       7.7528      0.00000
    464       7.7736      0.00000
    465       7.7994      0.00000
    466       7.8455      0.00000
    467       7.8735      0.00000
    468       7.8809      0.00000
    469       7.9078      0.00000
    470       7.9663      0.00000
    471       7.9907      0.00000
    472       8.0000      0.00000
    473       8.0698      0.00000
    474       8.0751      0.00000
    475       8.1293      0.00000
    476       8.1363      0.00000
    477       8.1529      0.00000
    478       8.1652      0.00000
    479       8.2049      0.00000
    480       8.2370      0.00000
    481       8.2565      0.00000
    482       8.2771      0.00000
    483       8.3103      0.00000
    484       8.3432      0.00000
    485       8.3872      0.00000
    486       8.4192      0.00000
    487       8.4264      0.00000
    488       8.4409      0.00000
    489       8.4958      0.00000
    490       8.5453      0.00000
    491       8.5787      0.00000
    492       8.6115      0.00000
    493       8.6269      0.00000
    494       8.7022      0.00000
    495       8.7308      0.00000
    496       8.7474      0.00000
    497       8.7679      0.00000
    498       8.7922      0.00000
    499       8.8286      0.00000
    500       8.8457      0.00000
    501       8.8751      0.00000
    502       8.9195      0.00000
    503       8.9390      0.00000
    504       8.9555      0.00000
    505       8.9801      0.00000
    506       9.0280      0.00000
    507       9.0341      0.00000
    508       9.0988      0.00000
    509       9.1230      0.00000
    510       9.1326      0.00000
    511       9.1921      0.00000
    512       9.2418      0.00000
    513       9.2740      0.00000
    514       9.2778      0.00000
    515       9.2862      0.00000
    516       9.3138      0.00000
    517       9.3665      0.00000
    518       9.3833      0.00000
    519       9.4329      0.00000
    520       9.4650      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
-80.080  15.882 -16.222  -0.017   0.040   0.019  -0.016   0.036
 15.882   3.732  -6.568   0.004  -0.008  -0.003   0.004  -0.007
-16.222  -6.568  15.454  -0.007   0.011   0.004  -0.002   0.005
 -0.017   0.004  -0.007 -72.704  -0.013   0.012 -63.399  -0.011
  0.040  -0.008   0.011  -0.013 -72.678  -0.003  -0.011 -63.377
  0.019  -0.003   0.004   0.012  -0.003 -72.710   0.010  -0.003
 -0.016   0.004  -0.002 -63.399  -0.011   0.010 -55.339  -0.010
  0.036  -0.007   0.005  -0.011 -63.377  -0.003  -0.010 -55.321
  0.017  -0.002   0.003   0.010  -0.003 -63.403   0.008  -0.002
 -0.018  -0.001   0.017   8.962  -0.007   0.007   5.335  -0.005
  0.031  -0.000  -0.016  -0.007   8.983   0.000  -0.005   5.352
  0.008  -0.003   0.007   0.007   0.000   8.961   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.014   0.000   0.030  -0.012
  0.018  -0.005   0.017   0.010   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.034   0.000   0.013
 -0.003   0.000  -0.001   0.016  -0.000   0.014   0.014  -0.000
 -0.012   0.003  -0.002  -0.010  -0.001   0.011  -0.008  -0.001
  0.010  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.013
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.006  -0.030
  0.002  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.014  -0.001  -0.011  -0.013  -0.001
  0.010  -0.002   0.003   0.005   0.002  -0.008   0.004   0.001
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.006   0.006   0.003   0.027  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.001   0.001
 -0.000   0.001  -0.001   0.013   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001   0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.003   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.027  15.884 -16.260  -0.013   0.035   0.018  -0.012   0.030
 15.884   3.761  -6.471   0.002  -0.005  -0.002   0.002  -0.004
-16.260  -6.471  15.971   0.003  -0.002   0.003   0.001   0.000
 -0.013   0.002   0.003 -72.743  -0.002   0.003 -63.438  -0.003
  0.035  -0.005  -0.002  -0.002 -72.749  -0.004  -0.003 -63.440
  0.018  -0.002   0.003   0.003  -0.004 -72.743   0.003  -0.004
 -0.012   0.002   0.001 -63.438  -0.003   0.003 -55.371  -0.003
  0.030  -0.004   0.000  -0.003 -63.440  -0.004  -0.003 -55.370
  0.016  -0.001   0.003   0.003  -0.004 -63.439   0.003  -0.003
 -0.007   0.000  -0.006   8.878   0.013  -0.006   5.279   0.014
  0.016  -0.003   0.016   0.013   8.838  -0.002   0.014   5.237
  0.006  -0.004   0.009  -0.006  -0.002   8.884  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.010   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.015   0.032  -0.001   0.014
 -0.000  -0.002   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.009   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.004  -0.005  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.009   0.000  -0.009  -0.008   0.000
 -0.008  -0.004   0.003   0.003  -0.000   0.000   0.001  -0.000
  0.020   0.010  -0.006   0.002  -0.003  -0.000  -0.001  -0.002
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.000   0.002   0.000   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.003   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.002  -0.005   0.007   0.002  -0.005
 -0.004  -0.003  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.006  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.065  -0.080   0.005  -0.070   0.085  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.065  -0.000   1.981  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.080   0.000  -0.022   2.036   0.010   0.023  -0.063  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.005   0.000  -0.003   0.010   1.975   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.018  -0.005   0.001   0.017
  0.001  -0.070   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.019  -0.046  -0.026   0.005
 -0.001   0.085  -0.000   0.023  -0.063  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.032   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.020   0.005  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.018  -0.019   0.006   0.020   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036  -0.000   0.042   0.030  -0.005  -0.046  -0.032   0.005   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.024  -0.015   0.001  -0.026   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.011  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.003  -0.002  -0.000   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.079  -0.118  -0.011  -0.086   0.128   0.012   0.002  -0.003  -0.000   0.021  -0.036   0.066   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.079  -0.000   0.003  -0.008  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.017  -0.004  -0.004
 -0.000  -0.118   0.000  -0.008   0.011   0.001   0.010  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.036   0.002
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.086   0.000  -0.007   0.010   0.002   0.010  -0.012  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.128  -0.000   0.010  -0.018  -0.001  -0.012   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.003   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.036   0.000  -0.017   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.066  -0.000  -0.004  -0.036   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.002  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012  -0.000
  0.000  -0.000   0.000   0.000   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   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -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      0.2600: real time      0.2606
    STRESS:  cpu time      2.7422: real time      2.7492
    FORCOR:  cpu time      0.4103: real time      0.4116
    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   964.37992   964.37992   964.37992
  Ewald   -1932.87424  -248.53670 -2032.04962   651.28972  -284.02977   121.88906
  Hartree 21330.40967 22849.13503 21088.85824   586.53083  -269.51770    43.89544
  E(xc)   -4581.01417 -4581.15749 -4580.39259     0.31260    -0.16013     0.25263
  Local  -34753.84364-37957.61707-34409.79605 -1239.52433   557.27068  -162.39192
  n-local   422.62870   427.08190   413.92510    -3.14503     9.59961     2.58054
  augment  3759.30614  3759.33634  3759.95454     0.66326    -0.41128     0.35838
  Kinetic 14790.31617 14786.70819 14794.27554     3.89891   -12.83571    -6.63193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69146    -0.66988    -0.84492     0.02597    -0.08429    -0.04779
  in kB      -0.46674    -0.45217    -0.57033     0.01753    -0.05690    -0.03226
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2373.59
      direct lattice vectors                 reciprocal lattice vectors
    13.708651034  0.078622328  0.025578569     0.072707026  0.041898354 -0.000367290
    -6.792322782 11.787213072  0.041481917    -0.000484171  0.084560207 -0.000429651
     0.030990548  0.074569643 14.641240934    -0.000125649 -0.000312775  0.068302081

  length of vectors
    13.708900354 13.604255273 14.641463627     0.083916140  0.084562685  0.068302912


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.675E+03 0.348E+03 -.906E+03   0.675E+03 -.350E+03 0.910E+03   -.420E+00 0.260E+01 -.419E+01
   -.752E+02 0.126E+03 -.283E+03   0.783E+02 -.120E+03 0.284E+03   -.314E+01 -.564E+01 -.149E+01
   -.283E+03 0.206E+03 -.877E+02   0.288E+03 -.198E+03 0.901E+02   -.545E+01 -.807E+01 -.236E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.517E+01 0.816E+01 0.195E+01
   0.202E+03 -.179E+03 0.239E+03   -.205E+03 0.173E+03 -.241E+03   0.318E+01 0.596E+01 0.167E+01
   0.237E+03 -.154E+03 0.228E+03   -.240E+03 0.146E+03 -.227E+03   0.287E+01 0.747E+01 -.180E+01
   0.311E+03 -.962E+02 0.303E+03   -.314E+03 0.908E+02 -.300E+03   0.296E+01 0.540E+01 -.238E+01
   -.232E+03 -.135E+02 -.326E+03   0.235E+03 0.192E+02 0.324E+03   -.295E+01 -.568E+01 0.228E+01
   -.311E+03 0.148E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.296E+01 -.742E+01 0.158E+01
   -.178E+03 -.101E+03 0.728E+02   0.177E+03 0.993E+02 -.720E+02   0.274E+00 0.162E+01 -.810E+00
   0.287E+03 -.438E+02 0.112E+03   -.286E+03 0.433E+02 -.111E+03   -.158E+00 0.457E+00 -.550E+00
   -.554E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.149E+03   0.283E+03 -.428E+02 0.149E+03   0.221E+00 -.422E+00 0.744E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.341E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.795E+00 -.139E+01 0.997E+00
   -.517E+02 0.270E+03 0.180E+03   0.460E+02 -.268E+03 -.183E+03   0.572E+01 -.209E+01 0.330E+01
   -.142E+03 -.312E+03 0.290E+03   0.145E+03 0.308E+03 -.282E+03   -.388E+01 0.378E+01 -.771E+01
   -.251E+03 -.154E+03 0.284E+03   0.253E+03 0.153E+03 -.277E+03   -.253E+01 0.937E+00 -.757E+01
   0.123E+02 0.361E+03 0.268E+03   -.138E+02 -.353E+03 -.269E+03   0.153E+01 -.814E+01 0.986E+00
   -.205E+02 -.332E+03 -.257E+03   0.218E+02 0.324E+03 0.258E+03   -.136E+01 0.829E+01 -.128E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.255E+01 -.623E+00 0.748E+01
   0.484E+01 -.323E+03 -.104E+03   0.111E+01 0.321E+03 0.107E+03   -.596E+01 0.245E+01 -.302E+01
   0.338E+03 0.209E+03 0.940E+01   -.342E+03 -.206E+03 -.170E+02   0.372E+01 -.371E+01 0.756E+01
   -.155E+02 -.104E+03 -.811E+02   0.157E+02 0.104E+03 0.814E+02   -.191E+00 -.561E+00 -.304E+00
   -.192E+02 -.108E+03 -.133E+03   0.194E+02 0.107E+03 0.138E+03   -.210E+00 0.147E+01 -.465E+01
   0.147E+03 0.344E+02 -.112E+03   -.150E+03 -.347E+02 0.110E+03   0.355E+01 0.369E+00 0.256E+01
   0.133E+03 0.714E+02 -.258E+02   -.135E+03 -.700E+02 0.218E+02   0.237E+01 -.147E+01 0.421E+01
   0.110E+03 -.871E+01 -.597E+02   -.108E+03 0.107E+02 0.569E+02   -.180E+01 -.204E+01 0.289E+01
   -.181E+02 -.190E+03 -.230E+02   0.194E+02 0.190E+03 0.271E+02   -.133E+01 0.310E+00 -.437E+01
   -.974E+02 0.740E+02 -.827E+02   0.967E+02 -.737E+02 0.823E+02   0.672E+00 -.343E+00 0.423E+00
   0.879E+02 0.119E+03 0.128E+03   -.893E+02 -.118E+03 -.132E+03   0.152E+01 -.844E+00 0.437E+01
   -.139E+03 -.215E+02 0.741E+02   0.141E+03 0.199E+02 -.703E+02   -.240E+01 0.167E+01 -.398E+01
   0.985E+01 0.134E+03 0.130E+03   -.101E+02 -.132E+03 -.135E+03   0.242E+00 -.158E+01 0.463E+01
   0.125E+02 0.991E+02 0.621E+02   -.126E+02 -.997E+02 -.625E+02   0.961E-01 0.587E+00 0.366E+00
   -.150E+03 -.429E+02 0.109E+03   0.154E+03 0.434E+02 -.107E+03   -.359E+01 -.507E+00 -.264E+01
   0.955E+02 -.680E+02 0.648E+02   -.949E+02 0.677E+02 -.646E+02   -.687E+00 0.338E+00 -.202E+00
   -.867E+02 0.147E+02 0.331E+02   0.850E+02 -.165E+02 -.303E+02   0.179E+01 0.187E+01 -.294E+01
   -.161E+03 0.187E+02 -.228E+03   0.164E+03 -.433E+02 0.243E+03   -.311E+01 0.248E+02 -.157E+02
   -.138E+03 0.136E+02 -.306E+03   0.139E+03 -.422E+02 0.322E+03   -.900E+00 0.287E+02 -.163E+02
   0.202E+03 -.143E+03 -.352E+03   -.194E+03 0.155E+03 0.378E+03   -.777E+01 -.119E+02 -.259E+02
   -.248E+03 -.247E+02 0.244E+03   0.269E+03 0.259E+02 -.251E+03   -.214E+02 -.124E+01 0.706E+01
   0.220E+03 -.581E+02 0.276E+03   -.225E+03 0.863E+02 -.288E+03   0.477E+01 -.283E+02 0.118E+02
   0.129E+03 -.990E+02 -.211E+03   -.119E+03 0.115E+03 0.232E+03   -.101E+02 -.165E+02 -.209E+02
   -.780E+02 -.139E+03 0.113E+03   0.106E+03 0.130E+03 -.113E+03   -.278E+02 0.958E+01 0.669E+00
   0.483E+02 -.201E+03 -.267E+03   -.277E+02 0.216E+03 0.289E+03   -.207E+02 -.155E+02 -.221E+02
   0.162E+03 -.113E+02 0.212E+03   -.165E+03 0.358E+02 -.228E+03   0.278E+01 -.246E+02 0.161E+02
   0.128E+03 -.497E+01 0.308E+03   -.129E+03 0.337E+02 -.325E+03   0.853E+00 -.288E+02 0.167E+02
   -.149E+03 -.425E+02 -.480E+02   0.154E+03 0.142E+02 0.594E+02   -.520E+01 0.284E+02 -.114E+02
   -.205E+03 0.272E+02 0.159E+03   0.224E+03 -.245E+02 -.157E+03   -.194E+02 -.269E+01 -.215E+01
   0.226E+03 -.353E+02 -.175E+03   -.246E+03 0.326E+02 0.175E+03   0.199E+02 0.269E+01 0.110E+00
   -.160E+03 0.160E+03 0.265E+03   0.150E+03 -.175E+03 -.286E+03   0.104E+02 0.156E+02 0.203E+02
   0.196E+03 0.762E+01 -.184E+03   -.217E+03 -.886E+01 0.191E+03   0.211E+02 0.125E+01 -.632E+01
   -.276E+02 0.207E+03 0.248E+03   0.676E+01 -.223E+03 -.270E+03   0.209E+02 0.160E+02 0.218E+02
   0.828E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.955E+01 0.545E+00
   -.189E+03 0.128E+03 0.335E+03   0.182E+03 -.140E+03 -.361E+03   0.709E+01 0.122E+02 0.255E+02
   -.189E+03 -.292E+03 0.907E+02   0.182E+03 0.323E+03 -.838E+02   0.722E+01 -.309E+02 -.688E+01
   -.170E+03 -.282E+03 0.193E+02   0.162E+03 0.315E+03 -.139E+02   0.770E+01 -.334E+02 -.541E+01
   0.399E+03 -.630E+02 -.369E+02   -.427E+03 0.494E+02 0.509E+02   0.277E+02 0.136E+02 -.141E+02
   -.223E+03 0.301E+03 -.140E+03   0.235E+03 -.313E+03 0.152E+03   -.120E+02 0.119E+02 -.120E+02
   -.978E+02 -.378E+03 0.184E+03   0.829E+02 0.407E+03 -.184E+03   0.150E+02 -.294E+02 0.136E-01
   0.387E+03 -.158E+03 0.221E+02   -.413E+03 0.159E+03 -.528E+01   0.269E+02 -.655E+00 -.169E+02
   -.173E+03 0.183E+03 -.207E+03   0.181E+03 -.192E+03 0.218E+03   -.814E+01 0.911E+01 -.119E+02
   0.400E+03 -.209E+03 0.530E+02   -.431E+03 0.207E+03 -.423E+02   0.311E+02 0.232E+01 -.107E+02
   -.590E+02 0.276E+03 0.412E+02   0.791E+02 -.279E+03 -.264E+02   -.202E+02 0.280E+01 -.149E+02
   0.200E+03 -.314E+03 0.159E+03   -.212E+03 0.326E+03 -.170E+03   0.122E+02 -.121E+02 0.112E+02
   -.338E+03 0.218E+03 -.102E+03   0.369E+03 -.216E+03 0.900E+02   -.314E+02 -.170E+01 0.117E+02
   0.176E+03 -.212E+03 0.178E+03   -.183E+03 0.220E+03 -.190E+03   0.719E+01 -.811E+01 0.126E+02
   0.561E+02 -.270E+03 -.521E+02   -.766E+02 0.273E+03 0.373E+02   0.206E+02 -.378E+01 0.148E+02
   -.408E+03 0.582E+02 0.216E+02   0.436E+03 -.444E+02 -.355E+02   -.278E+02 -.138E+02 0.140E+02
   -.392E+03 0.223E+03 0.199E+02   0.418E+03 -.223E+03 -.367E+02   -.267E+02 0.188E+00 0.168E+02
   0.255E+03 0.330E+03 -.277E+02   -.241E+03 -.360E+03 0.273E+02   -.139E+02 0.301E+02 0.460E+00
   0.169E+03 0.289E+03 -.117E+03   -.161E+03 -.320E+03 0.111E+03   -.771E+01 0.314E+02 0.570E+01
   0.164E+03 0.316E+03 -.443E+02   -.156E+03 -.349E+03 0.394E+02   -.812E+01 0.331E+02 0.488E+01
   0.683E+02 -.142E+03 -.331E+03   -.464E+02 0.148E+03 0.355E+03   -.219E+02 -.610E+01 -.242E+02
   0.398E+02 -.220E+03 -.362E+03   -.163E+02 0.232E+03 0.382E+03   -.235E+02 -.121E+02 -.202E+02
   0.833E+02 0.101E+03 -.332E+03   -.940E+02 -.797E+02 0.349E+03   0.107E+02 -.214E+02 -.178E+02
   -.150E+02 0.250E+03 0.357E+03   -.880E+01 -.264E+03 -.381E+03   0.238E+02 0.143E+02 0.246E+02
   -.107E+03 -.137E+03 0.273E+03   0.122E+03 0.116E+03 -.287E+03   -.150E+02 0.218E+02 0.135E+02
   0.150E+03 0.201E+03 -.139E+03   -.166E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.110E+02
   -.710E+02 0.126E+03 0.306E+03   0.497E+02 -.133E+03 -.331E+03   0.213E+02 0.648E+01 0.245E+02
   0.140E+03 0.123E+03 -.210E+03   -.160E+03 -.108E+03 0.221E+03   0.200E+02 -.148E+02 -.109E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.869E+02 -.180E+03   -.199E+02 0.151E+02 0.962E+01
   -.108E+03 -.114E+03 0.321E+03   0.120E+03 0.935E+02 -.338E+03   -.118E+02 0.209E+02 0.172E+02
   0.102E+02 -.316E+03 -.266E+03   0.135E+02 0.330E+03 0.290E+03   -.238E+02 -.140E+02 -.241E+02
   -.512E+02 0.244E+03 0.359E+03   0.278E+02 -.256E+03 -.380E+03   0.235E+02 0.119E+02 0.208E+02
   0.226E+03 -.805E+02 0.406E+03   -.238E+03 0.780E+02 -.429E+03   0.122E+02 0.252E+01 0.224E+02
   -.146E+03 0.330E+02 -.436E+03   0.156E+03 -.312E+02 0.456E+03   -.102E+02 -.183E+01 -.193E+02
   0.191E+03 -.747E+02 0.413E+03   -.200E+03 0.722E+02 -.434E+03   0.938E+01 0.254E+01 0.208E+02
   0.188E+03 -.193E+02 0.282E+03   -.184E+03 0.397E+02 -.305E+03   -.346E+01 -.205E+02 0.226E+02
   -.187E+03 0.235E+02 -.301E+03   0.184E+03 -.435E+02 0.324E+03   0.364E+01 0.201E+02 -.233E+02
   -.254E+03 0.105E+03 -.382E+03   0.266E+03 -.103E+03 0.405E+03   -.120E+02 -.234E+01 -.232E+02
   0.132E+03 -.238E+03 -.958E+02   -.136E+03 0.250E+03 0.754E+02   0.399E+01 -.125E+02 0.204E+02
   0.135E+03 -.255E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.641E+01 -.157E+02 0.741E+01
   0.146E+03 0.277E+03 -.731E+02   -.147E+03 -.293E+03 0.473E+02   0.355E+00 0.168E+02 0.259E+02
   -.463E+03 -.621E+02 0.530E+02   0.487E+03 0.565E+02 -.601E+02   -.241E+02 0.566E+01 0.715E+01
   0.166E+03 0.388E+03 0.346E+02   -.170E+03 -.415E+03 -.578E+02   0.371E+01 0.278E+02 0.233E+02
   0.102E+03 0.276E+03 -.357E+02   -.102E+03 -.299E+03 0.127E+02   -.149E+00 0.234E+02 0.231E+02
   -.380E+03 0.856E+02 -.105E+03   0.406E+03 -.941E+02 0.866E+02   -.257E+02 0.861E+01 0.183E+02
   -.439E+03 0.640E+02 0.122E+03   0.457E+03 -.695E+02 -.129E+03   -.180E+02 0.554E+01 0.706E+01
   0.937E+02 -.328E+03 -.139E+03   -.940E+02 0.345E+03 0.131E+03   0.282E+00 -.166E+02 0.831E+01
   0.412E+03 -.586E+02 -.110E+03   -.430E+03 0.633E+02 0.118E+03   0.180E+02 -.467E+01 -.728E+01
   0.232E+02 0.301E+03 0.172E+03   -.238E+02 -.319E+03 -.163E+03   0.580E+00 0.182E+02 -.822E+01
   0.538E+03 -.843E+02 -.992E+01   -.563E+03 0.921E+02 0.165E+02   0.244E+02 -.782E+01 -.655E+01
   0.373E+03 -.641E+02 0.765E+02   -.398E+03 0.715E+02 -.582E+02   0.251E+02 -.739E+01 -.183E+02
   -.129E+03 0.232E+03 0.719E+02   0.132E+03 -.244E+03 -.515E+02   -.311E+01 0.121E+02 -.206E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.629E+01 0.150E+02 -.766E+01
   -.186E+03 -.339E+03 -.120E+01   0.192E+03 0.365E+03 0.248E+02   -.532E+01 -.264E+02 -.237E+02
   -.846E+02 -.295E+03 -.375E+01   0.843E+02 0.320E+03 0.262E+02   0.324E+00 -.249E+02 -.225E+02
   -.150E+03 -.295E+03 0.887E+02   0.150E+03 0.312E+03 -.629E+02   0.205E+00 -.172E+02 -.259E+02
 -----------------------------------------------------------------------------------------------
   0.196E+01 -.459E+01 0.288E+01   0.426E-12 -.512E-12 -.782E-13   -.238E+01 0.496E+01 -.308E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04669      4.55903      9.34340        -0.025252      0.107257      0.004532
      1.56125      5.22464     11.33714         0.000613     -0.009626     -0.019600
      8.40068      1.30600      6.43735        -0.000769     -0.002796     -0.000753
     -1.48984     10.64918      8.27058         0.004595     -0.002126     -0.000415
      5.39129      6.68825      3.31825         0.004971      0.006615      0.010305
     -3.00042      7.98901      8.16175         0.004417      0.004402     -0.003789
      3.76051      4.07428      3.37994        -0.006813     -0.008109      0.007499
      3.18223      7.86188     11.28701         0.007797     -0.000266     -0.000695
      9.93052      3.94198      6.55669        -0.003065     -0.007496      0.003147
     -3.63509     11.83266     13.15218        -0.013232      0.002077      0.002128
     -1.51189      2.74998     13.05920         0.004538     -0.001613      0.011670
      5.38493      9.17295     13.19031         0.002006      0.000964     -0.002725
      8.45977      9.18947      1.64854        -0.009635     -0.006145     -0.013007
      1.57244      2.75891      1.45755        -0.004177     -0.006080      0.001294
     10.58507      0.09789      1.55342         0.001478      0.012391     -0.007068
     -1.50697      5.25624      8.20355         0.005075      0.003592      0.007178
      3.14752      7.84446      8.25841         0.001158     -0.013023     -0.008809
      9.97560      3.90986      3.40647        -0.006638     -0.002020     -0.006977
      5.28442      1.32085      3.44202        -0.003839     -0.008396     -0.008720
      1.66304     10.61500     11.26306         0.003266      0.003616      0.001028
     -3.01876      8.02302     11.31425         0.012261     -0.003776      0.008728
      8.43701      6.68437      6.50435        -0.011240     -0.000799     -0.012052
      3.73832      4.08730      6.38788        -0.004046      0.004925      0.001144
     -1.49023      2.68036      1.61982        -0.001120     -0.008380      0.002795
     -1.41775     10.71613     11.40118        -0.004154     -0.005447     -0.008873
     -1.45669      5.28588     11.40834         0.012882      0.009574      0.009655
      5.34245      1.29620      6.48794         0.000137     -0.001551      0.005822
      5.40496      9.14959      1.67350        -0.006878     -0.011427      0.005961
      5.38238      6.75165      6.44832        -0.001303      0.007781     -0.008226
     -3.68561     11.77558      1.55994         0.005876      0.004972      0.001683
      1.52524      5.16227      8.21876        -0.000724     -0.000517      0.020307
      1.57485     10.63557      8.19280        -0.005417     -0.001153     -0.011812
      8.36279      1.23486      3.30026        -0.000061     -0.001589      0.008899
      8.44804      9.24600     13.08579         0.001190      0.001982     -0.004471
      8.41776      6.65667      3.30240        -0.018976     -0.005926     -0.001829
     10.63685      0.15577     13.12836         0.011745      0.002429      0.008604
      1.53943      2.78384     13.00273         0.010091      0.006020     -0.004786
     11.73635      1.33302      1.95872        -0.002009      0.005757      0.001557
     -1.87730      9.31446     11.73342         0.001698      0.008789     -0.001357
      0.03924      5.46566     11.87752         0.006140     -0.006540     -0.012101
     -1.80795      6.92909      7.99287        -0.004365      0.002024      0.004329
      1.93269      6.60854      7.97851         0.004885     -0.018758     -0.000752
      6.83205      1.57905      6.85031         0.007842     -0.004675     -0.013007
      4.93596     10.87509     13.18008        -0.001777      0.005638      0.009503
      6.80858      9.49024      2.15822        -0.008512     -0.004505     -0.004210
     -4.77455     10.58969     12.73879         0.000733     -0.010481     -0.002476
      8.82536      2.63431      2.96333         0.000360     -0.010128      0.000271
      4.98283      5.29787      6.70782         0.006425      0.029982      0.020084
      4.94136      2.97959      3.48955        -0.000468      0.003054      0.009497
      1.99506      8.95266     11.25109        -0.000373     -0.005849     -0.009577
      0.07645     10.38099      7.85197        -0.002116      0.000371      0.008425
      8.74130      5.01079      6.69975         0.005187      0.001307     -0.006016
      0.13272      2.43377     12.53409         0.009990      0.003492      0.007357
      2.01449      1.05482      1.46497        -0.000677     -0.012556     -0.010349
      6.92817      6.45970      2.81655        -0.003007      0.001949      0.010055
     11.34674      3.78377      2.34830         0.005420     -0.009494     -0.003801
     -2.27936     11.77146     12.06287         0.004168     -0.004708      0.002056
     -2.06492      4.17039     12.24134         0.004243      0.004696     -0.007723
     11.14917      4.20380      7.53755        -0.004490      0.003821     -0.003779
      4.35892      7.72172      7.00690         0.008143     -0.019936      0.002916
      4.84263      0.27150      7.53367         0.003486     -0.015588      0.001334
      4.29615      8.18531     12.37189        -0.006948      0.007622     -0.007520
      4.82399      8.03544      2.59517         0.012465     -0.010710      0.004253
      4.23394      0.37268      2.45959        -0.003977      0.011081      0.000750
     -4.23210      7.73326      7.19337         0.002883     -0.003634      0.002302
      2.12550      3.87397     12.05918        -0.011594      0.013170     -0.002067
      2.67777      3.72434      2.27634         0.000407     -0.015385      0.008763
      2.70610     11.57956     12.23431         0.011693     -0.009411      0.004367
      9.02317      7.77402      2.46960        -0.005292     -0.010720      0.002519
      2.06626     11.67712      7.16064        -0.003143      0.007719     -0.001092
      2.52892      4.18187      7.63618        -0.014007      0.017677      0.003398
     -4.37826      8.13363     12.38523        -0.003284      0.007146      0.003229
      9.23348      0.17672      2.65152        -0.003502      0.003389      0.000735
     -0.05201      2.82995      2.08650        -0.006014     -0.003278     -0.003893
      0.02636     10.93733     11.78102        -0.000289     -0.002618      0.003337
     -2.15760      6.57550     11.74292         0.000221     -0.002470     -0.012210
      0.14564      4.89085      7.68606         0.017832      0.004870      0.001432
      2.34081      9.37529      7.94397        -0.002214      0.008640      0.010343
      4.54458      2.54687      6.67477        -0.000312     -0.007319     -0.013127
      7.01894      9.09200     12.59422         0.005465     -0.000351      0.003420
      4.48376     10.32905      1.85967         0.005955     -0.009909     -0.007211
      2.45668      1.59692     12.85418        -0.005360      0.001343      0.010679
      9.13876      5.37367      2.98463        -0.003208      0.005738      0.007268
      6.75996      7.02853      6.98490        -0.021496     -0.001843     -0.004566
      6.92162      1.01106      2.90744         0.002735      0.001600      0.000639
     -2.38174      9.48111      7.73986         0.010519      0.010686      0.005797
      2.48870      6.43213     11.72183        -0.007640     -0.013561     -0.005143
      4.47751      5.47975      2.90702         0.007606      0.012296     -0.012384
     11.22738      1.47201     12.63701        -0.003098     -0.008282      0.000052
     -4.28270     10.46971      2.07285         0.005172      0.004270      0.001906
      9.29558      2.46157      6.98846        -0.009103     -0.009819     -0.008289
     -1.58465      2.92839      0.11619         0.000314     -0.010668      0.006518
     -1.55572     10.95432      9.85628         0.004408     -0.010399      0.000771
     -1.45747      4.92852      9.94901         0.002514     -0.000075      0.012796
      3.80959      7.69636      9.81331        -0.002061     -0.011927     -0.001826
      5.25463      0.68365      5.10992         0.002193      0.003815      0.006869
      5.40934      8.62888      0.25347         0.003629     -0.000694      0.009073
     -3.11011     11.57154      0.15003        -0.008177     -0.009279      0.005580
     10.40668      3.77633      5.03231        -0.002027     -0.002984      0.000754
      5.38875      7.00784      4.90573        -0.007921     -0.022811     -0.010018
     -3.46447      8.13273      9.69121         0.003716      0.002413     -0.001615
      1.52092      4.87810      9.75674         0.003925      0.020077      0.009881
      3.10386      4.29713      4.83109         0.018022      0.010285      0.006657
     10.07581      0.33154     14.54838         0.007706      0.003176     -0.003101
      8.52067      9.01258     14.59231        -0.000037      0.010240     -0.005994
      8.48213      1.00954      4.84892        -0.002713      0.006035     -0.000516
      1.70733     11.21191      9.58075        -0.001027     -0.006756     -0.013258
      1.53275      3.33830     14.41133        -0.002306     -0.004904     -0.010052
      8.39827      7.02453      4.75920        -0.000310     -0.001480     -0.010210
 -----------------------------------------------------------------------------------
    total drift:                               -0.425877      0.375537     -0.198727


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.63971904 eV

  energy  without entropy=    -1008.63971904  energy(sigma->0) =    -1008.63971904
 


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


    POTLOK:  cpu time      2.2568: real time      2.2621


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


 stress matrix after NEB project (eV)
     -0.69146      0.02959     -0.04779
      0.02597     -0.66988     -0.08665
     -0.04789     -0.08429     -0.84492
  FORCES: max atom, RMS     0.110283    0.016995
  FORCE total and by dimension    0.177428    0.107257
  Stress total and by dimension    1.288987    0.844922


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


    WAVPRE:  cpu time     11.7340: real time     11.8213
    FEWALD:  cpu time      0.0019: real time      0.0021
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45368.70 KBytes
  max/ min on nodes  :       1595.74        993.73

    ORTHCH:  cpu time      0.1659: real time      0.1663
    POTLOK:  cpu time      2.3079: real time      2.3134
    EDDIAG:  cpu time      0.4892: real time      0.4905
     LOOP+:  cpu time     50.0782: real time     50.2696


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




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


    TRIAL :  cpu time      3.0979: real time      3.1053
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1066: real time      3.1140

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.4736308E-03  (-0.2449937E-01)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555854 magnetization      -0.0675032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65281.12586362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04360054
  PAW double counting   =     84500.66024569   -91934.11500896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.18142953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64019254 eV

  energy without entropy =    -1008.64019254  energy(sigma->0) =    -1008.64019254


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




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


    TRIAL :  cpu time      2.9793: real time      2.9863
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9804: real time      2.9879

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.4864574E-03  (-0.4864570E-03)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555854 magnetization      -0.0675032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65281.12586362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04360054
  PAW double counting   =     84500.66024569   -91934.11500896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.18191599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64067899 eV

  energy without entropy =    -1008.64067899  energy(sigma->0) =    -1008.64067899


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




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


    TRIAL :  cpu time      3.1243: real time      3.1317
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1252: real time      3.1329

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.5681292E-04  (-0.5681454E-04)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555854 magnetization      -0.0675032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65281.12586362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04360054
  PAW double counting   =     84500.66024569   -91934.11500896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.18197280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64073581 eV

  energy without entropy =    -1008.64073581  energy(sigma->0) =    -1008.64073581


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




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


    TRIAL :  cpu time      2.2397: real time      2.2450
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2406: real time      2.2462

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.5335387E-05  (-0.5335161E-05)
 number of electron     771.0000150 magnetization       1.0000000
 augmentation part      164.3555854 magnetization      -0.0675032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65281.12586362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04360054
  PAW double counting   =     84500.66024569   -91934.11500896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.18197814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64074114 eV

  energy without entropy =    -1008.64074114  energy(sigma->0) =    -1008.64074114


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




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


    TRIAL :  cpu time      1.8962: real time      1.9007
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      2.0469: real time      2.0520

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9305950E-06  (-0.9303351E-06)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3686471 magnetization      -0.0675820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65281.12586362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04360054
  PAW double counting   =     84500.66024569   -91934.11500896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.18197907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64074207 eV

  energy without entropy =    -1008.64074207  energy(sigma->0) =    -1008.64074207


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




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


    POTLOK:  cpu time      0.4388: real time      0.4399
    SETDIJ:  cpu time      1.7908: real time      1.7951
    TRIAL :  cpu time      1.9127: real time      1.9177
    CORREC:  cpu time     12.7844: real time     12.8157
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     17.0789: real time     17.1208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1577562E-02  (-0.1206430E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3687725 magnetization      -0.0675785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65267.69086045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22678952
  PAW double counting   =     84538.22844002   -91972.71473463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.76706233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63916451 eV

  energy without entropy =    -1008.63916451  energy(sigma->0) =    -1008.63916451


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




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


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8922: real time      1.8967
    TRIAL :  cpu time      1.9393: real time      1.9441
    CORREC:  cpu time     12.7233: real time     12.7545
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time     17.1920: real time     17.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125435E-04  (-0.1132619E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3689726 magnetization      -0.0675731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65267.72840520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22865834
  PAW double counting   =     84538.22833652   -91972.72490099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.72112778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63917576 eV

  energy without entropy =    -1008.63917576  energy(sigma->0) =    -1008.63917576


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8356: real time      1.8399
    TRIAL :  cpu time      1.8194: real time      1.8240
    CORREC:  cpu time     12.8068: real time     12.8382
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time     17.0774: real time     17.1196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714936E-04  (-0.1021157E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3692821 magnetization      -0.0675649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65267.78897313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23172197
  PAW double counting   =     84538.22247476   -91972.73475422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.64792564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63919291 eV

  energy without entropy =    -1008.63919291  energy(sigma->0) =    -1008.63919291


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.9188: real time      1.9233
    TRIAL :  cpu time      1.8933: real time      1.8980
    CORREC:  cpu time     12.8648: real time     12.9001
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.2845: real time     17.3309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480004E-04  (-0.1063434E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3697373 magnetization      -0.0675534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65267.88465667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23667191
  PAW double counting   =     84538.20042961   -91972.73556310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.53436280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63921771 eV

  energy without entropy =    -1008.63921771  energy(sigma->0) =    -1008.63921771


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




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


    POTLOK:  cpu time      0.4412: real time      0.4425
    SETDIJ:  cpu time      1.8297: real time      1.8348
    TRIAL :  cpu time      1.9757: real time      1.9816
    CORREC:  cpu time     12.7372: real time     12.7735
    CHARGE:  cpu time      0.1509: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     17.1356: real time     17.1851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3382580E-04  (-0.1116179E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3703555 magnetization      -0.0675386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.03088870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24449184
  PAW double counting   =     84538.13721607   -91972.70262850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.36570560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63925154 eV

  energy without entropy =    -1008.63925154  energy(sigma->0) =    -1008.63925154


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




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


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.8402: real time      1.8453
    TRIAL :  cpu time      1.8207: real time      1.8262
    CORREC:  cpu time      2.8047: real time      2.8125
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.0673: real time      7.0873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4437187E-04  ( 0.1022041E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3704711 magnetization      -0.0675362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.24369960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25646251
  PAW double counting   =     84537.97684637   -91972.57548948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.13167906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63929591 eV

  energy without entropy =    -1008.63929591  energy(sigma->0) =    -1008.63929591


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




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


    POTLOK:  cpu time      0.4464: real time      0.4476
    SETDIJ:  cpu time      1.8552: real time      1.8600
    TRIAL :  cpu time      1.8207: real time      1.8261
    CORREC:  cpu time      2.6852: real time      2.6927
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      6.9591: real time      6.9789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9733340E-05  ( 0.6462338E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3705792 magnetization      -0.0675341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.28851030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25918054
  PAW double counting   =     84537.92029185   -91972.52232118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.08620990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63930564 eV

  energy without entropy =    -1008.63930564  energy(sigma->0) =    -1008.63930564


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




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


    POTLOK:  cpu time      0.4446: real time      0.4458
    SETDIJ:  cpu time      1.8663: real time      1.8713
    TRIAL :  cpu time      1.9034: real time      1.9092
    CORREC:  cpu time      2.6642: real time      2.6718
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0308: real time      7.0508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9077106E-05  ( 0.4791573E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3706820 magnetization      -0.0675322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.32957329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26171914
  PAW double counting   =     84537.86282872   -91972.46725434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.04529830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63931472 eV

  energy without entropy =    -1008.63931472  energy(sigma->0) =    -1008.63931472


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




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


    POTLOK:  cpu time      0.4524: real time      0.4536
    SETDIJ:  cpu time      1.9533: real time      1.9587
    TRIAL :  cpu time      1.8998: real time      1.9053
    CORREC:  cpu time      2.7379: real time      2.7455
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.2121: real time      7.2325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8554067E-05  ( 0.3898940E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3707809 magnetization      -0.0675305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.36760990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26410942
  PAW double counting   =     84537.80502751   -91972.41112827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.00798538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63932328 eV

  energy without entropy =    -1008.63932328  energy(sigma->0) =    -1008.63932328


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




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


    POTLOK:  cpu time      0.5056: real time      0.5070
    SETDIJ:  cpu time      1.8775: real time      1.8827
    TRIAL :  cpu time      1.8382: real time      1.8439
    CORREC:  cpu time      2.7527: real time      2.7602
    CHARGE:  cpu time      0.1572: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.1321: real time      7.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8115196E-05  ( 0.3359572E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3708768 magnetization      -0.0675290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.40315215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26637433
  PAW double counting   =     84537.74732904   -91972.35457508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.97357088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63933139 eV

  energy without entropy =    -1008.63933139  energy(sigma->0) =    -1008.63933139


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




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


    POTLOK:  cpu time      0.4717: real time      0.4731
    SETDIJ:  cpu time      1.8709: real time      1.8758
    TRIAL :  cpu time      1.9074: real time      1.9131
    CORREC:  cpu time      2.6830: real time      2.6904
    CHARGE:  cpu time      0.1509: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0847: real time      7.1051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7736366E-05  ( 0.2989611E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3709704 magnetization      -0.0675276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.43660799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26853181
  PAW double counting   =     84537.69002956   -91972.29802844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.94152741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63933913 eV

  energy without entropy =    -1008.63933913  energy(sigma->0) =    -1008.63933913


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




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


    POTLOK:  cpu time      0.4460: real time      0.4473
    SETDIJ:  cpu time      1.8476: real time      1.8527
    TRIAL :  cpu time      1.9359: real time      1.9414
    CORREC:  cpu time      2.7776: real time      2.7853
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.1594: real time      7.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7405048E-05  ( 0.2717986E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3710622 magnetization      -0.0675264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.46829625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27059616
  PAW double counting   =     84537.63332601   -91972.24178523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.91145057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63934653 eV

  energy without entropy =    -1008.63934653  energy(sigma->0) =    -1008.63934653


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




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


    POTLOK:  cpu time      0.4473: real time      0.4487
    SETDIJ:  cpu time      1.8509: real time      1.8560
    TRIAL :  cpu time      1.8842: real time      1.8899
    CORREC:  cpu time      2.6887: real time      2.6960
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.0229: real time      7.0431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112249E-05  ( 0.2504109E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3711525 magnetization      -0.0675254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.49847229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27257917
  PAW double counting   =     84537.57733432   -91972.18603463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.88302356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63935364 eV

  energy without entropy =    -1008.63935364  energy(sigma->0) =    -1008.63935364


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




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


    POTLOK:  cpu time      0.4443: real time      0.4456
    SETDIJ:  cpu time      1.8192: real time      1.8242
    TRIAL :  cpu time      1.8196: real time      1.8253
    CORREC:  cpu time      2.6628: real time      2.6700
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      6.8981: real time      6.9178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6851915E-05  ( 0.2334976E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3712415 magnetization      -0.0675245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.52734332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27449064
  PAW double counting   =     84537.52211649   -91972.13089294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.85599471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63936050 eV

  energy without entropy =    -1008.63936050  energy(sigma->0) =    -1008.63936050


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




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


    POTLOK:  cpu time      0.4453: real time      0.4467
    SETDIJ:  cpu time      1.8391: real time      1.8442
    TRIAL :  cpu time      1.9619: real time      1.9678
    CORREC:  cpu time      2.7479: real time      2.7552
    CHARGE:  cpu time      0.1510: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.1462: real time      7.1667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6616538E-05  ( 0.2199472E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3713293 magnetization      -0.0675238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.55507586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27633850
  PAW double counting   =     84537.46773411   -91972.07646252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.83016469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63936711 eV

  energy without entropy =    -1008.63936711  energy(sigma->0) =    -1008.63936711


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




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


    POTLOK:  cpu time      0.4573: real time      0.4583
    SETDIJ:  cpu time      1.8980: real time      1.9032
    TRIAL :  cpu time      1.8417: real time      1.8472
    CORREC:  cpu time      2.7163: real time      2.7236
    CHARGE:  cpu time      0.1511: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0653: real time      7.0854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6400311E-05  ( 0.2092539E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3714162 magnetization      -0.0675233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.58180296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27812903
  PAW double counting   =     84537.41425538   -91972.02284278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.80537552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63937351 eV

  energy without entropy =    -1008.63937351  energy(sigma->0) =    -1008.63937351


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




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


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      1.8469: real time      1.8520
    TRIAL :  cpu time      1.8645: real time      1.8702
    CORREC:  cpu time      2.8652: real time      2.8732
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.1758: real time      7.1963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6200484E-05  ( 0.2005440E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3715021 magnetization      -0.0675229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.60763760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27986775
  PAW double counting   =     84537.36171263   -91971.97008965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.78149619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63937971 eV

  energy without entropy =    -1008.63937971  energy(sigma->0) =    -1008.63937971


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




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


    POTLOK:  cpu time      0.4489: real time      0.4501
    SETDIJ:  cpu time      1.8448: real time      1.8498
    TRIAL :  cpu time      1.8781: real time      1.8836
    CORREC:  cpu time      2.6795: real time      2.6871
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0035: real time      7.0236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6015413E-05  ( 0.1934774E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3715871 magnetization      -0.0675227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.63267532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28155940
  PAW double counting   =     84537.31011923   -91971.91823445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.75841794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63938573 eV

  energy without entropy =    -1008.63938573  energy(sigma->0) =    -1008.63938573


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




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


    POTLOK:  cpu time      0.4471: real time      0.4483
    SETDIJ:  cpu time      1.8410: real time      1.8464
    TRIAL :  cpu time      1.8912: real time      1.8967
    CORREC:  cpu time      2.7077: real time      2.7154
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0385: real time      7.0591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5843147E-05  ( 0.1877426E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3716712 magnetization      -0.0675227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.65699729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28320810
  PAW double counting   =     84537.25947687   -91971.86729266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.73604994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63939157 eV

  energy without entropy =    -1008.63939157  energy(sigma->0) =    -1008.63939157


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




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


    POTLOK:  cpu time      0.4452: real time      0.4465
    SETDIJ:  cpu time      1.8099: real time      1.8151
    TRIAL :  cpu time      1.8206: real time      1.8259
    CORREC:  cpu time      2.6499: real time      2.6574
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      6.8817: real time      6.9016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5681519E-05  ( 0.1832899E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3717546 magnetization      -0.0675228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.68067098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28481726
  PAW double counting   =     84537.20978823   -91971.81727773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.71431739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63939725 eV

  energy without entropy =    -1008.63939725  energy(sigma->0) =    -1008.63939725


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




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


    POTLOK:  cpu time      0.5227: real time      0.5241
    SETDIJ:  cpu time      1.8618: real time      1.8670
    TRIAL :  cpu time      1.8635: real time      1.8689
    CORREC:  cpu time      2.6570: real time      2.6646
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.0627: real time      7.0831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5529233E-05  ( 0.1758320E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3718374 magnetization      -0.0675229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.70375477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28638989
  PAW double counting   =     84537.16104836   -91971.76819305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.69315656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63940278 eV

  energy without entropy =    -1008.63940278  energy(sigma->0) =    -1008.63940278


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




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


    POTLOK:  cpu time      0.5218: real time      0.5232
    SETDIJ:  cpu time      1.9155: real time      1.9208
    TRIAL :  cpu time      1.8246: real time      1.8301
    CORREC:  cpu time      2.7142: real time      2.7216
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.1280: real time      7.1483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403257E-05  ( 0.1680421E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3719196 magnetization      -0.0675231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.72632323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28793082
  PAW double counting   =     84537.11304419   -91971.71982900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.67249432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63940819 eV

  energy without entropy =    -1008.63940819  energy(sigma->0) =    -1008.63940819


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




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


    POTLOK:  cpu time      0.4487: real time      0.4499
    SETDIJ:  cpu time      1.8260: real time      1.8311
    TRIAL :  cpu time      1.8315: real time      1.8371
    CORREC:  cpu time      2.7684: real time      2.7760
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.0374: real time      7.0574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5290625E-05  ( 0.1614984E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3720014 magnetization      -0.0675233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.74842799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28944308
  PAW double counting   =     84537.06569918   -91971.67211314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.65227795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63941348 eV

  energy without entropy =    -1008.63941348  energy(sigma->0) =    -1008.63941348


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




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


    POTLOK:  cpu time      0.4490: real time      0.4505
    SETDIJ:  cpu time      1.9073: real time      1.9124
    TRIAL :  cpu time      1.8230: real time      1.8286
    CORREC:  cpu time      2.6578: real time      2.6650
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      6.9889: real time      7.0089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5182461E-05  ( 0.1560870E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3720827 magnetization      -0.0675236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.77010441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29092839
  PAW double counting   =     84537.01902984   -91971.62506706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.63246877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63941866 eV

  energy without entropy =    -1008.63941866  energy(sigma->0) =    -1008.63941866


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




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


    POTLOK:  cpu time      0.4549: real time      0.4566
    SETDIJ:  cpu time      1.8626: real time      1.8675
    TRIAL :  cpu time      1.8957: real time      1.9013
    CORREC:  cpu time      2.7527: real time      2.7603
    CHARGE:  cpu time      0.1650: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.1317: real time      7.1525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079346E-05  ( 0.1514732E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3721634 magnetization      -0.0675239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.79138728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29238860
  PAW double counting   =     84536.97303347   -91971.57869288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.61302899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63942374 eV

  energy without entropy =    -1008.63942374  energy(sigma->0) =    -1008.63942374


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




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


    POTLOK:  cpu time      0.4793: real time      0.4807
    SETDIJ:  cpu time      1.8978: real time      1.9030
    TRIAL :  cpu time      1.8659: real time      1.8712
    CORREC:  cpu time      2.7081: real time      2.7157
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1034: real time      7.1237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4980320E-05  ( 0.1474399E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3722435 magnetization      -0.0675242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.81230417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29382514
  PAW double counting   =     84536.92770932   -91971.53299241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.59392995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63942872 eV

  energy without entropy =    -1008.63942872  energy(sigma->0) =    -1008.63942872


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




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


    POTLOK:  cpu time      0.4496: real time      0.4509
    SETDIJ:  cpu time      1.8342: real time      1.8393
    TRIAL :  cpu time      1.8399: real time      1.8459
    CORREC:  cpu time      2.6890: real time      2.6963
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      6.9650: real time      6.9855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4885282E-05  ( 0.1436823E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3723230 magnetization      -0.0675245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.83287951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29523932
  PAW double counting   =     84536.88305481   -91971.48796486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.57514671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63943360 eV

  energy without entropy =    -1008.63943360  energy(sigma->0) =    -1008.63943360


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




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


    POTLOK:  cpu time      0.4663: real time      0.4677
    SETDIJ:  cpu time      1.8548: real time      1.8600
    TRIAL :  cpu time      1.8737: real time      1.8793
    CORREC:  cpu time      2.6869: real time      2.6941
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0341: real time      7.0540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4795220E-05  ( 0.1400966E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3724019 magnetization      -0.0675247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.85313696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29663248
  PAW double counting   =     84536.83905252   -91971.44359399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.55665579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63943840 eV

  energy without entropy =    -1008.63943840  energy(sigma->0) =    -1008.63943840


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




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


    POTLOK:  cpu time      0.4515: real time      0.4529
    SETDIJ:  cpu time      1.8491: real time      1.8542
    TRIAL :  cpu time      1.9724: real time      1.9783
    CORREC:  cpu time      2.7063: real time      2.7137
    CHARGE:  cpu time      0.1521: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.1325: real time      7.1531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4709771E-05  ( 0.1368296E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3724802 magnetization      -0.0675249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.87309786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29800582
  PAW double counting   =     84536.79568811   -91971.39986661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.53843592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63944311 eV

  energy without entropy =    -1008.63944311  energy(sigma->0) =    -1008.63944311


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




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


    POTLOK:  cpu time      0.4461: real time      0.4471
    SETDIJ:  cpu time      1.8916: real time      1.8968
    TRIAL :  cpu time      1.9003: real time      1.9060
    CORREC:  cpu time      2.6951: real time      2.7026
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.0853: real time      7.1056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629212E-05  ( 0.1337068E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3725580 magnetization      -0.0675251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.89278624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29936076
  PAW double counting   =     84536.75293199   -91971.35675474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.52046286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63944774 eV

  energy without entropy =    -1008.63944774  energy(sigma->0) =    -1008.63944774


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




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


    POTLOK:  cpu time      0.4497: real time      0.4509
    SETDIJ:  cpu time      1.8416: real time      1.8465
    TRIAL :  cpu time      1.8235: real time      1.8290
    CORREC:  cpu time      2.7198: real time      2.7274
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      6.9871: real time      7.0067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4552683E-05  ( 0.1308296E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3726351 magnetization      -0.0675253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.91222002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30069833
  PAW double counting   =     84536.71076865   -91971.31424351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.50271910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63945229 eV

  energy without entropy =    -1008.63945229  energy(sigma->0) =    -1008.63945229


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




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


    POTLOK:  cpu time      0.4507: real time      0.4519
    SETDIJ:  cpu time      1.8559: real time      1.8609
    TRIAL :  cpu time      1.9041: real time      1.9098
    CORREC:  cpu time      2.7139: real time      2.7216
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0773: real time      7.0974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4480069E-05  ( 0.1282052E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3727116 magnetization      -0.0675254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.93141508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30201956
  PAW double counting   =     84536.66916777   -91971.27230204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.48519033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63945677 eV

  energy without entropy =    -1008.63945677  energy(sigma->0) =    -1008.63945677


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




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


    POTLOK:  cpu time      0.4519: real time      0.4532
    SETDIJ:  cpu time      1.8358: real time      1.8407
    TRIAL :  cpu time      1.8585: real time      1.8641
    CORREC:  cpu time      2.7824: real time      2.7902
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0813: real time      7.1016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4410307E-05  ( 0.1257826E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3727876 magnetization      -0.0675254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.95038406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30332523
  PAW double counting   =     84536.62811188   -91971.23091263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.46786495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63946118 eV

  energy without entropy =    -1008.63946118  energy(sigma->0) =    -1008.63946118


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




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


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8731: real time      1.8782
    TRIAL :  cpu time      1.8682: real time      1.8737
    CORREC:  cpu time      2.7724: real time      2.7801
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1183: real time      7.1384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4343194E-05  ( 0.1235408E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3728629 magnetization      -0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.96913831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30461604
  PAW double counting   =     84536.58758382   -91971.19005775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.45073268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63946552 eV

  energy without entropy =    -1008.63946552  energy(sigma->0) =    -1008.63946552


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




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


    POTLOK:  cpu time      0.4527: real time      0.4539
    SETDIJ:  cpu time      1.8556: real time      1.8607
    TRIAL :  cpu time      1.8278: real time      1.8333
    CORREC:  cpu time      2.6727: real time      2.6800
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      6.9614: real time      6.9815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4278816E-05  ( 0.1212420E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3729375 magnetization      -0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65268.98768898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30589270
  PAW double counting   =     84536.54756402   -91971.14971752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.43378338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63946980 eV

  energy without entropy =    -1008.63946980  energy(sigma->0) =    -1008.63946980


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




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


    POTLOK:  cpu time      0.4506: real time      0.4519
    SETDIJ:  cpu time      1.8308: real time      1.8359
    TRIAL :  cpu time      1.8410: real time      1.8465
    CORREC:  cpu time      2.7749: real time      2.7847
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0500: real time      7.0719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4217654E-05  ( 0.1188584E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3730116 magnetization      -0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.00604705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30715592
  PAW double counting   =     84536.50803213   -91971.10987142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.41700695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63947402 eV

  energy without entropy =    -1008.63947402  energy(sigma->0) =    -1008.63947402


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




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


    POTLOK:  cpu time      0.4479: real time      0.4494
    SETDIJ:  cpu time      1.8149: real time      1.8197
    TRIAL :  cpu time      1.8274: real time      1.8329
    CORREC:  cpu time      2.7017: real time      2.7090
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      6.9680: real time      6.9882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4159738E-05  ( 0.1169114E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3730851 magnetization      -0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.02422324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30840637
  PAW double counting   =     84536.46896752   -91971.07049872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.40039345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63947818 eV

  energy without entropy =    -1008.63947818  energy(sigma->0) =    -1008.63947818


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




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


    POTLOK:  cpu time      0.5185: real time      0.5201
    SETDIJ:  cpu time      1.8547: real time      1.8596
    TRIAL :  cpu time      1.8385: real time      1.8442
    CORREC:  cpu time      2.7000: real time      2.7074
    CHARGE:  cpu time      0.1705: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.0833: real time      7.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103553E-05  ( 0.1152958E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3731580 magnetization      -0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.04222764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30964471
  PAW double counting   =     84536.43034973   -91971.03157887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.38393356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63948228 eV

  energy without entropy =    -1008.63948228  energy(sigma->0) =    -1008.63948228


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




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


    POTLOK:  cpu time      0.5130: real time      0.5144
    SETDIJ:  cpu time      1.8410: real time      1.8461
    TRIAL :  cpu time      1.8276: real time      1.8328
    CORREC:  cpu time      2.6916: real time      2.6990
    CHARGE:  cpu time      0.1514: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0256: real time      7.0456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4049158E-05  ( 0.1140440E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3732304 magnetization      -0.0675256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.06006964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31087154
  PAW double counting   =     84536.39215881   -91970.99309174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.36761864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63948633 eV

  energy without entropy =    -1008.63948633  energy(sigma->0) =    -1008.63948633


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




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


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      1.8312: real time      1.8360
    TRIAL :  cpu time      1.8353: real time      1.8408
    CORREC:  cpu time      2.7057: real time      2.7131
    CHARGE:  cpu time      0.1562: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      6.9809: real time      7.0006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3996538E-05  ( 0.1130041E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3733021 magnetization      -0.0675256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.07775855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31208748
  PAW double counting   =     84536.35437285   -91970.95501521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.35144026
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63949033 eV

  energy without entropy =    -1008.63949033  energy(sigma->0) =    -1008.63949033


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




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


    POTLOK:  cpu time      0.4511: real time      0.4525
    SETDIJ:  cpu time      1.8324: real time      1.8373
    TRIAL :  cpu time      1.8281: real time      1.8336
    CORREC:  cpu time      2.7387: real time      2.7462
    CHARGE:  cpu time      0.1516: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0027: real time      7.0228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3945723E-05  ( 0.1121886E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3733734 magnetization      -0.0675256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.09530240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31329307
  PAW double counting   =     84536.31697369   -91970.91733089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.33539110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63949428 eV

  energy without entropy =    -1008.63949428  energy(sigma->0) =    -1008.63949428


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      1.8354: real time      1.8405
    TRIAL :  cpu time      1.8845: real time      1.8898
    CORREC:  cpu time      2.6779: real time      2.6853
    CHARGE:  cpu time      0.1511: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.0074: real time      7.0272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3896712E-05  ( 0.1115597E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3734441 magnetization      -0.0675257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.11270926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31448884
  PAW double counting   =     84536.27994040   -91970.88001763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.31946386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63949817 eV

  energy without entropy =    -1008.63949817  energy(sigma->0) =    -1008.63949817


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




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


    POTLOK:  cpu time      0.4611: real time      0.4624
    SETDIJ:  cpu time      1.9865: real time      1.9920
    TRIAL :  cpu time      1.8837: real time      1.8894
    CORREC:  cpu time      2.6707: real time      2.6779
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1549: real time      7.1753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3849476E-05  ( 0.1110413E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3735143 magnetization      -0.0675257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.12998661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31567530
  PAW double counting   =     84536.24325394   -91970.84305614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.30365185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63950202 eV

  energy without entropy =    -1008.63950202  energy(sigma->0) =    -1008.63950202


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




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


    POTLOK:  cpu time      0.4715: real time      0.4729
    SETDIJ:  cpu time      1.9130: real time      1.9183
    TRIAL :  cpu time      1.8482: real time      1.8537
    CORREC:  cpu time      2.7343: real time      2.7416
    CHARGE:  cpu time      0.1515: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1193: real time      7.1398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3804220E-05  ( 0.1106152E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3735841 magnetization      -0.0675258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.14714185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31685296
  PAW double counting   =     84536.20689350   -91970.80642536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.28794841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63950583 eV

  energy without entropy =    -1008.63950583  energy(sigma->0) =    -1008.63950583


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




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


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8336: real time      1.8387
    TRIAL :  cpu time      1.8523: real time      1.8579
    CORREC:  cpu time      2.7035: real time      2.7108
    CHARGE:  cpu time      0.1510: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0077: real time      7.0276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3760884E-05  ( 0.1102180E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3736534 magnetization      -0.0675259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.16418200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31802228
  PAW double counting   =     84536.17083911   -91970.77010509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.27234724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63950959 eV

  energy without entropy =    -1008.63950959  energy(sigma->0) =    -1008.63950959


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




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


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8319: real time      1.8370
    TRIAL :  cpu time      1.9902: real time      1.9961
    CORREC:  cpu time      2.7335: real time      2.7412
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.1625: real time      7.1830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3719848E-05  ( 0.1098324E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3737223 magnetization      -0.0675260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.18111467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31918382
  PAW double counting   =     84536.13506621   -91970.73407038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.25684163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63951331 eV

  energy without entropy =    -1008.63951331  energy(sigma->0) =    -1008.63951331


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




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


    POTLOK:  cpu time      0.4569: real time      0.4581
    SETDIJ:  cpu time      1.8220: real time      1.8269
    TRIAL :  cpu time      1.9076: real time      1.9133
    CORREC:  cpu time      2.7696: real time      2.7763
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.1087: real time      7.1278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3680718E-05  ( 0.1094823E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3737908 magnetization      -0.0675261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.19794616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32033800
  PAW double counting   =     84536.09955639   -91970.69830253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.24142603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63951699 eV

  energy without entropy =    -1008.63951699  energy(sigma->0) =    -1008.63951699


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8590: real time      1.8634
    TRIAL :  cpu time      1.8273: real time      1.8318
    CORREC:  cpu time      2.6557: real time      2.6620
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      6.9465: real time      6.9636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643494E-05  ( 0.1090673E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3738588 magnetization      -0.0675263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.21468290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32148526
  PAW double counting   =     84536.06428971   -91970.66278129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.22609475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63952063 eV

  energy without entropy =    -1008.63952063  energy(sigma->0) =    -1008.63952063


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




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


    POTLOK:  cpu time      0.4580: real time      0.4590
    SETDIJ:  cpu time      1.8477: real time      1.8521
    TRIAL :  cpu time      1.9758: real time      1.9849
    CORREC:  cpu time      2.7434: real time      2.7498
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.1770: real time      7.1989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3608395E-05  ( 0.1086540E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3739266 magnetization      -0.0675264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.23133126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32262606
  PAW double counting   =     84536.02924615   -91970.62748629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.21084225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63952424 eV

  energy without entropy =    -1008.63952424  energy(sigma->0) =    -1008.63952424


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




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


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      1.8559: real time      1.8605
    CORREC:  cpu time      2.7298: real time      2.7363
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.0601: real time      7.0771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3574853E-05  ( 0.1081391E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3739940 magnetization      -0.0675265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.24789643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32376073
  PAW double counting   =     84535.99441171   -91970.59240327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.19566390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63952781 eV

  energy without entropy =    -1008.63952781  energy(sigma->0) =    -1008.63952781


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




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


    POTLOK:  cpu time      0.4572: real time      0.4582
    SETDIJ:  cpu time      1.8932: real time      1.8977
    TRIAL :  cpu time      1.9146: real time      1.9194
    CORREC:  cpu time      2.7063: real time      2.7127
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1243: real time      7.1414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3543202E-05  ( 0.1076386E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3740610 magnetization      -0.0675267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.26438386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32488964
  PAW double counting   =     84535.95977047   -91970.55751606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.18055490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63953136 eV

  energy without entropy =    -1008.63953136  energy(sigma->0) =    -1008.63953136


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




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


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8292: real time      1.8335
    TRIAL :  cpu time      1.8305: real time      1.8351
    CORREC:  cpu time      2.6922: real time      2.6985
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      6.9581: real time      6.9749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3512454E-05  ( 0.1069912E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3741277 magnetization      -0.0675268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.28079664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32601297
  PAW double counting   =     84535.92532150   -91970.52282361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.16551244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63953487 eV

  energy without entropy =    -1008.63953487  energy(sigma->0) =    -1008.63953487


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.8628: real time      1.8675
    CORREC:  cpu time      2.7911: real time      2.7981
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1219: real time      7.1399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483190E-05  ( 0.1062650E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3741941 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.29713846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32713094
  PAW double counting   =     84535.89105959   -91970.48832039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.15053338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63953835 eV

  energy without entropy =    -1008.63953835  energy(sigma->0) =    -1008.63953835


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8251: real time      1.8294
    TRIAL :  cpu time      1.8295: real time      1.8340
    CORREC:  cpu time      2.7142: real time      2.7206
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      6.9945: real time      7.0116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3454901E-05  ( 0.1054254E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3742601 magnetization      -0.0675271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.31341188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32824366
  PAW double counting   =     84535.85698682   -91970.45400819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.13561556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63954181 eV

  energy without entropy =    -1008.63954181  energy(sigma->0) =    -1008.63954181


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




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


    POTLOK:  cpu time      0.4852: real time      0.4863
    SETDIJ:  cpu time      1.8611: real time      1.8654
    TRIAL :  cpu time      1.8549: real time      1.8595
    CORREC:  cpu time      2.7709: real time      2.7774
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.1362: real time      7.1535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3427791E-05  ( 0.1045482E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3743258 magnetization      -0.0675271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.32961951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32935128
  PAW double counting   =     84535.82310417   -91970.41988755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.12075697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63954524 eV

  energy without entropy =    -1008.63954524  energy(sigma->0) =    -1008.63954524


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




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


    POTLOK:  cpu time      0.4896: real time      0.4908
    SETDIJ:  cpu time      1.8406: real time      1.8449
    TRIAL :  cpu time      1.8308: real time      1.8354
    CORREC:  cpu time      2.7187: real time      2.7251
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0325: real time      7.0498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401263E-05  ( 0.1036875E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3743910 magnetization      -0.0675272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.34576256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33045381
  PAW double counting   =     84535.78942396   -91970.38597034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.10595685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63954864 eV

  energy without entropy =    -1008.63954864  energy(sigma->0) =    -1008.63954864


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8480: real time      1.8523
    TRIAL :  cpu time      1.8466: real time      1.8513
    CORREC:  cpu time      2.7108: real time      2.7172
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0153: real time      7.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3374982E-05  ( 0.1028096E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3744559 magnetization      -0.0675272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.36184132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33155118
  PAW double counting   =     84535.75596553   -91970.35227536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.09121539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63955201 eV

  energy without entropy =    -1008.63955201  energy(sigma->0) =    -1008.63955201


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




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


    POTLOK:  cpu time      0.4589: real time      0.4599
    SETDIJ:  cpu time      1.8364: real time      1.8408
    TRIAL :  cpu time      1.8308: real time      1.8354
    CORREC:  cpu time      2.6765: real time      2.6828
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      6.9739: real time      6.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3348920E-05  ( 0.1017880E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3745203 magnetization      -0.0675271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.37785527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33264327
  PAW double counting   =     84535.72274872   -91970.31882170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.07653373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63955536 eV

  energy without entropy =    -1008.63955536  energy(sigma->0) =    -1008.63955536


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




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


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8338: real time      1.8381
    TRIAL :  cpu time      1.9502: real time      1.9550
    CORREC:  cpu time      2.7774: real time      2.7840
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.1895: real time      7.2070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323614E-05  ( 0.1006813E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3745843 magnetization      -0.0675271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.39380402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33373000
  PAW double counting   =     84535.68978838   -91970.28562314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.06191326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63955868 eV

  energy without entropy =    -1008.63955868  energy(sigma->0) =    -1008.63955868


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




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


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8724: real time      1.8768
    TRIAL :  cpu time      1.8767: real time      1.8814
    CORREC:  cpu time      2.6687: real time      2.6750
    EDDIAG:  cpu time      0.4903: real time      0.4915
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.5193: real time      7.5410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3299283E-05  ( 0.9955478E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3746478 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.75669611
  Ewald energy   TEWEN  =     -4208.95527436
  -Hartree energ DENC   =    -65269.40968772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33481136
  PAW double counting   =     84535.65709007   -91970.25268373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.04735531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63956198 eV

  energy without entropy =    -1008.63956198  energy(sigma->0) =    -1008.63956198


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


  average scaling for gradient   0.4184


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9288       2 -53.8064       3 -54.1938       4 -54.1835       5 -53.8374
       6 -51.7245       7 -51.9930       8 -51.9955       9 -51.7125      10-105.9708
      11-105.8544      12-105.4131      13-105.8634      14-105.3960      15-106.0039
      16-104.7626      17-105.6767      18-105.3509      19-105.7042      20-105.6818
      21-105.3212      22-104.8120      23-105.7113      24 -84.8753      25 -85.4655
      26 -85.1728      27 -86.0633      28 -85.4010      29 -85.2957      30 -85.0119
      31 -85.2349      32 -86.0603      33 -85.4981      34 -84.8688      35 -85.2010
      36 -85.0054      37 -85.3829      38-125.2963      39-125.4844      40-126.1995
      41-123.5599      42-125.4306      43-126.8422      44-125.2384      45-125.5598
      46-125.2869      47-125.5040      48-125.5705      49-124.0327      50-124.0098
      51-126.8420      52-123.5598      53-125.5439      54-125.2439      55-126.2320
      56-125.0509      57-125.5416      58-125.3432      59-123.4822      60-125.4085
      61-126.7654      62-123.8754      63-126.2668      64-125.3666      65-123.5077
      66-126.2292      67-123.8977      68-125.3459      69-125.3613      70-126.7648
      71-125.4326      72-125.0434      73-125.5876      74-125.0492      75-125.5118
      76-125.3110      77-125.0592      78-125.9680      79-125.9739      80-125.0534
      81-125.6504      82-125.6438      83-125.3415      84-125.1139      85-125.5324
      86-125.1015      87-125.0776      88-125.0847      89-125.2531      90-125.2664
      91-125.0984      92-125.2902      93-126.5891      94-125.1601      95-123.9069
      96-125.9185      97-125.4262      98-125.3065      99-123.7009     100-126.3386
     101-123.6931     102-126.2956     103-123.9084     104-125.3200     105-125.2925
     106-126.6127     107-125.9275     108-125.4219     109-125.1791
 
 
 
 E-fermi :   0.6347     XC(G=0):  -6.5076     alpha+bet : -5.9271

 Fermi energy:         0.6346705213

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1410      1.00000
      2    -140.1313      1.00000
      3    -139.7835      1.00000
      4    -139.7517      1.00000
      5    -137.9309      1.00000
      6    -137.9292      1.00000
      7    -137.6585      1.00000
      8    -137.6460      1.00000
      9    -113.1676      1.00000
     10    -106.8292      1.00000
     11    -106.7955      1.00000
     12    -106.6869      1.00000
     13    -106.6779      1.00000
     14    -106.5365      1.00000
     15    -106.5285      1.00000
     16    -106.5061      1.00000
     17    -106.5007      1.00000
     18    -106.2370      1.00000
     19    -106.2200      1.00000
     20    -106.1744      1.00000
     21    -106.1448      1.00000
     22    -105.6348      1.00000
     23    -105.5866      1.00000
     24     -94.3912      1.00000
     25     -94.3821      1.00000
     26     -94.3753      1.00000
     27     -94.3642      1.00000
     28     -94.3099      1.00000
     29     -94.2997      1.00000
     30     -94.0272      1.00000
     31     -94.0119      1.00000
     32     -93.9937      1.00000
     33     -93.9828      1.00000
     34     -93.9639      1.00000
     35     -93.9314      1.00000
     36     -92.1765      1.00000
     37     -92.1742      1.00000
     38     -92.1362      1.00000
     39     -92.1356      1.00000
     40     -92.1264      1.00000
     41     -92.1210      1.00000
     42     -91.9179      1.00000
     43     -91.9044      1.00000
     44     -91.8560      1.00000
     45     -91.8470      1.00000
     46     -91.8444      1.00000
     47     -91.8348      1.00000
     48     -69.1142      1.00000
     49     -69.1012      1.00000
     50     -69.0816      1.00000
     51     -66.5689      1.00000
     52     -66.5568      1.00000
     53     -66.5475      1.00000
     54     -66.5344      1.00000
     55     -66.5223      1.00000
     56     -66.5159      1.00000
     57     -66.4289      1.00000
     58     -66.4188      1.00000
     59     -66.4188      1.00000
     60     -66.4116      1.00000
     61     -66.3995      1.00000
     62     -66.3900      1.00000
     63     -66.2908      1.00000
     64     -66.2834      1.00000
     65     -66.2768      1.00000
     66     -66.2622      1.00000
     67     -66.2599      1.00000
     68     -66.2512      1.00000
     69     -66.2424      1.00000
     70     -66.2366      1.00000
     71     -66.2270      1.00000
     72     -66.2257      1.00000
     73     -66.2042      1.00000
     74     -66.1939      1.00000
     75     -65.9935      1.00000
     76     -65.9739      1.00000
     77     -65.9717      1.00000
     78     -65.9593      1.00000
     79     -65.9299      1.00000
     80     -65.9291      1.00000
     81     -65.9144      1.00000
     82     -65.9086      1.00000
     83     -65.8994      1.00000
     84     -65.8788      1.00000
     85     -65.8701      1.00000
     86     -65.8413      1.00000
     87     -65.4056      1.00000
     88     -65.3649      1.00000
     89     -65.3547      1.00000
     90     -65.3189      1.00000
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    519       9.4211      0.00000
    520       9.4616      0.00000
 Fermi energy:         0.6346705213

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1409      1.00000
      2    -140.1314      1.00000
      3    -139.7833      1.00000
      4    -139.7510      1.00000
      5    -137.9304      1.00000
      6    -137.9292      1.00000
      7    -137.6585      1.00000
      8    -137.6460      1.00000
      9    -113.2430      1.00000
     10    -106.8292      1.00000
     11    -106.7955      1.00000
     12    -106.6869      1.00000
     13    -106.6779      1.00000
     14    -106.5365      1.00000
     15    -106.5285      1.00000
     16    -106.5061      1.00000
     17    -106.5007      1.00000
     18    -106.2370      1.00000
     19    -106.2200      1.00000
     20    -106.1744      1.00000
     21    -106.1448      1.00000
     22    -105.6348      1.00000
     23    -105.5866      1.00000
     24     -94.3912      1.00000
     25     -94.3821      1.00000
     26     -94.3753      1.00000
     27     -94.3642      1.00000
     28     -94.3099      1.00000
     29     -94.2997      1.00000
     30     -94.0273      1.00000
     31     -94.0119      1.00000
     32     -93.9939      1.00000
     33     -93.9830      1.00000
     34     -93.9639      1.00000
     35     -93.9317      1.00000
     36     -92.1765      1.00000
     37     -92.1742      1.00000
     38     -92.1364      1.00000
     39     -92.1355      1.00000
     40     -92.1263      1.00000
     41     -92.1210      1.00000
     42     -91.9179      1.00000
     43     -91.9044      1.00000
     44     -91.8560      1.00000
     45     -91.8470      1.00000
     46     -91.8444      1.00000
     47     -91.8348      1.00000
     48     -69.1634      1.00000
     49     -69.1496      1.00000
     50     -69.1430      1.00000
     51     -66.5689      1.00000
     52     -66.5568      1.00000
     53     -66.5476      1.00000
     54     -66.5344      1.00000
     55     -66.5223      1.00000
     56     -66.5159      1.00000
     57     -66.4289      1.00000
     58     -66.4188      1.00000
     59     -66.4188      1.00000
     60     -66.4116      1.00000
     61     -66.3995      1.00000
     62     -66.3900      1.00000
     63     -66.2909      1.00000
     64     -66.2834      1.00000
     65     -66.2769      1.00000
     66     -66.2622      1.00000
     67     -66.2599      1.00000
     68     -66.2512      1.00000
     69     -66.2424      1.00000
     70     -66.2366      1.00000
     71     -66.2270      1.00000
     72     -66.2258      1.00000
     73     -66.2042      1.00000
     74     -66.1939      1.00000
     75     -65.9934      1.00000
     76     -65.9739      1.00000
     77     -65.9717      1.00000
     78     -65.9593      1.00000
     79     -65.9299      1.00000
     80     -65.9291      1.00000
     81     -65.9144      1.00000
     82     -65.9086      1.00000
     83     -65.8994      1.00000
     84     -65.8788      1.00000
     85     -65.8701      1.00000
     86     -65.8413      1.00000
     87     -65.4056      1.00000
     88     -65.3649      1.00000
     89     -65.3547      1.00000
     90     -65.3189      1.00000
     91     -65.3169      1.00000
     92     -65.2716      1.00000
     93     -25.6504      1.00000
     94     -25.3410      1.00000
     95     -24.9453      1.00000
     96     -24.9298      1.00000
     97     -24.9073      1.00000
     98     -24.8465      1.00000
     99     -24.6744      1.00000
    100     -24.6364      1.00000
    101     -24.5294      1.00000
    102     -24.5005      1.00000
    103     -24.2916      1.00000
    104     -24.2806      1.00000
    105     -24.1714      1.00000
    106     -24.1510      1.00000
    107     -23.8946      1.00000
    108     -23.3206      1.00000
    109     -23.2907      1.00000
    110     -23.1381      1.00000
    111     -23.1140      1.00000
    112     -22.9312      1.00000
    113     -22.8481      1.00000
    114     -22.8244      1.00000
    115     -22.6543      1.00000
    116     -22.6452      1.00000
    117     -22.5744      1.00000
    118     -22.5449      1.00000
    119     -22.4813      1.00000
    120     -22.4493      1.00000
    121     -22.3544      1.00000
    122     -22.3079      1.00000
    123     -22.2303      1.00000
    124     -22.2124      1.00000
    125     -22.2027      1.00000
    126     -22.1825      1.00000
    127     -22.1389      1.00000
    128     -22.1240      1.00000
    129     -22.1127      1.00000
    130     -22.0360      1.00000
    131     -22.0075      1.00000
    132     -21.9907      1.00000
    133     -21.9713      1.00000
    134     -21.9631      1.00000
    135     -21.9573      1.00000
    136     -21.9437      1.00000
    137     -21.9401      1.00000
    138     -21.9175      1.00000
    139     -21.9056      1.00000
    140     -21.8861      1.00000
    141     -21.8546      1.00000
    142     -21.8423      1.00000
    143     -21.8070      1.00000
    144     -21.7994      1.00000
    145     -21.7786      1.00000
    146     -21.7638      1.00000
    147     -21.7255      1.00000
    148     -21.7229      1.00000
    149     -21.7023      1.00000
    150     -21.6771      1.00000
    151     -21.6424      1.00000
    152     -21.6309      1.00000
    153     -20.8179      1.00000
    154     -20.7911      1.00000
    155     -20.5677      1.00000
    156     -20.4593      1.00000
    157     -20.1116      1.00000
    158     -20.0871      1.00000
    159     -20.0808      1.00000
    160     -20.0583      1.00000
    161     -19.8284      1.00000
    162     -19.7863      1.00000
    163     -19.7307      1.00000
    164     -19.5770      1.00000
    165     -14.0754      1.00000
    166     -13.2752      1.00000
    167     -13.2332      1.00000
    168     -13.1529      1.00000
    169     -12.9869      1.00000
    170     -12.5712      1.00000
    171     -12.1683      1.00000
    172     -12.1086      1.00000
    173     -12.0653      1.00000
    174     -12.0351      1.00000
    175     -11.7707      1.00000
    176     -11.7531      1.00000
    177     -11.7383      1.00000
    178     -11.4776      1.00000
    179     -11.3609      1.00000
    180     -10.7979      1.00000
    181     -10.7652      1.00000
    182     -10.7323      1.00000
    183     -10.6528      1.00000
    184     -10.4330      1.00000
    185     -10.2555      1.00000
    186     -10.2457      1.00000
    187     -10.1400      1.00000
    188     -10.1159      1.00000
    189     -10.0079      1.00000
    190      -9.9687      1.00000
    191      -9.8892      1.00000
    192      -9.8538      1.00000
    193      -9.7354      1.00000
    194      -9.7128      1.00000
    195      -9.6436      1.00000
    196      -9.5399      1.00000
    197      -9.4873      1.00000
    198      -9.4604      1.00000
    199      -9.3521      1.00000
    200      -9.3201      1.00000
    201      -9.2688      1.00000
    202      -9.2425      1.00000
    203      -9.1252      1.00000
    204      -9.1065      1.00000
    205      -9.0466      1.00000
    206      -9.0019      1.00000
    207      -8.9464      1.00000
    208      -8.8768      1.00000
    209      -8.8696      1.00000
    210      -8.8426      1.00000
    211      -8.7949      1.00000
    212      -8.7900      1.00000
    213      -8.7846      1.00000
    214      -8.7457      1.00000
    215      -8.6884      1.00000
    216      -8.6090      1.00000
    217      -8.5627      1.00000
    218      -8.5089      1.00000
    219      -8.4843      1.00000
    220      -8.4298      1.00000
    221      -8.3977      1.00000
    222      -8.3931      1.00000
    223      -8.2372      1.00000
    224      -8.1979      1.00000
    225      -7.9266      1.00000
    226      -7.6517      1.00000
    227      -7.6281      1.00000
    228      -7.4432      1.00000
    229      -7.4224      1.00000
    230      -7.3701      1.00000
    231      -7.3320      1.00000
    232      -7.1662      1.00000
    233      -7.1241      1.00000
    234      -7.0756      1.00000
    235      -7.0436      1.00000
    236      -7.0043      1.00000
    237      -6.9902      1.00000
    238      -6.8302      1.00000
    239      -6.7928      1.00000
    240      -6.7637      1.00000
    241      -6.7284      1.00000
    242      -6.6800      1.00000
    243      -6.6327      1.00000
    244      -6.6012      1.00000
    245      -6.5796      1.00000
    246      -6.5681      1.00000
    247      -6.5181      1.00000
    248      -6.5123      1.00000
    249      -6.4847      1.00000
    250      -6.4743      1.00000
    251      -6.4555      1.00000
    252      -6.4453      1.00000
    253      -6.3990      1.00000
    254      -6.3804      1.00000
    255      -6.3668      1.00000
    256      -6.3492      1.00000
    257      -6.3335      1.00000
    258      -6.2952      1.00000
    259      -6.2722      1.00000
    260      -6.2404      1.00000
    261      -6.2301      1.00000
    262      -6.1544      1.00000
    263      -6.1470      1.00000
    264      -6.0775      1.00000
    265      -6.0573      1.00000
    266      -5.9422      1.00000
    267      -5.8643      1.00000
    268      -5.8484      1.00000
    269      -5.8424      1.00000
    270      -5.8325      1.00000
    271      -5.8154      1.00000
    272      -5.7997      1.00000
    273      -5.7853      1.00000
    274      -5.7561      1.00000
    275      -5.7120      1.00000
    276      -5.6849      1.00000
    277      -5.6573      1.00000
    278      -5.5471      1.00000
    279      -5.4969      1.00000
    280      -5.4715      1.00000
    281      -5.4539      1.00000
    282      -5.4371      1.00000
    283      -5.4083      1.00000
    284      -5.3627      1.00000
    285      -5.3406      1.00000
    286      -5.3284      1.00000
    287      -5.3244      1.00000
    288      -5.3116      1.00000
    289      -5.2819      1.00000
    290      -5.2684      1.00000
    291      -5.2515      1.00000
    292      -5.2280      1.00000
    293      -5.1907      1.00000
    294      -5.1626      1.00000
    295      -5.1195      1.00000
    296      -5.1163      1.00000
    297      -5.1017      1.00000
    298      -5.0968      1.00000
    299      -5.0849      1.00000
    300      -5.0713      1.00000
    301      -5.0561      1.00000
    302      -5.0367      1.00000
    303      -5.0064      1.00000
    304      -4.9933      1.00000
    305      -4.9743      1.00000
    306      -4.9332      1.00000
    307      -4.9264      1.00000
    308      -4.8499      1.00000
    309      -4.8453      1.00000
    310      -4.7775      1.00000
    311      -4.7466      1.00000
    312      -4.7017      1.00000
    313      -4.6664      1.00000
    314      -4.6562      1.00000
    315      -4.6518      1.00000
    316      -4.6072      1.00000
    317      -4.5688      1.00000
    318      -4.5126      1.00000
    319      -4.4923      1.00000
    320      -4.4839      1.00000
    321      -4.3686      1.00000
    322      -4.3632      1.00000
    323      -4.3206      1.00000
    324      -4.2742      1.00000
    325      -4.2641      1.00000
    326      -4.2472      1.00000
    327      -4.2442      1.00000
    328      -4.2076      1.00000
    329      -4.1925      1.00000
    330      -4.1892      1.00000
    331      -4.1334      1.00000
    332      -4.1095      1.00000
    333      -4.0887      1.00000
    334      -4.0616      1.00000
    335      -4.0397      1.00000
    336      -4.0315      1.00000
    337      -4.0222      1.00000
    338      -3.9864      1.00000
    339      -3.9724      1.00000
    340      -3.9598      1.00000
    341      -3.9521      1.00000
    342      -3.9215      1.00000
    343      -3.8912      1.00000
    344      -3.8592      1.00000
    345      -3.8450      1.00000
    346      -3.8287      1.00000
    347      -3.8264      1.00000
    348      -3.8098      1.00000
    349      -3.7852      1.00000
    350      -3.7745      1.00000
    351      -3.7498      1.00000
    352      -3.7196      1.00000
    353      -3.6707      1.00000
    354      -3.6402      1.00000
    355      -3.6061      1.00000
    356      -3.5987      1.00000
    357      -3.5615      1.00000
    358      -3.5185      1.00000
    359      -3.5003      1.00000
    360      -3.4626      1.00000
    361      -3.4232      1.00000
    362      -3.3910      1.00000
    363      -3.3643      1.00000
    364      -3.3512      1.00000
    365      -3.3197      1.00000
    366      -3.2951      1.00000
    367      -3.2293      1.00000
    368      -3.2170      1.00000
    369      -2.9442      1.00000
    370      -2.9233      1.00000
    371      -2.9048      1.00000
    372      -2.8662      1.00000
    373      -2.8364      1.00000
    374      -2.7095      1.00000
    375      -2.6742      1.00000
    376      -2.6706      1.00000
    377      -2.6328      1.00000
    378      -2.5484      1.00000
    379      -2.2358      1.00000
    380      -2.1576      1.00000
    381       0.2462      1.00000
    382       0.2685      1.00000
    383       0.2749      1.00000
    384       0.2817      1.00000
    385       0.3265      1.00000
    386       1.7842      0.00000
    387       3.4099      0.00000
    388       4.0994      0.00000
    389       4.1688      0.00000
    390       4.4863      0.00000
    391       4.6253      0.00000
    392       4.7414      0.00000
    393       4.8015      0.00000
    394       4.9519      0.00000
    395       5.1168      0.00000
    396       5.2171      0.00000
    397       5.2600      0.00000
    398       5.3175      0.00000
    399       5.3650      0.00000
    400       5.4736      0.00000
    401       5.5053      0.00000
    402       5.5269      0.00000
    403       5.5995      0.00000
    404       5.6062      0.00000
    405       5.6744      0.00000
    406       5.7565      0.00000
    407       5.9310      0.00000
    408       6.0164      0.00000
    409       6.0916      0.00000
    410       6.1111      0.00000
    411       6.2351      0.00000
    412       6.2868      0.00000
    413       6.3181      0.00000
    414       6.3276      0.00000
    415       6.3898      0.00000
    416       6.4404      0.00000
    417       6.4854      0.00000
    418       6.4920      0.00000
    419       6.5452      0.00000
    420       6.5993      0.00000
    421       6.6416      0.00000
    422       6.6980      0.00000
    423       6.7154      0.00000
    424       6.7433      0.00000
    425       6.7905      0.00000
    426       6.7998      0.00000
    427       6.8289      0.00000
    428       6.8375      0.00000
    429       6.8737      0.00000
    430       6.8775      0.00000
    431       6.9331      0.00000
    432       6.9428      0.00000
    433       6.9619      0.00000
    434       6.9825      0.00000
    435       7.0026      0.00000
    436       7.0334      0.00000
    437       7.0409      0.00000
    438       7.0746      0.00000
    439       7.1118      0.00000
    440       7.1388      0.00000
    441       7.1476      0.00000
    442       7.1801      0.00000
    443       7.2003      0.00000
    444       7.2334      0.00000
    445       7.2675      0.00000
    446       7.3246      0.00000
    447       7.3285      0.00000
    448       7.3554      0.00000
    449       7.3731      0.00000
    450       7.4143      0.00000
    451       7.4504      0.00000
    452       7.4868      0.00000
    453       7.5106      0.00000
    454       7.5326      0.00000
    455       7.5765      0.00000
    456       7.6046      0.00000
    457       7.6187      0.00000
    458       7.6678      0.00000
    459       7.6786      0.00000
    460       7.7001      0.00000
    461       7.7081      0.00000
    462       7.7478      0.00000
    463       7.7571      0.00000
    464       7.7766      0.00000
    465       7.8024      0.00000
    466       7.8484      0.00000
    467       7.8773      0.00000
    468       7.8849      0.00000
    469       7.9109      0.00000
    470       7.9695      0.00000
    471       7.9937      0.00000
    472       8.0035      0.00000
    473       8.0731      0.00000
    474       8.0788      0.00000
    475       8.1330      0.00000
    476       8.1394      0.00000
    477       8.1566      0.00000
    478       8.1682      0.00000
    479       8.2083      0.00000
    480       8.2408      0.00000
    481       8.2593      0.00000
    482       8.2805      0.00000
    483       8.3137      0.00000
    484       8.3473      0.00000
    485       8.3909      0.00000
    486       8.4232      0.00000
    487       8.4302      0.00000
    488       8.4450      0.00000
    489       8.5005      0.00000
    490       8.5496      0.00000
    491       8.5828      0.00000
    492       8.6154      0.00000
    493       8.6315      0.00000
    494       8.7063      0.00000
    495       8.7358      0.00000
    496       8.7516      0.00000
    497       8.7716      0.00000
    498       8.7960      0.00000
    499       8.8328      0.00000
    500       8.8499      0.00000
    501       8.8786      0.00000
    502       8.9233      0.00000
    503       8.9426      0.00000
    504       8.9590      0.00000
    505       8.9841      0.00000
    506       9.0320      0.00000
    507       9.0381      0.00000
    508       9.1022      0.00000
    509       9.1266      0.00000
    510       9.1364      0.00000
    511       9.1962      0.00000
    512       9.2459      0.00000
    513       9.2774      0.00000
    514       9.2809      0.00000
    515       9.2903      0.00000
    516       9.3174      0.00000
    517       9.3703      0.00000
    518       9.3867      0.00000
    519       9.4364      0.00000
    520       9.4693      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
-80.076  15.882 -16.221  -0.017   0.040   0.020  -0.016   0.036
 15.882   3.732  -6.569   0.003  -0.008  -0.003   0.003  -0.007
-16.221  -6.569  15.456  -0.007   0.011   0.004  -0.002   0.005
 -0.017   0.003  -0.007 -72.702  -0.014   0.012 -63.397  -0.011
  0.040  -0.008   0.011  -0.014 -72.675  -0.003  -0.011 -63.375
  0.020  -0.003   0.004   0.012  -0.003 -72.707   0.010  -0.003
 -0.016   0.003  -0.002 -63.397  -0.011   0.010 -55.337  -0.010
  0.036  -0.007   0.005  -0.011 -63.375  -0.003  -0.010 -55.319
  0.017  -0.002   0.004   0.010  -0.003 -63.401   0.008  -0.002
 -0.016  -0.001   0.015   8.962  -0.007   0.007   5.336  -0.005
  0.031  -0.000  -0.016  -0.007   8.983   0.000  -0.005   5.353
  0.008  -0.003   0.007   0.007   0.000   8.962   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.015   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.013   0.000   0.031  -0.011
  0.019  -0.005   0.017   0.010   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.035   0.000   0.013
 -0.003   0.000  -0.001   0.015  -0.000   0.014   0.013  -0.000
 -0.012   0.003  -0.003  -0.010  -0.001   0.010  -0.008  -0.001
  0.011  -0.004   0.009  -0.025   0.014  -0.001  -0.023   0.012
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.006  -0.030
  0.002  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.013  -0.001  -0.011  -0.012  -0.001
  0.010  -0.002   0.003   0.005   0.002  -0.007   0.004   0.001
 -0.007   0.005  -0.005   0.014  -0.015   0.002   0.011  -0.014
  0.012  -0.007   0.006   0.002   0.028  -0.005   0.001   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.001   0.001
 -0.000   0.001  -0.001   0.012   0.002   0.006   0.011   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.004   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.004  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.001  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.023  15.884 -16.258  -0.013   0.035   0.019  -0.011   0.030
 15.884   3.761  -6.472   0.002  -0.005  -0.002   0.001  -0.004
-16.258  -6.472  15.973   0.003  -0.002   0.003   0.001   0.000
 -0.013   0.002   0.003 -72.740  -0.002   0.003 -63.436  -0.003
  0.035  -0.005  -0.002  -0.002 -72.747  -0.004  -0.003 -63.438
  0.019  -0.002   0.003   0.003  -0.004 -72.741   0.003  -0.004
 -0.011   0.001   0.001 -63.436  -0.003   0.003 -55.369  -0.003
  0.030  -0.004   0.000  -0.003 -63.438  -0.004  -0.003 -55.368
  0.016  -0.001   0.003   0.003  -0.004 -63.437   0.003  -0.003
 -0.005   0.001  -0.007   8.879   0.013  -0.006   5.279   0.015
  0.016  -0.003   0.016   0.013   8.839  -0.002   0.015   5.237
  0.006  -0.004   0.009  -0.006  -0.002   8.885  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.015   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.010  -0.001   0.032  -0.009
 -0.003   0.012  -0.016   0.010   0.034  -0.006   0.009   0.031
 -0.005   0.001  -0.001  -0.001   0.015   0.033  -0.001   0.014
 -0.000  -0.002   0.002   0.012  -0.001   0.013   0.011  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.009  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.008   0.001  -0.020   0.007
  0.020  -0.006  -0.021  -0.005  -0.026   0.004  -0.005  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.008   0.000  -0.009  -0.007   0.000
 -0.008  -0.004   0.003   0.003  -0.000   0.001   0.001  -0.000
  0.020   0.010  -0.007   0.002  -0.002  -0.000  -0.001  -0.001
 -0.037  -0.015   0.010  -0.002   0.005  -0.002  -0.003   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.000   0.000   0.002  -0.001   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.005
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.003   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.003  -0.005   0.007   0.002  -0.005
 -0.004  -0.003  -0.001  -0.011   0.012   0.001  -0.013   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.004  -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
  0.009   1.013  -0.001   0.062  -0.080   0.005  -0.067   0.085  -0.006   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  0.004  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.062  -0.000   1.981  -0.022  -0.003  -0.003   0.023   0.003   0.001  -0.001  -0.000   0.018   0.041   0.026  -0.004
  0.001  -0.080   0.000  -0.022   2.037   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.027  -0.015   0.033
  0.000   0.005   0.000  -0.003   0.010   1.975   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.021  -0.005   0.001   0.017
  0.000  -0.067   0.000  -0.003   0.023   0.003   0.033  -0.025  -0.004  -0.001   0.001   0.000  -0.019  -0.045  -0.028   0.005
 -0.001   0.085  -0.000   0.023  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.030   0.016  -0.036
 -0.000  -0.006  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.023   0.005  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.001   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.018  -0.006  -0.021  -0.019   0.006   0.023   0.001  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036  -0.000   0.041   0.027  -0.005  -0.045  -0.030   0.005   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.026  -0.015   0.001  -0.028   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.033   0.017   0.005  -0.036  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.010  -0.000  -0.008  -0.010   0.015   0.009   0.011  -0.017  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
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  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
  0.000   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   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.964  -0.001   0.076  -0.119  -0.011  -0.082   0.129   0.011   0.002  -0.004  -0.000   0.021  -0.036   0.067   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.076  -0.000   0.003  -0.008  -0.002  -0.006   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.017  -0.004  -0.004
 -0.000  -0.119   0.000  -0.008   0.011   0.001   0.010  -0.019  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.037   0.001
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.008  -0.024
  0.000  -0.082   0.000  -0.006   0.010   0.002   0.010  -0.012  -0.001  -0.000   0.000   0.000   0.003   0.018   0.005   0.004
 -0.000   0.129  -0.000   0.010  -0.019  -0.001  -0.012   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.011  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.036   0.000  -0.017   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.067  -0.000  -0.004  -0.037   0.008   0.005   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.001  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.006   0.000  -0.020  -0.003  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012  -0.000
  0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
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 -0.000  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
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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   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -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      0.0047
    FORNL :  cpu time      0.2614: real time      0.2620
    STRESS:  cpu time      2.7735: real time      2.7801
    FORCOR:  cpu time      0.4319: real time      0.4329
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   964.75670   964.75670   964.75670
  Ewald   -1929.58906  -250.59702 -2029.10569   652.09875  -283.04606   120.51107
  Hartree 21332.64837 22846.79439 21089.98275   587.52031  -268.57494    42.48873
  E(xc)   -4580.85861 -4581.00098 -4580.23605     0.31252    -0.15727     0.25413
  Local  -34761.03171-37954.90464-34415.52654 -1241.32818   555.30282  -159.59525
  n-local   422.35911   426.80133   413.63386    -3.16144     9.60384     2.57855
  augment  3760.25621  3760.29744  3760.90107     0.65578    -0.39392     0.35836
  Kinetic 14788.56676 14785.02458 14792.49731     3.89110   -12.75469    -6.61130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.89223    -2.82821    -3.09659    -0.01116    -0.02021    -0.01570
  in kB      -1.95302    -1.90980    -2.09103    -0.00753    -0.01365    -0.01060
  external pressure =       -1.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.66
      direct lattice vectors                 reciprocal lattice vectors
    13.706973048  0.078684430  0.025457544     0.072715705  0.041902984 -0.000366103
    -6.791437473 11.785778987  0.041352371    -0.000484677  0.084570232 -0.000428457
     0.030862956  0.074342467 14.639049451    -0.000125085 -0.000311764  0.068312293

  length of vectors
    13.707222529 13.602570319 14.639270752     0.083925966  0.084572706  0.068313119


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.676E+03 0.349E+03 -.906E+03   0.676E+03 -.351E+03 0.910E+03   -.376E+00 0.229E+01 -.425E+01
   -.751E+02 0.126E+03 -.283E+03   0.782E+02 -.120E+03 0.285E+03   -.316E+01 -.565E+01 -.148E+01
   -.283E+03 0.206E+03 -.878E+02   0.288E+03 -.198E+03 0.902E+02   -.545E+01 -.807E+01 -.237E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.518E+01 0.817E+01 0.195E+01
   0.202E+03 -.179E+03 0.239E+03   -.205E+03 0.173E+03 -.241E+03   0.320E+01 0.597E+01 0.167E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.288E+01 0.749E+01 -.181E+01
   0.311E+03 -.964E+02 0.303E+03   -.314E+03 0.910E+02 -.301E+03   0.295E+01 0.542E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.324E+03   -.296E+01 -.569E+01 0.229E+01
   -.311E+03 0.148E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.297E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.730E+02   0.178E+03 0.993E+02 -.722E+02   0.284E+00 0.162E+01 -.820E+00
   0.287E+03 -.439E+02 0.112E+03   -.287E+03 0.434E+02 -.111E+03   -.171E+00 0.457E+00 -.578E+00
   -.554E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.149E+03   0.283E+03 -.428E+02 0.149E+03   0.238E+00 -.414E+00 0.774E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.342E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.787E+00 -.142E+01 0.102E+01
   -.517E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.210E+01 0.328E+01
   -.141E+03 -.312E+03 0.290E+03   0.145E+03 0.308E+03 -.282E+03   -.389E+01 0.381E+01 -.772E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.938E+00 -.757E+01
   0.122E+02 0.361E+03 0.268E+03   -.137E+02 -.353E+03 -.269E+03   0.153E+01 -.812E+01 0.999E+00
   -.204E+02 -.332E+03 -.257E+03   0.218E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.128E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.254E+01 -.614E+00 0.748E+01
   0.477E+01 -.324E+03 -.104E+03   0.119E+01 0.321E+03 0.107E+03   -.596E+01 0.246E+01 -.300E+01
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 -----------------------------------------------------------------------------------------------
   0.194E+01 -.431E+01 0.290E+01   -.145E-11 -.568E-13 -.234E-12   -.233E+01 0.476E+01 -.304E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04553      4.56045      9.34198        -0.038203      0.249476      0.019375
      1.56100      5.22367     11.33497         0.006132      0.007481     -0.002578
      8.39958      1.30574      6.43628        -0.005512     -0.002456     -0.002609
     -1.48959     10.64775      8.26918         0.004797     -0.003464      0.000356
      5.39073      6.68757      3.31780        -0.007198     -0.010107     -0.000586
     -3.00000      7.98801      8.16036        -0.002998     -0.003330      0.005088
      3.75991      4.07361      3.37949         0.009703     -0.003148      0.001233
      3.18193      7.86080     11.28516        -0.001850     -0.006287     -0.008186
      9.92920      3.94133      6.55562        -0.001572      0.002114     -0.004570
     -3.63495     11.83108     13.15010        -0.000370     -0.006126      0.003781
     -1.51171      2.74942     13.05744         0.004644      0.001454      0.002073
      5.38424      9.17171     13.18810         0.003381      0.000488      0.004701
      8.45858      9.18829      1.64783        -0.004753     -0.003451     -0.004949
      1.57217      2.75845      1.45730        -0.003604     -0.009192     -0.005119
     10.58379      0.09815      1.55296        -0.002366      0.003084     -0.005406
     -1.50673      5.25555      8.20239        -0.002282     -0.001653      0.008362
      3.14712      7.84318      8.25686         0.006893     -0.017434      0.002409
      9.97424      3.90936      3.40568        -0.005572     -0.002460     -0.001588
      5.28367      1.32051      3.44127         0.000547     -0.005584     -0.001227
      1.66286     10.61365     11.26122         0.002217      0.002369     -0.002310
     -3.01821      8.02181     11.31263         0.002149     -0.000607     -0.002483
      8.43573      6.68351      6.50297        -0.004259      0.002829     -0.005835
      3.73774      4.08684      6.38686        -0.002618      0.010337      0.008326
     -1.49007      2.67985      1.61960        -0.001421     -0.000903      0.001293
     -1.41770     10.71457     11.39915         0.005635      0.003289     -0.001377
     -1.45634      5.28526     11.40675         0.006583     -0.008653     -0.004952
      5.34175      1.29595      6.48702         0.010323     -0.011864     -0.007505
      5.40419      9.14829      1.67318         0.001810     -0.010786      0.001271
      5.38167      6.75094      6.44705        -0.003542     -0.006934      0.007877
     -3.68501     11.77424      1.55959        -0.008211     -0.011523     -0.005281
      1.52499      5.16154      8.21783         0.005178      0.006878     -0.001130
      1.57454     10.63417      8.19117        -0.002195      0.005466      0.008682
      8.36174      1.23468      3.29985        -0.001725     -0.001710      0.002505
      8.44696      9.24479     13.08353         0.000754     -0.000668     -0.001340
      8.41636      6.65576      3.30170        -0.004060      0.001481     -0.004075
     10.63567      0.15565     13.12647        -0.002819     -0.004219     -0.002868
      1.53933      2.78344     13.00064        -0.007045      0.006706      0.001158
     11.73487      1.33301      1.95834        -0.007521      0.002466      0.003455
     -1.87709      9.31334     11.73151        -0.000829      0.008183      0.000279
      0.03928      5.46471     11.87543         0.009939     -0.011031     -0.016184
     -1.80785      6.92818      7.99167        -0.007072     -0.002062      0.006340
      1.93251      6.60729      7.97719         0.008697     -0.033225     -0.003753
      6.83131      1.57871      6.84895         0.012777     -0.006024     -0.023039
      4.93526     10.87373     13.17808        -0.001517      0.002378      0.014719
      6.80761      9.48903      2.15762        -0.007680     -0.003257     -0.009051
     -4.77401     10.58802     12.73671         0.005581     -0.011307     -0.004523
      8.82427      2.63380      2.96278         0.001768     -0.010468     -0.001010
      4.98231      5.29775      6.70708         0.011045      0.040872      0.042312
      4.94073      2.97927      3.48912         0.005614     -0.002137      0.016693
      1.99476      8.95133     11.24906        -0.005944     -0.002241     -0.016212
      0.07638     10.37965      7.85079        -0.010007      0.000387      0.016913
      8.74030      5.01017      6.69848         0.005160      0.004475     -0.008722
      0.13280      2.43337     12.53232         0.010102      0.002600      0.011438
      2.01422      1.05444      1.46452        -0.004666     -0.018713     -0.019278
      6.92727      6.45897      2.81616        -0.004213     -0.000501      0.009740
     11.34546      3.78316      2.34772         0.005734     -0.010413     -0.002355
     -2.27905     11.76978     12.06094         0.008947     -0.007956      0.006655
     -2.06467      4.16980     12.23931         0.000291      0.002316     -0.015424
     11.14768      4.20332      7.53619        -0.005363      0.008256     -0.002685
      4.35852      7.72033      7.00576         0.014774     -0.034640      0.013507
      4.84204      0.27108      7.53252         0.003229     -0.029018     -0.001219
      4.29542      8.18433     12.36974        -0.005944      0.012155     -0.008133
      4.82366      8.03427      2.59470         0.014807     -0.019849      0.002137
      4.23332      0.37284      2.45920         0.000634      0.018624      0.007234
     -4.23156      7.73214      7.19225         0.000568     -0.010522      0.001496
      2.12493      3.87359     12.05725        -0.013668      0.023677     -0.000052
      2.67745      3.72358      2.27609        -0.002295     -0.026778      0.007754
      2.70594     11.57783     12.23236         0.013479     -0.017523      0.002917
      9.02198      7.77291      2.46909        -0.002225     -0.014992      0.003717
      2.06594     11.67579      7.15935        -0.001986      0.017269      0.002008
      2.52829      4.18162      7.63501        -0.018309      0.027350     -0.001077
     -4.37785      8.13260     12.38335        -0.004591      0.005967      0.000445
      9.23226      0.17678      2.65106        -0.006839      0.004788     -0.002576
     -0.05212      2.82951      2.08607        -0.004373     -0.002148     -0.002929
      0.02630     10.93581     11.77916        -0.000171     -0.002306      0.007559
     -2.15740      6.57449     11.74084        -0.008297     -0.000660     -0.023123
      0.14592      4.89025      7.68486         0.022244      0.005491     -0.006891
      2.34045      9.37424      7.94282        -0.003708      0.017461      0.023850
      4.54397      2.54635      6.67344         0.000876     -0.012716     -0.026803
      7.01813      9.09077     12.59220         0.004365     -0.004924      0.000845
      4.48336     10.32763      1.85905         0.010440     -0.013714     -0.015822
      2.45618      1.59658     12.85242        -0.006562     -0.006556      0.020732
      9.13758      5.37314      2.98416         0.000781      0.006924      0.012844
      6.75869      7.02760      6.98361        -0.025134     -0.006931      0.006383
      6.92081      1.01096      2.90694        -0.000178      0.001704     -0.002373
     -2.38127      9.48007      7.73869         0.012781      0.016644      0.005356
      2.48818      6.43095     11.71986        -0.009134     -0.023065     -0.005902
      4.47710      5.47932      2.90622         0.013531      0.020013     -0.025158
     11.22585      1.47154     12.63500        -0.005247     -0.006849     -0.005430
     -4.28205     10.46850      2.07246         0.005832      0.001943      0.001973
      9.29422      2.46103      6.98714        -0.012450     -0.014593     -0.008564
     -1.58443      2.92782      0.11627         0.000494     -0.016030      0.000372
     -1.55548     10.95267      9.85467         0.008295     -0.018856     -0.000715
     -1.45731      4.92777      9.94771        -0.005241     -0.001732      0.015391
      3.80904      7.69509      9.81166         0.005483     -0.026148     -0.004662
      5.25399      0.68359      5.10923         0.003419      0.006328      0.007980
      5.40879      8.62787      0.25343         0.007126     -0.000671      0.008445
     -3.10984     11.56997      0.14996        -0.011687     -0.018325      0.000708
     10.40534      3.77581      5.03143        -0.002361     -0.003523     -0.003195
      5.38793      7.00652      4.90465        -0.012455     -0.042277     -0.018317
     -3.46402      8.13165      9.68963         0.001944      0.001102      0.000935
      1.52074      4.87777      9.75538         0.008151      0.035598      0.017870
      3.10380      4.29676      4.83041         0.020767      0.017040      0.013759
     10.07460      0.33140     14.54605         0.006054      0.004331      0.000114
      8.51955      9.01154     14.58980        -0.000065      0.016408      0.000394
      8.48100      1.00951      4.84810        -0.006552      0.013703      0.000494
      1.70707     11.21031      9.57888        -0.000399     -0.010647     -0.015358
      1.53241      3.33761     14.40892        -0.005784     -0.008285     -0.010289
      8.39723      7.02364      4.75811         0.008166     -0.003732     -0.007453
 -----------------------------------------------------------------------------------
    total drift:                               -0.391152      0.450694     -0.144274


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.63956198 eV

  energy  without entropy=    -1008.63956198  energy(sigma->0) =    -1008.63956198
 
 d Force = 0.7716866E-03[ 0.936E-03, 0.607E-03]  d Energy =-0.1570544E-03 0.929E-03
 d Force =-0.4751165E+01[-0.475E+01,-0.475E+01]  d Ewald  =-0.4168788E+01-0.582E+00


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


    POTLOK:  cpu time      2.3220: real time      2.3275


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


 stress matrix after NEB project (eV)
     -2.89223     -0.00755     -0.01570
     -0.01116     -2.82821     -0.02256
     -0.01581     -0.02021     -3.09659
  FORCES: max atom, RMS     0.253127    0.030457
  FORCE total and by dimension    0.317977    0.249476
  Stress total and by dimension    5.094530    3.096595
 Steepest descent step on ions:
 trial-energy change:    0.000157  1 .order   -0.001496   -0.000902   -0.002090
  (g-gl).g = 0.902E-03      g.g   = 0.902E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.607E-03   g(Stress)= 0.294E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.00000) maximal distance =0.00827897
 next E    = -1008.652829   (d E  =  -0.01311)


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


    WAVPRE:  cpu time      0.0200: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45421.20 KBytes
  max/ min on nodes  :       1596.74        994.73

    ORTHCH:  cpu time      0.1677: real time      0.1681
    POTLOK:  cpu time      2.3508: real time      2.3564
    EDDIAG:  cpu time      0.4931: real time      0.4943
     LOOP+:  cpu time    498.6285: real time    499.9924


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




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


    TRIAL :  cpu time      2.9706: real time      2.9776
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9768: real time      2.9838

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) : 0.3901352E-02  (-0.2145616E+00)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3746478 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65307.63667646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00856645
  PAW double counting   =     84535.62465746   -91970.22000531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.16313574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63565733 eV

  energy without entropy =    -1008.63565733  energy(sigma->0) =    -1008.63565733


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




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


    TRIAL :  cpu time      3.1021: real time      3.1094
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1033: real time      3.1108

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4176477E-02  (-0.4176476E-02)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3746478 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65307.63667646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00856645
  PAW double counting   =     84535.62465746   -91970.22000531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.16731221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63983381 eV

  energy without entropy =    -1008.63983381  energy(sigma->0) =    -1008.63983381


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




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


    TRIAL :  cpu time      3.7174: real time      3.7262
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7184: real time      3.7276

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.4327639E-03  (-0.4327639E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3746478 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65307.63667646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00856645
  PAW double counting   =     84535.62465746   -91970.22000531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.16774498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64026657 eV

  energy without entropy =    -1008.64026657  energy(sigma->0) =    -1008.64026657


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




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


    TRIAL :  cpu time      2.8472: real time      2.8539
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8486: real time      2.8553

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.4304078E-04  (-0.4304053E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3746478 magnetization      -0.0675270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65307.63667646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00856645
  PAW double counting   =     84535.62465746   -91970.22000531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.16778802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64030961 eV

  energy without entropy =    -1008.64030961  energy(sigma->0) =    -1008.64030961


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




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


    TRIAL :  cpu time      2.3177: real time      2.3232
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      2.4714: real time      2.4774

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.7605646E-05  (-0.7606032E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4104609 magnetization      -0.0674909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65307.63667646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00856645
  PAW double counting   =     84535.62465746   -91970.22000531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.16779562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64031722 eV

  energy without entropy =    -1008.64031722  energy(sigma->0) =    -1008.64031722


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




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


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      1.7832: real time      1.7874
    TRIAL :  cpu time      1.8332: real time      1.8378
    CORREC:  cpu time      3.1623: real time      3.1701
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.3839: real time      7.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9573451E-02  (-0.1898160E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4201417 magnetization      -0.0672104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65275.18823966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22532979
  PAW double counting   =     84611.13794419   -92046.87700954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.67970480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63074377 eV

  energy without entropy =    -1008.63074377  energy(sigma->0) =    -1008.63074377


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




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


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8408: real time      1.8451
    TRIAL :  cpu time      1.8740: real time      1.8787
    CORREC:  cpu time     12.9105: real time     12.9419
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.2360: real time     17.2781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104295E-02  (-0.2550827E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4219600 magnetization      -0.0671450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65277.58816459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33099418
  PAW double counting   =     84612.77859930   -92049.44490124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.46031198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63284806 eV

  energy without entropy =    -1008.63284806  energy(sigma->0) =    -1008.63284806


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8301: real time      1.8344
    TRIAL :  cpu time      1.8812: real time      1.8859
    CORREC:  cpu time      2.7287: real time      2.7352
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.0505: real time      7.0678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3519921E-03  ( 0.1306586E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4215693 magnetization      -0.0671565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65278.69909601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39256903
  PAW double counting   =     84612.18575724   -92048.99008013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.27328645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63320005 eV

  energy without entropy =    -1008.63320005  energy(sigma->0) =    -1008.63320005


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




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


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8381: real time      1.8424
    TRIAL :  cpu time      1.8323: real time      1.8369
    CORREC:  cpu time      2.6949: real time      2.7012
    CHARGE:  cpu time      0.1529: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      6.9781: real time      6.9951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1027782E-03  ( 0.6215126E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4213981 magnetization      -0.0671633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65278.77415984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39970006
  PAW double counting   =     84611.82188746   -92048.57030395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.26136282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63330283 eV

  energy without entropy =    -1008.63330283  energy(sigma->0) =    -1008.63330283


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




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


    POTLOK:  cpu time      0.4611: real time      0.4622
    SETDIJ:  cpu time      1.8391: real time      1.8434
    TRIAL :  cpu time      1.9609: real time      1.9658
    CORREC:  cpu time      2.7108: real time      2.7172
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1240: real time      7.1415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8581966E-04  ( 0.4626812E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4213594 magnetization      -0.0671675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65278.87300558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40753348
  PAW double counting   =     84611.50757657   -92048.21872156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.20770783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63338865 eV

  energy without entropy =    -1008.63338865  energy(sigma->0) =    -1008.63338865


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




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


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8446: real time      1.8489
    TRIAL :  cpu time      1.8729: real time      1.8776
    CORREC:  cpu time      2.7591: real time      2.7656
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0856: real time      7.1026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7610700E-04  ( 0.4242928E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4214050 magnetization      -0.0671700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65278.98192343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41556170
  PAW double counting   =     84611.22376730   -92047.90840694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.13339965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63346476 eV

  energy without entropy =    -1008.63346476  energy(sigma->0) =    -1008.63346476


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8308: real time      1.8351
    TRIAL :  cpu time      1.9333: real time      1.9381
    CORREC:  cpu time      2.7919: real time      2.7985
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1646: real time      7.1822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6920432E-04  ( 0.4151302E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4215064 magnetization      -0.0671716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.09412069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42354029
  PAW double counting   =     84610.96065810   -92047.62538550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.04916243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63353396 eV

  energy without entropy =    -1008.63353396  energy(sigma->0) =    -1008.63353396


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8560: real time      1.8604
    TRIAL :  cpu time      1.8330: real time      1.8376
    CORREC:  cpu time      2.6734: real time      2.6797
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      6.9735: real time      6.9905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6382438E-04  ( 0.4053110E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4216460 magnetization      -0.0671728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.20616620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43135220
  PAW double counting   =     84610.71286497   -92047.36193101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.96065401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63359779 eV

  energy without entropy =    -1008.63359779  energy(sigma->0) =    -1008.63359779


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




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


    POTLOK:  cpu time      0.4556: real time      0.4566
    SETDIJ:  cpu time      1.8282: real time      1.8325
    TRIAL :  cpu time      1.8624: real time      1.8671
    CORREC:  cpu time      2.7870: real time      2.7936
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0857: real time      7.1031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5945418E-04  ( 0.3922488E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4218120 magnetization      -0.0671737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.31634589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43894528
  PAW double counting   =     84610.47717410   -92047.11344572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.87092127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63365724 eV

  energy without entropy =    -1008.63365724  energy(sigma->0) =    -1008.63365724


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8594: real time      1.8638
    TRIAL :  cpu time      1.8307: real time      1.8352
    CORREC:  cpu time      2.7121: real time      2.7185
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      7.0327: real time      7.0499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5575921E-04  ( 0.3679197E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4219965 magnetization      -0.0671743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.42380814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44629775
  PAW double counting   =     84610.25180134   -92046.87729202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.78164819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63371300 eV

  energy without entropy =    -1008.63371300  energy(sigma->0) =    -1008.63371300


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




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


    POTLOK:  cpu time      0.4930: real time      0.4942
    SETDIJ:  cpu time      1.8551: real time      1.8595
    TRIAL :  cpu time      1.8394: real time      1.8440
    CORREC:  cpu time      2.7289: real time      2.7354
    CHARGE:  cpu time      0.1590: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.0766: real time      7.0937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5261075E-04  ( 0.3406480E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4221937 magnetization      -0.0671747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.52819511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45340624
  PAW double counting   =     84610.03553932   -92046.65171181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.69374053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63376561 eV

  energy without entropy =    -1008.63376561  energy(sigma->0) =    -1008.63376561


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




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


    POTLOK:  cpu time      0.4966: real time      0.4978
    SETDIJ:  cpu time      1.8475: real time      1.8519
    TRIAL :  cpu time      1.8351: real time      1.8397
    CORREC:  cpu time      2.6840: real time      2.6904
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0159: real time      7.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4985988E-04  ( 0.3183705E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4223993 magnetization      -0.0671751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.62939735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46027532
  PAW double counting   =     84609.82765928   -92046.43560869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.60768031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63381547 eV

  energy without entropy =    -1008.63381547  energy(sigma->0) =    -1008.63381547


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8596: real time      1.8640
    TRIAL :  cpu time      1.8401: real time      1.8447
    CORREC:  cpu time      2.7357: real time      2.7424
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.0547: real time      7.0721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4739979E-04  ( 0.3014031E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4226101 magnetization      -0.0671755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.72744558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46691402
  PAW double counting   =     84609.62764668   -92046.22821371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.52370055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63386287 eV

  energy without entropy =    -1008.63386287  energy(sigma->0) =    -1008.63386287


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




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


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.8612: real time      1.8656
    TRIAL :  cpu time      1.8321: real time      1.8366
    CORREC:  cpu time      2.7434: real time      2.7499
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.0714: real time      7.0888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4518460E-04  ( 0.2901468E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4228241 magnetization      -0.0671760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.82245771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47333454
  PAW double counting   =     84609.43502483   -92046.02886761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.44187837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63390806 eV

  energy without entropy =    -1008.63390806  energy(sigma->0) =    -1008.63390806


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




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


    POTLOK:  cpu time      0.5345: real time      0.5357
    SETDIJ:  cpu time      1.9088: real time      1.9133
    TRIAL :  cpu time      1.8761: real time      1.8808
    CORREC:  cpu time      2.7339: real time      2.7403
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.2107: real time      7.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4317795E-04  ( 0.2813980E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4230394 magnetization      -0.0671765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65279.91459891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47955072
  PAW double counting   =     84609.24932660   -92045.83696831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.36219761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63395123 eV

  energy without entropy =    -1008.63395123  energy(sigma->0) =    -1008.63395123


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




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


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.8514: real time      1.8561
    CORREC:  cpu time      2.7611: real time      2.7676
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0855: real time      7.1028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4136757E-04  ( 0.2720912E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4232546 magnetization      -0.0671771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.00405410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48557675
  PAW double counting   =     84609.07010174   -92045.65196343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.28458983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63399260 eV

  energy without entropy =    -1008.63399260  energy(sigma->0) =    -1008.63399260


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




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


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8952: real time      1.9004
    TRIAL :  cpu time      1.8385: real time      1.8431
    CORREC:  cpu time      2.6957: real time      2.7020
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0462: real time      7.0643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3973571E-04  ( 0.2637239E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4234688 magnetization      -0.0671776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.09099821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49142532
  PAW double counting   =     84608.89702064   -92045.47344571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.20897064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63403234 eV

  energy without entropy =    -1008.63403234  energy(sigma->0) =    -1008.63403234


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




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


    POTLOK:  cpu time      0.4617: real time      0.4627
    SETDIJ:  cpu time      1.8203: real time      1.8246
    TRIAL :  cpu time      1.8427: real time      1.8473
    CORREC:  cpu time      2.6955: real time      2.7018
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      6.9729: real time      6.9901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3825444E-04  ( 0.2577972E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4236812 magnetization      -0.0671781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.17560512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49710873
  PAW double counting   =     84608.72975636   -92045.30102717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.13523965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63407059 eV

  energy without entropy =    -1008.63407059  energy(sigma->0) =    -1008.63407059


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




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


    POTLOK:  cpu time      0.4610: real time      0.4620
    SETDIJ:  cpu time      1.8433: real time      1.8476
    TRIAL :  cpu time      1.9574: real time      1.9622
    CORREC:  cpu time      2.7289: real time      2.7353
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1433: real time      7.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3689941E-04  ( 0.2526065E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4238911 magnetization      -0.0671785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.25804347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50263876
  PAW double counting   =     84608.56798234   -92045.13433252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.06328887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63410749 eV

  energy without entropy =    -1008.63410749  energy(sigma->0) =    -1008.63410749


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8367: real time      1.8410
    TRIAL :  cpu time      1.9413: real time      1.9462
    CORREC:  cpu time      2.7608: real time      2.7673
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1522: real time      7.1698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3566818E-04  ( 0.2485131E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4240982 magnetization      -0.0671791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.33848185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50802720
  PAW double counting   =     84608.41131811   -92044.97294108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.99300180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63414316 eV

  energy without entropy =    -1008.63414316  energy(sigma->0) =    -1008.63414316


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




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


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8392: real time      1.8435
    TRIAL :  cpu time      1.8431: real time      1.8477
    CORREC:  cpu time      2.8032: real time      2.8098
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.1145: real time      7.1318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3454302E-04  ( 0.2472480E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4243022 magnetization      -0.0671796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.41707373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51328472
  PAW double counting   =     84608.25942895   -92044.81648549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.92426841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63417770 eV

  energy without entropy =    -1008.63417770  energy(sigma->0) =    -1008.63417770


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8354: real time      1.8398
    TRIAL :  cpu time      1.9415: real time      1.9464
    CORREC:  cpu time      2.7013: real time      2.7077
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0909: real time      7.1080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3350414E-04  ( 0.2436771E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4245029 magnetization      -0.0671801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.49396127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51842116
  PAW double counting   =     84608.11199738   -92044.66462138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.85698336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63421121 eV

  energy without entropy =    -1008.63421121  energy(sigma->0) =    -1008.63421121


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




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


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8354: real time      1.8397
    TRIAL :  cpu time      1.8811: real time      1.8858
    CORREC:  cpu time      2.7627: real time      2.7692
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0912: real time      7.1083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3256774E-04  ( 0.2322907E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4247004 magnetization      -0.0671807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.56928364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52344632
  PAW double counting   =     84607.96866184   -92044.51696401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.79104055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63424377 eV

  energy without entropy =    -1008.63424377  energy(sigma->0) =    -1008.63424377


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




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


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8333: real time      1.8376
    TRIAL :  cpu time      1.9026: real time      1.9074
    CORREC:  cpu time      2.7603: real time      2.7668
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1100: real time      7.1271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3175464E-04  ( 0.2194579E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4248947 magnetization      -0.0671812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.64318460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52837057
  PAW double counting   =     84607.82895980   -92044.37302964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.72632792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63427553 eV

  energy without entropy =    -1008.63427553  energy(sigma->0) =    -1008.63427553


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




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


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8709: real time      1.8754
    TRIAL :  cpu time      1.8339: real time      1.8385
    CORREC:  cpu time      2.6753: real time      2.6816
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      6.9925: real time      7.0094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3102000E-04  ( 0.2082913E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4250856 magnetization      -0.0671818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.71577720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53320184
  PAW double counting   =     84607.69259883   -92044.23250962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.66275667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63430655 eV

  energy without entropy =    -1008.63430655  energy(sigma->0) =    -1008.63430655


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




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


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8287: real time      1.8330
    TRIAL :  cpu time      1.8711: real time      1.8758
    CORREC:  cpu time      2.7322: real time      2.7386
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.0464: real time      7.0636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3033837E-04  ( 0.1991320E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4252730 magnetization      -0.0671824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.78715686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53794673
  PAW double counting   =     84607.55936630   -92044.09517838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.60025094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63433689 eV

  energy without entropy =    -1008.63433689  energy(sigma->0) =    -1008.63433689


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




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


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8585: real time      1.8628
    TRIAL :  cpu time      1.8323: real time      1.8369
    CORREC:  cpu time      2.7603: real time      2.7668
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.0810: real time      7.0983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2970092E-04  ( 0.1920353E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4254570 magnetization      -0.0671830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.85741069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54261127
  PAW double counting   =     84607.42906011   -92043.96082271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.53874084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63436659 eV

  energy without entropy =    -1008.63436659  energy(sigma->0) =    -1008.63436659


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




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


    POTLOK:  cpu time      0.4805: real time      0.4816
    SETDIJ:  cpu time      1.8651: real time      1.8736
    TRIAL :  cpu time      1.8423: real time      1.8469
    CORREC:  cpu time      2.7782: real time      2.7848
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.1187: real time      7.1402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910057E-04  ( 0.1867344E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4256374 magnetization      -0.0671835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.92661756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54720095
  PAW double counting   =     84607.30149203   -92043.82924480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.47816258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63439569 eV

  energy without entropy =    -1008.63439569  energy(sigma->0) =    -1008.63439569


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




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


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      1.8362: real time      1.8408
    CORREC:  cpu time      2.7207: real time      2.7271
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0233: real time      7.0405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2853284E-04  ( 0.1827154E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4258143 magnetization      -0.0671840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65280.99484858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55172074
  PAW double counting   =     84607.17648330   -92043.70025765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.41845830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63442422 eV

  energy without entropy =    -1008.63442422  energy(sigma->0) =    -1008.63442422


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8447: real time      1.8490
    TRIAL :  cpu time      1.8678: real time      1.8725
    CORREC:  cpu time      2.6892: real time      2.6956
    CHARGE:  cpu time      0.1744: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.0358: real time      7.0530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2799525E-04  ( 0.1791107E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4259878 magnetization      -0.0671845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.06216725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55617513
  PAW double counting   =     84607.05387342   -92043.57369370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.35957608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63445222 eV

  energy without entropy =    -1008.63445222  energy(sigma->0) =    -1008.63445222


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.8661: real time      1.8705
    TRIAL :  cpu time      1.8332: real time      1.8378
    CORREC:  cpu time      2.7165: real time      2.7229
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.0575: real time      7.0748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749007E-04  ( 0.1770903E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4261576 magnetization      -0.0671849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.12863378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56056840
  PAW double counting   =     84606.93348733   -92043.44937140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.30146653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63447971 eV

  energy without entropy =    -1008.63447971  energy(sigma->0) =    -1008.63447971


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4839
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.8513: real time      1.8559
    CORREC:  cpu time      2.7981: real time      2.8047
    CHARGE:  cpu time      0.2071: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time      7.1953: real time      7.2126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700341E-04  ( 0.1756712E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4263240 magnetization      -0.0671854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.19429514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56490385
  PAW double counting   =     84606.81521981   -92043.32718057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.24409093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63450671 eV

  energy without entropy =    -1008.63450671  energy(sigma->0) =    -1008.63450671


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4765: real time      0.4776
    SETDIJ:  cpu time      1.8801: real time      1.8845
    TRIAL :  cpu time      1.8513: real time      1.8559
    CORREC:  cpu time      2.7986: real time      2.8052
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.1594: real time      7.1767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2654130E-04  ( 0.1741443E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4264869 magnetization      -0.0671858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.25920044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56918502
  PAW double counting   =     84606.69892263   -92043.20696802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.18740870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63453325 eV

  energy without entropy =    -1008.63453325  energy(sigma->0) =    -1008.63453325


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8398: real time      1.8441
    TRIAL :  cpu time      1.8355: real time      1.8401
    CORREC:  cpu time      2.7195: real time      2.7260
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.0085: real time      7.0258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2610363E-04  ( 0.1719572E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4266464 magnetization      -0.0671863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.32339205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57341497
  PAW double counting   =     84606.58447428   -92043.08860805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.13138477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63455936 eV

  energy without entropy =    -1008.63455936  energy(sigma->0) =    -1008.63455936


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5163: real time      0.5179
    SETDIJ:  cpu time      1.8660: real time      1.8704
    TRIAL :  cpu time      1.8316: real time      1.8361
    CORREC:  cpu time      2.6772: real time      2.6835
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.0453: real time      7.0629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2569178E-04  ( 0.1692129E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4268025 magnetization      -0.0671867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.38691036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57759667
  PAW double counting   =     84606.47174638   -92042.97196838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.07598562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63458505 eV

  energy without entropy =    -1008.63458505  energy(sigma->0) =    -1008.63458505


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      2.0127: real time      2.0177
    CORREC:  cpu time      2.7119: real time      2.7182
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.1878: real time      7.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530338E-04  ( 0.1662776E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4269553 magnetization      -0.0671872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.44979297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58173291
  PAW double counting   =     84606.36061232   -92042.85691885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21849.02118001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63461035 eV

  energy without entropy =    -1008.63461035  energy(sigma->0) =    -1008.63461035


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4651
    SETDIJ:  cpu time      1.8316: real time      1.8365
    TRIAL :  cpu time      1.8977: real time      1.9033
    CORREC:  cpu time      2.6975: real time      2.7049
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0433: real time      7.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493399E-04  ( 0.1637877E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4271048 magnetization      -0.0671878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.51207270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58582615
  PAW double counting   =     84606.25096111   -92042.74334541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.96694071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63463529 eV

  energy without entropy =    -1008.63463529  energy(sigma->0) =    -1008.63463529


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4858
    SETDIJ:  cpu time      1.8468: real time      1.8519
    TRIAL :  cpu time      1.8399: real time      1.8451
    CORREC:  cpu time      2.7005: real time      2.7081
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.0297: real time      7.0498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2457802E-04  ( 0.1618744E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4272509 magnetization      -0.0671883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.57377813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58987857
  PAW double counting   =     84606.14269771   -92042.63115028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.91324399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63465986 eV

  energy without entropy =    -1008.63465986  energy(sigma->0) =    -1008.63465986


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4630
    SETDIJ:  cpu time      1.8144: real time      1.8196
    TRIAL :  cpu time      1.8975: real time      1.9028
    CORREC:  cpu time      2.6727: real time      2.6802
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      6.9985: real time      7.0185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2423183E-04  ( 0.1599664E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4273939 magnetization      -0.0671888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.63493216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59389186
  PAW double counting   =     84606.03575672   -92042.52026595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.86007083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63468409 eV

  energy without entropy =    -1008.63468409  energy(sigma->0) =    -1008.63468409


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4648
    SETDIJ:  cpu time      1.8347: real time      1.8398
    TRIAL :  cpu time      1.9115: real time      1.9172
    CORREC:  cpu time      2.7805: real time      2.7880
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1431: real time      7.1632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389817E-04  ( 0.1575735E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4275336 magnetization      -0.0671893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.69555755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59786779
  PAW double counting   =     84605.93006185   -92042.41061403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.80740232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63470799 eV

  energy without entropy =    -1008.63470799  energy(sigma->0) =    -1008.63470799


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4655
    SETDIJ:  cpu time      1.8618: real time      1.8669
    TRIAL :  cpu time      1.9296: real time      1.9354
    CORREC:  cpu time      2.7498: real time      2.7575
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1575: real time      7.1782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2358036E-04  ( 0.1553502E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4276701 magnetization      -0.0671898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.75567892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60180828
  PAW double counting   =     84605.82551399   -92042.30209312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.75521808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63473157 eV

  energy without entropy =    -1008.63473157  energy(sigma->0) =    -1008.63473157


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4624
    SETDIJ:  cpu time      1.8806: real time      1.8856
    TRIAL :  cpu time      1.8333: real time      1.8387
    CORREC:  cpu time      2.6790: real time      2.6865
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0065: real time      7.0265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327122E-04  ( 0.1534628E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4278035 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.81531320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60571466
  PAW double counting   =     84605.72205983   -92042.19464833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.70350406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63475484 eV

  energy without entropy =    -1008.63475484  energy(sigma->0) =    -1008.63475484


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4659
    SETDIJ:  cpu time      1.8523: real time      1.8572
    TRIAL :  cpu time      1.9222: real time      1.9279
    CORREC:  cpu time      2.7068: real time      2.7144
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.0985: real time      7.1189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2296704E-04  ( 0.1516720E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4279336 magnetization      -0.0671907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.87447162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60958776
  PAW double counting   =     84605.61967971   -92042.08825889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.65225102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63477781 eV

  energy without entropy =    -1008.63477781  energy(sigma->0) =    -1008.63477781


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4625
    SETDIJ:  cpu time      1.8550: real time      1.8602
    TRIAL :  cpu time      1.8339: real time      1.8394
    CORREC:  cpu time      2.7605: real time      2.7683
    CHARGE:  cpu time      0.1754: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      7.0872: real time      7.1074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266794E-04  ( 0.1499500E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4280604 magnetization      -0.0671910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.93316265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61342822
  PAW double counting   =     84605.51836682   -92041.98291705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.60145209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63480048 eV

  energy without entropy =    -1008.63480048  energy(sigma->0) =    -1008.63480048


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4677
    SETDIJ:  cpu time      1.8260: real time      1.8310
    TRIAL :  cpu time      1.8596: real time      1.8649
    CORREC:  cpu time      2.7563: real time      2.7640
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0607: real time      7.0808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237404E-04  ( 0.1486883E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4281839 magnetization      -0.0671913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65281.99139455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61723669
  PAW double counting   =     84605.41810881   -92041.87860945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.55110062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63482285 eV

  energy without entropy =    -1008.63482285  energy(sigma->0) =    -1008.63482285


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.9089: real time      1.9141
    TRIAL :  cpu time      1.8373: real time      1.8429
    CORREC:  cpu time      2.7275: real time      2.7349
    CHARGE:  cpu time      0.1519: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0861: real time      7.1066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208358E-04  ( 0.1484107E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4283041 magnetization      -0.0671917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.04917609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62101385
  PAW double counting   =     84605.31888598   -92041.77531541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.50118953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63484494 eV

  energy without entropy =    -1008.63484494  energy(sigma->0) =    -1008.63484494


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4672
    SETDIJ:  cpu time      1.8678: real time      1.8728
    TRIAL :  cpu time      1.8591: real time      1.8647
    CORREC:  cpu time      2.7389: real time      2.7464
    CHARGE:  cpu time      0.1666: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.0993: real time      7.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2179357E-04  ( 0.1482360E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4284211 magnetization      -0.0671919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.10651518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62476034
  PAW double counting   =     84605.22068162   -92041.67301738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.45171238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63486673 eV

  energy without entropy =    -1008.63486673  energy(sigma->0) =    -1008.63486673


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4662
    SETDIJ:  cpu time      1.8283: real time      1.8334
    TRIAL :  cpu time      1.8315: real time      1.8368
    CORREC:  cpu time      2.6888: real time      2.6962
    CHARGE:  cpu time      0.1514: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      6.9658: real time      6.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2151044E-04  ( 0.1482951E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4285348 magnetization      -0.0671922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.16342380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62847712
  PAW double counting   =     84605.12344769   -92041.57166613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.40265939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63488824 eV

  energy without entropy =    -1008.63488824  energy(sigma->0) =    -1008.63488824


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.8175: real time      1.8223
    TRIAL :  cpu time      1.8370: real time      1.8426
    CORREC:  cpu time      2.7570: real time      2.7646
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.0295: real time      7.0499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123154E-04  ( 0.1474974E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4286452 magnetization      -0.0671925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.21990962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63216482
  PAW double counting   =     84605.02716335   -92041.47124000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.35402429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63490947 eV

  energy without entropy =    -1008.63490947  energy(sigma->0) =    -1008.63490947


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4783
    SETDIJ:  cpu time      1.8716: real time      1.8767
    TRIAL :  cpu time      1.8497: real time      1.8549
    CORREC:  cpu time      2.6860: real time      2.6936
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0364: real time      7.0565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2096391E-04  ( 0.1459241E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4287524 magnetization      -0.0671929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.27598439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63582439
  PAW double counting   =     84604.93177771   -92041.37168698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.30579744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63493044 eV

  energy without entropy =    -1008.63493044  energy(sigma->0) =    -1008.63493044


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4622
    SETDIJ:  cpu time      1.8528: real time      1.8579
    TRIAL :  cpu time      1.8330: real time      1.8382
    CORREC:  cpu time      2.8207: real time      2.8286
    CHARGE:  cpu time      0.1899: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time      7.1581: real time      7.1786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070419E-04  ( 0.1434173E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4288564 magnetization      -0.0671934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.33165395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63945628
  PAW double counting   =     84604.83727983   -92041.27299550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.25797406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63495114 eV

  energy without entropy =    -1008.63495114  energy(sigma->0) =    -1008.63495114


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5181: real time      0.5196
    SETDIJ:  cpu time      1.8517: real time      1.8568
    TRIAL :  cpu time      1.8349: real time      1.8404
    CORREC:  cpu time      2.6841: real time      2.6913
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0411: real time      7.0615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045302E-04  ( 0.1405893E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4289570 magnetization      -0.0671938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.38692388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64306092
  PAW double counting   =     84604.74365968   -92041.17515497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.21054961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63497159 eV

  energy without entropy =    -1008.63497159  energy(sigma->0) =    -1008.63497159


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4663
    SETDIJ:  cpu time      1.8089: real time      1.8139
    TRIAL :  cpu time      1.9353: real time      1.9411
    CORREC:  cpu time      2.7743: real time      2.7820
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.1390: real time      7.1594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2020705E-04  ( 0.1377154E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4290544 magnetization      -0.0671943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.44179847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64663864
  PAW double counting   =     84604.65091561   -92041.07816322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.16352063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63499180 eV

  energy without entropy =    -1008.63499180  energy(sigma->0) =    -1008.63499180


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4681
    SETDIJ:  cpu time      1.8609: real time      1.8659
    TRIAL :  cpu time      1.8868: real time      1.8924
    CORREC:  cpu time      2.6866: real time      2.6942
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.0545: real time      7.0748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1996534E-04  ( 0.1349456E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4291485 magnetization      -0.0671948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.49628265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65018982
  PAW double counting   =     84604.55904031   -92040.98201240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.11688312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63501177 eV

  energy without entropy =    -1008.63501177  energy(sigma->0) =    -1008.63501177


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4649
    SETDIJ:  cpu time      1.8149: real time      1.8198
    TRIAL :  cpu time      1.8442: real time      1.8498
    CORREC:  cpu time      2.6646: real time      2.6722
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      6.9398: real time      6.9598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972707E-04  ( 0.1328955E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4292393 magnetization      -0.0671953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.55038109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65371482
  PAW double counting   =     84604.46802767   -92040.88669584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.07063331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63503149 eV

  energy without entropy =    -1008.63503149  energy(sigma->0) =    -1008.63503149


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4633
    SETDIJ:  cpu time      1.8226: real time      1.8286
    TRIAL :  cpu time      1.9748: real time      1.9797
    CORREC:  cpu time      2.6845: real time      2.6908
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0964: real time      7.1158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949021E-04  ( 0.1325027E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4293269 magnetization      -0.0671958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.60410083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65721421
  PAW double counting   =     84604.37785387   -92040.79218899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.02476549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63505098 eV

  energy without entropy =    -1008.63505098  energy(sigma->0) =    -1008.63505098


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4642
    SETDIJ:  cpu time      1.8322: real time      1.8365
    TRIAL :  cpu time      1.9161: real time      1.9209
    CORREC:  cpu time      2.7299: real time      2.7363
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0937: real time      7.1111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924849E-04  ( 0.1346254E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4294111 magnetization      -0.0671964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.65744541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66068825
  PAW double counting   =     84604.28852015   -92040.69849269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.97927678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63507023 eV

  energy without entropy =    -1008.63507023  energy(sigma->0) =    -1008.63507023


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8474: real time      1.8518
    TRIAL :  cpu time      1.8601: real time      1.8648
    CORREC:  cpu time      2.7062: real time      2.7126
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0322: real time      7.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899857E-04  ( 0.1362645E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4294920 magnetization      -0.0671969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.71041880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66413724
  PAW double counting   =     84604.20002509   -92040.60560506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.93416396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63508923 eV

  energy without entropy =    -1008.63508923  energy(sigma->0) =    -1008.63508923


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8333: real time      1.8377
    TRIAL :  cpu time      1.8335: real time      1.8381
    CORREC:  cpu time      2.6825: real time      2.6888
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      6.9641: real time      6.9812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875666E-04  ( 0.1381638E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4295697 magnetization      -0.0671974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.76302789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66756174
  PAW double counting   =     84604.11234539   -92040.51350207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.88942141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63510799 eV

  energy without entropy =    -1008.63510799  energy(sigma->0) =    -1008.63510799


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4652
    SETDIJ:  cpu time      1.8882: real time      1.8927
    TRIAL :  cpu time      1.9144: real time      1.9204
    CORREC:  cpu time      2.6882: real time      2.6956
    CHARGE:  cpu time      0.1516: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1077: real time      7.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852008E-04  ( 0.1420828E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4296441 magnetization      -0.0671979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.81528200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67096249
  PAW double counting   =     84604.02544027   -92040.42214203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.84504150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63512651 eV

  energy without entropy =    -1008.63512651  energy(sigma->0) =    -1008.63512651


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4650
    SETDIJ:  cpu time      1.8435: real time      1.8484
    TRIAL :  cpu time      1.8498: real time      1.8555
    CORREC:  cpu time      2.7086: real time      2.7160
    CHARGE:  cpu time      0.1603: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.0265: real time      7.0468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828022E-04  ( 0.1490700E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4297153 magnetization      -0.0671984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.86718598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67433986
  PAW double counting   =     84603.93930053   -92040.33151526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.80102021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63514479 eV

  energy without entropy =    -1008.63514479  energy(sigma->0) =    -1008.63514479


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4693
    SETDIJ:  cpu time      1.8325: real time      1.9051
    TRIAL :  cpu time      1.9156: real time      1.9210
    CORREC:  cpu time      2.7793: real time      2.7870
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1482: real time      7.2359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803588E-04  ( 0.1595766E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4297833 magnetization      -0.0671990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.91874647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67769439
  PAW double counting   =     84603.85390339   -92040.24159834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.75735206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63516282 eV

  energy without entropy =    -1008.63516282  energy(sigma->0) =    -1008.63516282


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4629
    SETDIJ:  cpu time      1.8525: real time      1.8576
    TRIAL :  cpu time      1.8375: real time      1.8430
    CORREC:  cpu time      2.7221: real time      2.7294
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.0274: real time      7.0475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778881E-04  ( 0.1728488E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4298481 magnetization      -0.0671995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65282.96996957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68102652
  PAW double counting   =     84603.76922865   -92040.15237047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.71403200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63518061 eV

  energy without entropy =    -1008.63518061  energy(sigma->0) =    -1008.63518061


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4670
    SETDIJ:  cpu time      1.8379: real time      1.8431
    TRIAL :  cpu time      1.8760: real time      1.8816
    CORREC:  cpu time      2.6773: real time      2.6846
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.0102: real time      7.0300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754411E-04  ( 0.1851874E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4299096 magnetization      -0.0672001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.02085954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68433658
  PAW double counting   =     84603.68526954   -92040.06382448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.67105652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63519816 eV

  energy without entropy =    -1008.63519816  energy(sigma->0) =    -1008.63519816


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4651: real time      0.4665
    SETDIJ:  cpu time      1.8349: real time      1.8400
    TRIAL :  cpu time      1.8349: real time      1.8403
    CORREC:  cpu time      2.7437: real time      2.7511
    CHARGE:  cpu time      0.1516: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.0312: real time      7.0514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731233E-04  ( 0.1905321E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4299680 magnetization      -0.0672007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.07142264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68762504
  PAW double counting   =     84603.60200535   -92039.97593907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.62842040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63521547 eV

  energy without entropy =    -1008.63521547  energy(sigma->0) =    -1008.63521547


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.8232: real time      1.8282
    TRIAL :  cpu time      1.8443: real time      1.8497
    CORREC:  cpu time      2.7274: real time      2.7348
    CHARGE:  cpu time      0.1520: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.0203: real time      7.0403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710257E-04  ( 0.1889058E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4300232 magnetization      -0.0672013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.12166532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69089238
  PAW double counting   =     84603.51941412   -92039.88869175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.58611827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63523257 eV

  energy without entropy =    -1008.63523257  energy(sigma->0) =    -1008.63523257


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.5029: real time      0.5041
    SETDIJ:  cpu time      1.8648: real time      1.8700
    TRIAL :  cpu time      1.8503: real time      1.8558
    CORREC:  cpu time      2.7135: real time      2.7211
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.0842: real time      7.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691144E-04  ( 0.1931190E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4300752 magnetization      -0.0672020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.17159464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69413912
  PAW double counting   =     84603.43746914   -92039.80205519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.54414418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63524948 eV

  energy without entropy =    -1008.63524948  energy(sigma->0) =    -1008.63524948


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4657
    SETDIJ:  cpu time      1.8242: real time      1.8291
    TRIAL :  cpu time      1.8365: real time      1.8420
    CORREC:  cpu time      2.7927: real time      2.8005
    CHARGE:  cpu time      0.1888: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      7.1075: real time      7.1280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671226E-04  ( 0.2006211E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4301240 magnetization      -0.0672027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.22121314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69736544
  PAW double counting   =     84603.35617544   -92039.71603415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.50249605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63526620 eV

  energy without entropy =    -1008.63526620  energy(sigma->0) =    -1008.63526620


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.5273: real time      0.5287
    SETDIJ:  cpu time      1.8536: real time      1.8588
    TRIAL :  cpu time      1.8347: real time      1.8401
    CORREC:  cpu time      2.7085: real time      2.7160
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.0802: real time      7.1000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651158E-04  ( 0.2154136E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4301696 magnetization      -0.0672035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.27052428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70057159
  PAW double counting   =     84603.27553024   -92039.63062551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.46117102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63528271 eV

  energy without entropy =    -1008.63528271  energy(sigma->0) =    -1008.63528271


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4733: real time      0.4746
    SETDIJ:  cpu time      1.8485: real time      1.8536
    TRIAL :  cpu time      1.9525: real time      1.9582
    CORREC:  cpu time      2.7315: real time      2.7389
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.1587: real time      7.1790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630532E-04  ( 0.2143454E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4302120 magnetization      -0.0672043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.31953196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70375785
  PAW double counting   =     84603.19552754   -92039.54582284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.42016586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63529901 eV

  energy without entropy =    -1008.63529901  energy(sigma->0) =    -1008.63529901


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4689
    SETDIJ:  cpu time      1.8516: real time      1.8565
    TRIAL :  cpu time      1.9566: real time      1.9624
    CORREC:  cpu time      2.7046: real time      2.7120
    CHARGE:  cpu time      0.1517: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1327: real time      7.1533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612697E-04  ( 0.2125116E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4302512 magnetization      -0.0672052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.36824212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70692466
  PAW double counting   =     84603.11614690   -92039.46160519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.37947565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63531514 eV

  energy without entropy =    -1008.63531514  energy(sigma->0) =    -1008.63531514


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4669
    SETDIJ:  cpu time      1.8613: real time      1.8664
    TRIAL :  cpu time      1.8358: real time      1.8410
    CORREC:  cpu time      2.6892: real time      2.6967
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0043: real time      7.0242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595287E-04  ( 0.2332302E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4302872 magnetization      -0.0672061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.41665860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71007227
  PAW double counting   =     84603.03738278   -92039.37796662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.33909719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63533109 eV

  energy without entropy =    -1008.63533109  energy(sigma->0) =    -1008.63533109


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.8603: real time      1.8655
    TRIAL :  cpu time      1.9672: real time      1.9723
    CORREC:  cpu time      2.6791: real time      2.6855
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1230: real time      7.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575553E-04  ( 0.2526146E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4303200 magnetization      -0.0672070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.46478772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71320118
  PAW double counting   =     84602.95921230   -92039.29488370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.29902518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63534685 eV

  energy without entropy =    -1008.63534685  energy(sigma->0) =    -1008.63534685


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8354: real time      1.8398
    TRIAL :  cpu time      1.8900: real time      1.8947
    CORREC:  cpu time      2.7783: real time      2.7848
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1223: real time      7.1396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556790E-04  ( 0.2772792E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4303498 magnetization      -0.0672080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.51263334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71631166
  PAW double counting   =     84602.88162990   -92039.21235049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.25925640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63536242 eV

  energy without entropy =    -1008.63536242  energy(sigma->0) =    -1008.63536242


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4693
    SETDIJ:  cpu time      1.8275: real time      1.8318
    TRIAL :  cpu time      1.9147: real time      1.9194
    CORREC:  cpu time      2.6921: real time      2.6985
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0555: real time      7.0726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538398E-04  ( 0.3021112E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4303764 magnetization      -0.0672090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.56020202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71940418
  PAW double counting   =     84602.80461159   -92039.13034248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.21978534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63537780 eV

  energy without entropy =    -1008.63537780  energy(sigma->0) =    -1008.63537780


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8577: real time      1.8621
    TRIAL :  cpu time      1.8371: real time      1.8417
    CORREC:  cpu time      2.7544: real time      2.7609
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0666: real time      7.0839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1520867E-04  ( 0.3280909E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304000 magnetization      -0.0672099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.60750209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72247940
  PAW double counting   =     84602.72812114   -92039.04882277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.18060495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63539301 eV

  energy without entropy =    -1008.63539301  energy(sigma->0) =    -1008.63539301


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      1.8158: real time      1.8201
    TRIAL :  cpu time      1.9649: real time      1.9698
    CORREC:  cpu time      2.7579: real time      2.7647
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.1625: real time      7.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504013E-04  ( 0.3510676E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304205 magnetization      -0.0672108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.65454066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72553785
  PAW double counting   =     84602.65212913   -92038.96776141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.14170921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63540805 eV

  energy without entropy =    -1008.63540805  energy(sigma->0) =    -1008.63540805


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8204: real time      1.8247
    TRIAL :  cpu time      1.8639: real time      1.8686
    CORREC:  cpu time      2.7025: real time      2.7089
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.0075: real time      7.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1488054E-04  ( 0.3848955E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304380 magnetization      -0.0672117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.70132713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72858025
  PAW double counting   =     84602.57659096   -92038.88711311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.10309016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63542293 eV

  energy without entropy =    -1008.63542293  energy(sigma->0) =    -1008.63542293


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8566: real time      1.8610
    TRIAL :  cpu time      1.9593: real time      1.9642
    CORREC:  cpu time      2.7786: real time      2.7851
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2124: real time      7.2301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471983E-04  ( 0.4221528E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304525 magnetization      -0.0672126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.74785642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73160613
  PAW double counting   =     84602.50156569   -92038.80693730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.06475202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63543765 eV

  energy without entropy =    -1008.63543765  energy(sigma->0) =    -1008.63543765


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4758
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.8349: real time      1.8395
    CORREC:  cpu time      2.6994: real time      2.7058
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.0323: real time      7.0497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456533E-04  ( 0.4893021E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304640 magnetization      -0.0672134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.79413897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73461629
  PAW double counting   =     84602.42700295   -92038.72718291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.02668583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63545221 eV

  energy without entropy =    -1008.63545221  energy(sigma->0) =    -1008.63545221


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.8442: real time      1.8485
    TRIAL :  cpu time      1.8358: real time      1.8404
    CORREC:  cpu time      2.7300: real time      2.7365
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0247: real time      7.0416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440941E-04  ( 0.5921799E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304726 magnetization      -0.0672142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.84017950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73761106
  PAW double counting   =     84602.35289323   -92038.64784019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.98888749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63546662 eV

  energy without entropy =    -1008.63546662  energy(sigma->0) =    -1008.63546662


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8751: real time      1.8795
    TRIAL :  cpu time      1.8337: real time      1.8383
    CORREC:  cpu time      2.7128: real time      2.7192
    CHARGE:  cpu time      0.1801: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      7.0670: real time      7.0841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425465E-04  ( 0.7496730E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304781 magnetization      -0.0672150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.88597852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74059044
  PAW double counting   =     84602.27924168   -92038.56891426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.95135648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63548088 eV

  energy without entropy =    -1008.63548088  energy(sigma->0) =    -1008.63548088


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5068
    SETDIJ:  cpu time      1.8653: real time      1.8697
    TRIAL :  cpu time      1.8526: real time      1.8572
    CORREC:  cpu time      2.7610: real time      2.7675
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.1498: real time      7.1672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410351E-04  ( 0.1089079E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304807 magnetization      -0.0672159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.93153970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74355467
  PAW double counting   =     84602.20603727   -92038.49039386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.91408962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63549498 eV

  energy without entropy =    -1008.63549498  energy(sigma->0) =    -1008.63549498


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4878
    SETDIJ:  cpu time      1.8770: real time      1.8814
    TRIAL :  cpu time      1.8378: real time      1.8424
    CORREC:  cpu time      2.7547: real time      2.7612
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1091: real time      7.1263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395161E-04  ( 0.1783953E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304804 magnetization      -0.0672167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65283.97685908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74650339
  PAW double counting   =     84602.13332159   -92038.41232090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.87709020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63550893 eV

  energy without entropy =    -1008.63550893  energy(sigma->0) =    -1008.63550893


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8440: real time      1.8484
    TRIAL :  cpu time      1.8790: real time      1.8837
    CORREC:  cpu time      2.7486: real time      2.7553
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.1145: real time      7.1321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380671E-04  ( 0.3806813E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304771 magnetization      -0.0672176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.02194444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74943718
  PAW double counting   =     84602.06105711   -92038.33465737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.84035148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63552274 eV

  energy without entropy =    -1008.63552274  energy(sigma->0) =    -1008.63552274


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.8339: real time      1.8382
    TRIAL :  cpu time      1.8338: real time      1.8383
    CORREC:  cpu time      2.7248: real time      2.7312
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0118: real time      7.0288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366847E-04  ( 0.6047537E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304708 magnetization      -0.0672184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.06680164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75235647
  PAW double counting   =     84601.98922347   -92038.25738263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.80386834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63553641 eV

  energy without entropy =    -1008.63553641  energy(sigma->0) =    -1008.63553641


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.8822: real time      1.8869
    CORREC:  cpu time      2.7112: real time      2.7176
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.0703: real time      7.0877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354331E-04  ( 0.2841464E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4304617 magnetization      -0.0672192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.11143723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75526177
  PAW double counting   =     84601.91779505   -92038.18047075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.76763505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63554995 eV

  energy without entropy =    -1008.63554995  energy(sigma->0) =    -1008.63554995


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8694: real time      1.8738
    TRIAL :  cpu time      1.8766: real time      1.8813
    CORREC:  cpu time     12.8270: real time     12.8583
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     17.1908: real time     17.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343407E-04  (-0.8740906E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4303833 magnetization      -0.0672241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.15585640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75815344
  PAW double counting   =     84601.84675545   -92038.10390511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.73164703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63556339 eV

  energy without entropy =    -1008.63556339  energy(sigma->0) =    -1008.63556339


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.8293: real time      1.8336
    TRIAL :  cpu time      1.8365: real time      1.8411
    CORREC:  cpu time     12.9879: real time     13.0195
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.2735: real time     17.3157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8467940E-04  (-0.9387313E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4301946 magnetization      -0.0672325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.44318909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.77686192
  PAW double counting   =     84601.38759290   -92037.60854462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.49930544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63564806 eV

  energy without entropy =    -1008.63564806  energy(sigma->0) =    -1008.63564806


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8457: real time      1.8500
    TRIAL :  cpu time      1.8352: real time      1.8398
    CORREC:  cpu time     12.9263: real time     12.9579
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time     17.2242: real time     17.2665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393348E-03  (-0.7126820E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4296814 magnetization      -0.0672467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65284.93738916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80904391
  PAW double counting   =     84600.59918272   -92036.75828363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.09927751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63578740 eV

  energy without entropy =    -1008.63578740  energy(sigma->0) =    -1008.63578740


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8948: real time      1.8992
    TRIAL :  cpu time      2.0355: real time      2.0406
    CORREC:  cpu time     12.7663: real time     12.7974
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time     17.3153: real time     17.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132959E-03  (-0.5907629E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4280962 magnetization      -0.0672706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65285.74652386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86176340
  PAW double counting   =     84599.30948361   -92035.36735596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.44430414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63600070 eV

  energy without entropy =    -1008.63600070  energy(sigma->0) =    -1008.63600070


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.8565: real time      1.8608
    TRIAL :  cpu time      1.8567: real time      1.8614
    CORREC:  cpu time     12.9921: real time     13.0238
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.3239: real time     17.3665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2902200E-03  (-0.1758574E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4227360 magnetization      -0.0672974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65286.95331559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94050256
  PAW double counting   =     84597.37882239   -92033.27687847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.47635807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63629092 eV

  energy without entropy =    -1008.63629092  energy(sigma->0) =    -1008.63629092


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4665
    SETDIJ:  cpu time      1.8283: real time      1.8326
    TRIAL :  cpu time      1.9091: real time      1.9138
    CORREC:  cpu time     12.9258: real time     12.9573
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.2817: real time     17.3241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3299733E-03  (-0.9508483E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4080418 magnetization      -0.0673060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65288.42589954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.03696948
  PAW double counting   =     84594.98949168   -92030.61950379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.36861498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63662089 eV

  energy without entropy =    -1008.63662089  energy(sigma->0) =    -1008.63662089


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.8530: real time      1.8595
    TRIAL :  cpu time      1.8946: real time      1.8994
    CORREC:  cpu time      3.2539: real time      3.2618
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6204: real time      7.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2745665E-03  (-0.1203807E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.4003002 magnetization      -0.0672539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65289.71430653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.11999486
  PAW double counting   =     84592.88771595   -92028.06008297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.62115303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63689546 eV

  energy without entropy =    -1008.63689546  energy(sigma->0) =    -1008.63689546


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8351: real time      1.8394
    TRIAL :  cpu time      1.9892: real time      1.9941
    CORREC:  cpu time      3.3313: real time      3.3394
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.7801: real time      7.7991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279365E-03  (-0.7273804E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3946978 magnetization      -0.0672806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65290.08882080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.14936092
  PAW double counting   =     84591.66140599   -92026.52470197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.58520379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63702339 eV

  energy without entropy =    -1008.63702339  energy(sigma->0) =    -1008.63702339


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.8542: real time      1.8586
    TRIAL :  cpu time      1.8559: real time      1.8605
    CORREC:  cpu time      3.1885: real time      3.1962
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5224: real time      7.5411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7443124E-04  (-0.4418531E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3890988 magnetization      -0.0672112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65290.79492345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.19079373
  PAW double counting   =     84590.86216616   -92025.61025267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.03581786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63709782 eV

  energy without entropy =    -1008.63709782  energy(sigma->0) =    -1008.63709782


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8574: real time      1.8618
    TRIAL :  cpu time      1.9612: real time      1.9662
    CORREC:  cpu time      3.1814: real time      3.1892
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6173: real time      7.6364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4842477E-04  (-0.2368922E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3864916 magnetization      -0.0672105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65290.85931216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.20119099
  PAW double counting   =     84589.95379806   -92024.44176436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.24199504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63714625 eV

  energy without entropy =    -1008.63714625  energy(sigma->0) =    -1008.63714625


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8739: real time      1.8783
    TRIAL :  cpu time      1.8371: real time      1.8417
    CORREC:  cpu time      3.1902: real time      3.1980
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.5369: real time      7.5553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1920093E-04  (-0.1215000E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3848181 magnetization      -0.0671993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65291.14824640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.21697282
  PAW double counting   =     84589.71465043   -92024.15231905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.01915950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63716545 eV

  energy without entropy =    -1008.63716545  energy(sigma->0) =    -1008.63716545


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.8484: real time      1.8527
    TRIAL :  cpu time      1.9812: real time      1.9861
    CORREC:  cpu time      3.2152: real time      3.2231
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6676: real time      7.6867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8189061E-05  (-0.1081827E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3824160 magnetization      -0.0671527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65291.22118319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.22124059
  PAW double counting   =     84589.59938716   -92023.98149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.00606059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63717364 eV

  energy without entropy =    -1008.63717364  energy(sigma->0) =    -1008.63717364


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4805
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.9003: real time      1.9051
    CORREC:  cpu time      3.2398: real time      3.2478
    EDDIAG:  cpu time      0.4929: real time      0.4941
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.1263: real time      8.1463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8751027E-05  (-0.9769135E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3809184 magnetization      -0.0671326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.88820966
  Ewald energy   TEWEN  =     -4196.41411500
  -Hartree energ DENC   =    -65291.16572450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.21945354
  PAW double counting   =     84589.44349837   -92023.71006676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.17527930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63718239 eV

  energy without entropy =    -1008.63718239  energy(sigma->0) =    -1008.63718239


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


  average scaling for gradient   0.4435


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.8981       2 -53.7907       3 -54.1767       4 -54.1662       5 -53.8197
       6 -51.7082       7 -51.9787       8 -51.9810       9 -51.6959      10-105.9596
      11-105.8434      12-105.4045      13-105.8492      14-105.3861      15-105.9935
      16-104.7512      17-105.6684      18-105.3381      19-105.6917      20-105.6666
      21-105.3094      22-104.8010      23-105.7029      24 -84.8676      25 -85.4543
      26 -85.1639      27 -86.0542      28 -85.3912      29 -85.2888      30 -85.0022
      31 -85.2286      32 -86.0508      33 -85.4886      34 -84.8602      35 -85.1909
      36 -84.9963      37 -85.3754      38-125.2825      39-125.4676      40-126.1855
      41-123.5410      42-125.4149      43-126.8249      44-125.2224      45-125.5396
      46-125.2707      47-125.4856      48-125.5516      49-124.0118      50-123.9866
      51-126.8274      52-123.5390      53-125.5247      54-125.2260      55-126.2201
      56-125.0334      57-125.5179      58-125.3208      59-123.4619      60-125.3971
      61-126.7470      62-123.8629      63-126.2522      64-125.3554      65-123.4863
      66-126.2155      67-123.8830      68-125.3248      69-125.3363      70-126.7473
      71-125.4164      72-125.0263      73-125.5670      74-125.0333      75-125.4862
      76-125.2977      77-125.0426      78-125.9484      79-125.9546      80-125.0371
      81-125.6291      82-125.6294      83-125.3218      84-125.1006      85-125.5126
      86-125.0835      87-125.0543      88-125.0558      89-125.2353      90-125.2397
      91-125.0809      92-125.2771      93-126.5755      94-125.1412      95-123.8912
      96-125.8986      97-125.4086      98-125.2897      99-123.6793     100-126.3313
     101-123.6714     102-126.2955     103-123.8972     104-125.3075     105-125.2777
     106-126.5996     107-125.9070     108-125.4062     109-125.1637
 
 
 
 E-fermi :   0.6528     XC(G=0):  -6.5111     alpha+bet : -5.9341

 Fermi energy:         0.6527597382

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1231      1.00000
      2    -140.1133      1.00000
      3    -139.7650      1.00000
      4    -139.7351      1.00000
      5    -137.9159      1.00000
      6    -137.9146      1.00000
      7    -137.6417      1.00000
      8    -137.6290      1.00000
      9    -113.1362      1.00000
     10    -106.8189      1.00000
     11    -106.7844      1.00000
     12    -106.6728      1.00000
     13    -106.6671      1.00000
     14    -106.5281      1.00000
     15    -106.5159      1.00000
     16    -106.4924      1.00000
     17    -106.4910      1.00000
     18    -106.2284      1.00000
     19    -106.2102      1.00000
     20    -106.1615      1.00000
     21    -106.1330      1.00000
     22    -105.6238      1.00000
     23    -105.5752      1.00000
     24     -94.3728      1.00000
     25     -94.3634      1.00000
     26     -94.3568      1.00000
     27     -94.3456      1.00000
     28     -94.2916      1.00000
     29     -94.2812      1.00000
     30     -94.0081      1.00000
     31     -93.9929      1.00000
     32     -93.9765      1.00000
     33     -93.9657      1.00000
     34     -93.9449      1.00000
     35     -93.9143      1.00000
     36     -92.1610      1.00000
     37     -92.1590      1.00000
     38     -92.1207      1.00000
     39     -92.1203      1.00000
     40     -92.1110      1.00000
     41     -92.1059      1.00000
     42     -91.9005      1.00000
     43     -91.8868      1.00000
     44     -91.8387      1.00000
     45     -91.8297      1.00000
     46     -91.8268      1.00000
     47     -91.8173      1.00000
     48     -69.0835      1.00000
     49     -69.0705      1.00000
     50     -69.0506      1.00000
     51     -66.5587      1.00000
     52     -66.5466      1.00000
     53     -66.5375      1.00000
     54     -66.5232      1.00000
     55     -66.5113      1.00000
     56     -66.5049      1.00000
     57     -66.4149      1.00000
     58     -66.4080      1.00000
     59     -66.4049      1.00000
     60     -66.4009      1.00000
     61     -66.3856      1.00000
     62     -66.3792      1.00000
     63     -66.2824      1.00000
     64     -66.2710      1.00000
     65     -66.2684      1.00000
     66     -66.2475      1.00000
     67     -66.2472      1.00000
     68     -66.2432      1.00000
     69     -66.2340      1.00000
     70     -66.2216      1.00000
     71     -66.2176      1.00000
     72     -66.2146      1.00000
     73     -66.1893      1.00000
     74     -66.1858      1.00000
     75     -65.9849      1.00000
     76     -65.9655      1.00000
     77     -65.9619      1.00000
     78     -65.9495      1.00000
     79     -65.9208      1.00000
     80     -65.9172      1.00000
     81     -65.9047      1.00000
     82     -65.8958      1.00000
     83     -65.8876      1.00000
     84     -65.8671      1.00000
     85     -65.8575      1.00000
     86     -65.8296      1.00000
     87     -65.3946      1.00000
     88     -65.3540      1.00000
     89     -65.3433      1.00000
     90     -65.3080      1.00000
     91     -65.3057      1.00000
     92     -65.2604      1.00000
     93     -25.6494      1.00000
     94     -25.3390      1.00000
     95     -24.9498      1.00000
     96     -24.9348      1.00000
     97     -24.9081      1.00000
     98     -24.8455      1.00000
     99     -24.6860      1.00000
    100     -24.6467      1.00000
    101     -24.5352      1.00000
    102     -24.5075      1.00000
    103     -24.2920      1.00000
    104     -24.2821      1.00000
    105     -24.1745      1.00000
    106     -24.1540      1.00000
    107     -23.8913      1.00000
    108     -23.3177      1.00000
    109     -23.2850      1.00000
    110     -23.1407      1.00000
    111     -23.1184      1.00000
    112     -22.9265      1.00000
    113     -22.8439      1.00000
    114     -22.8196      1.00000
    115     -22.6462      1.00000
    116     -22.6419      1.00000
    117     -22.5774      1.00000
    118     -22.5517      1.00000
    119     -22.4833      1.00000
    120     -22.4533      1.00000
    121     -22.3467      1.00000
    122     -22.3004      1.00000
    123     -22.2218      1.00000
    124     -22.2045      1.00000
    125     -22.1950      1.00000
    126     -22.1722      1.00000
    127     -22.1326      1.00000
    128     -22.1291      1.00000
    129     -22.1095      1.00000
    130     -22.0310      1.00000
    131     -21.9991      1.00000
    132     -21.9847      1.00000
    133     -21.9641      1.00000
    134     -21.9565      1.00000
    135     -21.9500      1.00000
    136     -21.9474      1.00000
    137     -21.9366      1.00000
    138     -21.9141      1.00000
    139     -21.9016      1.00000
    140     -21.8800      1.00000
    141     -21.8464      1.00000
    142     -21.8374      1.00000
    143     -21.8036      1.00000
    144     -21.7948      1.00000
    145     -21.7742      1.00000
    146     -21.7598      1.00000
    147     -21.7224      1.00000
    148     -21.7176      1.00000
    149     -21.6983      1.00000
    150     -21.6725      1.00000
    151     -21.6379      1.00000
    152     -21.6262      1.00000
    153     -20.8114      1.00000
    154     -20.7884      1.00000
    155     -20.5587      1.00000
    156     -20.4495      1.00000
    157     -20.1051      1.00000
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    159     -20.0744      1.00000
    160     -20.0606      1.00000
    161     -19.8154      1.00000
    162     -19.7748      1.00000
    163     -19.7183      1.00000
    164     -19.5653      1.00000
    165     -14.0709      1.00000
    166     -13.2771      1.00000
    167     -13.2323      1.00000
    168     -13.1537      1.00000
    169     -12.9807      1.00000
    170     -12.5655      1.00000
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    172     -12.1017      1.00000
    173     -12.0602      1.00000
    174     -12.0350      1.00000
    175     -11.7639      1.00000
    176     -11.7464      1.00000
    177     -11.7302      1.00000
    178     -11.4698      1.00000
    179     -11.3524      1.00000
    180     -10.7948      1.00000
    181     -10.7605      1.00000
    182     -10.7258      1.00000
    183     -10.6437      1.00000
    184     -10.4280      1.00000
    185     -10.2529      1.00000
    186     -10.2425      1.00000
    187     -10.1349      1.00000
    188     -10.1115      1.00000
    189     -10.0026      1.00000
    190      -9.9657      1.00000
    191      -9.8835      1.00000
    192      -9.8515      1.00000
    193      -9.7283      1.00000
    194      -9.7060      1.00000
    195      -9.6371      1.00000
    196      -9.5342      1.00000
    197      -9.4817      1.00000
    198      -9.4520      1.00000
    199      -9.3444      1.00000
    200      -9.3121      1.00000
    201      -9.2642      1.00000
    202      -9.2394      1.00000
    203      -9.1223      1.00000
    204      -9.0997      1.00000
    205      -9.0425      1.00000
    206      -8.9968      1.00000
    207      -8.9393      1.00000
    208      -8.8715      1.00000
    209      -8.8647      1.00000
    210      -8.8371      1.00000
    211      -8.7898      1.00000
    212      -8.7865      1.00000
    213      -8.7809      1.00000
    214      -8.7398      1.00000
    215      -8.6805      1.00000
    216      -8.6010      1.00000
    217      -8.5572      1.00000
    218      -8.5042      1.00000
    219      -8.4797      1.00000
    220      -8.4242      1.00000
    221      -8.3913      1.00000
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    223      -8.2306      1.00000
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    225      -7.9229      1.00000
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    227      -7.6211      1.00000
    228      -7.4379      1.00000
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    236      -7.0022      1.00000
    237      -6.9878      1.00000
    238      -6.8263      1.00000
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    253      -6.3922      1.00000
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    255      -6.3636      1.00000
    256      -6.3445      1.00000
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    260      -6.2409      1.00000
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    263      -6.1390      1.00000
    264      -6.0754      1.00000
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    266      -5.9362      1.00000
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    272      -5.7937      1.00000
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    280      -5.4695      1.00000
    281      -5.4578      1.00000
    282      -5.4299      1.00000
    283      -5.4004      1.00000
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    285      -5.3353      1.00000
    286      -5.3335      1.00000
    287      -5.3170      1.00000
    288      -5.3124      1.00000
    289      -5.2820      1.00000
    290      -5.2686      1.00000
    291      -5.2469      1.00000
    292      -5.2215      1.00000
    293      -5.1905      1.00000
    294      -5.1578      1.00000
    295      -5.1148      1.00000
    296      -5.1103      1.00000
    297      -5.0997      1.00000
    298      -5.0912      1.00000
    299      -5.0773      1.00000
    300      -5.0646      1.00000
    301      -5.0540      1.00000
    302      -5.0300      1.00000
    303      -4.9998      1.00000
    304      -4.9868      1.00000
    305      -4.9677      1.00000
    306      -4.9277      1.00000
    307      -4.9178      1.00000
    308      -4.8418      1.00000
    309      -4.8349      1.00000
    310      -4.7681      1.00000
    311      -4.7408      1.00000
    312      -4.6940      1.00000
    313      -4.6584      1.00000
    314      -4.6464      1.00000
    315      -4.6416      1.00000
    316      -4.5994      1.00000
    317      -4.5590      1.00000
    318      -4.5034      1.00000
    319      -4.4821      1.00000
    320      -4.4744      1.00000
    321      -4.3640      1.00000
    322      -4.3578      1.00000
    323      -4.3111      1.00000
    324      -4.2642      1.00000
    325      -4.2572      1.00000
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    328      -4.2015      1.00000
    329      -4.1875      1.00000
    330      -4.1822      1.00000
    331      -4.1234      1.00000
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    333      -4.0840      1.00000
    334      -4.0516      1.00000
    335      -4.0330      1.00000
    336      -4.0243      1.00000
    337      -4.0139      1.00000
    338      -3.9751      1.00000
    339      -3.9654      1.00000
    340      -3.9478      1.00000
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    342      -3.9147      1.00000
    343      -3.8835      1.00000
    344      -3.8486      1.00000
    345      -3.8360      1.00000
    346      -3.8188      1.00000
    347      -3.8178      1.00000
    348      -3.7993      1.00000
    349      -3.7766      1.00000
    350      -3.7646      1.00000
    351      -3.7402      1.00000
    352      -3.7080      1.00000
    353      -3.6602      1.00000
    354      -3.6331      1.00000
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    356      -3.5883      1.00000
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    358      -3.5105      1.00000
    359      -3.4906      1.00000
    360      -3.4520      1.00000
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    362      -3.3798      1.00000
    363      -3.3545      1.00000
    364      -3.3405      1.00000
    365      -3.3089      1.00000
    366      -3.2840      1.00000
    367      -3.2184      1.00000
    368      -3.2062      1.00000
    369      -2.9314      1.00000
    370      -2.9135      1.00000
    371      -2.8961      1.00000
    372      -2.8630      1.00000
    373      -2.8394      1.00000
    374      -2.7002      1.00000
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    376      -2.6582      1.00000
    377      -2.6187      1.00000
    378      -2.5357      1.00000
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    381       0.1054      1.00000
    382       0.1252      1.00000
    383       0.1355      1.00000
    384       0.1485      1.00000
    385       0.1673      1.00000
    386       0.3776      1.00000
    387       3.3875      0.00000
    388       4.0425      0.00000
    389       4.1715      0.00000
    390       4.2135      0.00000
    391       4.4122      0.00000
    392       4.6857      0.00000
    393       4.7809      0.00000
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    395       5.0015      0.00000
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    411       6.1706      0.00000
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    414       6.3216      0.00000
    415       6.3871      0.00000
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    417       6.4836      0.00000
    418       6.4994      0.00000
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    450       7.4026      0.00000
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    452       7.4984      0.00000
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    478       8.1731      0.00000
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    519       9.4371      0.00000
    520       9.4799      0.00000
 Fermi energy:         0.6527597382

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1230      1.00000
      2    -140.1133      1.00000
      3    -139.7649      1.00000
      4    -139.7344      1.00000
      5    -137.9155      1.00000
      6    -137.9145      1.00000
      7    -137.6417      1.00000
      8    -137.6290      1.00000
      9    -113.2112      1.00000
     10    -106.8189      1.00000
     11    -106.7844      1.00000
     12    -106.6728      1.00000
     13    -106.6671      1.00000
     14    -106.5281      1.00000
     15    -106.5159      1.00000
     16    -106.4924      1.00000
     17    -106.4910      1.00000
     18    -106.2284      1.00000
     19    -106.2102      1.00000
     20    -106.1615      1.00000
     21    -106.1330      1.00000
     22    -105.6238      1.00000
     23    -105.5752      1.00000
     24     -94.3728      1.00000
     25     -94.3634      1.00000
     26     -94.3569      1.00000
     27     -94.3456      1.00000
     28     -94.2916      1.00000
     29     -94.2812      1.00000
     30     -94.0081      1.00000
     31     -93.9930      1.00000
     32     -93.9767      1.00000
     33     -93.9659      1.00000
     34     -93.9448      1.00000
     35     -93.9145      1.00000
     36     -92.1610      1.00000
     37     -92.1590      1.00000
     38     -92.1209      1.00000
     39     -92.1203      1.00000
     40     -92.1109      1.00000
     41     -92.1059      1.00000
     42     -91.9005      1.00000
     43     -91.8868      1.00000
     44     -91.8387      1.00000
     45     -91.8297      1.00000
     46     -91.8268      1.00000
     47     -91.8173      1.00000
     48     -69.1324      1.00000
     49     -69.1178      1.00000
     50     -69.1119      1.00000
     51     -66.5587      1.00000
     52     -66.5466      1.00000
     53     -66.5375      1.00000
     54     -66.5232      1.00000
     55     -66.5113      1.00000
     56     -66.5049      1.00000
     57     -66.4149      1.00000
     58     -66.4080      1.00000
     59     -66.4049      1.00000
     60     -66.4009      1.00000
     61     -66.3856      1.00000
     62     -66.3792      1.00000
     63     -66.2825      1.00000
     64     -66.2710      1.00000
     65     -66.2684      1.00000
     66     -66.2475      1.00000
     67     -66.2472      1.00000
     68     -66.2431      1.00000
     69     -66.2340      1.00000
     70     -66.2216      1.00000
     71     -66.2176      1.00000
     72     -66.2146      1.00000
     73     -66.1892      1.00000
     74     -66.1857      1.00000
     75     -65.9849      1.00000
     76     -65.9655      1.00000
     77     -65.9619      1.00000
     78     -65.9495      1.00000
     79     -65.9208      1.00000
     80     -65.9172      1.00000
     81     -65.9047      1.00000
     82     -65.8958      1.00000
     83     -65.8876      1.00000
     84     -65.8671      1.00000
     85     -65.8575      1.00000
     86     -65.8296      1.00000
     87     -65.3946      1.00000
     88     -65.3541      1.00000
     89     -65.3432      1.00000
     90     -65.3080      1.00000
     91     -65.3057      1.00000
     92     -65.2604      1.00000
     93     -25.6489      1.00000
     94     -25.3382      1.00000
     95     -24.9487      1.00000
     96     -24.9336      1.00000
     97     -24.9079      1.00000
     98     -24.8453      1.00000
     99     -24.6815      1.00000
    100     -24.6436      1.00000
    101     -24.5333      1.00000
    102     -24.5054      1.00000
    103     -24.2920      1.00000
    104     -24.2821      1.00000
    105     -24.1745      1.00000
    106     -24.1540      1.00000
    107     -23.8911      1.00000
    108     -23.3163      1.00000
    109     -23.2848      1.00000
    110     -23.1384      1.00000
    111     -23.1160      1.00000
    112     -22.9246      1.00000
    113     -22.8437      1.00000
    114     -22.8192      1.00000
    115     -22.6459      1.00000
    116     -22.6375      1.00000
    117     -22.5742      1.00000
    118     -22.5480      1.00000
    119     -22.4812      1.00000
    120     -22.4509      1.00000
    121     -22.3466      1.00000
    122     -22.3004      1.00000
    123     -22.2218      1.00000
    124     -22.2044      1.00000
    125     -22.1948      1.00000
    126     -22.1719      1.00000
    127     -22.1311      1.00000
    128     -22.1191      1.00000
    129     -22.1072      1.00000
    130     -22.0291      1.00000
    131     -21.9982      1.00000
    132     -21.9827      1.00000
    133     -21.9635      1.00000
    134     -21.9553      1.00000
    135     -21.9474      1.00000
    136     -21.9389      1.00000
    137     -21.9347      1.00000
    138     -21.9107      1.00000
    139     -21.9015      1.00000
    140     -21.8799      1.00000
    141     -21.8457      1.00000
    142     -21.8371      1.00000
    143     -21.8027      1.00000
    144     -21.7942      1.00000
    145     -21.7738      1.00000
    146     -21.7582      1.00000
    147     -21.7223      1.00000
    148     -21.7176      1.00000
    149     -21.6982      1.00000
    150     -21.6725      1.00000
    151     -21.6379      1.00000
    152     -21.6262      1.00000
    153     -20.8110      1.00000
    154     -20.7835      1.00000
    155     -20.5585      1.00000
    156     -20.4494      1.00000
    157     -20.1049      1.00000
    158     -20.0824      1.00000
    159     -20.0736      1.00000
    160     -20.0504      1.00000
    161     -19.8153      1.00000
    162     -19.7746      1.00000
    163     -19.7181      1.00000
    164     -19.5651      1.00000
    165     -14.0703      1.00000
    166     -13.2750      1.00000
    167     -13.2314      1.00000
    168     -13.1524      1.00000
    169     -12.9798      1.00000
    170     -12.5643      1.00000
    171     -12.1629      1.00000
    172     -12.1013      1.00000
    173     -12.0593      1.00000
    174     -12.0326      1.00000
    175     -11.7637      1.00000
    176     -11.7455      1.00000
    177     -11.7300      1.00000
    178     -11.4697      1.00000
    179     -11.3522      1.00000
    180     -10.7933      1.00000
    181     -10.7593      1.00000
    182     -10.7243      1.00000
    183     -10.6430      1.00000
    184     -10.4256      1.00000
    185     -10.2501      1.00000
    186     -10.2414      1.00000
    187     -10.1345      1.00000
    188     -10.1109      1.00000
    189     -10.0019      1.00000
    190      -9.9643      1.00000
    191      -9.8829      1.00000
    192      -9.8497      1.00000
    193      -9.7275      1.00000
    194      -9.7054      1.00000
    195      -9.6364      1.00000
    196      -9.5330      1.00000
    197      -9.4805      1.00000
    198      -9.4515      1.00000
    199      -9.3436      1.00000
    200      -9.3117      1.00000
    201      -9.2616      1.00000
    202      -9.2370      1.00000
    203      -9.1200      1.00000
    204      -9.0994      1.00000
    205      -9.0408      1.00000
    206      -8.9951      1.00000
    207      -8.9385      1.00000
    208      -8.8706      1.00000
    209      -8.8641      1.00000
    210      -8.8367      1.00000
    211      -8.7868      1.00000
    212      -8.7838      1.00000
    213      -8.7800      1.00000
    214      -8.7394      1.00000
    215      -8.6801      1.00000
    216      -8.6002      1.00000
    217      -8.5565      1.00000
    218      -8.5028      1.00000
    219      -8.4783      1.00000
    220      -8.4235      1.00000
    221      -8.3903      1.00000
    222      -8.3854      1.00000
    223      -8.2305      1.00000
    224      -8.1914      1.00000
    225      -7.9218      1.00000
    226      -7.6422      1.00000
    227      -7.6193      1.00000
    228      -7.4366      1.00000
    229      -7.4153      1.00000
    230      -7.3593      1.00000
    231      -7.3228      1.00000
    232      -7.1609      1.00000
    233      -7.1203      1.00000
    234      -7.0701      1.00000
    235      -7.0382      1.00000
    236      -7.0014      1.00000
    237      -6.9856      1.00000
    238      -6.8255      1.00000
    239      -6.7875      1.00000
    240      -6.7597      1.00000
    241      -6.7241      1.00000
    242      -6.6736      1.00000
    243      -6.6269      1.00000
    244      -6.5983      1.00000
    245      -6.5728      1.00000
    246      -6.5617      1.00000
    247      -6.5122      1.00000
    248      -6.5059      1.00000
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    250      -6.4679      1.00000
    251      -6.4492      1.00000
    252      -6.4401      1.00000
    253      -6.3917      1.00000
    254      -6.3746      1.00000
    255      -6.3615      1.00000
    256      -6.3436      1.00000
    257      -6.3268      1.00000
    258      -6.2879      1.00000
    259      -6.2672      1.00000
    260      -6.2351      1.00000
    261      -6.2263      1.00000
    262      -6.1462      1.00000
    263      -6.1384      1.00000
    264      -6.0740      1.00000
    265      -6.0550      1.00000
    266      -5.9353      1.00000
    267      -5.8586      1.00000
    268      -5.8411      1.00000
    269      -5.8368      1.00000
    270      -5.8260      1.00000
    271      -5.8090      1.00000
    272      -5.7931      1.00000
    273      -5.7777      1.00000
    274      -5.7487      1.00000
    275      -5.7050      1.00000
    276      -5.6795      1.00000
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    278      -5.5439      1.00000
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    280      -5.4673      1.00000
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    282      -5.4290      1.00000
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    290      -5.2626      1.00000
    291      -5.2446      1.00000
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    295      -5.1131      1.00000
    296      -5.1091      1.00000
    297      -5.0957      1.00000
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    300      -5.0645      1.00000
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    426       6.8161      0.00000
    427       6.8460      0.00000
    428       6.8575      0.00000
    429       6.8887      0.00000
    430       6.8941      0.00000
    431       6.9502      0.00000
    432       6.9586      0.00000
    433       6.9797      0.00000
    434       6.9987      0.00000
    435       7.0207      0.00000
    436       7.0489      0.00000
    437       7.0573      0.00000
    438       7.0922      0.00000
    439       7.1284      0.00000
    440       7.1528      0.00000
    441       7.1651      0.00000
    442       7.1962      0.00000
    443       7.2178      0.00000
    444       7.2495      0.00000
    445       7.2815      0.00000
    446       7.3396      0.00000
    447       7.3447      0.00000
    448       7.3708      0.00000
    449       7.3876      0.00000
    450       7.4310      0.00000
    451       7.4664      0.00000
    452       7.5023      0.00000
    453       7.5266      0.00000
    454       7.5489      0.00000
    455       7.5953      0.00000
    456       7.6216      0.00000
    457       7.6340      0.00000
    458       7.6821      0.00000
    459       7.6928      0.00000
    460       7.7187      0.00000
    461       7.7285      0.00000
    462       7.7629      0.00000
    463       7.7752      0.00000
    464       7.7896      0.00000
    465       7.8166      0.00000
    466       7.8629      0.00000
    467       7.8947      0.00000
    468       7.9025      0.00000
    469       7.9246      0.00000
    470       7.9839      0.00000
    471       8.0074      0.00000
    472       8.0197      0.00000
    473       8.0871      0.00000
    474       8.0956      0.00000
    475       8.1497      0.00000
    476       8.1536      0.00000
    477       8.1728      0.00000
    478       8.1822      0.00000
    479       8.2233      0.00000
    480       8.2573      0.00000
    481       8.2745      0.00000
    482       8.2963      0.00000
    483       8.3290      0.00000
    484       8.3657      0.00000
    485       8.4092      0.00000
    486       8.4410      0.00000
    487       8.4479      0.00000
    488       8.4634      0.00000
    489       8.5196      0.00000
    490       8.5674      0.00000
    491       8.5998      0.00000
    492       8.6333      0.00000
    493       8.6510      0.00000
    494       8.7253      0.00000
    495       8.7567      0.00000
    496       8.7712      0.00000
    497       8.7883      0.00000
    498       8.8134      0.00000
    499       8.8507      0.00000
    500       8.8688      0.00000
    501       8.8957      0.00000
    502       8.9393      0.00000
    503       8.9592      0.00000
    504       8.9747      0.00000
    505       9.0024      0.00000
    506       9.0490      0.00000
    507       9.0576      0.00000
    508       9.1177      0.00000
    509       9.1425      0.00000
    510       9.1535      0.00000
    511       9.2141      0.00000
    512       9.2644      0.00000
    513       9.2918      0.00000
    514       9.2976      0.00000
    515       9.3085      0.00000
    516       9.3345      0.00000
    517       9.3879      0.00000
    518       9.4029      0.00000
    519       9.4522      0.00000
    520       9.4894      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
-80.078  15.875 -16.217  -0.018   0.040   0.020  -0.016   0.036
 15.875   3.732  -6.569   0.004  -0.008  -0.003   0.004  -0.007
-16.217  -6.569  15.455  -0.007   0.012   0.004  -0.002   0.005
 -0.018   0.004  -0.007 -72.680  -0.014   0.012 -63.378  -0.012
  0.040  -0.008   0.012  -0.014 -72.653  -0.003  -0.012 -63.356
  0.020  -0.003   0.004   0.012  -0.003 -72.686   0.010  -0.003
 -0.016   0.004  -0.002 -63.378  -0.012   0.010 -55.321  -0.010
  0.036  -0.007   0.005  -0.012 -63.356  -0.003  -0.010 -55.303
  0.017  -0.002   0.004   0.010  -0.003 -63.383   0.008  -0.002
 -0.019  -0.001   0.018   8.976  -0.007   0.007   5.348  -0.005
  0.031  -0.000  -0.016  -0.007   8.997   0.000  -0.005   5.364
  0.008  -0.003   0.007   0.007   0.000   8.976   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.017   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.031  -0.013
  0.019  -0.005   0.017   0.011   0.039  -0.008   0.010   0.033
 -0.003  -0.000   0.001   0.000   0.015   0.035   0.000   0.013
 -0.003   0.000  -0.001   0.017  -0.000   0.015   0.015  -0.000
 -0.012   0.003  -0.002  -0.010  -0.001   0.012  -0.009  -0.001
  0.011  -0.004   0.009  -0.025   0.016  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.007  -0.034   0.007  -0.007  -0.030
  0.003  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.007   0.006   0.003   0.028  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.014   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.004   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.001  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.878 -16.254  -0.014   0.035   0.019  -0.012   0.030
 15.878   3.762  -6.472   0.003  -0.005  -0.002   0.002  -0.004
-16.254  -6.472  15.972   0.002  -0.002   0.003   0.001   0.000
 -0.014   0.003   0.002 -72.718  -0.002   0.003 -63.417  -0.003
  0.035  -0.005  -0.002  -0.002 -72.725  -0.004  -0.003 -63.419
  0.019  -0.002   0.003   0.003  -0.004 -72.719   0.003  -0.004
 -0.012   0.002   0.001 -63.417  -0.003   0.003 -55.353  -0.003
  0.030  -0.004   0.000  -0.003 -63.419  -0.004  -0.003 -55.352
  0.016  -0.001   0.003   0.003  -0.004 -63.418   0.003  -0.003
 -0.009   0.000  -0.005   8.894   0.014  -0.006   5.292   0.015
  0.016  -0.003   0.016   0.014   8.853  -0.001   0.015   5.249
  0.006  -0.004   0.009  -0.006  -0.001   8.900  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.017   0.012  -0.001
 -0.002  -0.007   0.009   0.035  -0.012  -0.001   0.032  -0.010
 -0.003   0.013  -0.017   0.011   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.000  -0.001   0.016   0.033  -0.001   0.014
 -0.001  -0.002   0.002   0.014  -0.001   0.013   0.013  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.011  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.010   0.001  -0.020   0.009
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.006  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.010   0.000  -0.009  -0.009   0.000
 -0.008  -0.004   0.003   0.003  -0.001  -0.001   0.001  -0.000
  0.020   0.010  -0.007   0.002  -0.003  -0.001  -0.001  -0.003
 -0.038  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.001   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.002   0.001   0.002   0.001   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.005
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
  0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.003  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.013   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.011   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000  -0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.014  -0.001   0.067  -0.080   0.005  -0.071   0.085  -0.005   0.002  -0.002   0.000  -0.014   0.037  -0.053   0.003
  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
 -0.000   0.067  -0.000   1.982  -0.022  -0.003  -0.005   0.024   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.080   0.000  -0.022   2.038   0.010   0.024  -0.065  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.005   0.000  -0.003   0.010   1.976   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.018  -0.005   0.001   0.017
  0.000  -0.071   0.000  -0.005   0.024   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.018  -0.046  -0.027   0.005
 -0.001   0.085  -0.000   0.024  -0.065  -0.011  -0.025   0.099   0.012   0.001  -0.003  -0.000   0.006  -0.033   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.020   0.005  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.018  -0.018   0.006   0.020   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.037   0.000   0.042   0.030  -0.005  -0.046  -0.033   0.005   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.053  -0.000   0.024  -0.015   0.001  -0.027   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.010  -0.000  -0.012  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   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  -0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
  0.000   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   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.080  -0.119  -0.011  -0.087   0.130   0.012   0.002  -0.004  -0.000   0.021  -0.036   0.068   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.080  -0.000   0.004  -0.009  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.017  -0.004  -0.004
  0.000  -0.119   0.000  -0.009   0.011   0.001   0.010  -0.019  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.037   0.001
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.087   0.000  -0.007   0.010   0.002   0.011  -0.013  -0.001  -0.000   0.000   0.000   0.003   0.019   0.004   0.004
 -0.000   0.130  -0.000   0.010  -0.019  -0.001  -0.013   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.001
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.036   0.000  -0.017   0.021  -0.005   0.019  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.068  -0.000  -0.004  -0.037   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.001  -0.024   0.004  -0.001   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.006   0.000  -0.020  -0.003  -0.005   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012  -0.000
  0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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      0.0050: real time      0.0050
    FORNL :  cpu time      0.2646: real time      0.2652
    STRESS:  cpu time      2.9499: real time      2.9583
    FORCOR:  cpu time      0.4493: real time      0.4505
    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   965.88821   965.88821   965.88821
  Ewald   -1919.72177  -256.77929 -2020.24971   654.53264  -280.09840   116.37253
  Hartree 21345.23270 22846.81405 21099.17404   590.18302  -266.07491    38.23587
  E(xc)   -4581.77107 -4581.91225 -4581.14399     0.31204    -0.14896     0.25858
  Local  -34784.25768-37949.80490-34434.06328 -1246.48237   549.87601  -151.10702
  n-local   423.09974   427.53386   414.47560    -3.21682     9.64923     2.59232
  augment  3760.02146  3760.11281  3760.63492     0.63863    -0.36351     0.34869
  Kinetic 14794.16464 14790.76136 14798.18223     3.85957   -12.47250    -6.53093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.65623     2.61385     2.89803    -0.17328     0.36696     0.17005
  in kB       1.79577     1.76712     1.95924    -0.11715     0.24809     0.11496
  external pressure =        1.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.88
      direct lattice vectors                 reciprocal lattice vectors
    13.701939091  0.078870734  0.025094471     0.072741754  0.041916878 -0.000362537
    -6.788781544 11.781476732  0.040963734    -0.000486196  0.084600322 -0.000424871
     0.030480177  0.073660939 14.632475002    -0.000123390 -0.000308726  0.068342950

  length of vectors
    13.702189066 13.597515466 14.632692153     0.083955458  0.084602786  0.068343758


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.678E+03 0.351E+03 -.906E+03   0.679E+03 -.354E+03 0.910E+03   -.451E+00 0.270E+01 -.423E+01
   -.749E+02 0.127E+03 -.284E+03   0.781E+02 -.121E+03 0.286E+03   -.321E+01 -.568E+01 -.148E+01
   -.283E+03 0.207E+03 -.880E+02   0.288E+03 -.199E+03 0.904E+02   -.546E+01 -.807E+01 -.239E+01
   0.245E+03 -.114E+03 0.156E+03   -.251E+03 0.106E+03 -.158E+03   0.521E+01 0.818E+01 0.198E+01
   0.202E+03 -.179E+03 0.240E+03   -.206E+03 0.173E+03 -.241E+03   0.325E+01 0.599E+01 0.168E+01
   0.238E+03 -.154E+03 0.229E+03   -.241E+03 0.147E+03 -.227E+03   0.290E+01 0.751E+01 -.182E+01
   0.312E+03 -.971E+02 0.304E+03   -.314E+03 0.917E+02 -.301E+03   0.293E+01 0.543E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.325E+03   -.295E+01 -.571E+01 0.228E+01
   -.311E+03 0.149E+03 -.168E+03   0.314E+03 -.141E+03 0.167E+03   -.300E+01 -.744E+01 0.160E+01
   -.178E+03 -.101E+03 0.736E+02   0.178E+03 0.995E+02 -.728E+02   0.291E+00 0.161E+01 -.816E+00
   0.287E+03 -.442E+02 0.112E+03   -.287E+03 0.437E+02 -.112E+03   -.187E+00 0.453E+00 -.619E+00
   -.555E+02 0.162E+03 0.980E+02   0.517E+02 -.165E+03 -.101E+03   0.379E+01 0.285E+01 0.318E+01
   -.284E+03 0.433E+02 -.150E+03   0.284E+03 -.428E+02 0.149E+03   0.260E+00 -.400E+00 0.813E+00
   0.678E+02 -.196E+03 -.147E+03   -.639E+02 0.199E+03 0.151E+03   -.390E+01 -.278E+01 -.343E+01
   0.193E+03 0.134E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.767E+00 -.145E+01 0.104E+01
   -.515E+02 0.270E+03 0.180E+03   0.458E+02 -.268E+03 -.184E+03   0.573E+01 -.212E+01 0.325E+01
   -.141E+03 -.314E+03 0.291E+03   0.144E+03 0.310E+03 -.283E+03   -.388E+01 0.383E+01 -.771E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.154E+03 -.277E+03   -.249E+01 0.936E+00 -.758E+01
   0.119E+02 0.362E+03 0.268E+03   -.134E+02 -.353E+03 -.269E+03   0.153E+01 -.809E+01 0.101E+01
   -.203E+02 -.333E+03 -.257E+03   0.216E+02 0.324E+03 0.258E+03   -.135E+01 0.826E+01 -.130E+01
   0.213E+03 0.147E+03 -.288E+03   -.216E+03 -.147E+03 0.281E+03   0.251E+01 -.605E+00 0.747E+01
   0.454E+01 -.324E+03 -.105E+03   0.143E+01 0.322E+03 0.108E+03   -.598E+01 0.249E+01 -.296E+01
   0.337E+03 0.211E+03 0.835E+01   -.341E+03 -.207E+03 -.159E+02   0.376E+01 -.372E+01 0.764E+01
   -.156E+02 -.104E+03 -.813E+02   0.158E+02 0.104E+03 0.816E+02   -.172E+00 -.569E+00 -.315E+00
   -.193E+02 -.109E+03 -.133E+03   0.195E+02 0.107E+03 0.138E+03   -.167E+00 0.151E+01 -.463E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.346E+02 0.111E+03   0.355E+01 0.355E+00 0.257E+01
   0.133E+03 0.713E+02 -.267E+02   -.136E+03 -.699E+02 0.226E+02   0.240E+01 -.151E+01 0.427E+01
   0.110E+03 -.867E+01 -.599E+02   -.108E+03 0.106E+02 0.572E+02   -.179E+01 -.207E+01 0.292E+01
   -.183E+02 -.191E+03 -.220E+02   0.196E+02 0.190E+03 0.263E+02   -.134E+01 0.319E+00 -.448E+01
   -.976E+02 0.742E+02 -.830E+02   0.969E+02 -.739E+02 0.826E+02   0.669E+00 -.358E+00 0.441E+00
   0.883E+02 0.119E+03 0.128E+03   -.898E+02 -.119E+03 -.132E+03   0.152E+01 -.833E+00 0.442E+01
   -.139E+03 -.216E+02 0.747E+02   0.141E+03 0.200E+02 -.709E+02   -.242E+01 0.171E+01 -.401E+01
   0.990E+01 0.134E+03 0.131E+03   -.101E+02 -.133E+03 -.135E+03   0.233E+00 -.158E+01 0.462E+01
   0.125E+02 0.992E+02 0.623E+02   -.126E+02 -.998E+02 -.627E+02   0.819E-01 0.594E+00 0.387E+00
   -.150E+03 -.428E+02 0.110E+03   0.154E+03 0.433E+02 -.107E+03   -.357E+01 -.501E+00 -.266E+01
   0.958E+02 -.681E+02 0.651E+02   -.951E+02 0.678E+02 -.649E+02   -.734E+00 0.326E+00 -.226E+00
   -.873E+02 0.147E+02 0.335E+02   0.855E+02 -.164E+02 -.307E+02   0.181E+01 0.189E+01 -.299E+01
   -.161E+03 0.190E+02 -.228E+03   0.164E+03 -.437E+02 0.244E+03   -.308E+01 0.247E+02 -.157E+02
   -.138E+03 0.137E+02 -.306E+03   0.139E+03 -.423E+02 0.322E+03   -.894E+00 0.286E+02 -.163E+02
   0.202E+03 -.143E+03 -.353E+03   -.194E+03 0.155E+03 0.379E+03   -.788E+01 -.119E+02 -.258E+02
   -.248E+03 -.243E+02 0.244E+03   0.269E+03 0.255E+02 -.251E+03   -.213E+02 -.122E+01 0.703E+01
   0.221E+03 -.588E+02 0.277E+03   -.225E+03 0.870E+02 -.289E+03   0.473E+01 -.282E+02 0.118E+02
   0.130E+03 -.994E+02 -.212E+03   -.120E+03 0.116E+03 0.232E+03   -.102E+02 -.165E+02 -.208E+02
   -.783E+02 -.139E+03 0.113E+03   0.106E+03 0.129E+03 -.113E+03   -.278E+02 0.960E+01 0.665E+00
   0.480E+02 -.201E+03 -.267E+03   -.274E+02 0.217E+03 0.289E+03   -.206E+02 -.155E+02 -.220E+02
   0.162E+03 -.117E+02 0.212E+03   -.165E+03 0.361E+02 -.228E+03   0.272E+01 -.245E+02 0.160E+02
   0.128E+03 -.514E+01 0.308E+03   -.129E+03 0.338E+02 -.325E+03   0.839E+00 -.288E+02 0.167E+02
   -.149E+03 -.408E+02 -.478E+02   0.154E+03 0.125E+02 0.593E+02   -.521E+01 0.283E+02 -.115E+02
   -.206E+03 0.275E+02 0.159E+03   0.225E+03 -.248E+02 -.157E+03   -.194E+02 -.270E+01 -.217E+01
   0.226E+03 -.356E+02 -.175E+03   -.246E+03 0.330E+02 0.175E+03   0.199E+02 0.269E+01 0.139E+00
   -.161E+03 0.160E+03 0.266E+03   0.150E+03 -.175E+03 -.286E+03   0.105E+02 0.156E+02 0.202E+02
   0.196E+03 0.744E+01 -.185E+03   -.217E+03 -.864E+01 0.191E+03   0.211E+02 0.122E+01 -.629E+01
   -.272E+02 0.207E+03 0.249E+03   0.632E+01 -.223E+03 -.270E+03   0.209E+02 0.160E+02 0.217E+02
   0.832E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.947E+01 0.598E+00
   -.189E+03 0.128E+03 0.336E+03   0.182E+03 -.140E+03 -.361E+03   0.717E+01 0.121E+02 0.254E+02
   -.189E+03 -.293E+03 0.903E+02   0.182E+03 0.324E+03 -.834E+02   0.720E+01 -.308E+02 -.688E+01
   -.170E+03 -.282E+03 0.189E+02   0.162E+03 0.316E+03 -.135E+02   0.764E+01 -.334E+02 -.547E+01
   0.399E+03 -.623E+02 -.372E+02   -.427E+03 0.487E+02 0.511E+02   0.277E+02 0.136E+02 -.140E+02
   -.224E+03 0.301E+03 -.140E+03   0.236E+03 -.313E+03 0.152E+03   -.120E+02 0.119E+02 -.120E+02
   -.974E+02 -.379E+03 0.184E+03   0.825E+02 0.408E+03 -.184E+03   0.149E+02 -.293E+02 -.117E+00
   0.387E+03 -.159E+03 0.224E+02   -.414E+03 0.160E+03 -.569E+01   0.269E+02 -.552E+00 -.168E+02
   -.174E+03 0.182E+03 -.207E+03   0.182E+03 -.191E+03 0.219E+03   -.810E+01 0.906E+01 -.119E+02
   0.400E+03 -.210E+03 0.535E+02   -.431E+03 0.207E+03 -.428E+02   0.310E+02 0.241E+01 -.107E+02
   -.587E+02 0.276E+03 0.414E+02   0.788E+02 -.279E+03 -.265E+02   -.201E+02 0.277E+01 -.149E+02
   0.201E+03 -.314E+03 0.159E+03   -.213E+03 0.326E+03 -.171E+03   0.122E+02 -.120E+02 0.111E+02
   -.338E+03 0.219E+03 -.103E+03   0.369E+03 -.217E+03 0.909E+02   -.312E+02 -.183E+01 0.117E+02
   0.177E+03 -.212E+03 0.178E+03   -.184E+03 0.220E+03 -.190E+03   0.716E+01 -.807E+01 0.126E+02
   0.562E+02 -.270E+03 -.519E+02   -.767E+02 0.273E+03 0.372E+02   0.206E+02 -.373E+01 0.148E+02
   -.409E+03 0.577E+02 0.220E+02   0.437E+03 -.439E+02 -.359E+02   -.278E+02 -.137E+02 0.139E+02
   -.392E+03 0.224E+03 0.196E+02   0.419E+03 -.224E+03 -.363E+02   -.267E+02 0.118E+00 0.167E+02
   0.255E+03 0.332E+03 -.269E+02   -.241E+03 -.361E+03 0.263E+02   -.138E+02 0.300E+02 0.567E+00
   0.168E+03 0.290E+03 -.116E+03   -.161E+03 -.321E+03 0.111E+03   -.770E+01 0.314E+02 0.571E+01
   0.164E+03 0.317E+03 -.441E+02   -.156E+03 -.350E+03 0.392E+02   -.810E+01 0.330E+02 0.491E+01
   0.680E+02 -.142E+03 -.331E+03   -.461E+02 0.149E+03 0.356E+03   -.219E+02 -.613E+01 -.241E+02
   0.397E+02 -.221E+03 -.362E+03   -.163E+02 0.233E+03 0.382E+03   -.235E+02 -.121E+02 -.203E+02
   0.836E+02 0.101E+03 -.332E+03   -.944E+02 -.800E+02 0.350E+03   0.108E+02 -.213E+02 -.177E+02
   -.137E+02 0.250E+03 0.357E+03   -.101E+02 -.264E+03 -.382E+03   0.237E+02 0.142E+02 0.246E+02
   -.108E+03 -.137E+03 0.274E+03   0.123E+03 0.115E+03 -.287E+03   -.151E+02 0.217E+02 0.133E+02
   0.150E+03 0.200E+03 -.139E+03   -.167E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.109E+02
   -.707E+02 0.126E+03 0.307E+03   0.494E+02 -.133E+03 -.331E+03   0.213E+02 0.649E+01 0.245E+02
   0.141E+03 0.122E+03 -.210E+03   -.161E+03 -.107E+03 0.221E+03   0.200E+02 -.149E+02 -.108E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.869E+02 -.180E+03   -.198E+02 0.152E+02 0.952E+01
   -.109E+03 -.114E+03 0.321E+03   0.121E+03 0.934E+02 -.338E+03   -.118E+02 0.208E+02 0.171E+02
   0.865E+01 -.317E+03 -.267E+03   0.151E+02 0.331E+03 0.291E+03   -.237E+02 -.139E+02 -.242E+02
   -.511E+02 0.245E+03 0.359E+03   0.277E+02 -.256E+03 -.380E+03   0.234E+02 0.119E+02 0.208E+02
   0.227E+03 -.796E+02 0.407E+03   -.239E+03 0.771E+02 -.429E+03   0.122E+02 0.248E+01 0.223E+02
   -.146E+03 0.319E+02 -.437E+03   0.156E+03 -.301E+02 0.457E+03   -.102E+02 -.181E+01 -.193E+02
   0.192E+03 -.734E+02 0.414E+03   -.201E+03 0.708E+02 -.435E+03   0.934E+01 0.250E+01 0.208E+02
   0.188E+03 -.201E+02 0.283E+03   -.184E+03 0.406E+02 -.305E+03   -.341E+01 -.205E+02 0.227E+02
   -.187E+03 0.243E+02 -.302E+03   0.184E+03 -.443E+02 0.325E+03   0.365E+01 0.201E+02 -.232E+02
   -.255E+03 0.104E+03 -.383E+03   0.267E+03 -.102E+03 0.406E+03   -.119E+02 -.231E+01 -.231E+02
   0.132E+03 -.238E+03 -.957E+02   -.136E+03 0.250E+03 0.753E+02   0.398E+01 -.125E+02 0.204E+02
   0.135E+03 -.256E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.637E+01 -.156E+02 0.744E+01
   0.147E+03 0.277E+03 -.726E+02   -.147E+03 -.294E+03 0.468E+02   0.414E+00 0.168E+02 0.258E+02
   -.463E+03 -.628E+02 0.530E+02   0.487E+03 0.572E+02 -.601E+02   -.241E+02 0.567E+01 0.714E+01
   0.167E+03 0.388E+03 0.349E+02   -.170E+03 -.416E+03 -.582E+02   0.368E+01 0.277E+02 0.233E+02
   0.102E+03 0.277E+03 -.351E+02   -.102E+03 -.300E+03 0.120E+02   -.195E+00 0.233E+02 0.231E+02
   -.381E+03 0.859E+02 -.105E+03   0.406E+03 -.946E+02 0.862E+02   -.256E+02 0.868E+01 0.183E+02
   -.440E+03 0.640E+02 0.122E+03   0.458E+03 -.695E+02 -.129E+03   -.180E+02 0.550E+01 0.705E+01
   0.941E+02 -.328E+03 -.140E+03   -.944E+02 0.345E+03 0.132E+03   0.339E+00 -.164E+02 0.833E+01
   0.413E+03 -.588E+02 -.111E+03   -.430E+03 0.634E+02 0.118E+03   0.180E+02 -.465E+01 -.726E+01
   0.235E+02 0.302E+03 0.173E+03   -.240E+02 -.320E+03 -.165E+03   0.541E+00 0.180E+02 -.825E+01
   0.539E+03 -.848E+02 -.971E+01   -.563E+03 0.926E+02 0.163E+02   0.243E+02 -.785E+01 -.656E+01
   0.374E+03 -.643E+02 0.765E+02   -.399E+03 0.716E+02 -.583E+02   0.251E+02 -.736E+01 -.183E+02
   -.129E+03 0.232E+03 0.720E+02   0.132E+03 -.244E+03 -.515E+02   -.312E+01 0.120E+02 -.205E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.626E+01 0.150E+02 -.770E+01
   -.186E+03 -.339E+03 -.175E+01   0.192E+03 0.365E+03 0.254E+02   -.534E+01 -.263E+02 -.237E+02
   -.848E+02 -.296E+03 -.447E+01   0.845E+02 0.320E+03 0.269E+02   0.384E+00 -.248E+02 -.225E+02
   -.151E+03 -.296E+03 0.884E+02   0.151E+03 0.313E+03 -.626E+02   0.951E-01 -.172E+02 -.258E+02
 -----------------------------------------------------------------------------------------------
   0.198E+01 -.505E+01 0.278E+01   0.227E-12 -.796E-12 -.398E-12   -.237E+01 0.534E+01 -.293E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04204      4.56469      9.33771         0.007208     -0.012350     -0.014954
      1.56024      5.22077     11.32847        -0.008609      0.033820      0.071287
      8.39631      1.30495      6.43308        -0.012854     -0.017893     -0.011361
     -1.48884     10.64344      8.26500         0.012575      0.023143      0.010138
      5.38905      6.68551      3.31647        -0.018190     -0.038085     -0.045848
     -2.99874      7.98501      8.15619        -0.003693      0.021313      0.005604
      3.75811      4.07160      3.37812         0.057169      0.055581     -0.030873
      3.18104      7.85753     11.27961        -0.058952     -0.033201     -0.010663
      9.92527      3.93935      6.55243        -0.012165     -0.000306     -0.006570
     -3.63456     11.82634     13.14387         0.035575     -0.013178     -0.013057
     -1.51119      2.74774     13.05217        -0.011447      0.009607     -0.047361
      5.38217      9.16800     13.18146         0.004651      0.001418      0.020677
      8.45500      9.18472      1.64570         0.025545      0.008292      0.050028
      1.57135      2.75708      1.45656         0.002816     -0.007409     -0.013306
     10.57995      0.09893      1.55158        -0.001019     -0.044405      0.029419
     -1.50602      5.25350      8.19892        -0.003862     -0.021109     -0.008986
      3.14593      7.83931      8.25220        -0.009703      0.023880      0.003906
      9.97016      3.90786      3.40332         0.009676      0.003093      0.001094
      5.28144      1.31948      3.43903         0.018953      0.021857      0.023743
      1.66229     10.60960     11.25570        -0.009319     -0.006306     -0.005797
     -3.01657      8.01818     11.30776        -0.028451      0.017247     -0.014615
      8.43191      6.68092      6.49883         0.001194      0.026317      0.023714
      3.73603      4.08544      6.38377         0.032720      0.003809      0.064476
     -1.48959      2.67831      1.61895         0.008650      0.006639      0.003603
     -1.41756     10.70991     11.39306         0.039308      0.043372      0.023015
     -1.45527      5.28340     11.40198        -0.001264     -0.038833     -0.003032
      5.33965      1.29519      6.48425         0.021759     -0.033485      0.013240
      5.40189      9.14438      1.67222         0.015427     -0.003580      0.013407
      5.37955      6.74878      6.44323        -0.005911     -0.014778     -0.026453
     -3.68319     11.77021      1.55854        -0.030290     -0.047071      0.000108
      1.52425      5.15933      8.21504         0.002430      0.010820     -0.020332
      1.57358     10.62998      8.18628        -0.002847      0.032188      0.008888
      8.35860      1.23413      3.29861        -0.004280     -0.003998     -0.013671
      8.44372      9.24116     13.07676        -0.002119     -0.000981      0.007722
      8.41218      6.65304      3.29959         0.032646      0.016997     -0.029554
     10.63211      0.15532     13.12080        -0.037386     -0.002565     -0.037159
      1.53906      2.78224     12.99436        -0.017015      0.016010     -0.019490
     11.73041      1.33297      1.95719        -0.009048     -0.051672      0.020202
     -1.87647      9.30998     11.72578        -0.020876     -0.069756      0.018475
      0.03939      5.46186     11.86915         0.010003      0.013722      0.026583
     -1.80754      6.92544      7.98806         0.035117     -0.010969     -0.007839
      1.93197      6.60352      7.97321         0.014534      0.066419     -0.007994
      6.82911      1.57768      6.84488        -0.032569      0.012738      0.020843
      4.93316     10.86968     13.17209         0.060551     -0.044914      0.010781
      6.80469      9.48540      2.15579         0.039885      0.010041      0.023405
     -4.77239     10.58300     12.73049         0.011837      0.057132     -0.023363
      8.82101      2.63229      2.96112         0.010680      0.044518     -0.016022
      4.98076      5.29738      6.70486        -0.043431     -0.114219      0.021204
      4.93884      2.97831      3.48784         0.022023     -0.020165      0.008203
      1.99384      8.94734     11.24300        -0.017310      0.005308     -0.005975
      0.07617     10.37563      7.84728        -0.009210     -0.012430     -0.027581
      8.73728      5.00830      6.69467        -0.028937      0.006788      0.003074
      0.13304      2.43214     12.52701        -0.039637     -0.013763     -0.021655
      2.01342      1.05330      1.46316        -0.044227      0.044577     -0.006472
      6.92457      6.45677      2.81501        -0.018916     -0.014966     -0.027784
     11.34160      3.78134      2.34598        -0.035570      0.041597      0.027143
     -2.27811     11.76474     12.05516        -0.032996      0.032930      0.017443
     -2.06392      4.16800     12.23323        -0.013097     -0.033732      0.037880
     11.14319      4.20189      7.53211         0.031773      0.003124      0.028202
      4.35732      7.71619      7.00232        -0.063795      0.075606      0.014508
      4.84028      0.26982      7.52908        -0.012334      0.042388     -0.009314
      4.29324      8.18137     12.36326         0.041318      0.011932      0.040010
      4.82265      8.03075      2.59329        -0.031401      0.017465      0.006346
      4.23148      0.37330      2.45801         0.023562      0.008160      0.017132
     -4.22991      7.72879      7.18891        -0.030807     -0.002684     -0.027157
      2.12323      3.87247     12.05149         0.035117     -0.035551      0.001017
      2.67648      3.72131      2.27534        -0.022304     -0.008554     -0.012558
      2.70547     11.57266     12.22652        -0.006344     -0.003805     -0.007038
      9.01840      7.76955      2.46754         0.005799      0.029431     -0.031490
      2.06498     11.67179      7.15549         0.015177     -0.016466     -0.012908
      2.52642      4.18085      7.63153         0.063769     -0.065678     -0.024282
     -4.37664      8.12950     12.37772         0.042178     -0.049340     -0.031089
      9.22860      0.17694      2.64967         0.027657     -0.036551     -0.018025
     -0.05247      2.82822      2.08478         0.050165      0.001324      0.022955
      0.02613     10.93124     11.77356         0.010476      0.004581      0.007305
     -2.15680      6.57144     11.73462        -0.014283      0.046213      0.025316
      0.14677      4.88845      7.68126        -0.087493     -0.013095     -0.014996
      2.33939      9.37108      7.93936         0.041549     -0.072508     -0.022735
      4.54215      2.54479      6.66945        -0.033529      0.052959      0.017360
      7.01567      9.08706     12.58615        -0.052183     -0.005928     -0.026578
      4.48215     10.32336      1.85721        -0.054605      0.064541      0.006365
      2.45466      1.59555     12.84713         0.036030     -0.026890     -0.012126
      9.13404      5.37157      2.98277         0.016687     -0.051283     -0.013983
      6.75488      7.02478      6.97971         0.109814      0.031257      0.024071
      6.91836      1.01067      2.90545        -0.038458     -0.008157     -0.014779
     -2.37985      9.47693      7.73517        -0.040676     -0.055066     -0.030386
      2.48662      6.42739     11.71394         0.034467      0.046635      0.009151
      4.47590      5.47802      2.90383        -0.042204     -0.063894     -0.010249
     11.22124      1.47015     12.62898         0.034058      0.066030     -0.020294
     -4.28008     10.46486      2.07126        -0.012693     -0.034368      0.016660
      9.29014      2.45942      6.98317         0.036653      0.045893      0.028232
     -1.58380      2.92613      0.11650        -0.005361      0.003237     -0.034978
     -1.55475     10.94770      9.84982        -0.005908      0.010616     -0.019096
     -1.45681      4.92555      9.94379         0.005924     -0.011149     -0.062029
      3.80737      7.69128      9.80670         0.025610     -0.009789     -0.021489
      5.25206      0.68342      5.10717        -0.005245     -0.028503     -0.046693
      5.40712      8.62484      0.25331        -0.001874     -0.035650     -0.071720
     -3.10901     11.56526      0.14976         0.029496     -0.009781     -0.045254
     10.40133      3.77423      5.02878         0.011642     -0.010112     -0.019950
      5.38546      7.00258      4.90141        -0.003730      0.016541      0.043263
     -3.46267      8.12841      9.68490        -0.007757      0.009400      0.025729
      1.52023      4.87678      9.75131        -0.006740     -0.029703     -0.044657
      3.10364      4.29566      4.82835        -0.035372      0.022436      0.007292
     10.07098      0.33097     14.53907        -0.026333      0.019507      0.045894
      8.51617      9.00841     14.58227         0.002407     -0.005290      0.022471
      8.47762      1.00941      4.84563         0.004986     -0.010869      0.010203
      1.70630     11.20553      9.57325         0.002081      0.030761      0.047864
      1.53139      3.33551     14.40168         0.006564      0.033690      0.074395
      8.39411      7.02098      4.75485        -0.011259      0.021887      0.072581
 -----------------------------------------------------------------------------------
    total drift:                               -0.392155      0.283334     -0.146169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.63718239 eV

  energy  without entropy=    -1008.63718239  energy(sigma->0) =    -1008.63718239
 
 d Force =-0.2005137E-03[-0.321E-02, 0.281E-02]  d Energy =-0.2379595E-02 0.218E-02
 d Force =-0.1428339E+02[-0.143E+02,-0.143E+02]  d Ewald  =-0.1254116E+02-0.174E+01


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


    POTLOK:  cpu time      2.2978: real time      2.3035


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


 stress matrix after NEB project (eV)
      2.65623     -0.16967      0.17005
     -0.17328      2.61385      0.36464
      0.16991      0.36696      2.89803
  FORCES: max atom, RMS     0.124023    0.053196
  FORCE total and by dimension    0.555378    0.114219
  Stress total and by dimension    4.761365    2.898031


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


    WAVPRE:  cpu time      0.0235: real time      0.0237
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0034: real time      0.0034

 real space projection operators:
  total allocation   :      45393.18 KBytes
  max/ min on nodes  :       1596.12        994.55

    ORTHCH:  cpu time      0.1845: real time      0.1850
    POTLOK:  cpu time      2.3543: real time      2.3600
    EDDIAG:  cpu time      0.4979: real time      0.4991
     LOOP+:  cpu time    809.3925: real time    811.5439


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




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


    TRIAL :  cpu time      2.9590: real time      2.9660
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9661: real time      2.9731

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2960768E-02  (-0.5707830E-01)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3809184 magnetization      -0.0671326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65271.81783521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37386657
  PAW double counting   =     84589.50498645   -92023.72896477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.77363536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64013441 eV

  energy without entropy =    -1008.64013441  energy(sigma->0) =    -1008.64013441


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




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


    TRIAL :  cpu time      3.0823: real time      3.0896
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0831: real time      3.0927

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.1277209E-02  (-0.1277209E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3809184 magnetization      -0.0671326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65271.81783521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37386657
  PAW double counting   =     84589.50498645   -92023.72896477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.77491257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64141161 eV

  energy without entropy =    -1008.64141161  energy(sigma->0) =    -1008.64141161


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




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


    TRIAL :  cpu time      3.5624: real time      3.5708
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5633: real time      3.5721

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1448406E-03  (-0.1448411E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3809184 magnetization      -0.0671326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65271.81783521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37386657
  PAW double counting   =     84589.50498645   -92023.72896477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.77505741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64155645 eV

  energy without entropy =    -1008.64155645  energy(sigma->0) =    -1008.64155645


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




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


    TRIAL :  cpu time      2.3926: real time      2.3983
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3937: real time      2.3996

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.1198653E-04  (-0.1198488E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.3809184 magnetization      -0.0671326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65271.81783521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37386657
  PAW double counting   =     84589.50498645   -92023.72896477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.77506939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64156844 eV

  energy without entropy =    -1008.64156844  energy(sigma->0) =    -1008.64156844


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




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


    TRIAL :  cpu time      2.1103: real time      2.1153
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      2.2631: real time      2.2688

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2418528E-05  (-0.2419602E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3481093 magnetization      -0.0672806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65271.81783521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37386657
  PAW double counting   =     84589.50498645   -92023.72896477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.77507181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64157086 eV

  energy without entropy =    -1008.64157086  energy(sigma->0) =    -1008.64157086


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




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


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.7695: real time      1.7737
    TRIAL :  cpu time      1.8368: real time      1.8414
    CORREC:  cpu time      3.1136: real time      3.1212
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.3364: real time      7.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4665766E-02  (-0.7096849E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3417068 magnetization      -0.0674491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65293.77011404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.66942001
  PAW double counting   =     84537.06827070   -91969.44395622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21834.96197344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63690509 eV

  energy without entropy =    -1008.63690509  energy(sigma->0) =    -1008.63690509


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




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


    POTLOK:  cpu time      0.4673: real time      0.4684
    SETDIJ:  cpu time      1.8325: real time      1.8368
    TRIAL :  cpu time      1.8602: real time      1.8648
    CORREC:  cpu time      3.2432: real time      3.2528
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5562: real time      7.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7380633E-03  (-0.1039880E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3423195 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65292.09945421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.59287018
  PAW double counting   =     84536.29866325   -91968.09003604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21837.14113423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63764316 eV

  energy without entropy =    -1008.63764316  energy(sigma->0) =    -1008.63764316


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




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


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.8442: real time      1.8493
    TRIAL :  cpu time      1.8342: real time      1.8396
    CORREC:  cpu time      3.2747: real time      3.2841
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.5770: real time      7.5990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076866E-02  (-0.1221381E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3359876 magnetization      -0.0673168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65286.95230998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.24184328
  PAW double counting   =     84546.74435866   -91979.28420046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21841.18985944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63872002 eV

  energy without entropy =    -1008.63872002  energy(sigma->0) =    -1008.63872002


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




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


    POTLOK:  cpu time      0.4908: real time      0.4923
    SETDIJ:  cpu time      1.8705: real time      1.8756
    TRIAL :  cpu time      1.9053: real time      1.9109
    CORREC:  cpu time      3.2108: real time      3.2198
    CHARGE:  cpu time      0.1522: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6304: real time      7.6526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7704069E-04  (-0.1418421E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3237612 magnetization      -0.0673723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65286.48591945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.20197443
  PAW double counting   =     84548.91209009   -91981.41916337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21841.64922666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63879706 eV

  energy without entropy =    -1008.63879706  energy(sigma->0) =    -1008.63879706


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




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


    POTLOK:  cpu time      0.4650: real time      0.4664
    SETDIJ:  cpu time      1.8515: real time      1.8564
    TRIAL :  cpu time      1.8351: real time      1.8408
    CORREC:  cpu time      3.1727: real time      3.1816
    CHARGE:  cpu time      0.1518: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4771: real time      7.4989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9897798E-04  (-0.8239471E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3232152 magnetization      -0.0673930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65285.36131528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.13010518
  PAW double counting   =     84551.12887611   -91983.28716400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.05084595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63889604 eV

  energy without entropy =    -1008.63889604  energy(sigma->0) =    -1008.63889604


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




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


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8435: real time      1.8486
    TRIAL :  cpu time      1.8426: real time      1.8483
    CORREC:  cpu time      3.2095: real time      3.2185
    CHARGE:  cpu time      0.1515: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5142: real time      7.5360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8940918E-04  (-0.1339084E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3273462 magnetization      -0.0675042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65284.88449932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.09102177
  PAW double counting   =     84552.91830064   -91985.24957657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.31567988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63898545 eV

  energy without entropy =    -1008.63898545  energy(sigma->0) =    -1008.63898545


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




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


    POTLOK:  cpu time      0.4640: real time      0.4654
    SETDIJ:  cpu time      1.8779: real time      1.8831
    TRIAL :  cpu time      1.8344: real time      1.8396
    CORREC:  cpu time      3.2726: real time      3.2821
    CHARGE:  cpu time      0.1807: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      7.6308: real time      7.6527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799973E-03  (-0.1200646E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3298942 magnetization      -0.0675015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.22107032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.97600503
  PAW double counting   =     84556.42630323   -91989.21400293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.40784836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63916545 eV

  energy without entropy =    -1008.63916545  energy(sigma->0) =    -1008.63916545


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




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


    POTLOK:  cpu time      0.4821: real time      0.4834
    SETDIJ:  cpu time      1.8517: real time      1.8568
    TRIAL :  cpu time      1.9341: real time      1.9397
    CORREC:  cpu time      3.2755: real time      3.2848
    CHARGE:  cpu time      0.1517: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6961: real time      7.7185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285344E-03  (-0.4869373E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3337080 magnetization      -0.0674773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.18586893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.97645965
  PAW double counting   =     84556.07893210   -91988.87758031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.43268440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63929398 eV

  energy without entropy =    -1008.63929398  energy(sigma->0) =    -1008.63929398


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8635: real time      1.8687
    TRIAL :  cpu time      1.8384: real time      1.8438
    CORREC:  cpu time      3.1663: real time      3.1752
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.4899: real time      7.5113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5411930E-04  (-0.5457806E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3415898 magnetization      -0.0674559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.29142730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.98305522
  PAW double counting   =     84555.82542290   -91988.69815694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.25968989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63934810 eV

  energy without entropy =    -1008.63934810  energy(sigma->0) =    -1008.63934810


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




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


    POTLOK:  cpu time      0.4667: real time      0.4683
    SETDIJ:  cpu time      1.8925: real time      1.8976
    TRIAL :  cpu time      1.8629: real time      1.8686
    CORREC:  cpu time      3.2494: real time      3.2587
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6245: real time      7.6465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5449486E-04  (-0.2841865E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3454734 magnetization      -0.0674376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.54210245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99891487
  PAW double counting   =     84555.29962669   -91988.28778325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.90950636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63940260 eV

  energy without entropy =    -1008.63940260  energy(sigma->0) =    -1008.63940260


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




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


    POTLOK:  cpu time      0.4661: real time      0.4673
    SETDIJ:  cpu time      1.8760: real time      1.8810
    TRIAL :  cpu time      1.9628: real time      1.9686
    CORREC:  cpu time      3.2542: real time      3.2635
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.7338: real time      7.7562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2604460E-04  (-0.1258799E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3460845 magnetization      -0.0674203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.66461391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.00818196
  PAW double counting   =     84554.94368259   -91987.94230807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.78581912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63942864 eV

  energy without entropy =    -1008.63942864  energy(sigma->0) =    -1008.63942864


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




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


    POTLOK:  cpu time      0.4803: real time      0.4817
    SETDIJ:  cpu time      1.9703: real time      1.9757
    TRIAL :  cpu time      1.9052: real time      1.9108
    CORREC:  cpu time      3.2369: real time      3.2460
    EDDIAG:  cpu time      0.5102: real time      0.5119
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.2545: real time      8.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5175694E-05  (-0.7470712E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3459198 magnetization      -0.0674099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.31362578
  Ewald energy   TEWEN  =     -4202.78901947
  -Hartree energ DENC   =    -65283.75636915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.01404754
  PAW double counting   =     84554.92521888   -91987.90522975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.71854925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63943382 eV

  energy without entropy =    -1008.63943382  energy(sigma->0) =    -1008.63943382


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


  average scaling for gradient   0.4925


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9066       2 -53.8009       3 -54.1865       4 -54.1761       5 -53.8303
       6 -51.7158       7 -51.9842       8 -51.9887       9 -51.7036      10-105.9640
      11-105.8476      12-105.4075      13-105.8558      14-105.3893      15-105.9972
      16-104.7554      17-105.6715      18-105.3434      19-105.6968      20-105.6745
      21-105.3142      22-104.8053      23-105.7045      24 -84.8726      25 -85.4618
      26 -85.1704      27 -86.0590      28 -85.3985      29 -85.2953      30 -85.0083
      31 -85.2341      32 -86.0577      33 -85.4948      34 -84.8662      35 -85.1983
      36 -85.0027      37 -85.3806      38-125.2809      39-125.4687      40-126.1860
      41-123.5425      42-125.4161      43-126.8264      44-125.2228      45-125.5437
      46-125.2712      47-125.4875      48-125.5541      49-124.0140      50-123.9915
      51-126.8278      52-123.5415      53-125.5277      54-125.2271      55-126.2190
      56-125.0352      57-125.5231      58-125.3251      59-123.4646      60-125.3969
      61-126.7483      62-123.8626      63-126.2528      64-125.3536      65-123.4896
      66-126.2154      67-123.8822      68-125.3299      69-125.3423      70-126.7490
      71-125.4181      72-125.0282      73-125.5702      74-125.0337      75-125.4928
      76-125.2971      77-125.0444      78-125.9506      79-125.9547      80-125.0383
      81-125.6325      82-125.6287      83-125.3250      84-125.1016      85-125.5155
      86-125.0854      87-125.0604      88-125.0634      89-125.2366      90-125.2460
      91-125.0826      92-125.2769      93-126.5763      94-125.1453      95-123.8931
      96-125.9020      97-125.4116      98-125.2917      99-123.6831     100-126.3283
     101-123.6754     102-126.2890     103-123.8951     104-125.3072     105-125.2792
     106-126.5997     107-125.9129     108-125.4078     109-125.1655
 
 
 
 E-fermi :   0.6368     XC(G=0):  -6.5082     alpha+bet : -5.9305

 Fermi energy:         0.6368078626

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1332      1.00000
      2    -140.1236      1.00000
      3    -139.7760      1.00000
      4    -139.7458      1.00000
      5    -137.9238      1.00000
      6    -137.9202      1.00000
      7    -137.6495      1.00000
      8    -137.6368      1.00000
      9    -113.1445      1.00000
     10    -106.8226      1.00000
     11    -106.7888      1.00000
     12    -106.6793      1.00000
     13    -106.6712      1.00000
     14    -106.5297      1.00000
     15    -106.5211      1.00000
     16    -106.4988      1.00000
     17    -106.4955      1.00000
     18    -106.2314      1.00000
     19    -106.2133      1.00000
     20    -106.1669      1.00000
     21    -106.1377      1.00000
     22    -105.6281      1.00000
     23    -105.5793      1.00000
     24     -94.3832      1.00000
     25     -94.3740      1.00000
     26     -94.3673      1.00000
     27     -94.3561      1.00000
     28     -94.3019      1.00000
     29     -94.2917      1.00000
     30     -94.0194      1.00000
     31     -94.0042      1.00000
     32     -93.9874      1.00000
     33     -93.9765      1.00000
     34     -93.9562      1.00000
     35     -93.9251      1.00000
     36     -92.1692      1.00000
     37     -92.1648      1.00000
     38     -92.1288      1.00000
     39     -92.1262      1.00000
     40     -92.1191      1.00000
     41     -92.1117      1.00000
     42     -91.9086      1.00000
     43     -91.8949      1.00000
     44     -91.8468      1.00000
     45     -91.8378      1.00000
     46     -91.8349      1.00000
     47     -91.8254      1.00000
     48     -69.0915      1.00000
     49     -69.0790      1.00000
     50     -69.0590      1.00000
     51     -66.5625      1.00000
     52     -66.5504      1.00000
     53     -66.5412      1.00000
     54     -66.5279      1.00000
     55     -66.5159      1.00000
     56     -66.5095      1.00000
     57     -66.4216      1.00000
     58     -66.4123      1.00000
     59     -66.4115      1.00000
     60     -66.4052      1.00000
     61     -66.3921      1.00000
     62     -66.3835      1.00000
     63     -66.2843      1.00000
     64     -66.2764      1.00000
     65     -66.2702      1.00000
     66     -66.2552      1.00000
     67     -66.2528      1.00000
     68     -66.2464      1.00000
     69     -66.2374      1.00000
     70     -66.2296      1.00000
     71     -66.2199      1.00000
     72     -66.2194      1.00000
     73     -66.1973      1.00000
     74     -66.1891      1.00000
     75     -65.9882      1.00000
     76     -65.9687      1.00000
     77     -65.9652      1.00000
     78     -65.9529      1.00000
     79     -65.9239      1.00000
     80     -65.9227      1.00000
     81     -65.9080      1.00000
     82     -65.9013      1.00000
     83     -65.8926      1.00000
     84     -65.8720      1.00000
     85     -65.8630      1.00000
     86     -65.8345      1.00000
     87     -65.3991      1.00000
     88     -65.3585      1.00000
     89     -65.3477      1.00000
     90     -65.3124      1.00000
     91     -65.3100      1.00000
     92     -65.2647      1.00000
     93     -25.6471      1.00000
     94     -25.3373      1.00000
     95     -24.9455      1.00000
     96     -24.9301      1.00000
     97     -24.9052      1.00000
     98     -24.8435      1.00000
     99     -24.6800      1.00000
    100     -24.6405      1.00000
    101     -24.5309      1.00000
    102     -24.5026      1.00000
    103     -24.2889      1.00000
    104     -24.2787      1.00000
    105     -24.1700      1.00000
    106     -24.1496      1.00000
    107     -23.8895      1.00000
    108     -23.3165      1.00000
    109     -23.2841      1.00000
    110     -23.1377      1.00000
    111     -23.1145      1.00000
    112     -22.9260      1.00000
    113     -22.8428      1.00000
    114     -22.8190      1.00000
    115     -22.6478      1.00000
    116     -22.6415      1.00000
    117     -22.5743      1.00000
    118     -22.5467      1.00000
    119     -22.4802      1.00000
    120     -22.4495      1.00000
    121     -22.3472      1.00000
    122     -22.3007      1.00000
    123     -22.2229      1.00000
    124     -22.2052      1.00000
    125     -22.1955      1.00000
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    520       9.4717      0.00000
 Fermi energy:         0.6368078626

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1332      1.00000
      2    -140.1236      1.00000
      3    -139.7759      1.00000
      4    -139.7450      1.00000
      5    -137.9234      1.00000
      6    -137.9202      1.00000
      7    -137.6495      1.00000
      8    -137.6369      1.00000
      9    -113.2198      1.00000
     10    -106.8226      1.00000
     11    -106.7888      1.00000
     12    -106.6793      1.00000
     13    -106.6712      1.00000
     14    -106.5297      1.00000
     15    -106.5211      1.00000
     16    -106.4988      1.00000
     17    -106.4955      1.00000
     18    -106.2314      1.00000
     19    -106.2133      1.00000
     20    -106.1669      1.00000
     21    -106.1377      1.00000
     22    -105.6281      1.00000
     23    -105.5793      1.00000
     24     -94.3832      1.00000
     25     -94.3740      1.00000
     26     -94.3673      1.00000
     27     -94.3561      1.00000
     28     -94.3019      1.00000
     29     -94.2917      1.00000
     30     -94.0195      1.00000
     31     -94.0043      1.00000
     32     -93.9876      1.00000
     33     -93.9768      1.00000
     34     -93.9561      1.00000
     35     -93.9254      1.00000
     36     -92.1692      1.00000
     37     -92.1648      1.00000
     38     -92.1291      1.00000
     39     -92.1261      1.00000
     40     -92.1190      1.00000
     41     -92.1117      1.00000
     42     -91.9086      1.00000
     43     -91.8949      1.00000
     44     -91.8468      1.00000
     45     -91.8378      1.00000
     46     -91.8349      1.00000
     47     -91.8254      1.00000
     48     -69.1407      1.00000
     49     -69.1268      1.00000
     50     -69.1205      1.00000
     51     -66.5626      1.00000
     52     -66.5504      1.00000
     53     -66.5413      1.00000
     54     -66.5279      1.00000
     55     -66.5159      1.00000
     56     -66.5095      1.00000
     57     -66.4216      1.00000
     58     -66.4123      1.00000
     59     -66.4115      1.00000
     60     -66.4052      1.00000
     61     -66.3921      1.00000
     62     -66.3835      1.00000
     63     -66.2844      1.00000
     64     -66.2764      1.00000
     65     -66.2703      1.00000
     66     -66.2552      1.00000
     67     -66.2528      1.00000
     68     -66.2464      1.00000
     69     -66.2374      1.00000
     70     -66.2296      1.00000
     71     -66.2199      1.00000
     72     -66.2194      1.00000
     73     -66.1972      1.00000
     74     -66.1890      1.00000
     75     -65.9882      1.00000
     76     -65.9687      1.00000
     77     -65.9652      1.00000
     78     -65.9528      1.00000
     79     -65.9239      1.00000
     80     -65.9227      1.00000
     81     -65.9080      1.00000
     82     -65.9013      1.00000
     83     -65.8926      1.00000
     84     -65.8720      1.00000
     85     -65.8630      1.00000
     86     -65.8345      1.00000
     87     -65.3991      1.00000
     88     -65.3585      1.00000
     89     -65.3477      1.00000
     90     -65.3124      1.00000
     91     -65.3100      1.00000
     92     -65.2647      1.00000
     93     -25.6465      1.00000
     94     -25.3364      1.00000
     95     -24.9445      1.00000
     96     -24.9290      1.00000
     97     -24.9049      1.00000
     98     -24.8433      1.00000
     99     -24.6756      1.00000
    100     -24.6374      1.00000
    101     -24.5290      1.00000
    102     -24.5005      1.00000
    103     -24.2889      1.00000
    104     -24.2787      1.00000
    105     -24.1700      1.00000
    106     -24.1496      1.00000
    107     -23.8894      1.00000
    108     -23.3151      1.00000
    109     -23.2839      1.00000
    110     -23.1354      1.00000
    111     -23.1121      1.00000
    112     -22.9241      1.00000
    113     -22.8425      1.00000
    114     -22.8185      1.00000
    115     -22.6475      1.00000
    116     -22.6371      1.00000
    117     -22.5711      1.00000
    118     -22.5431      1.00000
    119     -22.4780      1.00000
    120     -22.4470      1.00000
    121     -22.3472      1.00000
    122     -22.3007      1.00000
    123     -22.2229      1.00000
    124     -22.2050      1.00000
    125     -22.1952      1.00000
    126     -22.1741      1.00000
    127     -22.1318      1.00000
    128     -22.1182      1.00000
    129     -22.1068      1.00000
    130     -22.0294      1.00000
    131     -21.9992      1.00000
    132     -21.9838      1.00000
    133     -21.9638      1.00000
    134     -21.9560      1.00000
    135     -21.9491      1.00000
    136     -21.9382      1.00000
    137     -21.9342      1.00000
    138     -21.9113      1.00000
    139     -21.9001      1.00000
    140     -21.8799      1.00000
    141     -21.8469      1.00000
    142     -21.8363      1.00000
    143     -21.8017      1.00000
    144     -21.7935      1.00000
    145     -21.7727      1.00000
    146     -21.7580      1.00000
    147     -21.7198      1.00000
    148     -21.7172      1.00000
    149     -21.6967      1.00000
    150     -21.6713      1.00000
    151     -21.6366      1.00000
    152     -21.6248      1.00000
    153     -20.8100      1.00000
    154     -20.7845      1.00000
    155     -20.5592      1.00000
    156     -20.4504      1.00000
    157     -20.1032      1.00000
    158     -20.0801      1.00000
    159     -20.0736      1.00000
    160     -20.0517      1.00000
    161     -19.8179      1.00000
    162     -19.7762      1.00000
    163     -19.7203      1.00000
    164     -19.5666      1.00000
    165     -14.0703      1.00000
    166     -13.2729      1.00000
    167     -13.2300      1.00000
    168     -13.1504      1.00000
    169     -12.9806      1.00000
    170     -12.5653      1.00000
    171     -12.1632      1.00000
    172     -12.1025      1.00000
    173     -12.0599      1.00000
    174     -12.0315      1.00000
    175     -11.7645      1.00000
    176     -11.7467      1.00000
    177     -11.7317      1.00000
    178     -11.4709      1.00000
    179     -11.3539      1.00000
    180     -10.7927      1.00000
    181     -10.7595      1.00000
    182     -10.7259      1.00000
    183     -10.6455      1.00000
    184     -10.4265      1.00000
    185     -10.2499      1.00000
    186     -10.2410      1.00000
    187     -10.1347      1.00000
    188     -10.1106      1.00000
    189     -10.0023      1.00000
    190      -9.9640      1.00000
    191      -9.8835      1.00000
    192      -9.8492      1.00000
    193      -9.7290      1.00000
    194      -9.7064      1.00000
    195      -9.6375      1.00000
    196      -9.5337      1.00000
    197      -9.4814      1.00000
    198      -9.4533      1.00000
    199      -9.3451      1.00000
    200      -9.3130      1.00000
    201      -9.2621      1.00000
    202      -9.2369      1.00000
    203      -9.1197      1.00000
    204      -9.1001      1.00000
    205      -9.0409      1.00000
    206      -8.9957      1.00000
    207      -8.9398      1.00000
    208      -8.8708      1.00000
    209      -8.8640      1.00000
    210      -8.8367      1.00000
    211      -8.7879      1.00000
    212      -8.7839      1.00000
    213      -8.7798      1.00000
    214      -8.7399      1.00000
    215      -8.6814      1.00000
    216      -8.6018      1.00000
    217      -8.5567      1.00000
    218      -8.5031      1.00000
    219      -8.4785      1.00000
    220      -8.4238      1.00000
    221      -8.3911      1.00000
    222      -8.3867      1.00000
    223      -8.2308      1.00000
    224      -8.1918      1.00000
    225      -7.9209      1.00000
    226      -7.6436      1.00000
    227      -7.6212      1.00000
    228      -7.4369      1.00000
    229      -7.4161      1.00000
    230      -7.3614      1.00000
    231      -7.3243      1.00000
    232      -7.1606      1.00000
    233      -7.1196      1.00000
    234      -7.0696      1.00000
    235      -7.0381      1.00000
    236      -6.9999      1.00000
    237      -6.9853      1.00000
    238      -6.8249      1.00000
    239      -6.7871      1.00000
    240      -6.7586      1.00000
    241      -6.7232      1.00000
    242      -6.6736      1.00000
    243      -6.6268      1.00000
    244      -6.5969      1.00000
    245      -6.5729      1.00000
    246      -6.5620      1.00000
    247      -6.5120      1.00000
    248      -6.5061      1.00000
    249      -6.4791      1.00000
    250      -6.4680      1.00000
    251      -6.4492      1.00000
    252      -6.4396      1.00000
    253      -6.3921      1.00000
    254      -6.3743      1.00000
    255      -6.3611      1.00000
    256      -6.3434      1.00000
    257      -6.3272      1.00000
    258      -6.2881      1.00000
    259      -6.2667      1.00000
    260      -6.2346      1.00000
    261      -6.2252      1.00000
    262      -6.1466      1.00000
    263      -6.1394      1.00000
    264      -6.0728      1.00000
    265      -6.0531      1.00000
    266      -5.9357      1.00000
    267      -5.8584      1.00000
    268      -5.8417      1.00000
    269      -5.8367      1.00000
    270      -5.8262      1.00000
    271      -5.8093      1.00000
    272      -5.7934      1.00000
    273      -5.7784      1.00000
    274      -5.7494      1.00000
    275      -5.7054      1.00000
    276      -5.6790      1.00000
    277      -5.6492      1.00000
    278      -5.5425      1.00000
    279      -5.4895      1.00000
    280      -5.4664      1.00000
    281      -5.4497      1.00000
    282      -5.4299      1.00000
    283      -5.4009      1.00000
    284      -5.3558      1.00000
    285      -5.3338      1.00000
    286      -5.3239      1.00000
    287      -5.3174      1.00000
    288      -5.3057      1.00000
    289      -5.2764      1.00000
    290      -5.2624      1.00000
    291      -5.2448      1.00000
    292      -5.2213      1.00000
    293      -5.1855      1.00000
    294      -5.1568      1.00000
    295      -5.1131      1.00000
    296      -5.1096      1.00000
    297      -5.0955      1.00000
    298      -5.0899      1.00000
    299      -5.0773      1.00000
    300      -5.0646      1.00000
    301      -5.0497      1.00000
    302      -5.0299      1.00000
    303      -4.9997      1.00000
    304      -4.9866      1.00000
    305      -4.9676      1.00000
    306      -4.9270      1.00000
    307      -4.9185      1.00000
    308      -4.8424      1.00000
    309      -4.8365      1.00000
    310      -4.7691      1.00000
    311      -4.7369      1.00000
    312      -4.6934      1.00000
    313      -4.6578      1.00000
    314      -4.6472      1.00000
    315      -4.6425      1.00000
    316      -4.5984      1.00000
    317      -4.5594      1.00000
    318      -4.5038      1.00000
    319      -4.4821      1.00000
    320      -4.4746      1.00000
    321      -4.3595      1.00000
    322      -4.3557      1.00000
    323      -4.3120      1.00000
    324      -4.2650      1.00000
    325      -4.2555      1.00000
    326      -4.2392      1.00000
    327      -4.2365      1.00000
    328      -4.1996      1.00000
    329      -4.1847      1.00000
    330      -4.1810      1.00000
    331      -4.1243      1.00000
    332      -4.1015      1.00000
    333      -4.0809      1.00000
    334      -4.0522      1.00000
    335      -4.0314      1.00000
    336      -4.0226      1.00000
    337      -4.0135      1.00000
    338      -3.9768      1.00000
    339      -3.9637      1.00000
    340      -3.9499      1.00000
    341      -3.9434      1.00000
    342      -3.9130      1.00000
    343      -3.8830      1.00000
    344      -3.8500      1.00000
    345      -3.8362      1.00000
    346      -3.8196      1.00000
    347      -3.8184      1.00000
    348      -3.8006      1.00000
    349      -3.7769      1.00000
    350      -3.7658      1.00000
    351      -3.7410      1.00000
    352      -3.7101      1.00000
    353      -3.6615      1.00000
    354      -3.6318      1.00000
    355      -3.5979      1.00000
    356      -3.5895      1.00000
    357      -3.5527      1.00000
    358      -3.5094      1.00000
    359      -3.4911      1.00000
    360      -3.4532      1.00000
    361      -3.4140      1.00000
    362      -3.3814      1.00000
    363      -3.3551      1.00000
    364      -3.3419      1.00000
    365      -3.3103      1.00000
    366      -3.2857      1.00000
    367      -3.2200      1.00000
    368      -3.2076      1.00000
    369      -2.9337      1.00000
    370      -2.9134      1.00000
    371      -2.8961      1.00000
    372      -2.8582      1.00000
    373      -2.8289      1.00000
    374      -2.6998      1.00000
    375      -2.6652      1.00000
    376      -2.6605      1.00000
    377      -2.6219      1.00000
    378      -2.5377      1.00000
    379      -2.2246      1.00000
    380      -2.1462      1.00000
    381       0.2653      1.00000
    382       0.2879      1.00000
    383       0.2942      1.00000
    384       0.3009      1.00000
    385       0.3459      1.00000
    386       1.7914      0.00000
    387       3.4175      0.00000
    388       4.1075      0.00000
    389       4.1769      0.00000
    390       4.4943      0.00000
    391       4.6332      0.00000
    392       4.7489      0.00000
    393       4.8103      0.00000
    394       4.9574      0.00000
    395       5.1233      0.00000
    396       5.2243      0.00000
    397       5.2661      0.00000
    398       5.3244      0.00000
    399       5.3722      0.00000
    400       5.4816      0.00000
    401       5.5128      0.00000
    402       5.5346      0.00000
    403       5.6069      0.00000
    404       5.6141      0.00000
    405       5.6813      0.00000
    406       5.7641      0.00000
    407       5.9417      0.00000
    408       6.0235      0.00000
    409       6.1023      0.00000
    410       6.1205      0.00000
    411       6.2447      0.00000
    412       6.2992      0.00000
    413       6.3271      0.00000
    414       6.3372      0.00000
    415       6.3997      0.00000
    416       6.4502      0.00000
    417       6.4954      0.00000
    418       6.5020      0.00000
    419       6.5546      0.00000
    420       6.6089      0.00000
    421       6.6524      0.00000
    422       6.7074      0.00000
    423       6.7242      0.00000
    424       6.7528      0.00000
    425       6.7997      0.00000
    426       6.8091      0.00000
    427       6.8384      0.00000
    428       6.8485      0.00000
    429       6.8823      0.00000
    430       6.8868      0.00000
    431       6.9426      0.00000
    432       6.9517      0.00000
    433       6.9719      0.00000
    434       6.9916      0.00000
    435       7.0127      0.00000
    436       7.0423      0.00000
    437       7.0502      0.00000
    438       7.0843      0.00000
    439       7.1212      0.00000
    440       7.1470      0.00000
    441       7.1573      0.00000
    442       7.1893      0.00000
    443       7.2102      0.00000
    444       7.2425      0.00000
    445       7.2757      0.00000
    446       7.3331      0.00000
    447       7.3377      0.00000
    448       7.3643      0.00000
    449       7.3813      0.00000
    450       7.4237      0.00000
    451       7.4594      0.00000
    452       7.4957      0.00000
    453       7.5196      0.00000
    454       7.5419      0.00000
    455       7.5870      0.00000
    456       7.6143      0.00000
    457       7.6275      0.00000
    458       7.6762      0.00000
    459       7.6869      0.00000
    460       7.7105      0.00000
    461       7.7195      0.00000
    462       7.7566      0.00000
    463       7.7672      0.00000
    464       7.7841      0.00000
    465       7.8106      0.00000
    466       7.8569      0.00000
    467       7.8866      0.00000
    468       7.8949      0.00000
    469       7.9189      0.00000
    470       7.9780      0.00000
    471       8.0016      0.00000
    472       8.0127      0.00000
    473       8.0811      0.00000
    474       8.0882      0.00000
    475       8.1424      0.00000
    476       8.1477      0.00000
    477       8.1659      0.00000
    478       8.1765      0.00000
    479       8.2169      0.00000
    480       8.2500      0.00000
    481       8.2682      0.00000
    482       8.2895      0.00000
    483       8.3225      0.00000
    484       8.3577      0.00000
    485       8.3996      0.00000
    486       8.4334      0.00000
    487       8.4401      0.00000
    488       8.4553      0.00000
    489       8.5111      0.00000
    490       8.5595      0.00000
    491       8.5923      0.00000
    492       8.6255      0.00000
    493       8.6424      0.00000
    494       8.7169      0.00000
    495       8.7474      0.00000
    496       8.7625      0.00000
    497       8.7812      0.00000
    498       8.8058      0.00000
    499       8.8428      0.00000
    500       8.8605      0.00000
    501       8.8883      0.00000
    502       8.9323      0.00000
    503       8.9522      0.00000
    504       8.9680      0.00000
    505       8.9944      0.00000
    506       9.0416      0.00000
    507       9.0490      0.00000
    508       9.1111      0.00000
    509       9.1357      0.00000
    510       9.1459      0.00000
    511       9.2063      0.00000
    512       9.2563      0.00000
    513       9.2859      0.00000
    514       9.2904      0.00000
    515       9.3004      0.00000
    516       9.3271      0.00000
    517       9.3803      0.00000
    518       9.3960      0.00000
    519       9.4456      0.00000
    520       9.4806      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
-80.078  15.877 -16.218  -0.017   0.040   0.019  -0.016   0.036
 15.877   3.732  -6.569   0.004  -0.008  -0.003   0.004  -0.007
-16.218  -6.569  15.455  -0.007   0.011   0.004  -0.002   0.005
 -0.017   0.004  -0.007 -72.686  -0.013   0.012 -63.383  -0.011
  0.040  -0.008   0.011  -0.013 -72.659  -0.003  -0.011 -63.361
  0.019  -0.003   0.004   0.012  -0.003 -72.691   0.010  -0.003
 -0.016   0.004  -0.002 -63.383  -0.011   0.010 -55.325  -0.010
  0.036  -0.007   0.005  -0.011 -63.361  -0.003  -0.010 -55.307
  0.017  -0.002   0.003   0.010  -0.003 -63.388   0.008  -0.002
 -0.018  -0.002   0.018   8.973  -0.007   0.007   5.345  -0.005
  0.031  -0.000  -0.016  -0.007   8.994   0.000  -0.005   5.361
  0.008  -0.003   0.007   0.007   0.000   8.972   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.030  -0.012
  0.019  -0.005   0.017   0.010   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.034   0.000   0.013
 -0.003  -0.000  -0.001   0.017  -0.000   0.014   0.014  -0.000
 -0.011   0.003  -0.002  -0.010  -0.001   0.012  -0.008  -0.001
  0.010  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.007  -0.030
  0.003  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.007   0.006   0.003   0.028  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.013   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001   0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.025  15.879 -16.256  -0.014   0.035   0.018  -0.012   0.030
 15.879   3.762  -6.472   0.002  -0.005  -0.002   0.002  -0.004
-16.256  -6.472  15.972   0.003  -0.002   0.003   0.002   0.000
 -0.014   0.002   0.003 -72.724  -0.002   0.003 -63.422  -0.003
  0.035  -0.005  -0.002  -0.002 -72.730  -0.004  -0.003 -63.424
  0.018  -0.002   0.003   0.003  -0.004 -72.725   0.003  -0.004
 -0.012   0.002   0.002 -63.422  -0.003   0.003 -55.357  -0.004
  0.030  -0.004   0.000  -0.003 -63.424  -0.004  -0.004 -55.356
  0.016  -0.001   0.003   0.003  -0.004 -63.423   0.003  -0.003
 -0.008   0.000  -0.005   8.890   0.013  -0.006   5.288   0.014
  0.016  -0.003   0.016   0.013   8.849  -0.002   0.014   5.246
  0.006  -0.004   0.009  -0.006  -0.002   8.895  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.008   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.011   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.015   0.032  -0.001   0.014
 -0.001  -0.001   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.010   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.006  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.010   0.000  -0.009  -0.009   0.000
 -0.007  -0.004   0.003   0.003  -0.000  -0.000   0.001  -0.000
  0.019   0.010  -0.007   0.002  -0.003  -0.000  -0.001  -0.003
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.001   0.002   0.001   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.003  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   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   1.013  -0.001   0.068  -0.079   0.004  -0.073   0.084  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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   0.068  -0.000   1.982  -0.022  -0.003  -0.005   0.024   0.003   0.001  -0.001  -0.000   0.017   0.042   0.023  -0.004
  0.001  -0.079   0.000  -0.022   2.037   0.010   0.024  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.031  -0.015   0.032
  0.000   0.004   0.000  -0.003   0.010   1.976   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.017  -0.005   0.001   0.017
  0.001  -0.073   0.000  -0.005   0.024   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.018  -0.046  -0.025   0.005
 -0.001   0.084  -0.000   0.024  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.033   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.019   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.017  -0.018   0.006   0.019   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036   0.000   0.042   0.031  -0.005  -0.046  -0.033   0.006   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.023  -0.015   0.001  -0.025   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.012  -0.010   0.015   0.013   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.003  -0.002  -0.000   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.081  -0.118  -0.011  -0.088   0.129   0.012   0.002  -0.004  -0.000   0.020  -0.035   0.067   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.081  -0.000   0.004  -0.009  -0.002  -0.007   0.011   0.002  -0.000  -0.000  -0.000  -0.003  -0.016  -0.004  -0.004
  0.000  -0.118   0.000  -0.009   0.011   0.001   0.011  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.037   0.002
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.088   0.000  -0.007   0.011   0.002   0.011  -0.013  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.129  -0.000   0.011  -0.018  -0.001  -0.013   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.020  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.035   0.000  -0.016   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.067  -0.000  -0.004  -0.037   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.002  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.005   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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      0.2623: real time      0.2629
    STRESS:  cpu time      2.7698: real time      2.7776
    FORCOR:  cpu time      0.4309: real time      0.4320
    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   965.31363   965.31363   965.31363
  Ewald   -1924.73414  -253.64022 -2024.75127   653.29598  -281.59439   118.47490
  Hartree 21339.98248 22848.16884 21095.67912   588.78320  -267.41556    40.38660
  E(xc)   -4581.56233 -4581.70392 -4580.93672     0.31237    -0.15376     0.25634
  Local  -34772.13225-37952.33459-34424.31083 -1243.82809   552.74563  -155.39369
  n-local   421.89553   426.34372   413.21318    -3.18181     9.63706     2.59495
  augment  3758.70366  3758.77194  3759.33897     0.64836    -0.38404     0.35317
  Kinetic 14793.90129 14790.42968 14797.90303     3.87529   -12.63182    -6.57425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.36787     1.34908     1.44910    -0.09470     0.20312     0.09802
  in kB       0.92421     0.91151     0.97909    -0.06398     0.13724     0.06623
  external pressure =        0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.29
      direct lattice vectors                 reciprocal lattice vectors
    13.704494351  0.078776165  0.025278769     0.072728529  0.041909824 -0.000364348
    -6.790129706 11.783660577  0.041161008    -0.000485425  0.084585046 -0.000426692
     0.030674477  0.074006886 14.635812223    -0.000124251 -0.000310269  0.068327385

  length of vectors
    13.704744074 13.600081332 14.636031476     0.083940485  0.084587515  0.068328202


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.677E+03 0.350E+03 -.906E+03   0.678E+03 -.352E+03 0.910E+03   -.443E+00 0.271E+01 -.420E+01
   -.750E+02 0.126E+03 -.284E+03   0.782E+02 -.121E+03 0.285E+03   -.319E+01 -.566E+01 -.149E+01
   -.283E+03 0.207E+03 -.879E+02   0.288E+03 -.199E+03 0.903E+02   -.546E+01 -.807E+01 -.238E+01
   0.245E+03 -.114E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.520E+01 0.817E+01 0.197E+01
   0.202E+03 -.179E+03 0.239E+03   -.206E+03 0.173E+03 -.241E+03   0.322E+01 0.598E+01 0.168E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.147E+03 -.227E+03   0.289E+01 0.750E+01 -.182E+01
   0.312E+03 -.967E+02 0.303E+03   -.314E+03 0.914E+02 -.301E+03   0.294E+01 0.542E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.325E+03   -.295E+01 -.570E+01 0.228E+01
   -.311E+03 0.149E+03 -.168E+03   0.314E+03 -.141E+03 0.167E+03   -.298E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.733E+02   0.178E+03 0.994E+02 -.725E+02   0.274E+00 0.161E+01 -.812E+00
   0.287E+03 -.440E+02 0.112E+03   -.287E+03 0.436E+02 -.111E+03   -.168E+00 0.452E+00 -.583E+00
   -.555E+02 0.162E+03 0.980E+02   0.517E+02 -.165E+03 -.101E+03   0.380E+01 0.286E+01 0.318E+01
   -.284E+03 0.432E+02 -.150E+03   0.284E+03 -.428E+02 0.149E+03   0.232E+00 -.412E+00 0.775E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.280E+01 -.343E+01
   0.193E+03 0.134E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.777E+00 -.142E+01 0.102E+01
   -.516E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.211E+01 0.328E+01
   -.141E+03 -.313E+03 0.291E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.380E+01 -.772E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.931E+00 -.759E+01
   0.121E+02 0.362E+03 0.268E+03   -.136E+02 -.353E+03 -.269E+03   0.153E+01 -.812E+01 0.100E+01
   -.204E+02 -.332E+03 -.257E+03   0.217E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.129E+01
   0.213E+03 0.147E+03 -.288E+03   -.216E+03 -.147E+03 0.280E+03   0.254E+01 -.612E+00 0.748E+01
   0.467E+01 -.324E+03 -.104E+03   0.131E+01 0.321E+03 0.107E+03   -.598E+01 0.247E+01 -.300E+01
   0.338E+03 0.210E+03 0.874E+01   -.341E+03 -.206E+03 -.163E+02   0.375E+01 -.372E+01 0.762E+01
   -.156E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.183E+00 -.568E+00 -.311E+00
   -.192E+02 -.108E+03 -.133E+03   0.194E+02 0.107E+03 0.138E+03   -.184E+00 0.149E+01 -.464E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.347E+02 0.110E+03   0.355E+01 0.360E+00 0.256E+01
   0.133E+03 0.713E+02 -.264E+02   -.135E+03 -.699E+02 0.223E+02   0.239E+01 -.149E+01 0.424E+01
   0.110E+03 -.868E+01 -.598E+02   -.108E+03 0.106E+02 0.571E+02   -.179E+01 -.206E+01 0.291E+01
   -.182E+02 -.190E+03 -.224E+02   0.195E+02 0.190E+03 0.266E+02   -.134E+01 0.314E+00 -.443E+01
   -.975E+02 0.741E+02 -.829E+02   0.968E+02 -.738E+02 0.825E+02   0.669E+00 -.353E+00 0.434E+00
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 -----------------------------------------------------------------------------------------------
   0.199E+01 -.489E+01 0.284E+01   0.102E-11 0.341E-12 -.270E-12   -.239E+01 0.518E+01 -.302E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04381      4.56254      9.33988        -0.001431      0.039834     -0.008387
      1.56062      5.22224     11.33177        -0.008090      0.015780      0.034531
      8.39797      1.30535      6.43470        -0.010419     -0.013347     -0.008796
     -1.48922     10.64563      8.26712         0.013697      0.013438      0.007112
      5.38990      6.68655      3.31715        -0.004669     -0.019883     -0.024205
     -2.99938      7.98653      8.15831         0.002381      0.016481      0.001260
      3.75902      4.07262      3.37881         0.032764      0.032965     -0.015033
      3.18149      7.85919     11.28242        -0.032602     -0.024691     -0.008674
      9.92727      3.94035      6.55405        -0.012095     -0.004145     -0.002231
     -3.63476     11.82875     13.14703         0.014132     -0.007774     -0.005421
     -1.51145      2.74859     13.05484        -0.004443      0.005243     -0.024164
      5.38322      9.16988     13.18483         0.003221      0.001610      0.010513
      8.45681      9.18653      1.64678         0.010626      0.003429      0.024726
      1.57176      2.75777      1.45693        -0.000562     -0.006931     -0.008228
     10.58190      0.09853      1.55228         0.001414     -0.021140      0.014979
     -1.50638      5.25454      8.20068        -0.000095     -0.009037     -0.003165
      3.14654      7.84127      8.25456        -0.003306      0.006270      0.000284
      9.97223      3.90862      3.40452         0.003331      0.001270     -0.002091
      5.28257      1.32000      3.44017         0.010263      0.012651      0.012115
      1.66258     10.61166     11.25850        -0.003001     -0.004517     -0.003868
     -3.01741      8.02002     11.31023        -0.012867      0.008833     -0.005461
      8.43385      6.68223      6.50093        -0.004626      0.014559      0.010955
      3.73690      4.08615      6.38534         0.016852      0.008208      0.039217
     -1.48984      2.67909      1.61928         0.001743     -0.001714      0.002536
     -1.41763     10.71228     11.39615         0.021876      0.023429      0.009386
     -1.45581      5.28434     11.40440         0.005100     -0.019514      0.001293
      5.34072      1.29558      6.48565         0.012871     -0.020185      0.010969
      5.40306      9.14637      1.67270         0.004542     -0.009072      0.012652
      5.38063      6.74987      6.44517        -0.005166     -0.008335     -0.019417
     -3.68411     11.77226      1.55907        -0.016083     -0.026452      0.001342
      1.52462      5.16045      8.21646         0.001031      0.006200     -0.002871
      1.57407     10.63211      8.18876        -0.002953      0.017475     -0.001044
      8.36019      1.23441      3.29924        -0.004657     -0.006234     -0.005383
      8.44537      9.24300     13.08020        -0.001626      0.000236      0.005201
      8.41430      6.65442      3.30066         0.010920      0.008134     -0.018740
     10.63391      0.15549     13.12368        -0.019730     -0.004801     -0.018016
      1.53920      2.78285     12.99755        -0.006054      0.010853     -0.015015
     11.73267      1.33299      1.95777        -0.005223     -0.027577      0.011963
     -1.87679      9.31169     11.72869        -0.011945     -0.039530      0.010515
      0.03933      5.46330     11.87233         0.008559      0.006312      0.011524
     -1.80770      6.92683      7.98989         0.019980     -0.005983     -0.002420
      1.93225      6.60543      7.97523         0.012392      0.033783     -0.002003
      6.83023      1.57820      6.84695        -0.018207      0.004094      0.006209
      4.93423     10.87174     13.17513         0.035958     -0.025191      0.009723
      6.80617      9.48724      2.15672         0.020488      0.003914      0.011577
     -4.77322     10.58555     12.73365         0.006535      0.030513     -0.013722
      8.82267      2.63306      2.96196         0.005949      0.022985     -0.008977
      4.98155      5.29756      6.70598        -0.026424     -0.055613      0.019837
      4.93980      2.97880      3.48849         0.013774     -0.011634      0.008169
      1.99430      8.94936     11.24608        -0.009081      0.000494     -0.007597
      0.07627     10.37767      7.84906        -0.004811     -0.007204     -0.013066
      8.73881      5.00925      6.69661        -0.015710      0.005483     -0.000691
      0.13292      2.43276     12.52970        -0.021108     -0.005937     -0.009876
      2.01383      1.05388      1.46385        -0.027343      0.023221     -0.007520
      6.92594      6.45789      2.81559        -0.012359     -0.007416     -0.013442
     11.34356      3.78226      2.34686        -0.020246      0.022079      0.015456
     -2.27859     11.76730     12.05810        -0.018919      0.015815      0.012082
     -2.06430      4.16891     12.23632        -0.005869     -0.018490      0.020448
     11.14547      4.20262      7.53418         0.017913      0.004753      0.016639
      4.35793      7.71829      7.00406        -0.035150      0.037774      0.013343
      4.84117      0.27046      7.53083        -0.005129      0.021083     -0.008776
      4.29435      8.18287     12.36655         0.023765      0.008661      0.020832
      4.82316      8.03254      2.59401        -0.014532      0.010033      0.002615
      4.23242      0.37307      2.45862         0.010502      0.006586      0.008192
     -4.23075      7.73049      7.19061        -0.018250     -0.003836     -0.015599
      2.12409      3.87304     12.05442         0.017028     -0.018154      0.002115
      2.67697      3.72246      2.27572        -0.013239     -0.009547     -0.005651
      2.70571     11.57529     12.22948         0.002093     -0.004655     -0.001046
      9.02022      7.77125      2.46833         0.001026      0.014701     -0.017927
      2.06546     11.67382      7.15745         0.007825     -0.009437     -0.005627
      2.52737      4.18124      7.63330         0.033675     -0.029404     -0.013560
     -4.37725      8.13107     12.38058         0.024123     -0.027121     -0.018108
      9.23046      0.17686      2.65038         0.015188     -0.019064     -0.010534
     -0.05229      2.82888      2.08543         0.027262     -0.000237      0.012214
      0.02622     10.93356     11.77640         0.003840      0.000443      0.004500
     -2.15711      6.57299     11.73778        -0.007360      0.025588      0.011191
      0.14634      4.88936      7.68309        -0.048383     -0.005105     -0.008205
      2.33993      9.37268      7.94112         0.025211     -0.042518     -0.008340
      4.54307      2.54558      6.67148        -0.020823      0.028258      0.000507
      7.01692      9.08894     12.58922        -0.029660     -0.003987     -0.015363
      4.48277     10.32553      1.85815        -0.031548      0.037761      0.000598
      2.45543      1.59607     12.84981         0.018296     -0.014051     -0.002734
      9.13584      5.37237      2.98348         0.008158     -0.027864     -0.005335
      6.75682      7.02621      6.98169         0.060330      0.017870      0.017537
      6.91960      1.01082      2.90621        -0.020763     -0.003663     -0.007957
     -2.38057      9.47852      7.73696        -0.022666     -0.033069     -0.015782
      2.48741      6.42919     11.71694         0.022702      0.026476      0.000410
      4.47651      5.47868      2.90505        -0.023998     -0.037092     -0.007631
     11.22358      1.47086     12.63204         0.020377      0.037689     -0.011002
     -4.28108     10.46671      2.07187        -0.006519     -0.018346      0.008542
      9.29221      2.46024      6.98519         0.020960      0.026962      0.013735
     -1.58412      2.92699      0.11638        -0.002719     -0.001427     -0.017223
     -1.55512     10.95022      9.85228        -0.001276      0.000830     -0.011044
     -1.45707      4.92668      9.94578         0.004638     -0.005264     -0.031820
      3.80822      7.69321      9.80921         0.019922     -0.017004     -0.014172
      5.25304      0.68351      5.10821        -0.001764     -0.016037     -0.026484
      5.40797      8.62638      0.25337         0.000284     -0.021470     -0.040769
     -3.10943     11.56765      0.14986         0.014415     -0.008344     -0.024788
     10.40337      3.77503      5.03012         0.005868     -0.006183     -0.011500
      5.38671      7.00458      4.90306        -0.003666      0.003721      0.028811
     -3.46335      8.13006      9.68730        -0.003596      0.005615      0.015341
      1.52049      4.87728      9.75338        -0.001101     -0.009223     -0.028093
      3.10373      4.29622      4.82939        -0.017611      0.017391      0.005433
     10.07282      0.33119     14.54261        -0.012689      0.012915      0.024960
      8.51788      9.01000     14.58609         0.000593      0.000403      0.009158
      8.47934      1.00946      4.84688         0.001603     -0.003245      0.004989
      1.70669     11.20796      9.57611         0.001072      0.014956      0.024534
      1.53191      3.33658     14.40535         0.002546      0.019391      0.041888
      8.39569      7.02233      4.75650        -0.007455      0.012239      0.039940
 -----------------------------------------------------------------------------------
    total drift:                               -0.402816      0.288584     -0.178842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.63943382 eV

  energy  without entropy=    -1008.63943382  energy(sigma->0) =    -1008.63943382
 
 d Force = 0.1125188E-02[ 0.621E-03, 0.163E-02]  d Energy = 0.2251428E-02-0.113E-02
 d Force = 0.7260770E+01[ 0.725E+01, 0.727E+01]  d Ewald  = 0.6374904E+01 0.886E+00


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


    POTLOK:  cpu time      2.2691: real time      2.2755


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


 stress matrix after NEB project (eV)
      1.36787     -0.09106      0.09802
     -0.09470      1.34908      0.20078
      0.09790      0.20312      1.44910
  FORCES: max atom, RMS     0.065320    0.029529
  FORCE total and by dimension    0.308290    0.060330
  Stress total and by dimension    2.430837    1.449097


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45384.20 KBytes
  max/ min on nodes  :       1595.91        994.38

    ORTHCH:  cpu time      0.1854: real time      0.1861
    POTLOK:  cpu time      2.3722: real time      2.3785
    EDDIAG:  cpu time      0.5388: real time      0.5402
     LOOP+:  cpu time    116.5029: real time    116.8337


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      3.0793: real time      3.0883
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0865: real time      3.0956

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.4448589E-03  (-0.5361925E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3459198 magnetization      -0.0674099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65277.90629301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75915186
  PAW double counting   =     84555.03417661   -91988.00376452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.20471158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63987350 eV

  energy without entropy =    -1008.63987350  energy(sigma->0) =    -1008.63987350


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




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


    TRIAL :  cpu time      3.0358: real time      3.0444
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0371: real time      3.0457

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.1234112E-03  (-0.1234108E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3459198 magnetization      -0.0674099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65277.90629301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75915186
  PAW double counting   =     84555.03417661   -91988.00376452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.20483499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63999691 eV

  energy without entropy =    -1008.63999691  energy(sigma->0) =    -1008.63999691


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




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


    TRIAL :  cpu time      2.5924: real time      2.5998
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5937: real time      2.6011

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.1008229E-04  (-0.1008302E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3459198 magnetization      -0.0674099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65277.90629301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75915186
  PAW double counting   =     84555.03417661   -91988.00376452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.20484508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64000699 eV

  energy without entropy =    -1008.64000699  energy(sigma->0) =    -1008.64000699


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




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


    TRIAL :  cpu time      2.0536: real time      2.0594
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0544: real time      2.0607

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.8230563E-06  (-0.8240564E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3459198 magnetization      -0.0674099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65277.90629301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75915186
  PAW double counting   =     84555.03417661   -91988.00376452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.20484590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64000782 eV

  energy without entropy =    -1008.64000782  energy(sigma->0) =    -1008.64000782


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




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


    TRIAL :  cpu time      1.7477: real time      1.7527
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1509: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      1.8998: real time      1.9056

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2698071E-06  (-0.2682584E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3651184 magnetization      -0.0670933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65277.90629301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75915186
  PAW double counting   =     84555.03417661   -91988.00376452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.20484617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64000809 eV

  energy without entropy =    -1008.64000809  energy(sigma->0) =    -1008.64000809


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4637
    SETDIJ:  cpu time      1.7719: real time      1.7766
    TRIAL :  cpu time      1.8889: real time      1.8946
    CORREC:  cpu time      3.1462: real time      3.1550
    CHARGE:  cpu time      0.1529: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.4230: real time      7.4448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3271199E-03  (-0.6965007E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3626344 magnetization      -0.0671531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65283.06809359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04850516
  PAW double counting   =     84542.24607422   -91975.82130991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21841.72642399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63968097 eV

  energy without entropy =    -1008.63968097  energy(sigma->0) =    -1008.63968097


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8511: real time      1.8562
    TRIAL :  cpu time      1.8380: real time      1.8436
    CORREC:  cpu time      3.2559: real time      3.2650
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7927751E-04  (-0.3806616E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3601455 magnetization      -0.0671645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65282.56501545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02624754
  PAW double counting   =     84541.92518618   -91975.28748077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.42026488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63976024 eV

  energy without entropy =    -1008.63976024  energy(sigma->0) =    -1008.63976024


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4660
    SETDIJ:  cpu time      1.8453: real time      1.8504
    TRIAL :  cpu time      1.9262: real time      1.9316
    CORREC:  cpu time      3.2298: real time      3.2392
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6188: real time      7.6405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3745744E-04  (-0.1562283E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3581999 magnetization      -0.0671545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65281.87071820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.97962085
  PAW double counting   =     84543.24253931   -91976.57538711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.09741970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63979770 eV

  energy without entropy =    -1008.63979770  energy(sigma->0) =    -1008.63979770


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4660
    SETDIJ:  cpu time      1.8404: real time      1.8455
    TRIAL :  cpu time      1.9253: real time      1.9309
    CORREC:  cpu time      3.2020: real time      3.2111
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5858: real time      7.6075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574300E-04  (-0.1992067E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3570994 magnetization      -0.0671192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65281.37586552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94955221
  PAW double counting   =     84543.89918356   -91977.20305236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.59119848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63981344 eV

  energy without entropy =    -1008.63981344  energy(sigma->0) =    -1008.63981344


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4798
    SETDIJ:  cpu time      1.8412: real time      1.8463
    TRIAL :  cpu time      1.9095: real time      1.9153
    CORREC:  cpu time      3.1751: real time      3.1840
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5572: real time      7.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113435E-04  (-0.7110441E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3566251 magnetization      -0.0671484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65280.96479823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.91927692
  PAW double counting   =     84545.04965542   -91978.44297639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.88254944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63982458 eV

  energy without entropy =    -1008.63982458  energy(sigma->0) =    -1008.63982458


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4667
    SETDIJ:  cpu time      1.8419: real time      1.8470
    TRIAL :  cpu time      1.8350: real time      1.8405
    CORREC:  cpu time      3.2666: real time      3.2757
    EDDIAG:  cpu time      0.4951: real time      0.4966
    CHARGE:  cpu time      0.1507: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.0557: real time      8.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7900599E-05  (-0.9826790E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3567476 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13819200
  Ewald energy   TEWEN  =     -4204.73346646
  -Hartree energ DENC   =    -65280.70152250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90307707
  PAW double counting   =     84545.38913465   -91978.78349678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.12859207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63983248 eV

  energy without entropy =    -1008.63983248  energy(sigma->0) =    -1008.63983248


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


  average scaling for gradient   0.6619


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9084       2 -53.8035       3 -54.1889       4 -54.1784       5 -53.8331
       6 -51.7181       7 -51.9859       8 -51.9909       9 -51.7059      10-105.9654
      11-105.8489      12-105.4085      13-105.8577      14-105.3903      15-105.9984
      16-104.7566      17-105.6728      18-105.3451      19-105.6984      20-105.6766
      21-105.3156      22-104.8066      23-105.7050      24 -84.8744      25 -85.4640
      26 -85.1725      27 -86.0604      28 -85.4007      29 -85.2975      30 -85.0104
      31 -85.2360      32 -86.0598      33 -85.4968      34 -84.8682      35 -85.2005
      36 -85.0047      37 -85.3822      38-125.2828      39-125.4711      40-126.1880
      41-123.5455      42-125.4185      43-126.8286      44-125.2252      45-125.5467
      46-125.2736      47-125.4903      48-125.5569      49-124.0172      50-123.9952
      51-126.8298      52-123.5448      53-125.5306      54-125.2296      55-126.2206
      56-125.0379      57-125.5265      58-125.3285      59-123.4678      60-125.3987
      61-126.7506      62-123.8646      63-126.2548      64-125.3551      65-123.4930
      66-126.2173      67-123.8843      68-125.3332      69-125.3462      70-126.7514
      71-125.4203      72-125.0309      73-125.5731      74-125.0361      75-125.4966
      76-125.2990      77-125.0469      78-125.9533      79-125.9569      80-125.0408
      81-125.6355      82-125.6307      83-125.3279      84-125.1038      85-125.5184
      86-125.0881      87-125.0642      88-125.0679      89-125.2393      90-125.2501
      91-125.0851      92-125.2789      93-126.5781      94-125.1483      95-123.8958
      96-125.9048      97-125.4143      98-125.2943      99-123.6865     100-126.3291
     101-123.6790     102-126.2888     103-123.8967     104-125.3091     105-125.2816
     106-126.6016     107-125.9162     108-125.4101     109-125.1678
 
 
 
 E-fermi :   0.6366     XC(G=0):  -6.5081     alpha+bet : -5.9294

 Fermi energy:         0.6366034928

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1356      1.00000
      2    -140.1259      1.00000
      3    -139.7787      1.00000
      4    -139.7484      1.00000
      5    -137.9259      1.00000
      6    -137.9217      1.00000
      7    -137.6517      1.00000
      8    -137.6390      1.00000
      9    -113.1465      1.00000
     10    -106.8236      1.00000
     11    -106.7900      1.00000
     12    -106.6810      1.00000
     13    -106.6723      1.00000
     14    -106.5301      1.00000
     15    -106.5225      1.00000
     16    -106.5007      1.00000
     17    -106.4966      1.00000
     18    -106.2322      1.00000
     19    -106.2142      1.00000
     20    -106.1683      1.00000
     21    -106.1390      1.00000
     22    -105.6291      1.00000
     23    -105.5803      1.00000
     24     -94.3856      1.00000
     25     -94.3764      1.00000
     26     -94.3697      1.00000
     27     -94.3585      1.00000
     28     -94.3043      1.00000
     29     -94.2940      1.00000
     30     -94.0222      1.00000
     31     -94.0070      1.00000
     32     -93.9901      1.00000
     33     -93.9792      1.00000
     34     -93.9589      1.00000
     35     -93.9278      1.00000
     36     -92.1713      1.00000
     37     -92.1664      1.00000
     38     -92.1310      1.00000
     39     -92.1278      1.00000
     40     -92.1212      1.00000
     41     -92.1133      1.00000
     42     -91.9109      1.00000
     43     -91.8971      1.00000
     44     -91.8490      1.00000
     45     -91.8400      1.00000
     46     -91.8371      1.00000
     47     -91.8276      1.00000
     48     -69.0934      1.00000
     49     -69.0808      1.00000
     50     -69.0608      1.00000
     51     -66.5634      1.00000
     52     -66.5513      1.00000
     53     -66.5421      1.00000
     54     -66.5289      1.00000
     55     -66.5169      1.00000
     56     -66.5105      1.00000
     57     -66.4232      1.00000
     58     -66.4133      1.00000
     59     -66.4131      1.00000
     60     -66.4062      1.00000
     61     -66.3937      1.00000
     62     -66.3845      1.00000
     63     -66.2845      1.00000
     64     -66.2776      1.00000
     65     -66.2704      1.00000
     66     -66.2570      1.00000
     67     -66.2541      1.00000
     68     -66.2473      1.00000
     69     -66.2383      1.00000
     70     -66.2314      1.00000
     71     -66.2211      1.00000
     72     -66.2195      1.00000
     73     -66.1990      1.00000
     74     -66.1900      1.00000
     75     -65.9888      1.00000
     76     -65.9693      1.00000
     77     -65.9660      1.00000
     78     -65.9536      1.00000
     79     -65.9245      1.00000
     80     -65.9240      1.00000
     81     -65.9087      1.00000
     82     -65.9026      1.00000
     83     -65.8937      1.00000
     84     -65.8732      1.00000
     85     -65.8642      1.00000
     86     -65.8356      1.00000
     87     -65.4000      1.00000
     88     -65.3594      1.00000
     89     -65.3485      1.00000
     90     -65.3133      1.00000
     91     -65.3109      1.00000
     92     -65.2655      1.00000
     93     -25.6472      1.00000
     94     -25.3376      1.00000
     95     -24.9452      1.00000
     96     -24.9296      1.00000
     97     -24.9051      1.00000
     98     -24.8437      1.00000
     99     -24.6792      1.00000
    100     -24.6395      1.00000
    101     -24.5305      1.00000
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    520       9.4686      0.00000
 Fermi energy:         0.6366034928

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1355      1.00000
      2    -140.1260      1.00000
      3    -139.7786      1.00000
      4    -139.7477      1.00000
      5    -137.9255      1.00000
      6    -137.9218      1.00000
      7    -137.6517      1.00000
      8    -137.6390      1.00000
      9    -113.2220      1.00000
     10    -106.8236      1.00000
     11    -106.7899      1.00000
     12    -106.6810      1.00000
     13    -106.6723      1.00000
     14    -106.5301      1.00000
     15    -106.5225      1.00000
     16    -106.5007      1.00000
     17    -106.4966      1.00000
     18    -106.2322      1.00000
     19    -106.2141      1.00000
     20    -106.1683      1.00000
     21    -106.1390      1.00000
     22    -105.6292      1.00000
     23    -105.5803      1.00000
     24     -94.3856      1.00000
     25     -94.3764      1.00000
     26     -94.3697      1.00000
     27     -94.3585      1.00000
     28     -94.3043      1.00000
     29     -94.2940      1.00000
     30     -94.0223      1.00000
     31     -94.0070      1.00000
     32     -93.9903      1.00000
     33     -93.9794      1.00000
     34     -93.9589      1.00000
     35     -93.9281      1.00000
     36     -92.1713      1.00000
     37     -92.1664      1.00000
     38     -92.1312      1.00000
     39     -92.1277      1.00000
     40     -92.1212      1.00000
     41     -92.1133      1.00000
     42     -91.9109      1.00000
     43     -91.8971      1.00000
     44     -91.8490      1.00000
     45     -91.8400      1.00000
     46     -91.8371      1.00000
     47     -91.8276      1.00000
     48     -69.1427      1.00000
     49     -69.1289      1.00000
     50     -69.1224      1.00000
     51     -66.5634      1.00000
     52     -66.5513      1.00000
     53     -66.5421      1.00000
     54     -66.5289      1.00000
     55     -66.5169      1.00000
     56     -66.5105      1.00000
     57     -66.4232      1.00000
     58     -66.4133      1.00000
     59     -66.4131      1.00000
     60     -66.4061      1.00000
     61     -66.3937      1.00000
     62     -66.3845      1.00000
     63     -66.2846      1.00000
     64     -66.2776      1.00000
     65     -66.2705      1.00000
     66     -66.2570      1.00000
     67     -66.2540      1.00000
     68     -66.2473      1.00000
     69     -66.2383      1.00000
     70     -66.2313      1.00000
     71     -66.2211      1.00000
     72     -66.2195      1.00000
     73     -66.1989      1.00000
     74     -66.1899      1.00000
     75     -65.9888      1.00000
     76     -65.9693      1.00000
     77     -65.9659      1.00000
     78     -65.9535      1.00000
     79     -65.9245      1.00000
     80     -65.9240      1.00000
     81     -65.9087      1.00000
     82     -65.9026      1.00000
     83     -65.8937      1.00000
     84     -65.8732      1.00000
     85     -65.8642      1.00000
     86     -65.8356      1.00000
     87     -65.4001      1.00000
     88     -65.3594      1.00000
     89     -65.3485      1.00000
     90     -65.3133      1.00000
     91     -65.3108      1.00000
     92     -65.2655      1.00000
     93     -25.6466      1.00000
     94     -25.3367      1.00000
     95     -24.9441      1.00000
     96     -24.9285      1.00000
     97     -24.9049      1.00000
     98     -24.8435      1.00000
     99     -24.6747      1.00000
    100     -24.6365      1.00000
    101     -24.5286      1.00000
    102     -24.4999      1.00000
    103     -24.2890      1.00000
    104     -24.2786      1.00000
    105     -24.1698      1.00000
    106     -24.1493      1.00000
    107     -23.8898      1.00000
    108     -23.3156      1.00000
    109     -23.2846      1.00000
    110     -23.1355      1.00000
    111     -23.1118      1.00000
    112     -22.9250      1.00000
    113     -22.8432      1.00000
    114     -22.8193      1.00000
    115     -22.6489      1.00000
    116     -22.6381      1.00000
    117     -22.5711      1.00000
    118     -22.5427      1.00000
    119     -22.4781      1.00000
    120     -22.4468      1.00000
    121     -22.3484      1.00000
    122     -22.3019      1.00000
    123     -22.2242      1.00000
    124     -22.2063      1.00000
    125     -22.1965      1.00000
    126     -22.1758      1.00000
    127     -22.1331      1.00000
    128     -22.1191      1.00000
    129     -22.1078      1.00000
    130     -22.0306      1.00000
    131     -22.0007      1.00000
    132     -21.9852      1.00000
    133     -21.9651      1.00000
    134     -21.9572      1.00000
    135     -21.9507      1.00000
    136     -21.9390      1.00000
    137     -21.9351      1.00000
    138     -21.9126      1.00000
    139     -21.9008      1.00000
    140     -21.8809      1.00000
    141     -21.8483      1.00000
    142     -21.8371      1.00000
    143     -21.8025      1.00000
    144     -21.7944      1.00000
    145     -21.7735      1.00000
    146     -21.7590      1.00000
    147     -21.7205      1.00000
    148     -21.7180      1.00000
    149     -21.6975      1.00000
    150     -21.6721      1.00000
    151     -21.6374      1.00000
    152     -21.6256      1.00000
    153     -20.8110      1.00000
    154     -20.7859      1.00000
    155     -20.5608      1.00000
    156     -20.4521      1.00000
    157     -20.1041      1.00000
    158     -20.0807      1.00000
    159     -20.0749      1.00000
    160     -20.0533      1.00000
    161     -19.8201      1.00000
    162     -19.7781      1.00000
    163     -19.7224      1.00000
    164     -19.5686      1.00000
    165     -14.0710      1.00000
    166     -13.2731      1.00000
    167     -13.2303      1.00000
    168     -13.1506      1.00000
    169     -12.9815      1.00000
    170     -12.5663      1.00000
    171     -12.1640      1.00000
    172     -12.1037      1.00000
    173     -12.0609      1.00000
    174     -12.0320      1.00000
    175     -11.7656      1.00000
    176     -11.7479      1.00000
    177     -11.7330      1.00000
    178     -11.4722      1.00000
    179     -11.3553      1.00000
    180     -10.7933      1.00000
    181     -10.7604      1.00000
    182     -10.7272      1.00000
    183     -10.6470      1.00000
    184     -10.4276      1.00000
    185     -10.2507      1.00000
    186     -10.2417      1.00000
    187     -10.1356      1.00000
    188     -10.1114      1.00000
    189     -10.0033      1.00000
    190      -9.9647      1.00000
    191      -9.8845      1.00000
    192      -9.8499      1.00000
    193      -9.7302      1.00000
    194      -9.7075      1.00000
    195      -9.6386      1.00000
    196      -9.5348      1.00000
    197      -9.4825      1.00000
    198      -9.4547      1.00000
    199      -9.3465      1.00000
    200      -9.3143      1.00000
    201      -9.2632      1.00000
    202      -9.2378      1.00000
    203      -9.1205      1.00000
    204      -9.1012      1.00000
    205      -9.0418      1.00000
    206      -8.9968      1.00000
    207      -8.9411      1.00000
    208      -8.8718      1.00000
    209      -8.8649      1.00000
    210      -8.8377      1.00000
    211      -8.7892      1.00000
    212      -8.7850      1.00000
    213      -8.7805      1.00000
    214      -8.7409      1.00000
    215      -8.6827      1.00000
    216      -8.6032      1.00000
    217      -8.5577      1.00000
    218      -8.5041      1.00000
    219      -8.4795      1.00000
    220      -8.4248      1.00000
    221      -8.3923      1.00000
    222      -8.3879      1.00000
    223      -8.2319      1.00000
    224      -8.1929      1.00000
    225      -7.9215      1.00000
    226      -7.6450      1.00000
    227      -7.6227      1.00000
    228      -7.4379      1.00000
    229      -7.4172      1.00000
    230      -7.3632      1.00000
    231      -7.3258      1.00000
    232      -7.1615      1.00000
    233      -7.1202      1.00000
    234      -7.0705      1.00000
    235      -7.0391      1.00000
    236      -7.0004      1.00000
    237      -6.9861      1.00000
    238      -6.8256      1.00000
    239      -6.7879      1.00000
    240      -6.7593      1.00000
    241      -6.7239      1.00000
    242      -6.6745      1.00000
    243      -6.6277      1.00000
    244      -6.5974      1.00000
    245      -6.5739      1.00000
    246      -6.5631      1.00000
    247      -6.5130      1.00000
    248      -6.5071      1.00000
    249      -6.4799      1.00000
    250      -6.4690      1.00000
    251      -6.4502      1.00000
    252      -6.4404      1.00000
    253      -6.3932      1.00000
    254      -6.3751      1.00000
    255      -6.3619      1.00000
    256      -6.3443      1.00000
    257      -6.3282      1.00000
    258      -6.2891      1.00000
    259      -6.2675      1.00000
    260      -6.2354      1.00000
    261      -6.2259      1.00000
    262      -6.1478      1.00000
    263      -6.1408      1.00000
    264      -6.0734      1.00000
    265      -6.0534      1.00000
    266      -5.9367      1.00000
    267      -5.8593      1.00000
    268      -5.8428      1.00000
    269      -5.8376      1.00000
    270      -5.8273      1.00000
    271      -5.8104      1.00000
    272      -5.7944      1.00000
    273      -5.7795      1.00000
    274      -5.7505      1.00000
    275      -5.7065      1.00000
    276      -5.6799      1.00000
    277      -5.6507      1.00000
    278      -5.5431      1.00000
    279      -5.4910      1.00000
    280      -5.4671      1.00000
    281      -5.4501      1.00000
    282      -5.4312      1.00000
    283      -5.4022      1.00000
    284      -5.3570      1.00000
    285      -5.3350      1.00000
    286      -5.3244      1.00000
    287      -5.3186      1.00000
    288      -5.3066      1.00000
    289      -5.2772      1.00000
    290      -5.2633      1.00000
    291      -5.2459      1.00000
    292      -5.2225      1.00000
    293      -5.1862      1.00000
    294      -5.1577      1.00000
    295      -5.1141      1.00000
    296      -5.1107      1.00000
    297      -5.0964      1.00000
    298      -5.0910      1.00000
    299      -5.0786      1.00000
    300      -5.0657      1.00000
    301      -5.0506      1.00000
    302      -5.0310      1.00000
    303      -5.0008      1.00000
    304      -4.9877      1.00000
    305      -4.9687      1.00000
    306      -4.9279      1.00000
    307      -4.9199      1.00000
    308      -4.8437      1.00000
    309      -4.8382      1.00000
    310      -4.7706      1.00000
    311      -4.7389      1.00000
    312      -4.6952      1.00000
    313      -4.6593      1.00000
    314      -4.6488      1.00000
    315      -4.6444      1.00000
    316      -4.6004      1.00000
    317      -4.5612      1.00000
    318      -4.5054      1.00000
    319      -4.4840      1.00000
    320      -4.4764      1.00000
    321      -4.3613      1.00000
    322      -4.3571      1.00000
    323      -4.3136      1.00000
    324      -4.2667      1.00000
    325      -4.2569      1.00000
    326      -4.2406      1.00000
    327      -4.2379      1.00000
    328      -4.2011      1.00000
    329      -4.1861      1.00000
    330      -4.1826      1.00000
    331      -4.1260      1.00000
    332      -4.1028      1.00000
    333      -4.0825      1.00000
    334      -4.0540      1.00000
    335      -4.0329      1.00000
    336      -4.0244      1.00000
    337      -4.0151      1.00000
    338      -3.9786      1.00000
    339      -3.9653      1.00000
    340      -3.9519      1.00000
    341      -3.9451      1.00000
    342      -3.9147      1.00000
    343      -3.8845      1.00000
    344      -3.8518      1.00000
    345      -3.8379      1.00000
    346      -3.8213      1.00000
    347      -3.8198      1.00000
    348      -3.8025      1.00000
    349      -3.7784      1.00000
    350      -3.7675      1.00000
    351      -3.7428      1.00000
    352      -3.7119      1.00000
    353      -3.6634      1.00000
    354      -3.6333      1.00000
    355      -3.5994      1.00000
    356      -3.5914      1.00000
    357      -3.5544      1.00000
    358      -3.5112      1.00000
    359      -3.4928      1.00000
    360      -3.4549      1.00000
    361      -3.4158      1.00000
    362      -3.3833      1.00000
    363      -3.3568      1.00000
    364      -3.3436      1.00000
    365      -3.3120      1.00000
    366      -3.2875      1.00000
    367      -3.2217      1.00000
    368      -3.2094      1.00000
    369      -2.9358      1.00000
    370      -2.9151      1.00000
    371      -2.8980      1.00000
    372      -2.8593      1.00000
    373      -2.8306      1.00000
    374      -2.7013      1.00000
    375      -2.6671      1.00000
    376      -2.6627      1.00000
    377      -2.6242      1.00000
    378      -2.5398      1.00000
    379      -2.2269      1.00000
    380      -2.1486      1.00000
    381       0.2637      1.00000
    382       0.2863      1.00000
    383       0.2926      1.00000
    384       0.2994      1.00000
    385       0.3443      1.00000
    386       1.7906      0.00000
    387       3.4153      0.00000
    388       4.1053      0.00000
    389       4.1745      0.00000
    390       4.4922      0.00000
    391       4.6310      0.00000
    392       4.7467      0.00000
    393       4.8077      0.00000
    394       4.9557      0.00000
    395       5.1214      0.00000
    396       5.2224      0.00000
    397       5.2643      0.00000
    398       5.3225      0.00000
    399       5.3701      0.00000
    400       5.4792      0.00000
    401       5.5106      0.00000
    402       5.5323      0.00000
    403       5.6047      0.00000
    404       5.6117      0.00000
    405       5.6792      0.00000
    406       5.7619      0.00000
    407       5.9386      0.00000
    408       6.0217      0.00000
    409       6.0991      0.00000
    410       6.1178      0.00000
    411       6.2419      0.00000
    412       6.2955      0.00000
    413       6.3244      0.00000
    414       6.3343      0.00000
    415       6.3967      0.00000
    416       6.4473      0.00000
    417       6.4925      0.00000
    418       6.4990      0.00000
    419       6.5518      0.00000
    420       6.6061      0.00000
    421       6.6491      0.00000
    422       6.7045      0.00000
    423       6.7216      0.00000
    424       6.7500      0.00000
    425       6.7970      0.00000
    426       6.8063      0.00000
    427       6.8355      0.00000
    428       6.8452      0.00000
    429       6.8797      0.00000
    430       6.8839      0.00000
    431       6.9397      0.00000
    432       6.9490      0.00000
    433       6.9689      0.00000
    434       6.9889      0.00000
    435       7.0097      0.00000
    436       7.0396      0.00000
    437       7.0475      0.00000
    438       7.0813      0.00000
    439       7.1184      0.00000
    440       7.1446      0.00000
    441       7.1544      0.00000
    442       7.1865      0.00000
    443       7.2072      0.00000
    444       7.2398      0.00000
    445       7.2733      0.00000
    446       7.3306      0.00000
    447       7.3349      0.00000
    448       7.3616      0.00000
    449       7.3789      0.00000
    450       7.4208      0.00000
    451       7.4566      0.00000
    452       7.4930      0.00000
    453       7.5169      0.00000
    454       7.5392      0.00000
    455       7.5838      0.00000
    456       7.6114      0.00000
    457       7.6249      0.00000
    458       7.6736      0.00000
    459       7.6845      0.00000
    460       7.7073      0.00000
    461       7.7160      0.00000
    462       7.7540      0.00000
    463       7.7641      0.00000
    464       7.7818      0.00000
    465       7.8081      0.00000
    466       7.8544      0.00000
    467       7.8838      0.00000
    468       7.8919      0.00000
    469       7.9165      0.00000
    470       7.9754      0.00000
    471       7.9992      0.00000
    472       8.0100      0.00000
    473       8.0787      0.00000
    474       8.0854      0.00000
    475       8.1396      0.00000
    476       8.1452      0.00000
    477       8.1631      0.00000
    478       8.1740      0.00000
    479       8.2144      0.00000
    480       8.2472      0.00000
    481       8.2656      0.00000
    482       8.2868      0.00000
    483       8.3199      0.00000
    484       8.3546      0.00000
    485       8.3970      0.00000
    486       8.4303      0.00000
    487       8.4371      0.00000
    488       8.4522      0.00000
    489       8.5079      0.00000
    490       8.5565      0.00000
    491       8.5895      0.00000
    492       8.6225      0.00000
    493       8.6392      0.00000
    494       8.7138      0.00000
    495       8.7440      0.00000
    496       8.7593      0.00000
    497       8.7784      0.00000
    498       8.8029      0.00000
    499       8.8398      0.00000
    500       8.8573      0.00000
    501       8.8854      0.00000
    502       8.9295      0.00000
    503       8.9494      0.00000
    504       8.9652      0.00000
    505       8.9913      0.00000
    506       9.0388      0.00000
    507       9.0458      0.00000
    508       9.1085      0.00000
    509       9.1330      0.00000
    510       9.1430      0.00000
    511       9.2032      0.00000
    512       9.2532      0.00000
    513       9.2834      0.00000
    514       9.2876      0.00000
    515       9.2973      0.00000
    516       9.3242      0.00000
    517       9.3773      0.00000
    518       9.3932      0.00000
    519       9.4429      0.00000
    520       9.4773      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
-80.079  15.877 -16.219  -0.017   0.040   0.019  -0.016   0.036
 15.877   3.732  -6.569   0.004  -0.008  -0.003   0.004  -0.007
-16.219  -6.569  15.455  -0.007   0.011   0.004  -0.002   0.005
 -0.017   0.004  -0.007 -72.688  -0.014   0.012 -63.384  -0.011
  0.040  -0.008   0.011  -0.014 -72.661  -0.003  -0.011 -63.363
  0.019  -0.003   0.004   0.012  -0.003 -72.693   0.010  -0.003
 -0.016   0.004  -0.002 -63.384  -0.011   0.010 -55.326  -0.010
  0.036  -0.007   0.005  -0.011 -63.363  -0.003  -0.010 -55.309
  0.017  -0.002   0.003   0.010  -0.003 -63.389   0.008  -0.002
 -0.018  -0.001   0.018   8.972  -0.007   0.007   5.344  -0.005
  0.031  -0.000  -0.016  -0.007   8.993   0.000  -0.005   5.361
  0.008  -0.003   0.007   0.007   0.000   8.971   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.031  -0.012
  0.019  -0.005   0.017   0.010   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.035   0.000   0.013
 -0.003  -0.000  -0.001   0.017  -0.000   0.014   0.014  -0.000
 -0.011   0.003  -0.002  -0.010  -0.001   0.011  -0.008  -0.001
  0.011  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.007  -0.030
  0.003  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.006   0.006   0.003   0.028  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.013   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001   0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.880 -16.256  -0.013   0.035   0.018  -0.012   0.030
 15.880   3.762  -6.472   0.002  -0.005  -0.002   0.002  -0.004
-16.256  -6.472  15.972   0.003  -0.002   0.003   0.002   0.000
 -0.013   0.002   0.003 -72.726  -0.002   0.003 -63.424  -0.003
  0.035  -0.005  -0.002  -0.002 -72.732  -0.004  -0.003 -63.425
  0.018  -0.002   0.003   0.003  -0.004 -72.727   0.003  -0.004
 -0.012   0.002   0.002 -63.424  -0.003   0.003 -55.359  -0.004
  0.030  -0.004   0.000  -0.003 -63.425  -0.004  -0.004 -55.358
  0.016  -0.001   0.003   0.003  -0.004 -63.425   0.003  -0.003
 -0.008   0.000  -0.005   8.889   0.013  -0.006   5.287   0.014
  0.016  -0.003   0.016   0.013   8.848  -0.002   0.014   5.245
  0.006  -0.004   0.009  -0.006  -0.002   8.894  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.011   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.015   0.033  -0.001   0.014
 -0.001  -0.001   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.010   0.001  -0.020   0.008
  0.019  -0.006  -0.021  -0.006  -0.025   0.005  -0.005  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.010   0.000  -0.009  -0.008   0.000
 -0.007  -0.004   0.003   0.003  -0.000   0.000   0.001  -0.000
  0.019   0.010  -0.006   0.002  -0.003  -0.000  -0.001  -0.003
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.001   0.002   0.000   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.003  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.067  -0.079   0.004  -0.072   0.085  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.067  -0.000   1.982  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.079   0.000  -0.022   2.037   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.004   0.000  -0.003   0.010   1.975   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.018  -0.005   0.001   0.017
  0.001  -0.072   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.018  -0.046  -0.026   0.005
 -0.001   0.085  -0.000   0.023  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.033   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.019   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.018  -0.018   0.006   0.019   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036   0.000   0.042   0.030  -0.005  -0.046  -0.033   0.006   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.024  -0.015   0.001  -0.026   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.011  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000   0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.003  -0.002  -0.000   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.080  -0.118  -0.011  -0.088   0.129   0.012   0.002  -0.004  -0.000   0.021  -0.035   0.066   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.080  -0.000   0.004  -0.009  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.016  -0.004  -0.004
  0.000  -0.118   0.000  -0.009   0.011   0.001   0.010  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.037   0.001
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.088   0.000  -0.007   0.010   0.002   0.011  -0.013  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.129  -0.000   0.010  -0.018  -0.001  -0.013   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.035   0.000  -0.016   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.066  -0.000  -0.004  -0.037   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.001  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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      0.2605: real time      0.2611
    STRESS:  cpu time      2.8760: real time      2.8840
    FORCOR:  cpu time      0.4268: real time      0.4282
    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   965.13819   965.13819   965.13819
  Ewald   -1926.26426  -252.68147 -2026.12435   652.91872  -282.05161   119.11669
  Hartree 21337.94223 22848.08487 21094.16694   588.35608  -267.80983    41.04386
  E(xc)   -4581.40872 -4581.55079 -4580.78397     0.31244    -0.15494     0.25559
  Local  -34768.76530-37953.36334-34421.67350 -1243.01419   553.59211  -156.70754
  n-local   422.57909   427.01343   413.89244    -3.13470     9.68177     2.61799
  augment  3759.16459  3759.22626  3759.80424     0.65099    -0.39089     0.35389
  Kinetic 14792.51884 14789.01817 14796.51437     3.87897   -12.67190    -6.58790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90468     0.88531     0.93435    -0.03169     0.19470     0.09257
  in kB       0.61114     0.59806     0.63119    -0.02141     0.13153     0.06254
  external pressure =        0.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.72
      direct lattice vectors                 reciprocal lattice vectors
    13.705274938  0.078747276  0.025335068     0.072724490  0.041907670 -0.000364901
    -6.790541545 11.784327702  0.041221271    -0.000485189  0.084580380 -0.000427248
     0.030733832  0.074112567 14.636831685    -0.000124513 -0.000310740  0.068322631

  length of vectors
    13.705524584 13.600865159 14.637051582     0.083935912  0.084582851  0.068323452


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.677E+03 0.349E+03 -.906E+03   0.677E+03 -.352E+03 0.910E+03   -.468E+00 0.275E+01 -.417E+01
   -.750E+02 0.126E+03 -.284E+03   0.782E+02 -.121E+03 0.285E+03   -.318E+01 -.566E+01 -.149E+01
   -.283E+03 0.207E+03 -.879E+02   0.288E+03 -.199E+03 0.902E+02   -.546E+01 -.807E+01 -.238E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.519E+01 0.817E+01 0.196E+01
   0.202E+03 -.179E+03 0.239E+03   -.206E+03 0.173E+03 -.241E+03   0.322E+01 0.598E+01 0.167E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.289E+01 0.749E+01 -.181E+01
   0.311E+03 -.966E+02 0.303E+03   -.314E+03 0.912E+02 -.301E+03   0.294E+01 0.542E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.325E+03   -.295E+01 -.570E+01 0.228E+01
   -.311E+03 0.149E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.298E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.732E+02   0.178E+03 0.994E+02 -.724E+02   0.276E+00 0.162E+01 -.811E+00
   0.287E+03 -.440E+02 0.112E+03   -.287E+03 0.435E+02 -.111E+03   -.168E+00 0.454E+00 -.580E+00
   -.555E+02 0.162E+03 0.980E+02   0.517E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.150E+03   0.284E+03 -.428E+02 0.149E+03   0.233E+00 -.413E+00 0.772E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.343E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.780E+00 -.142E+01 0.101E+01
   -.516E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.210E+01 0.328E+01
   -.141E+03 -.313E+03 0.290E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.380E+01 -.771E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.933E+00 -.758E+01
   0.121E+02 0.361E+03 0.268E+03   -.136E+02 -.353E+03 -.269E+03   0.153E+01 -.812E+01 0.100E+01
   -.204E+02 -.332E+03 -.257E+03   0.217E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.129E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.254E+01 -.614E+00 0.748E+01
   0.469E+01 -.324E+03 -.104E+03   0.127E+01 0.321E+03 0.107E+03   -.598E+01 0.247E+01 -.300E+01
   0.338E+03 0.210E+03 0.887E+01   -.341E+03 -.206E+03 -.164E+02   0.374E+01 -.372E+01 0.761E+01
   -.155E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.185E+00 -.566E+00 -.309E+00
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 -----------------------------------------------------------------------------------------------
   0.197E+01 -.482E+01 0.285E+01   0.398E-12 0.136E-11 -.227E-12   -.241E+01 0.521E+01 -.299E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04435      4.56188      9.34054        -0.036826      0.131258      0.027007
      1.56074      5.22269     11.33278        -0.005959      0.009632      0.022929
      8.39848      1.30547      6.43520        -0.008101     -0.011786     -0.007410
     -1.48933     10.64630      8.26777         0.011834      0.010063      0.005460
      5.39016      6.68687      3.31735        -0.002654     -0.015146     -0.017360
     -2.99957      7.98700      8.15895         0.002752      0.013388     -0.000269
      3.75930      4.07293      3.37903         0.024931      0.023457     -0.010539
      3.18163      7.85969     11.28328        -0.023839     -0.020082     -0.007432
      9.92788      3.94066      6.55455        -0.009881     -0.005723     -0.001508
     -3.63482     11.82948     13.14800         0.009945     -0.006120     -0.005127
     -1.51154      2.74885     13.05566        -0.002714      0.003256     -0.018516
      5.38354      9.17046     13.18586         0.003892      0.001077      0.008158
      8.45737      9.18708      1.64711         0.007365      0.000757      0.018079
      1.57189      2.75799      1.45705        -0.001134     -0.008056     -0.007682
     10.58249      0.09841      1.55249         0.001633     -0.016178      0.010738
     -1.50649      5.25486      8.20122         0.003446     -0.007786     -0.000024
      3.14672      7.84187      8.25529        -0.003328      0.003533     -0.003362
      9.97286      3.90885      3.40488         0.001131     -0.000089     -0.004656
      5.28292      1.32016      3.44052         0.008074      0.006910      0.008107
      1.66267     10.61229     11.25936        -0.001689     -0.002080     -0.003745
     -3.01766      8.02059     11.31099        -0.007744      0.005917     -0.002189
      8.43444      6.68263      6.50157        -0.006586      0.011703      0.005827
      3.73717      4.08637      6.38582         0.014310      0.005857      0.034149
     -1.48991      2.67933      1.61938         0.000515     -0.002733      0.002390
     -1.41765     10.71300     11.39710         0.017305      0.018389      0.006413
     -1.45598      5.28463     11.40514         0.004374     -0.015171      0.001285
      5.34104      1.29569      6.48608         0.012031     -0.015111      0.011898
      5.40341      9.14697      1.67285         0.002561     -0.011267      0.011609
      5.38096      6.75021      6.44576        -0.003379     -0.006060     -0.017382
     -3.68439     11.77288      1.55924        -0.011623     -0.021372      0.000765
      1.52474      5.16079      8.21689         0.000324      0.003684      0.000434
      1.57421     10.63276      8.18952        -0.002953      0.013163     -0.002528
      8.36068      1.23449      3.29943        -0.003286     -0.006566     -0.002848
      8.44587      9.24357     13.08125        -0.001894      0.000533      0.002619
      8.41495      6.65484      3.30098         0.005173      0.004863     -0.015648
     10.63447      0.15554     13.12456        -0.013818     -0.004280     -0.013569
      1.53924      2.78303     12.99852        -0.002561      0.009344     -0.013272
     11.73336      1.33299      1.95795        -0.005006     -0.022924      0.010262
     -1.87688      9.31221     11.72958        -0.009492     -0.030988      0.008301
      0.03932      5.46375     11.87331         0.007664      0.002904      0.006890
     -1.80774      6.92725      7.99045         0.015568     -0.005738     -0.002174
      1.93233      6.60602      7.97584         0.009968      0.022375     -0.004236
      6.83057      1.57836      6.84758        -0.013334      0.002876      0.003145
      4.93455     10.87237     13.17606         0.029540     -0.020582      0.009625
      6.80662      9.48780      2.15700         0.016369      0.002253      0.008794
     -4.77347     10.58632     12.73461         0.006517      0.022560     -0.012985
      8.82317      2.63329      2.96222         0.005724      0.016458     -0.008070
      4.98179      5.29762      6.70633        -0.018469     -0.042966      0.021413
      4.94009      2.97895      3.48869         0.011232     -0.009974      0.008404
      1.99445      8.94998     11.24702        -0.008001     -0.000895     -0.008156
      0.07631     10.37830      7.84961        -0.005506     -0.006384     -0.009618
      8.73928      5.00954      6.69720        -0.011797      0.003883     -0.001675
      0.13288      2.43295     12.53053        -0.015204     -0.005589     -0.007241
      2.01395      1.05406      1.46406        -0.021947      0.015780     -0.008436
      6.92636      6.45823      2.81577        -0.009615     -0.007144     -0.009481
     11.34415      3.78255      2.34713        -0.015034      0.015675      0.011663
     -2.27873     11.76808     12.05899        -0.014340      0.012964      0.009758
     -2.06442      4.16919     12.23726        -0.004445     -0.015697      0.015017
     11.14617      4.20284      7.53481         0.014432      0.003317      0.012428
      4.35811      7.71894      7.00460        -0.026644      0.026765      0.009325
      4.84145      0.27065      7.53136        -0.003766      0.013481     -0.005845
      4.29469      8.18333     12.36755         0.018362      0.008881      0.015979
      4.82332      8.03308      2.59423        -0.009408      0.004346      0.003304
      4.23270      0.37299      2.45880         0.009635      0.008146      0.007917
     -4.23100      7.73101      7.19113        -0.014247     -0.004261     -0.013006
      2.12436      3.87321     12.05531         0.012384     -0.013298      0.000578
      2.67712      3.72282      2.27584        -0.011207     -0.012649     -0.002863
      2.70578     11.57609     12.23039         0.003395     -0.006805     -0.001126
      9.02077      7.77177      2.46857         0.000919      0.009270     -0.015029
      2.06561     11.67444      7.15805         0.006493     -0.005390     -0.006264
      2.52766      4.18136      7.63384         0.025730     -0.024111     -0.011239
     -4.37744      8.13155     12.38145         0.019729     -0.021877     -0.014651
      9.23102      0.17683      2.65059         0.012280     -0.016626     -0.009150
     -0.05224      2.82908      2.08563         0.022453     -0.001406      0.009232
      0.02624     10.93427     11.77727         0.004415      0.000178      0.004799
     -2.15720      6.57346     11.73874        -0.006840      0.020731      0.006284
      0.14621      4.88964      7.68365        -0.035377     -0.004734     -0.007289
      2.34010      9.37317      7.94165         0.020086     -0.032046     -0.005908
      4.54336      2.54582      6.67209        -0.016273      0.020869      0.000259
      7.01730      9.08952     12.59016        -0.023267     -0.004095     -0.012227
      4.48295     10.32619      1.85843        -0.024267      0.027558     -0.000919
      2.45567      1.59623     12.85063         0.015325     -0.012906     -0.001008
      9.13639      5.37261      2.98369         0.007232     -0.023299     -0.003603
      6.75741      7.02665      6.98229         0.046058      0.013606      0.011459
      6.91998      1.01086      2.90644        -0.017354     -0.003758     -0.007134
     -2.38079      9.47901      7.73750        -0.015352     -0.023394     -0.012653
      2.48765      6.42975     11.71786         0.015646      0.016750      0.001529
      4.47670      5.47888      2.90542        -0.017739     -0.027645     -0.011632
     11.22429      1.47107     12.63297         0.016017      0.028908     -0.010191
     -4.28139     10.46727      2.07205        -0.003438     -0.015527      0.008437
      9.29284      2.46049      6.98580         0.014612      0.018059      0.009717
     -1.58422      2.92725      0.11635        -0.002322     -0.004013     -0.014522
     -1.55523     10.95099      9.85303        -0.000455     -0.000769     -0.009272
     -1.45714      4.92702      9.94638         0.003869     -0.006232     -0.024742
      3.80847      7.69380      9.80998         0.015071     -0.014328     -0.011949
      5.25334      0.68353      5.10853        -0.001202     -0.012887     -0.019896
      5.40823      8.62685      0.25339         0.001075     -0.018855     -0.032537
     -3.10956     11.56838      0.14989         0.011075     -0.009769     -0.020122
     10.40399      3.77527      5.03053         0.005471     -0.006860     -0.010123
      5.38709      7.00519      4.90356        -0.004987     -0.003013      0.018347
     -3.46356      8.13056      9.68804        -0.002322      0.004832      0.012159
      1.52057      4.87744      9.75401        -0.000531     -0.005230     -0.019786
      3.10375      4.29639      4.82971        -0.009069      0.015275      0.006757
     10.07338      0.33126     14.54370        -0.008991      0.010834      0.020384
      8.51841      9.01048     14.58726         0.001396      0.001548      0.007401
      8.47986      1.00947      4.84727         0.001370     -0.002731      0.003756
      1.70681     11.20870      9.57698         0.001024      0.011699      0.017054
      1.53207      3.33690     14.40648         0.002498      0.013865      0.032322
      8.39618      7.02274      4.75701        -0.005010      0.009566      0.031258
 -----------------------------------------------------------------------------------
    total drift:                               -0.443754      0.394068     -0.136629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.63983248 eV

  energy  without entropy=    -1008.63983248  energy(sigma->0) =    -1008.63983248
 
 d Force = 0.1034600E-03[ 0.173E-04, 0.190E-03]  d Energy = 0.3986625E-03-0.295E-03
 d Force = 0.2215152E+01[ 0.221E+01, 0.222E+01]  d Ewald  = 0.1944447E+01 0.271E+00


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


    POTLOK:  cpu time      2.3050: real time      2.3112


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


 stress matrix after NEB project (eV)
      0.90468     -0.02806      0.09257
     -0.03169      0.88531      0.19235
      0.09246      0.19470      0.93435
  FORCES: max atom, RMS     0.138976    0.026285
  FORCE total and by dimension    0.274421    0.131258
  Stress total and by dimension    1.602824    0.934351


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


    WAVPRE:  cpu time      0.0183: real time      0.0185
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45379.34 KBytes
  max/ min on nodes  :       1595.74        994.38

    ORTHCH:  cpu time      0.1668: real time      0.1672
    POTLOK:  cpu time      2.3483: real time      2.3548
    EDDIAG:  cpu time      0.5268: real time      0.5283
     LOOP+:  cpu time     69.2413: real time     69.4412


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      3.1922: real time      3.2014
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1995: real time      3.2087

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.2467119E-03  (-0.2023296E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3567476 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65276.64171378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71429674
  PAW double counting   =     84546.26448369   -91979.72814497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.65981967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64007129 eV

  energy without entropy =    -1008.64007129  energy(sigma->0) =    -1008.64007129


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




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


    TRIAL :  cpu time      2.9735: real time      2.9819
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9744: real time      2.9851

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.4553993E-04  (-0.4553928E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3567476 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65276.64171378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71429674
  PAW double counting   =     84546.26448369   -91979.72814497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.65986521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64011683 eV

  energy without entropy =    -1008.64011683  energy(sigma->0) =    -1008.64011683


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




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


    TRIAL :  cpu time      2.2030: real time      2.2093
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2041: real time      2.2107

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) :-0.2831977E-05  (-0.2832713E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3567476 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65276.64171378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71429674
  PAW double counting   =     84546.26448369   -91979.72814497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.65986804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64011966 eV

  energy without entropy =    -1008.64011966  energy(sigma->0) =    -1008.64011966


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




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


    TRIAL :  cpu time      1.7858: real time      1.7908
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.7869: real time      1.7921

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.4229078E-06  (-0.4251175E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3567476 magnetization      -0.0671902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65276.64171378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71429674
  PAW double counting   =     84546.26448369   -91979.72814497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.65986847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64012009 eV

  energy without entropy =    -1008.64012009  energy(sigma->0) =    -1008.64012009


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6480: real time      1.6529
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      1.8012: real time      1.8066

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2055021E-06  (-0.2045959E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3642799 magnetization      -0.0673854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65276.64171378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71429674
  PAW double counting   =     84546.26448369   -91979.72814497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.65986867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64012029 eV

  energy without entropy =    -1008.64012029  energy(sigma->0) =    -1008.64012029


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




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


    POTLOK:  cpu time      0.4619: real time      0.4631
    SETDIJ:  cpu time      1.7780: real time      1.7829
    TRIAL :  cpu time      1.8354: real time      1.8407
    CORREC:  cpu time      3.1490: real time      3.1581
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3772: real time      7.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1722080E-03  (-0.2877093E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3627683 magnetization      -0.0674157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65280.73758275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95866617
  PAW double counting   =     84535.94599868   -91969.45103620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.76682067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63994808 eV

  energy without entropy =    -1008.63994808  energy(sigma->0) =    -1008.63994808


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.8193: real time      1.8244
    TRIAL :  cpu time      1.8863: real time      1.8917
    CORREC:  cpu time      3.1738: real time      3.1830
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.4991: real time      7.5209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3451794E-04  (-0.1876354E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3619341 magnetization      -0.0673899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65280.39413288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94285895
  PAW double counting   =     84535.81322081   -91969.19309623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.21965995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63998260 eV

  energy without entropy =    -1008.63998260  energy(sigma->0) =    -1008.63998260


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4697
    SETDIJ:  cpu time      1.8261: real time      1.8312
    TRIAL :  cpu time      1.8850: real time      1.8906
    CORREC:  cpu time      3.2425: real time      3.2518
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5749: real time      7.5967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515789E-04  (-0.5483778E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3612597 magnetization      -0.0673963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65279.97411427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.91352027
  PAW double counting   =     84536.83314854   -91970.25832400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.56505500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63999776 eV

  energy without entropy =    -1008.63999776  energy(sigma->0) =    -1008.63999776


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4687
    SETDIJ:  cpu time      1.8833: real time      1.8885
    TRIAL :  cpu time      1.8757: real time      1.8813
    CORREC:  cpu time      3.1805: real time      3.1895
    EDDIAG:  cpu time      0.4949: real time      0.4963
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.0531: real time      8.0765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2507586E-05  (-0.4910427E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3602898 magnetization      -0.0674039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.03299496
  Ewald energy   TEWEN  =     -4205.89900987
  -Hartree energ DENC   =    -65279.82626756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90268163
  PAW double counting   =     84537.26671876   -91970.70463412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.68932567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64000027 eV

  energy without entropy =    -1008.64000027  energy(sigma->0) =    -1008.64000027


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


  average scaling for gradient   0.8187


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9109       2 -53.8057       3 -54.1908       4 -54.1804       5 -53.8352
       6 -51.7192       7 -51.9864       8 -51.9921       9 -51.7069      10-105.9665
      11-105.8499      12-105.4092      13-105.8592      14-105.3911      15-105.9993
      16-104.7574      17-105.6738      18-105.3462      19-105.6996      20-105.6784
      21-105.3167      22-104.8074      23-105.7054      24 -84.8756      25 -85.4656
      26 -85.1740      27 -86.0614      28 -85.4024      29 -85.2993      30 -85.0117
      31 -85.2376      32 -86.0614      33 -85.4982      34 -84.8697      35 -85.2022
      36 -85.0062      37 -85.3834      38-125.2796      39-125.4686      40-126.1859
      41-123.5423      42-125.4164      43-126.8266      44-125.2224      45-125.5450
      46-125.2708      47-125.4879      48-125.5546      49-124.0139      50-123.9924
      51-126.8276      52-123.5417      53-125.5286      54-125.2269      55-126.2181
      56-125.0355      57-125.5246      58-125.3263      59-123.4648      60-125.3965
      61-126.7482      62-123.8610      63-126.2526      64-125.3519      65-123.4901
      66-126.2149      67-123.8806      68-125.3316      69-125.3445      70-126.7493
      71-125.4183      72-125.0285      73-125.5710      74-125.0334      75-125.4951
      76-125.2961      77-125.0445      78-125.9510      79-125.9536      80-125.0382
      81-125.6333      82-125.6275      83-125.3258      84-125.1015      85-125.5163
      86-125.0855      87-125.0625      88-125.0661      89-125.2364      90-125.2483
      91-125.0825      92-125.2764      93-126.5760      94-125.1468      95-123.8932
      96-125.9032      97-125.4125      98-125.2921      99-123.6840     100-126.3265
     101-123.6764     102-126.2857     103-123.8931     104-125.3064     105-125.2795
     106-126.5995     107-125.9151     108-125.4080     109-125.1658
 
 
 
 E-fermi :   0.6351     XC(G=0):  -6.5077     alpha+bet : -5.9288

 Fermi energy:         0.6350951258

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1376      1.00000
      2    -140.1279      1.00000
      3    -139.7810      1.00000
      4    -139.7506      1.00000
      5    -137.9272      1.00000
      6    -137.9223      1.00000
      7    -137.6528      1.00000
      8    -137.6401      1.00000
      9    -113.1495      1.00000
     10    -106.8244      1.00000
     11    -106.7910      1.00000
     12    -106.6825      1.00000
     13    -106.6732      1.00000
     14    -106.5304      1.00000
     15    -106.5237      1.00000
     16    -106.5025      1.00000
     17    -106.4976      1.00000
     18    -106.2329      1.00000
     19    -106.2149      1.00000
     20    -106.1695      1.00000
     21    -106.1401      1.00000
     22    -105.6300      1.00000
     23    -105.5812      1.00000
     24     -94.3876      1.00000
     25     -94.3784      1.00000
     26     -94.3717      1.00000
     27     -94.3606      1.00000
     28     -94.3063      1.00000
     29     -94.2961      1.00000
     30     -94.0245      1.00000
     31     -94.0093      1.00000
     32     -93.9924      1.00000
     33     -93.9815      1.00000
     34     -93.9612      1.00000
     35     -93.9301      1.00000
     36     -92.1725      1.00000
     37     -92.1670      1.00000
     38     -92.1322      1.00000
     39     -92.1283      1.00000
     40     -92.1225      1.00000
     41     -92.1138      1.00000
     42     -91.9120      1.00000
     43     -91.8983      1.00000
     44     -91.8501      1.00000
     45     -91.8412      1.00000
     46     -91.8382      1.00000
     47     -91.8287      1.00000
     48     -69.0962      1.00000
     49     -69.0836      1.00000
     50     -69.0636      1.00000
     51     -66.5643      1.00000
     52     -66.5521      1.00000
     53     -66.5430      1.00000
     54     -66.5300      1.00000
     55     -66.5179      1.00000
     56     -66.5115      1.00000
     57     -66.4247      1.00000
     58     -66.4146      1.00000
     59     -66.4142      1.00000
     60     -66.4071      1.00000
     61     -66.3952      1.00000
     62     -66.3854      1.00000
     63     -66.2848      1.00000
     64     -66.2789      1.00000
     65     -66.2708      1.00000
     66     -66.2588      1.00000
     67     -66.2553      1.00000
     68     -66.2484      1.00000
     69     -66.2394      1.00000
     70     -66.2332      1.00000
     71     -66.2224      1.00000
     72     -66.2198      1.00000
     73     -66.2008      1.00000
     74     -66.1910      1.00000
     75     -65.9896      1.00000
     76     -65.9700      1.00000
     77     -65.9667      1.00000
     78     -65.9543      1.00000
     79     -65.9252      1.00000
     80     -65.9252      1.00000
     81     -65.9094      1.00000
     82     -65.9038      1.00000
     83     -65.8949      1.00000
     84     -65.8743      1.00000
     85     -65.8654      1.00000
     86     -65.8367      1.00000
     87     -65.4009      1.00000
     88     -65.3602      1.00000
     89     -65.3494      1.00000
     90     -65.3141      1.00000
     91     -65.3117      1.00000
     92     -65.2663      1.00000
     93     -25.6458      1.00000
     94     -25.3363      1.00000
     95     -24.9435      1.00000
     96     -24.9278      1.00000
     97     -24.9036      1.00000
     98     -24.8423      1.00000
     99     -24.6772      1.00000
    100     -24.6375      1.00000
    101     -24.5288      1.00000
    102     -24.5003      1.00000
    103     -24.2873      1.00000
    104     -24.2769      1.00000
    105     -24.1679      1.00000
    106     -24.1473      1.00000
    107     -23.8885      1.00000
    108     -23.3157      1.00000
    109     -23.2835      1.00000
    110     -23.1361      1.00000
    111     -23.1125      1.00000
    112     -22.9256      1.00000
    113     -22.8421      1.00000
    114     -22.8184      1.00000
    115     -22.6484      1.00000
    116     -22.6411      1.00000
    117     -22.5726      1.00000
    118     -22.5443      1.00000
    119     -22.4786      1.00000
    120     -22.4476      1.00000
    121     -22.3472      1.00000
    122     -22.3006      1.00000
    123     -22.2232      1.00000
    124     -22.2053      1.00000
    125     -22.1955      1.00000
    126     -22.1751      1.00000
    127     -22.1329      1.00000
    128     -22.1276      1.00000
    129     -22.1093      1.00000
    130     -22.0311      1.00000
    131     -22.0003      1.00000
    132     -21.9863      1.00000
    133     -21.9642      1.00000
    134     -21.9565      1.00000
    135     -21.9509      1.00000
    136     -21.9484      1.00000
    137     -21.9352      1.00000
    138     -21.9152      1.00000
    139     -21.8992      1.00000
    140     -21.8797      1.00000
    141     -21.8478      1.00000
    142     -21.8359      1.00000
    143     -21.8022      1.00000
    144     -21.7934      1.00000
    145     -21.7725      1.00000
    146     -21.7592      1.00000
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    520       9.4674      0.00000
 Fermi energy:         0.6350951258

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1375      1.00000
      2    -140.1280      1.00000
      3    -139.7808      1.00000
      4    -139.7499      1.00000
      5    -137.9267      1.00000
      6    -137.9223      1.00000
      7    -137.6528      1.00000
      8    -137.6401      1.00000
      9    -113.2249      1.00000
     10    -106.8244      1.00000
     11    -106.7910      1.00000
     12    -106.6825      1.00000
     13    -106.6732      1.00000
     14    -106.5304      1.00000
     15    -106.5237      1.00000
     16    -106.5025      1.00000
     17    -106.4976      1.00000
     18    -106.2329      1.00000
     19    -106.2149      1.00000
     20    -106.1695      1.00000
     21    -106.1401      1.00000
     22    -105.6300      1.00000
     23    -105.5812      1.00000
     24     -94.3876      1.00000
     25     -94.3784      1.00000
     26     -94.3717      1.00000
     27     -94.3606      1.00000
     28     -94.3063      1.00000
     29     -94.2961      1.00000
     30     -94.0245      1.00000
     31     -94.0093      1.00000
     32     -93.9926      1.00000
     33     -93.9818      1.00000
     34     -93.9611      1.00000
     35     -93.9304      1.00000
     36     -92.1725      1.00000
     37     -92.1670      1.00000
     38     -92.1325      1.00000
     39     -92.1283      1.00000
     40     -92.1224      1.00000
     41     -92.1138      1.00000
     42     -91.9120      1.00000
     43     -91.8982      1.00000
     44     -91.8501      1.00000
     45     -91.8412      1.00000
     46     -91.8382      1.00000
     47     -91.8287      1.00000
     48     -69.1455      1.00000
     49     -69.1317      1.00000
     50     -69.1252      1.00000
     51     -66.5643      1.00000
     52     -66.5521      1.00000
     53     -66.5430      1.00000
     54     -66.5300      1.00000
     55     -66.5179      1.00000
     56     -66.5115      1.00000
     57     -66.4247      1.00000
     58     -66.4146      1.00000
     59     -66.4142      1.00000
     60     -66.4071      1.00000
     61     -66.3952      1.00000
     62     -66.3854      1.00000
     63     -66.2849      1.00000
     64     -66.2789      1.00000
     65     -66.2708      1.00000
     66     -66.2588      1.00000
     67     -66.2553      1.00000
     68     -66.2483      1.00000
     69     -66.2393      1.00000
     70     -66.2332      1.00000
     71     -66.2224      1.00000
     72     -66.2198      1.00000
     73     -66.2007      1.00000
     74     -66.1910      1.00000
     75     -65.9896      1.00000
     76     -65.9700      1.00000
     77     -65.9667      1.00000
     78     -65.9543      1.00000
     79     -65.9252      1.00000
     80     -65.9252      1.00000
     81     -65.9094      1.00000
     82     -65.9038      1.00000
     83     -65.8949      1.00000
     84     -65.8743      1.00000
     85     -65.8654      1.00000
     86     -65.8367      1.00000
     87     -65.4009      1.00000
     88     -65.3602      1.00000
     89     -65.3494      1.00000
     90     -65.3141      1.00000
     91     -65.3117      1.00000
     92     -65.2663      1.00000
     93     -25.6452      1.00000
     94     -25.3354      1.00000
     95     -24.9424      1.00000
     96     -24.9267      1.00000
     97     -24.9033      1.00000
     98     -24.8421      1.00000
     99     -24.6728      1.00000
    100     -24.6345      1.00000
    101     -24.5268      1.00000
    102     -24.4981      1.00000
    103     -24.2873      1.00000
    104     -24.2769      1.00000
    105     -24.1679      1.00000
    106     -24.1473      1.00000
    107     -23.8883      1.00000
    108     -23.3143      1.00000
    109     -23.2833      1.00000
    110     -23.1339      1.00000
    111     -23.1101      1.00000
    112     -22.9237      1.00000
    113     -22.8418      1.00000
    114     -22.8179      1.00000
    115     -22.6481      1.00000
    116     -22.6367      1.00000
    117     -22.5694      1.00000
    118     -22.5407      1.00000
    119     -22.4764      1.00000
    120     -22.4450      1.00000
    121     -22.3472      1.00000
    122     -22.3006      1.00000
    123     -22.2232      1.00000
    124     -22.2051      1.00000
    125     -22.1953      1.00000
    126     -22.1748      1.00000
    127     -22.1319      1.00000
    128     -22.1177      1.00000
    129     -22.1064      1.00000
    130     -22.0293      1.00000
    131     -21.9994      1.00000
    132     -21.9842      1.00000
    133     -21.9637      1.00000
    134     -21.9560      1.00000
    135     -21.9496      1.00000
    136     -21.9377      1.00000
    137     -21.9337      1.00000
    138     -21.9114      1.00000
    139     -21.8992      1.00000
    140     -21.8796      1.00000
    141     -21.8472      1.00000
    142     -21.8356      1.00000
    143     -21.8011      1.00000
    144     -21.7930      1.00000
    145     -21.7720      1.00000
    146     -21.7577      1.00000
    147     -21.7189      1.00000
    148     -21.7163      1.00000
    149     -21.6958      1.00000
    150     -21.6705      1.00000
    151     -21.6358      1.00000
    152     -21.6239      1.00000
    153     -20.8091      1.00000
    154     -20.7845      1.00000
    155     -20.5592      1.00000
    156     -20.4506      1.00000
    157     -20.1019      1.00000
    158     -20.0785      1.00000
    159     -20.0731      1.00000
    160     -20.0518      1.00000
    161     -19.8188      1.00000
    162     -19.7765      1.00000
    163     -19.7210      1.00000
    164     -19.5670      1.00000
    165     -14.0702      1.00000
    166     -13.2719      1.00000
    167     -13.2292      1.00000
    168     -13.1494      1.00000
    169     -12.9808      1.00000
    170     -12.5656      1.00000
    171     -12.1632      1.00000
    172     -12.1030      1.00000
    173     -12.0601      1.00000
    174     -12.0310      1.00000
    175     -11.7648      1.00000
    176     -11.7472      1.00000
    177     -11.7323      1.00000
    178     -11.4714      1.00000
    179     -11.3545      1.00000
    180     -10.7923      1.00000
    181     -10.7594      1.00000
    182     -10.7265      1.00000
    183     -10.6465      1.00000
    184     -10.4267      1.00000
    185     -10.2496      1.00000
    186     -10.2406      1.00000
    187     -10.1346      1.00000
    188     -10.1102      1.00000
    189     -10.0023      1.00000
    190      -9.9637      1.00000
    191      -9.8836      1.00000
    192      -9.8489      1.00000
    193      -9.7295      1.00000
    194      -9.7067      1.00000
    195      -9.6378      1.00000
    196      -9.5338      1.00000
    197      -9.4816      1.00000
    198      -9.4539      1.00000
    199      -9.3456      1.00000
    200      -9.3135      1.00000
    201      -9.2621      1.00000
    202      -9.2367      1.00000
    203      -9.1194      1.00000
    204      -9.1002      1.00000
    205      -9.0407      1.00000
    206      -8.9959      1.00000
    207      -8.9402      1.00000
    208      -8.8708      1.00000
    209      -8.8637      1.00000
    210      -8.8366      1.00000
    211      -8.7883      1.00000
    212      -8.7840      1.00000
    213      -8.7794      1.00000
    214      -8.7399      1.00000
    215      -8.6818      1.00000
    216      -8.6024      1.00000
    217      -8.5566      1.00000
    218      -8.5031      1.00000
    219      -8.4785      1.00000
    220      -8.4237      1.00000
    221      -8.3913      1.00000
    222      -8.3870      1.00000
    223      -8.2307      1.00000
    224      -8.1918      1.00000
    225      -7.9203      1.00000
    226      -7.6440      1.00000
    227      -7.6219      1.00000
    228      -7.4368      1.00000
    229      -7.4162      1.00000
    230      -7.3622      1.00000
    231      -7.3248      1.00000
    232      -7.1604      1.00000
    233      -7.1191      1.00000
    234      -7.0692      1.00000
    235      -7.0379      1.00000
    236      -6.9991      1.00000
    237      -6.9849      1.00000
    238      -6.8244      1.00000
    239      -6.7868      1.00000
    240      -6.7578      1.00000
    241      -6.7225      1.00000
    242      -6.6734      1.00000
    243      -6.6265      1.00000
    244      -6.5961      1.00000
    245      -6.5727      1.00000
    246      -6.5620      1.00000
    247      -6.5118      1.00000
    248      -6.5061      1.00000
    249      -6.4787      1.00000
    250      -6.4679      1.00000
    251      -6.4490      1.00000
    252      -6.4391      1.00000
    253      -6.3921      1.00000
    254      -6.3739      1.00000
    255      -6.3607      1.00000
    256      -6.3431      1.00000
    257      -6.3272      1.00000
    258      -6.2880      1.00000
    259      -6.2662      1.00000
    260      -6.2341      1.00000
    261      -6.2246      1.00000
    262      -6.1466      1.00000
    263      -6.1396      1.00000
    264      -6.0721      1.00000
    265      -6.0520      1.00000
    266      -5.9357      1.00000
    267      -5.8581      1.00000
    268      -5.8418      1.00000
    269      -5.8364      1.00000
    270      -5.8261      1.00000
    271      -5.8093      1.00000
    272      -5.7933      1.00000
    273      -5.7785      1.00000
    274      -5.7495      1.00000
    275      -5.7054      1.00000
    276      -5.6786      1.00000
    277      -5.6499      1.00000
    278      -5.5418      1.00000
    279      -5.4900      1.00000
    280      -5.4658      1.00000
    281      -5.4488      1.00000
    282      -5.4301      1.00000
    283      -5.4012      1.00000
    284      -5.3558      1.00000
    285      -5.3339      1.00000
    286      -5.3230      1.00000
    287      -5.3174      1.00000
    288      -5.3053      1.00000
    289      -5.2759      1.00000
    290      -5.2621      1.00000
    291      -5.2447      1.00000
    292      -5.2213      1.00000
    293      -5.1849      1.00000
    294      -5.1564      1.00000
    295      -5.1128      1.00000
    296      -5.1096      1.00000
    297      -5.0952      1.00000
    298      -5.0897      1.00000
    299      -5.0776      1.00000
    300      -5.0644      1.00000
    301      -5.0493      1.00000
    302      -5.0298      1.00000
    303      -4.9996      1.00000
    304      -4.9864      1.00000
    305      -4.9675      1.00000
    306      -4.9265      1.00000
    307      -4.9188      1.00000
    308      -4.8425      1.00000
    309      -4.8373      1.00000
    310      -4.7695      1.00000
    311      -4.7381      1.00000
    312      -4.6943      1.00000
    313      -4.6582      1.00000
    314      -4.6477      1.00000
    315      -4.6436      1.00000
    316      -4.5996      1.00000
    317      -4.5603      1.00000
    318      -4.5044      1.00000
    319      -4.4833      1.00000
    320      -4.4754      1.00000
    321      -4.3603      1.00000
    322      -4.3559      1.00000
    323      -4.3125      1.00000
    324      -4.2657      1.00000
    325      -4.2557      1.00000
    326      -4.2394      1.00000
    327      -4.2366      1.00000
    328      -4.2000      1.00000
    329      -4.1850      1.00000
    330      -4.1816      1.00000
    331      -4.1250      1.00000
    332      -4.1016      1.00000
    333      -4.0815      1.00000
    334      -4.0530      1.00000
    335      -4.0318      1.00000
    336      -4.0235      1.00000
    337      -4.0140      1.00000
    338      -3.9776      1.00000
    339      -3.9643      1.00000
    340      -3.9510      1.00000
    341      -3.9441      1.00000
    342      -3.9137      1.00000
    343      -3.8833      1.00000
    344      -3.8508      1.00000
    345      -3.8368      1.00000
    346      -3.8202      1.00000
    347      -3.8185      1.00000
    348      -3.8015      1.00000
    349      -3.7772      1.00000
    350      -3.7665      1.00000
    351      -3.7417      1.00000
    352      -3.7109      1.00000
    353      -3.6624      1.00000
    354      -3.6322      1.00000
    355      -3.5983      1.00000
    356      -3.5904      1.00000
    357      -3.5532      1.00000
    358      -3.5101      1.00000
    359      -3.4916      1.00000
    360      -3.4539      1.00000
    361      -3.4148      1.00000
    362      -3.3820      1.00000
    363      -3.3556      1.00000
    364      -3.3424      1.00000
    365      -3.3109      1.00000
    366      -3.2864      1.00000
    367      -3.2205      1.00000
    368      -3.2083      1.00000
    369      -2.9346      1.00000
    370      -2.9134      1.00000
    371      -2.8968      1.00000
    372      -2.8576      1.00000
    373      -2.8294      1.00000
    374      -2.6995      1.00000
    375      -2.6659      1.00000
    376      -2.6616      1.00000
    377      -2.6231      1.00000
    378      -2.5386      1.00000
    379      -2.2257      1.00000
    380      -2.1473      1.00000
    381       0.2618      1.00000
    382       0.2842      1.00000
    383       0.2906      1.00000
    384       0.2974      1.00000
    385       0.3422      1.00000
    386       1.7904      0.00000
    387       3.4145      0.00000
    388       4.1045      0.00000
    389       4.1736      0.00000
    390       4.4913      0.00000
    391       4.6302      0.00000
    392       4.7458      0.00000
    393       4.8067      0.00000
    394       4.9550      0.00000
    395       5.1207      0.00000
    396       5.2217      0.00000
    397       5.2635      0.00000
    398       5.3218      0.00000
    399       5.3693      0.00000
    400       5.4782      0.00000
    401       5.5096      0.00000
    402       5.5314      0.00000
    403       5.6037      0.00000
    404       5.6107      0.00000
    405       5.6784      0.00000
    406       5.7611      0.00000
    407       5.9373      0.00000
    408       6.0208      0.00000
    409       6.0977      0.00000
    410       6.1167      0.00000
    411       6.2408      0.00000
    412       6.2939      0.00000
    413       6.3233      0.00000
    414       6.3332      0.00000
    415       6.3954      0.00000
    416       6.4460      0.00000
    417       6.4912      0.00000
    418       6.4978      0.00000
    419       6.5507      0.00000
    420       6.6049      0.00000
    421       6.6477      0.00000
    422       6.7033      0.00000
    423       6.7204      0.00000
    424       6.7488      0.00000
    425       6.7958      0.00000
    426       6.8053      0.00000
    427       6.8343      0.00000
    428       6.8438      0.00000
    429       6.8786      0.00000
    430       6.8827      0.00000
    431       6.9385      0.00000
    432       6.9480      0.00000
    433       6.9676      0.00000
    434       6.9877      0.00000
    435       7.0084      0.00000
    436       7.0386      0.00000
    437       7.0464      0.00000
    438       7.0800      0.00000
    439       7.1173      0.00000
    440       7.1436      0.00000
    441       7.1533      0.00000
    442       7.1854      0.00000
    443       7.2060      0.00000
    444       7.2386      0.00000
    445       7.2723      0.00000
    446       7.3294      0.00000
    447       7.3337      0.00000
    448       7.3605      0.00000
    449       7.3779      0.00000
    450       7.4196      0.00000
    451       7.4554      0.00000
    452       7.4918      0.00000
    453       7.5158      0.00000
    454       7.5382      0.00000
    455       7.5822      0.00000
    456       7.6102      0.00000
    457       7.6239      0.00000
    458       7.6723      0.00000
    459       7.6834      0.00000
    460       7.7059      0.00000
    461       7.7146      0.00000
    462       7.7529      0.00000
    463       7.7628      0.00000
    464       7.7807      0.00000
    465       7.8071      0.00000
    466       7.8534      0.00000
    467       7.8825      0.00000
    468       7.8906      0.00000
    469       7.9154      0.00000
    470       7.9743      0.00000
    471       7.9982      0.00000
    472       8.0089      0.00000
    473       8.0777      0.00000
    474       8.0843      0.00000
    475       8.1385      0.00000
    476       8.1441      0.00000
    477       8.1619      0.00000
    478       8.1729      0.00000
    479       8.2133      0.00000
    480       8.2460      0.00000
    481       8.2646      0.00000
    482       8.2857      0.00000
    483       8.3187      0.00000
    484       8.3533      0.00000
    485       8.3958      0.00000
    486       8.4291      0.00000
    487       8.4359      0.00000
    488       8.4509      0.00000
    489       8.5064      0.00000
    490       8.5552      0.00000
    491       8.5882      0.00000
    492       8.6213      0.00000
    493       8.6378      0.00000
    494       8.7125      0.00000
    495       8.7425      0.00000
    496       8.7580      0.00000
    497       8.7772      0.00000
    498       8.8017      0.00000
    499       8.8386      0.00000
    500       8.8560      0.00000
    501       8.8843      0.00000
    502       8.9284      0.00000
    503       8.9482      0.00000
    504       8.9640      0.00000
    505       8.9900      0.00000
    506       9.0376      0.00000
    507       9.0445      0.00000
    508       9.1073      0.00000
    509       9.1318      0.00000
    510       9.1418      0.00000
    511       9.2019      0.00000
    512       9.2520      0.00000
    513       9.2824      0.00000
    514       9.2866      0.00000
    515       9.2960      0.00000
    516       9.3231      0.00000
    517       9.3761      0.00000
    518       9.3921      0.00000
    519       9.4417      0.00000
    520       9.4759      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
-80.082  15.878 -16.220  -0.018   0.040   0.020  -0.016   0.035
 15.878   3.732  -6.568   0.004  -0.008  -0.003   0.004  -0.007
-16.220  -6.568  15.453  -0.007   0.011   0.004  -0.002   0.005
 -0.018   0.004  -0.007 -72.691  -0.013   0.012 -63.387  -0.011
  0.040  -0.008   0.011  -0.013 -72.664  -0.003  -0.011 -63.365
  0.020  -0.003   0.004   0.012  -0.003 -72.696   0.010  -0.003
 -0.016   0.004  -0.002 -63.387  -0.011   0.010 -55.328  -0.010
  0.035  -0.007   0.005  -0.011 -63.365  -0.003  -0.010 -55.311
  0.017  -0.002   0.003   0.010  -0.003 -63.392   0.008  -0.002
 -0.019  -0.001   0.018   8.971  -0.007   0.007   5.343  -0.005
  0.031  -0.000  -0.016  -0.007   8.991   0.000  -0.005   5.360
  0.008  -0.003   0.007   0.007   0.000   8.970   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.017   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.030  -0.012
  0.019  -0.005   0.017   0.011   0.038  -0.008   0.010   0.033
 -0.003  -0.000   0.001   0.000   0.015   0.034   0.000   0.013
 -0.003   0.000  -0.001   0.017  -0.000   0.014   0.014  -0.000
 -0.011   0.003  -0.002  -0.010  -0.001   0.012  -0.008  -0.001
  0.010  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.007  -0.034   0.007  -0.007  -0.030
  0.003  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.006   0.006   0.003   0.027  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.014   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001   0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.029  15.880 -16.257  -0.014   0.035   0.019  -0.012   0.030
 15.880   3.761  -6.472   0.003  -0.005  -0.002   0.002  -0.004
-16.257  -6.472  15.970   0.003  -0.002   0.003   0.001   0.000
 -0.014   0.003   0.003 -72.729  -0.002   0.003 -63.426  -0.003
  0.035  -0.005  -0.002  -0.002 -72.735  -0.004  -0.003 -63.428
  0.019  -0.002   0.003   0.003  -0.004 -72.730   0.003  -0.004
 -0.012   0.002   0.001 -63.426  -0.003   0.003 -55.361  -0.004
  0.030  -0.004   0.000  -0.003 -63.428  -0.004  -0.004 -55.360
  0.016  -0.001   0.003   0.003  -0.004 -63.427   0.003  -0.003
 -0.008   0.000  -0.005   8.887   0.013  -0.006   5.286   0.014
  0.016  -0.003   0.016   0.013   8.847  -0.002   0.014   5.244
  0.006  -0.004   0.009  -0.006  -0.002   8.893  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.017   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.011   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.016   0.032  -0.001   0.014
 -0.000  -0.001   0.002   0.014  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.011  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.010   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.006  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.010   0.000  -0.009  -0.009   0.000
 -0.007  -0.004   0.003   0.003  -0.000  -0.000   0.001  -0.000
  0.019   0.009  -0.006   0.002  -0.003  -0.000  -0.001  -0.003
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.001   0.002   0.001   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.002  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.067  -0.079   0.004  -0.072   0.085  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.067  -0.000   1.982  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.079   0.000  -0.022   2.037   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.004   0.000  -0.003   0.010   1.976   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.018  -0.005   0.001   0.017
  0.001  -0.072   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.018  -0.046  -0.026   0.005
 -0.001   0.085  -0.000   0.023  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.033   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.019   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.018  -0.018   0.006   0.019   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036   0.000   0.042   0.030  -0.005  -0.046  -0.033   0.006   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.024  -0.015   0.001  -0.026   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.011  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   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  -0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
  0.000   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   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.964  -0.001   0.080  -0.118  -0.011  -0.087   0.129   0.012   0.002  -0.004  -0.000   0.021  -0.035   0.066   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.080  -0.000   0.004  -0.009  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.016  -0.004  -0.004
 -0.000  -0.118   0.000  -0.009   0.011   0.001   0.010  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.036   0.002
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.087   0.000  -0.007   0.010   0.002   0.011  -0.013  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.129  -0.000   0.010  -0.018  -0.001  -0.013   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.035   0.000  -0.016   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.066  -0.000  -0.004  -0.036   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.002  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   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   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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      0.0048: real time      0.0049
    FORNL :  cpu time      0.2617: real time      0.2623
    STRESS:  cpu time      2.7715: real time      2.7791
    FORCOR:  cpu time      0.4464: real time      0.4477
    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   965.03299   965.03299   965.03299
  Ewald   -1927.18170  -252.10647 -2026.94739   652.69257  -282.32588   119.50151
  Hartree 21337.23252 22848.60733 21093.76296   588.10042  -268.04716    41.45570
  E(xc)   -4581.41769 -4581.56004 -4580.79329     0.31256    -0.15567     0.25523
  Local  -34766.94083-37954.25464-34420.26423 -1242.52930   554.10512  -157.51632
  n-local   422.94966   427.39161   414.26160    -3.16686     9.63616     2.59458
  augment  3759.27689  3759.33481  3759.92001     0.65378    -0.39353     0.35465
  Kinetic 14792.59105 14789.07400 14796.58458     3.88586   -12.69160    -6.59080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.54289     1.51959     1.55723    -0.05098     0.12744     0.05455
  in kB       1.04216     1.02642     1.05185    -0.03444     0.08608     0.03685
  external pressure =        1.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.98
      direct lattice vectors                 reciprocal lattice vectors
    13.705743100  0.078729949  0.025368835     0.072722068  0.041906378 -0.000365232
    -6.790788549 11.784727816  0.041257415    -0.000485048  0.084577582 -0.000427581
     0.030769431  0.074175949 14.637443114    -0.000124671 -0.000311022  0.068319781

  length of vectors
    13.705992701 13.601335264 14.637663397     0.083933170  0.084580054  0.068320603


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.676E+03 0.349E+03 -.906E+03   0.677E+03 -.352E+03 0.910E+03   -.448E+00 0.270E+01 -.420E+01
   -.750E+02 0.126E+03 -.283E+03   0.782E+02 -.120E+03 0.285E+03   -.317E+01 -.565E+01 -.149E+01
   -.283E+03 0.207E+03 -.878E+02   0.288E+03 -.198E+03 0.902E+02   -.546E+01 -.807E+01 -.238E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.519E+01 0.817E+01 0.196E+01
   0.202E+03 -.179E+03 0.239E+03   -.206E+03 0.173E+03 -.241E+03   0.321E+01 0.598E+01 0.167E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.289E+01 0.749E+01 -.181E+01
   0.311E+03 -.966E+02 0.303E+03   -.314E+03 0.912E+02 -.301E+03   0.294E+01 0.541E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.325E+03   -.295E+01 -.570E+01 0.228E+01
   -.311E+03 0.149E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.298E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.731E+02   0.178E+03 0.994E+02 -.723E+02   0.276E+00 0.162E+01 -.810E+00
   0.287E+03 -.439E+02 0.112E+03   -.287E+03 0.435E+02 -.111E+03   -.166E+00 0.454E+00 -.574E+00
   -.555E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.150E+03   0.284E+03 -.428E+02 0.149E+03   0.231E+00 -.414E+00 0.767E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.343E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.782E+00 -.141E+01 0.101E+01
   -.516E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.210E+01 0.329E+01
   -.141E+03 -.313E+03 0.290E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.380E+01 -.771E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.933E+00 -.758E+01
   0.121E+02 0.361E+03 0.268E+03   -.136E+02 -.353E+03 -.269E+03   0.153E+01 -.812E+01 0.998E+00
   -.204E+02 -.332E+03 -.257E+03   0.217E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.129E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.254E+01 -.615E+00 0.748E+01
   0.471E+01 -.324E+03 -.104E+03   0.125E+01 0.321E+03 0.107E+03   -.597E+01 0.246E+01 -.300E+01
   0.338E+03 0.210E+03 0.895E+01   -.341E+03 -.206E+03 -.165E+02   0.374E+01 -.371E+01 0.760E+01
   -.155E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.187E+00 -.562E+00 -.310E+00
   -.192E+02 -.108E+03 -.133E+03   0.194E+02 0.107E+03 0.138E+03   -.192E+00 0.149E+01 -.464E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.347E+02 0.110E+03   0.355E+01 0.363E+00 0.256E+01
   0.133E+03 0.713E+02 -.262E+02   -.135E+03 -.699E+02 0.222E+02   0.238E+01 -.148E+01 0.423E+01
   0.110E+03 -.869E+01 -.598E+02   -.108E+03 0.106E+02 0.570E+02   -.180E+01 -.206E+01 0.291E+01
   -.182E+02 -.190E+03 -.226E+02   0.194E+02 0.190E+03 0.268E+02   -.134E+01 0.312E+00 -.441E+01
   -.974E+02 0.741E+02 -.828E+02   0.968E+02 -.738E+02 0.824E+02   0.671E+00 -.350E+00 0.431E+00
   0.881E+02 0.119E+03 0.128E+03   -.895E+02 -.118E+03 -.132E+03   0.152E+01 -.839E+00 0.439E+01
   -.139E+03 -.216E+02 0.744E+02   0.141E+03 0.200E+02 -.706E+02   -.241E+01 0.169E+01 -.399E+01
   0.987E+01 0.134E+03 0.130E+03   -.101E+02 -.132E+03 -.135E+03   0.236E+00 -.158E+01 0.463E+01
   0.125E+02 0.991E+02 0.622E+02   -.126E+02 -.997E+02 -.626E+02   0.884E-01 0.591E+00 0.376E+00
   -.150E+03 -.428E+02 0.109E+03   0.154E+03 0.433E+02 -.107E+03   -.358E+01 -.504E+00 -.265E+01
   0.956E+02 -.681E+02 0.649E+02   -.950E+02 0.678E+02 -.647E+02   -.708E+00 0.330E+00 -.212E+00
   -.869E+02 0.147E+02 0.333E+02   0.852E+02 -.165E+02 -.305E+02   0.180E+01 0.188E+01 -.296E+01
   -.161E+03 0.188E+02 -.228E+03   0.164E+03 -.435E+02 0.244E+03   -.310E+01 0.247E+02 -.157E+02
   -.138E+03 0.136E+02 -.306E+03   0.139E+03 -.422E+02 0.322E+03   -.897E+00 0.287E+02 -.163E+02
   0.202E+03 -.143E+03 -.353E+03   -.194E+03 0.155E+03 0.378E+03   -.782E+01 -.119E+02 -.259E+02
   -.248E+03 -.245E+02 0.244E+03   0.269E+03 0.257E+02 -.251E+03   -.213E+02 -.123E+01 0.704E+01
   0.220E+03 -.584E+02 0.276E+03   -.225E+03 0.866E+02 -.288E+03   0.475E+01 -.283E+02 0.118E+02
   0.130E+03 -.992E+02 -.212E+03   -.120E+03 0.116E+03 0.232E+03   -.101E+02 -.165E+02 -.208E+02
   -.781E+02 -.139E+03 0.113E+03   0.106E+03 0.129E+03 -.113E+03   -.278E+02 0.959E+01 0.667E+00
   0.482E+02 -.201E+03 -.267E+03   -.276E+02 0.216E+03 0.289E+03   -.207E+02 -.155E+02 -.220E+02
   0.162E+03 -.115E+02 0.212E+03   -.165E+03 0.359E+02 -.228E+03   0.275E+01 -.245E+02 0.160E+02
   0.128E+03 -.504E+01 0.308E+03   -.129E+03 0.338E+02 -.325E+03   0.847E+00 -.288E+02 0.167E+02
   -.149E+03 -.418E+02 -.479E+02   0.154E+03 0.134E+02 0.594E+02   -.521E+01 0.284E+02 -.115E+02
   -.205E+03 0.273E+02 0.159E+03   0.225E+03 -.247E+02 -.157E+03   -.194E+02 -.270E+01 -.216E+01
   0.226E+03 -.355E+02 -.175E+03   -.246E+03 0.328E+02 0.175E+03   0.199E+02 0.269E+01 0.122E+00
   -.160E+03 0.160E+03 0.265E+03   0.150E+03 -.175E+03 -.286E+03   0.105E+02 0.156E+02 0.203E+02
   0.196E+03 0.754E+01 -.184E+03   -.217E+03 -.876E+01 0.191E+03   0.211E+02 0.124E+01 -.631E+01
   -.275E+02 0.207E+03 0.248E+03   0.657E+01 -.223E+03 -.270E+03   0.209E+02 0.160E+02 0.217E+02
   0.830E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.951E+01 0.568E+00
   -.189E+03 0.128E+03 0.336E+03   0.182E+03 -.140E+03 -.361E+03   0.713E+01 0.121E+02 0.255E+02
   -.189E+03 -.292E+03 0.905E+02   0.182E+03 0.323E+03 -.836E+02   0.721E+01 -.309E+02 -.688E+01
   -.170E+03 -.282E+03 0.191E+02   0.162E+03 0.315E+03 -.137E+02   0.768E+01 -.334E+02 -.544E+01
   0.399E+03 -.627E+02 -.370E+02   -.427E+03 0.491E+02 0.510E+02   0.277E+02 0.136E+02 -.140E+02
   -.223E+03 0.301E+03 -.140E+03   0.235E+03 -.313E+03 0.152E+03   -.120E+02 0.119E+02 -.120E+02
   -.977E+02 -.378E+03 0.184E+03   0.827E+02 0.408E+03 -.184E+03   0.150E+02 -.293E+02 -.418E-01
   0.387E+03 -.159E+03 0.223E+02   -.414E+03 0.159E+03 -.546E+01   0.269E+02 -.612E+00 -.169E+02
   -.173E+03 0.182E+03 -.207E+03   0.181E+03 -.192E+03 0.219E+03   -.812E+01 0.909E+01 -.119E+02
   0.400E+03 -.209E+03 0.532E+02   -.431E+03 0.207E+03 -.425E+02   0.311E+02 0.236E+01 -.107E+02
   -.589E+02 0.276E+03 0.413E+02   0.790E+02 -.279E+03 -.265E+02   -.202E+02 0.279E+01 -.149E+02
   0.200E+03 -.314E+03 0.159E+03   -.213E+03 0.326E+03 -.170E+03   0.122E+02 -.121E+02 0.112E+02
   -.338E+03 0.218E+03 -.102E+03   0.369E+03 -.216E+03 0.904E+02   -.313E+02 -.176E+01 0.117E+02
   0.176E+03 -.212E+03 0.178E+03   -.184E+03 0.220E+03 -.190E+03   0.718E+01 -.809E+01 0.126E+02
   0.561E+02 -.270E+03 -.520E+02   -.767E+02 0.273E+03 0.373E+02   0.206E+02 -.376E+01 0.148E+02
   -.409E+03 0.580E+02 0.218E+02   0.436E+03 -.442E+02 -.357E+02   -.278E+02 -.138E+02 0.140E+02
   -.392E+03 0.224E+03 0.198E+02   0.419E+03 -.224E+03 -.365E+02   -.267E+02 0.157E+00 0.168E+02
   0.255E+03 0.331E+03 -.274E+02   -.241E+03 -.361E+03 0.269E+02   -.138E+02 0.301E+02 0.507E+00
   0.169E+03 0.289E+03 -.116E+03   -.161E+03 -.321E+03 0.111E+03   -.771E+01 0.314E+02 0.571E+01
   0.164E+03 0.317E+03 -.442E+02   -.156E+03 -.350E+03 0.393E+02   -.811E+01 0.331E+02 0.489E+01
   0.682E+02 -.142E+03 -.331E+03   -.463E+02 0.148E+03 0.355E+03   -.219E+02 -.611E+01 -.242E+02
   0.398E+02 -.220E+03 -.362E+03   -.163E+02 0.232E+03 0.382E+03   -.235E+02 -.121E+02 -.203E+02
   0.835E+02 0.101E+03 -.332E+03   -.942E+02 -.799E+02 0.349E+03   0.107E+02 -.214E+02 -.178E+02
   -.144E+02 0.250E+03 0.357E+03   -.936E+01 -.264E+03 -.381E+03   0.238E+02 0.143E+02 0.246E+02
   -.107E+03 -.137E+03 0.274E+03   0.122E+03 0.115E+03 -.287E+03   -.151E+02 0.218E+02 0.134E+02
   0.150E+03 0.201E+03 -.139E+03   -.166E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.110E+02
   -.709E+02 0.126E+03 0.306E+03   0.496E+02 -.133E+03 -.331E+03   0.213E+02 0.648E+01 0.245E+02
   0.141E+03 0.123E+03 -.210E+03   -.161E+03 -.108E+03 0.221E+03   0.200E+02 -.149E+02 -.108E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.869E+02 -.180E+03   -.199E+02 0.152E+02 0.958E+01
   -.108E+03 -.114E+03 0.321E+03   0.120E+03 0.935E+02 -.338E+03   -.118E+02 0.209E+02 0.172E+02
   0.955E+01 -.317E+03 -.266E+03   0.142E+02 0.331E+03 0.291E+03   -.238E+02 -.140E+02 -.241E+02
   -.512E+02 0.244E+03 0.359E+03   0.278E+02 -.256E+03 -.380E+03   0.235E+02 0.119E+02 0.208E+02
   0.227E+03 -.801E+02 0.407E+03   -.239E+03 0.776E+02 -.429E+03   0.122E+02 0.250E+01 0.223E+02
   -.146E+03 0.326E+02 -.437E+03   0.156E+03 -.307E+02 0.456E+03   -.102E+02 -.182E+01 -.193E+02
   0.192E+03 -.741E+02 0.414E+03   -.201E+03 0.716E+02 -.434E+03   0.936E+01 0.252E+01 0.208E+02
   0.188E+03 -.196E+02 0.282E+03   -.184E+03 0.401E+02 -.305E+03   -.344E+01 -.205E+02 0.226E+02
   -.187E+03 0.238E+02 -.301E+03   0.184E+03 -.438E+02 0.325E+03   0.365E+01 0.201E+02 -.232E+02
   -.254E+03 0.105E+03 -.383E+03   0.266E+03 -.103E+03 0.406E+03   -.120E+02 -.233E+01 -.231E+02
   0.132E+03 -.238E+03 -.957E+02   -.136E+03 0.250E+03 0.754E+02   0.399E+01 -.125E+02 0.204E+02
   0.135E+03 -.255E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.639E+01 -.157E+02 0.742E+01
   0.147E+03 0.277E+03 -.729E+02   -.147E+03 -.293E+03 0.471E+02   0.381E+00 0.168E+02 0.259E+02
   -.463E+03 -.624E+02 0.530E+02   0.487E+03 0.568E+02 -.601E+02   -.241E+02 0.566E+01 0.714E+01
   0.166E+03 0.388E+03 0.347E+02   -.170E+03 -.415E+03 -.580E+02   0.370E+01 0.278E+02 0.233E+02
   0.102E+03 0.276E+03 -.355E+02   -.102E+03 -.300E+03 0.124E+02   -.169E+00 0.233E+02 0.231E+02
   -.380E+03 0.857E+02 -.105E+03   0.406E+03 -.943E+02 0.864E+02   -.257E+02 0.864E+01 0.183E+02
   -.440E+03 0.640E+02 0.122E+03   0.458E+03 -.695E+02 -.129E+03   -.180E+02 0.552E+01 0.706E+01
   0.939E+02 -.328E+03 -.140E+03   -.942E+02 0.345E+03 0.132E+03   0.307E+00 -.165E+02 0.832E+01
   0.412E+03 -.587E+02 -.111E+03   -.430E+03 0.633E+02 0.118E+03   0.180E+02 -.467E+01 -.727E+01
   0.233E+02 0.302E+03 0.172E+03   -.239E+02 -.320E+03 -.164E+03   0.565E+00 0.181E+02 -.823E+01
   0.538E+03 -.845E+02 -.983E+01   -.563E+03 0.923E+02 0.164E+02   0.244E+02 -.784E+01 -.655E+01
   0.373E+03 -.642E+02 0.765E+02   -.398E+03 0.716E+02 -.582E+02   0.251E+02 -.738E+01 -.183E+02
   -.129E+03 0.232E+03 0.719E+02   0.132E+03 -.244E+03 -.515E+02   -.311E+01 0.120E+02 -.205E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.628E+01 0.150E+02 -.768E+01
   -.186E+03 -.339E+03 -.143E+01   0.192E+03 0.365E+03 0.251E+02   -.533E+01 -.263E+02 -.237E+02
   -.847E+02 -.295E+03 -.405E+01   0.844E+02 0.320E+03 0.265E+02   0.350E+00 -.249E+02 -.225E+02
   -.150E+03 -.295E+03 0.886E+02   0.150E+03 0.313E+03 -.627E+02   0.157E+00 -.172E+02 -.259E+02
 -----------------------------------------------------------------------------------------------
   0.198E+01 -.484E+01 0.285E+01   0.739E-12 0.108E-11 0.561E-12   -.240E+01 0.515E+01 -.303E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04468      4.56148      9.34093        -0.002398      0.037345     -0.008684
      1.56081      5.22296     11.33339        -0.006641      0.006336      0.018307
      8.39878      1.30554      6.43550        -0.006419     -0.010335     -0.005638
     -1.48940     10.64670      8.26816         0.010330      0.010256      0.004495
      5.39032      6.68706      3.31748        -0.001007     -0.011034     -0.014117
     -2.99969      7.98728      8.15934         0.003095      0.014941     -0.002269
      3.75947      4.07312      3.37915         0.019570      0.020677     -0.008680
      3.18172      7.86000     11.28380        -0.019297     -0.016838     -0.004168
      9.92824      3.94084      6.55484        -0.009857     -0.007319      0.001174
     -3.63486     11.82992     13.14858         0.006194     -0.003012     -0.005504
     -1.51158      2.74901     13.05615        -0.003183      0.003136     -0.014821
      5.38373      9.17081     13.18648         0.002582      0.000706      0.006929
      8.45770      9.18741      1.64731         0.005356      0.000164      0.015138
      1.57197      2.75811      1.45712        -0.001003     -0.005789     -0.005361
     10.58285      0.09834      1.55262         0.001838     -0.012081      0.009581
     -1.50656      5.25505      8.20154         0.002808     -0.007127     -0.000987
      3.14683      7.84223      8.25572        -0.003865      0.004701     -0.005393
      9.97324      3.90899      3.40510         0.000539      0.000717     -0.005161
      5.28313      1.32026      3.44073         0.006369      0.006780      0.005749
      1.66272     10.61266     11.25987        -0.002152     -0.001412     -0.002356
     -3.01781      8.02092     11.31144        -0.005794      0.005274      0.000517
      8.43480      6.68287      6.50196        -0.008304      0.011679      0.004375
      3.73733      4.08650      6.38610         0.014075      0.004047      0.031612
     -1.48996      2.67947      1.61944        -0.000461      0.000109      0.002159
     -1.41767     10.71343     11.39766         0.013877      0.016424      0.004616
     -1.45608      5.28481     11.40558         0.004913     -0.010777      0.004121
      5.34124      1.29576      6.48634         0.008835     -0.013307      0.013384
      5.40363      9.14734      1.67294         0.000197     -0.011525      0.012781
      5.38115      6.75041      6.44612        -0.002584     -0.002935     -0.017202
     -3.68456     11.77326      1.55933        -0.008789     -0.016765      0.002146
      1.52481      5.16100      8.21715        -0.000265      0.002759      0.002399
      1.57430     10.63315      8.18997        -0.003421      0.011999     -0.005152
      8.36097      1.23455      3.29954        -0.003645     -0.004092     -0.001990
      8.44617      9.24390     13.08188        -0.001854      0.001562      0.001595
      8.41534      6.65510      3.30118         0.001038      0.004117     -0.014068
     10.63480      0.15557     13.12509        -0.010290     -0.001732     -0.010408
      1.53927      2.78315     12.99911         0.000446      0.009426     -0.013075
     11.73378      1.33300      1.95806        -0.004623     -0.019413      0.010007
     -1.87694      9.31252     11.73011        -0.008904     -0.026188      0.007687
      0.03930      5.46401     11.87389         0.006253      0.002363      0.005470
     -1.80777      6.92751      7.99079         0.013174     -0.003278     -0.001867
      1.93238      6.60637      7.97621         0.007784      0.020007     -0.004561
      6.83078      1.57846      6.84796        -0.013077      0.003209      0.002775
      4.93475     10.87274     13.17662         0.027044     -0.017148      0.009595
      6.80690      9.48814      2.15717         0.014012      0.002368      0.008922
     -4.77362     10.58679     12.73519         0.005386      0.020670     -0.012512
      8.82348      2.63343      2.96237         0.004966      0.014740     -0.007221
      4.98193      5.29766      6.70653        -0.015526     -0.038615      0.022875
      4.94027      2.97904      3.48881         0.008703     -0.006637      0.008431
      1.99453      8.95036     11.24758        -0.007108     -0.001890     -0.007132
      0.07633     10.37867      7.84993        -0.005283     -0.004279     -0.008498
      8.73956      5.00971      6.69755        -0.010664      0.003203     -0.001144
      0.13286      2.43307     12.53102        -0.012918     -0.004255     -0.006279
      2.01403      1.05416      1.46418        -0.019891      0.014272     -0.007664
      6.92661      6.45843      2.81588        -0.008478     -0.005363     -0.007291
     11.34451      3.78272      2.34729        -0.013500      0.014226      0.010250
     -2.27882     11.76855     12.05953        -0.013589      0.013329      0.008598
     -2.06449      4.16936     12.23782        -0.004089     -0.013287      0.014179
     11.14658      4.20297      7.53519         0.012110      0.002884      0.010793
      4.35823      7.71932      7.00492        -0.024043      0.025295      0.007255
      4.84161      0.27077      7.53168        -0.002826      0.013296     -0.004523
      4.29489      8.18360     12.36815         0.015511      0.009212      0.014065
      4.82341      8.03341      2.59436        -0.007365      0.004434      0.004062
      4.23287      0.37295      2.45891         0.007969      0.008884      0.007243
     -4.23115      7.73132      7.19144        -0.012751     -0.002247     -0.011116
      2.12451      3.87332     12.05585         0.009805     -0.011724      0.000452
      2.67721      3.72303      2.27591        -0.009828     -0.011397     -0.000526
      2.70583     11.57657     12.23093         0.003836     -0.004798     -0.000063
      9.02110      7.77209      2.46871         0.000155      0.008449     -0.013514
      2.06570     11.67481      7.15841         0.004986     -0.003540     -0.006116
      2.52784      4.18143      7.63416         0.022994     -0.022217     -0.009268
     -4.37756      8.13184     12.38197         0.017738     -0.018768     -0.012591
      9.23136      0.17682      2.65072         0.010909     -0.014377     -0.007609
     -0.05221      2.82920      2.08575         0.020056     -0.001062      0.008442
      0.02626     10.93469     11.77779         0.003361      0.001413      0.004874
     -2.15725      6.57374     11.73932        -0.006436      0.019564      0.006274
      0.14613      4.88981      7.68398        -0.031983     -0.003815     -0.005745
      2.34019      9.37346      7.94197         0.017673     -0.027051     -0.006094
      4.54353      2.54597      6.67247        -0.014473      0.019321      0.001922
      7.01753      9.08986     12.59072        -0.021387     -0.002617     -0.010511
      4.48307     10.32658      1.85860        -0.022574      0.025313     -0.000027
      2.45581      1.59633     12.85112         0.013853     -0.010138     -0.001103
      9.13672      5.37276      2.98382         0.005861     -0.020603     -0.003272
      6.75776      7.02691      6.98265         0.041460      0.013507      0.009319
      6.92021      1.01089      2.90658        -0.015900     -0.002646     -0.005997
     -2.38092      9.47930      7.73783        -0.013801     -0.020220     -0.010932
      2.48780      6.43008     11.71841         0.013381      0.015603      0.002663
      4.47681      5.47900      2.90564        -0.016960     -0.025054     -0.011297
     11.22472      1.47120     12.63353         0.014192      0.026624     -0.008784
     -4.28157     10.46761      2.07216        -0.002491     -0.012614      0.008944
      9.29322      2.46064      6.98617         0.012437      0.017320      0.008560
     -1.58428      2.92741      0.11633        -0.002720     -0.003441     -0.012098
     -1.55530     10.95145      9.85348        -0.000923      0.000084     -0.007680
     -1.45719      4.92723      9.94675         0.004116     -0.005899     -0.021376
      3.80863      7.69416      9.81044         0.013066     -0.011025     -0.009327
      5.25352      0.68355      5.10873        -0.001336     -0.010387     -0.015629
      5.40838      8.62713      0.25340         0.000853     -0.017011     -0.029009
     -3.10964     11.56882      0.14991         0.009798     -0.008286     -0.016774
     10.40436      3.77542      5.03078         0.004785     -0.006243     -0.007610
      5.38732      7.00556      4.90386        -0.005106     -0.003214      0.015608
     -3.46369      8.13086      9.68848        -0.002222      0.006048      0.010048
      1.52062      4.87753      9.75439        -0.001381     -0.003686     -0.016757
      3.10377      4.29649      4.82990        -0.006273      0.014786      0.006156
     10.07372      0.33130     14.54435        -0.007632      0.011226      0.018395
      8.51872      9.01077     14.58796         0.001141      0.002289      0.005937
      8.48018      1.00948      4.84750         0.000986     -0.001760      0.003043
      1.70688     11.20915      9.57750         0.000193      0.012161      0.013610
      1.53216      3.33710     14.40715         0.002413      0.012994      0.028674
      8.39647      7.02299      4.75731        -0.005736      0.010028      0.028345
 -----------------------------------------------------------------------------------
    total drift:                               -0.416173      0.306962     -0.174805


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.64000027 eV

  energy  without entropy=    -1008.64000027  energy(sigma->0) =    -1008.64000027
 
 d Force = 0.3256385E-04[ 0.548E-04, 0.104E-04]  d Energy = 0.1677871E-03-0.135E-03
 d Force = 0.1327940E+01[ 0.133E+01, 0.133E+01]  d Ewald  = 0.1165543E+01 0.162E+00


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


    POTLOK:  cpu time      2.3075: real time      2.3138


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


 stress matrix after NEB project (eV)
      1.54289     -0.04735      0.05455
     -0.05098      1.51959      0.12509
      0.05443      0.12744      1.55723
  FORCES: max atom, RMS     0.047492    0.020420
  FORCE total and by dimension    0.213186    0.041460
  Stress total and by dimension    2.675313    1.557232


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45373.55 KBytes
  max/ min on nodes  :       1595.74        993.90

    ORTHCH:  cpu time      0.1718: real time      0.1722
    POTLOK:  cpu time      2.2974: real time      2.3039
    EDDIAG:  cpu time      0.4969: real time      0.4982
     LOOP+:  cpu time     53.0675: real time     53.2223


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      3.0351: real time      3.0436
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0423: real time      3.0509

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1374949E-03  (-0.3191421E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3602898 magnetization      -0.0674039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65274.93731280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68542889
  PAW double counting   =     84537.54105209   -91970.94906834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.72256119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64013525 eV

  energy without entropy =    -1008.64013525  energy(sigma->0) =    -1008.64013525


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




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


    TRIAL :  cpu time      2.9152: real time      2.9233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9165: real time      2.9247

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.6715438E-04  (-0.6715385E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3602898 magnetization      -0.0674039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65274.93731280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68542889
  PAW double counting   =     84537.54105209   -91970.94906834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.72262835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64020241 eV

  energy without entropy =    -1008.64020241  energy(sigma->0) =    -1008.64020241


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




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


    TRIAL :  cpu time      2.4306: real time      2.4377
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4316: real time      2.4391

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.6438946E-05  (-0.6439154E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3602898 magnetization      -0.0674039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65274.93731280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68542889
  PAW double counting   =     84537.54105209   -91970.94906834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.72263479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64020885 eV

  energy without entropy =    -1008.64020885  energy(sigma->0) =    -1008.64020885


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




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


    TRIAL :  cpu time      1.8342: real time      1.8392
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8352: real time      1.8405

 eigenvalue-minimisations  :  1490
 total energy-change (2. order) :-0.6430346E-06  (-0.6433336E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3602898 magnetization      -0.0674039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65274.93731280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68542889
  PAW double counting   =     84537.54105209   -91970.94906834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.72263543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64020949 eV

  energy without entropy =    -1008.64020949  energy(sigma->0) =    -1008.64020949


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7087: real time      1.7136
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1529: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      1.8629: real time      1.8685

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2210727E-06  (-0.2212381E-06)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3562339 magnetization      -0.0672558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65274.93731280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68542889
  PAW double counting   =     84537.54105209   -91970.94906834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.72263565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64020971 eV

  energy without entropy =    -1008.64020971  energy(sigma->0) =    -1008.64020971


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4681
    SETDIJ:  cpu time      1.8131: real time      1.8181
    TRIAL :  cpu time      1.8397: real time      1.8450
    CORREC:  cpu time      3.1594: real time      3.1685
    CHARGE:  cpu time      0.1877: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time      7.4681: real time      7.4894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1155212E-03  (-0.4039884E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3547422 magnetization      -0.0672989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65277.95525448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.82927055
  PAW double counting   =     84532.13262658   -91965.59793481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.79112813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64009419 eV

  energy without entropy =    -1008.64009419  energy(sigma->0) =    -1008.64009419


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




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


    POTLOK:  cpu time      0.4944: real time      0.4958
    SETDIJ:  cpu time      1.8308: real time      1.8357
    TRIAL :  cpu time      1.8550: real time      1.8606
    CORREC:  cpu time      3.2256: real time      3.2348
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5654: real time      7.5870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4975467E-04  (-0.4901022E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3553125 magnetization      -0.0672955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65277.60085258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81453697
  PAW double counting   =     84531.77414038   -91965.08591052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.28438431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64014395 eV

  energy without entropy =    -1008.64014395  energy(sigma->0) =    -1008.64014395


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4847: real time      0.4861
    SETDIJ:  cpu time      1.8438: real time      1.8489
    TRIAL :  cpu time      1.8362: real time      1.8417
    CORREC:  cpu time      3.2167: real time      3.2258
    EDDIAG:  cpu time      0.5040: real time      0.5054
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      8.0478: real time      8.0709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721790E-05  (-0.2135750E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3550751 magnetization      -0.0673072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.89483227
  Ewald energy   TEWEN  =     -4207.42934777
  -Hartree energ DENC   =    -65277.47060526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80617034
  PAW double counting   =     84531.87623538   -91965.21617123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.37810200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64014667 eV

  energy without entropy =    -1008.64014667  energy(sigma->0) =    -1008.64014667


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


  average scaling for gradient   0.8832


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.9086       2 -53.8074       3 -54.1923       4 -54.1819       5 -53.8371
       6 -51.7209       7 -51.9877       8 -51.9939       9 -51.7087      10-105.9675
      11-105.8509      12-105.4100      13-105.8607      14-105.3919      15-106.0001
      16-104.7586      17-105.6746      18-105.3476      19-105.7009      20-105.6802
      21-105.3178      22-104.8085      23-105.7058      24 -84.8761      25 -85.4665
      26 -85.1747      27 -86.0615      28 -85.4033      29 -85.3002      30 -85.0124
      31 -85.2380      32 -86.0621      33 -85.4988      34 -84.8704      35 -85.2031
      36 -85.0069      37 -85.3838      38-125.2810      39-125.4703      40-126.1869
      41-123.5449      42-125.4181      43-126.8277      44-125.2241      45-125.5473
      46-125.2726      47-125.4899      48-125.5570      49-124.0169      50-123.9961
      51-126.8284      52-123.5447      53-125.5307      54-125.2288      55-126.2188
      56-125.0375      57-125.5275      58-125.3292      59-123.4678      60-125.3977
      61-126.7496      62-123.8633      63-126.2538      64-125.3531      65-123.4932
      66-126.2160      67-123.8828      68-125.3342      69-125.3476      70-126.7508
      71-125.4200      72-125.0305      73-125.5733      74-125.0351      75-125.4982
      76-125.2975      77-125.0467      78-125.9532      79-125.9556      80-125.0402
      81-125.6358      82-125.6291      83-125.3281      84-125.1033      85-125.5185
      86-125.0878      87-125.0658      88-125.0700      89-125.2386      90-125.2516
      91-125.0847      92-125.2776      93-126.5768      94-125.1488      95-123.8958
      96-125.9049      97-125.4144      98-125.2939      99-123.6870     100-126.3265
     101-123.6795     102-126.2846     103-123.8946     104-125.3077     105-125.2810
     106-126.6001     107-125.9175     108-125.4095     109-125.1674
 
 
 
 E-fermi :   0.6328     XC(G=0):  -6.5072     alpha+bet : -5.9280

 Fermi energy:         0.6327899714

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1391      1.00000
      2    -140.1295      1.00000
      3    -139.7829      1.00000
      4    -139.7524      1.00000
      5    -137.9290      1.00000
      6    -137.9235      1.00000
      7    -137.6545      1.00000
      8    -137.6418      1.00000
      9    -113.1470      1.00000
     10    -106.8253      1.00000
     11    -106.7920      1.00000
     12    -106.6840      1.00000
     13    -106.6742      1.00000
     14    -106.5308      1.00000
     15    -106.5249      1.00000
     16    -106.5044      1.00000
     17    -106.4984      1.00000
     18    -106.2337      1.00000
     19    -106.2156      1.00000
     20    -106.1708      1.00000
     21    -106.1412      1.00000
     22    -105.6311      1.00000
     23    -105.5822      1.00000
     24     -94.3892      1.00000
     25     -94.3800      1.00000
     26     -94.3733      1.00000
     27     -94.3622      1.00000
     28     -94.3079      1.00000
     29     -94.2977      1.00000
     30     -94.0265      1.00000
     31     -94.0112      1.00000
     32     -93.9943      1.00000
     33     -93.9833      1.00000
     34     -93.9632      1.00000
     35     -93.9320      1.00000
     36     -92.1744      1.00000
     37     -92.1683      1.00000
     38     -92.1341      1.00000
     39     -92.1296      1.00000
     40     -92.1243      1.00000
     41     -92.1151      1.00000
     42     -91.9137      1.00000
     43     -91.9000      1.00000
     44     -91.8519      1.00000
     45     -91.8429      1.00000
     46     -91.8400      1.00000
     47     -91.8305      1.00000
     48     -69.0939      1.00000
     49     -69.0811      1.00000
     50     -69.0613      1.00000
     51     -66.5652      1.00000
     52     -66.5530      1.00000
     53     -66.5438      1.00000
     54     -66.5310      1.00000
     55     -66.5189      1.00000
     56     -66.5125      1.00000
     57     -66.4262      1.00000
     58     -66.4161      1.00000
     59     -66.4152      1.00000
     60     -66.4081      1.00000
     61     -66.3967      1.00000
     62     -66.3864      1.00000
     63     -66.2853      1.00000
     64     -66.2801      1.00000
     65     -66.2712      1.00000
     66     -66.2607      1.00000
     67     -66.2566      1.00000
     68     -66.2492      1.00000
     69     -66.2402      1.00000
     70     -66.2350      1.00000
     71     -66.2236      1.00000
     72     -66.2203      1.00000
     73     -66.2026      1.00000
     74     -66.1918      1.00000
     75     -65.9904      1.00000
     76     -65.9708      1.00000
     77     -65.9675      1.00000
     78     -65.9551      1.00000
     79     -65.9266      1.00000
     80     -65.9260      1.00000
     81     -65.9102      1.00000
     82     -65.9051      1.00000
     83     -65.8960      1.00000
     84     -65.8754      1.00000
     85     -65.8667      1.00000
     86     -65.8378      1.00000
     87     -65.4020      1.00000
     88     -65.3613      1.00000
     89     -65.3505      1.00000
     90     -65.3153      1.00000
     91     -65.3128      1.00000
     92     -65.2674      1.00000
     93     -25.6454      1.00000
     94     -25.3361      1.00000
     95     -24.9428      1.00000
     96     -24.9270      1.00000
     97     -24.9032      1.00000
     98     -24.8421      1.00000
     99     -24.6761      1.00000
    100     -24.6364      1.00000
    101     -24.5281      1.00000
    102     -24.4994      1.00000
    103     -24.2871      1.00000
    104     -24.2766      1.00000
    105     -24.1673      1.00000
    106     -24.1468      1.00000
    107     -23.8884      1.00000
    108     -23.3158      1.00000
    109     -23.2836      1.00000
    110     -23.1359      1.00000
    111     -23.1120      1.00000
    112     -22.9259      1.00000
    113     -22.8422      1.00000
    114     -22.8186      1.00000
    115     -22.6493      1.00000
    116     -22.6416      1.00000
    117     -22.5723      1.00000
    118     -22.5435      1.00000
    119     -22.4783      1.00000
    120     -22.4470      1.00000
    121     -22.3481      1.00000
    122     -22.3014      1.00000
    123     -22.2241      1.00000
    124     -22.2062      1.00000
    125     -22.1963      1.00000
    126     -22.1762      1.00000
    127     -22.1336      1.00000
    128     -22.1281      1.00000
    129     -22.1099      1.00000
    130     -22.0321      1.00000
    131     -22.0015      1.00000
    132     -21.9874      1.00000
    133     -21.9651      1.00000
    134     -21.9573      1.00000
    135     -21.9521      1.00000
    136     -21.9490      1.00000
    137     -21.9357      1.00000
    138     -21.9161      1.00000
    139     -21.8996      1.00000
    140     -21.8803      1.00000
    141     -21.8488      1.00000
    142     -21.8364      1.00000
    143     -21.8027      1.00000
    144     -21.7939      1.00000
    145     -21.7729      1.00000
    146     -21.7598      1.00000
    147     -21.7194      1.00000
    148     -21.7166      1.00000
    149     -21.6962      1.00000
    150     -21.6709      1.00000
    151     -21.6363      1.00000
    152     -21.6243      1.00000
    153     -20.8106      1.00000
    154     -20.7909      1.00000
    155     -20.5607      1.00000
    156     -20.4522      1.00000
    157     -20.1031      1.00000
    158     -20.0800      1.00000
    159     -20.0752      1.00000
    160     -20.0637      1.00000
    161     -19.8208      1.00000
    162     -19.7784      1.00000
    163     -19.7230      1.00000
    164     -19.5690      1.00000
    165     -14.0709      1.00000
    166     -13.2738      1.00000
    167     -13.2300      1.00000
    168     -13.1505      1.00000
    169     -12.9820      1.00000
    170     -12.5672      1.00000
    171     -12.1653      1.00000
    172     -12.1040      1.00000
    173     -12.0614      1.00000
    174     -12.0334      1.00000
    175     -11.7656      1.00000
    176     -11.7489      1.00000
    177     -11.7333      1.00000
    178     -11.4723      1.00000
    179     -11.3556      1.00000
    180     -10.7941      1.00000
    181     -10.7608      1.00000
    182     -10.7289      1.00000
    183     -10.6482      1.00000
    184     -10.4298      1.00000
    185     -10.2529      1.00000
    186     -10.2418      1.00000
    187     -10.1355      1.00000
    188     -10.1113      1.00000
    189     -10.0037      1.00000
    190      -9.9653      1.00000
    191      -9.8848      1.00000
    192      -9.8510      1.00000
    193      -9.7311      1.00000
    194      -9.7079      1.00000
    195      -9.6392      1.00000
    196      -9.5358      1.00000
    197      -9.4835      1.00000
    198      -9.4554      1.00000
    199      -9.3474      1.00000
    200      -9.3148      1.00000
    201      -9.2656      1.00000
    202      -9.2396      1.00000
    203      -9.1222      1.00000
    204      -9.1012      1.00000
    205      -9.0430      1.00000
    206      -8.9983      1.00000
    207      -8.9419      1.00000
    208      -8.8722      1.00000
    209      -8.8648      1.00000
    210      -8.8375      1.00000
    211      -8.7897      1.00000
    212      -8.7883      1.00000
    213      -8.7822      1.00000
    214      -8.7410      1.00000
    215      -8.6830      1.00000
    216      -8.6041      1.00000
    217      -8.5579      1.00000
    218      -8.5052      1.00000
    219      -8.4806      1.00000
    220      -8.4250      1.00000
    221      -8.3930      1.00000
    222      -8.3888      1.00000
    223      -8.2315      1.00000
    224      -8.1926      1.00000
    225      -7.9214      1.00000
    226      -7.6459      1.00000
    227      -7.6250      1.00000
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    240      -6.7610      1.00000
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    411       6.1588      0.00000
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    414       6.3080      0.00000
    415       6.3715      0.00000
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    417       6.4703      0.00000
    418       6.4863      0.00000
    419       6.5320      0.00000
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    519       9.4244      0.00000
    520       9.4652      0.00000
 Fermi energy:         0.6327899714

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1391      1.00000
      2    -140.1295      1.00000
      3    -139.7827      1.00000
      4    -139.7517      1.00000
      5    -137.9285      1.00000
      6    -137.9236      1.00000
      7    -137.6545      1.00000
      8    -137.6418      1.00000
      9    -113.2224      1.00000
     10    -106.8253      1.00000
     11    -106.7920      1.00000
     12    -106.6840      1.00000
     13    -106.6742      1.00000
     14    -106.5309      1.00000
     15    -106.5249      1.00000
     16    -106.5043      1.00000
     17    -106.4984      1.00000
     18    -106.2337      1.00000
     19    -106.2156      1.00000
     20    -106.1708      1.00000
     21    -106.1412      1.00000
     22    -105.6311      1.00000
     23    -105.5822      1.00000
     24     -94.3892      1.00000
     25     -94.3801      1.00000
     26     -94.3733      1.00000
     27     -94.3622      1.00000
     28     -94.3079      1.00000
     29     -94.2977      1.00000
     30     -94.0265      1.00000
     31     -94.0113      1.00000
     32     -93.9944      1.00000
     33     -93.9836      1.00000
     34     -93.9631      1.00000
     35     -93.9322      1.00000
     36     -92.1744      1.00000
     37     -92.1683      1.00000
     38     -92.1343      1.00000
     39     -92.1296      1.00000
     40     -92.1243      1.00000
     41     -92.1151      1.00000
     42     -91.9137      1.00000
     43     -91.9000      1.00000
     44     -91.8519      1.00000
     45     -91.8429      1.00000
     46     -91.8400      1.00000
     47     -91.8305      1.00000
     48     -69.1431      1.00000
     49     -69.1294      1.00000
     50     -69.1228      1.00000
     51     -66.5652      1.00000
     52     -66.5530      1.00000
     53     -66.5438      1.00000
     54     -66.5310      1.00000
     55     -66.5189      1.00000
     56     -66.5125      1.00000
     57     -66.4262      1.00000
     58     -66.4161      1.00000
     59     -66.4152      1.00000
     60     -66.4081      1.00000
     61     -66.3967      1.00000
     62     -66.3864      1.00000
     63     -66.2854      1.00000
     64     -66.2801      1.00000
     65     -66.2713      1.00000
     66     -66.2607      1.00000
     67     -66.2566      1.00000
     68     -66.2491      1.00000
     69     -66.2402      1.00000
     70     -66.2350      1.00000
     71     -66.2236      1.00000
     72     -66.2203      1.00000
     73     -66.2026      1.00000
     74     -66.1918      1.00000
     75     -65.9904      1.00000
     76     -65.9708      1.00000
     77     -65.9675      1.00000
     78     -65.9551      1.00000
     79     -65.9265      1.00000
     80     -65.9260      1.00000
     81     -65.9102      1.00000
     82     -65.9051      1.00000
     83     -65.8960      1.00000
     84     -65.8754      1.00000
     85     -65.8667      1.00000
     86     -65.8378      1.00000
     87     -65.4020      1.00000
     88     -65.3613      1.00000
     89     -65.3505      1.00000
     90     -65.3153      1.00000
     91     -65.3128      1.00000
     92     -65.2674      1.00000
     93     -25.6448      1.00000
     94     -25.3352      1.00000
     95     -24.9418      1.00000
     96     -24.9259      1.00000
     97     -24.9029      1.00000
     98     -24.8419      1.00000
     99     -24.6717      1.00000
    100     -24.6333      1.00000
    101     -24.5261      1.00000
    102     -24.4973      1.00000
    103     -24.2871      1.00000
    104     -24.2765      1.00000
    105     -24.1673      1.00000
    106     -24.1468      1.00000
    107     -23.8882      1.00000
    108     -23.3144      1.00000
    109     -23.2834      1.00000
    110     -23.1337      1.00000
    111     -23.1096      1.00000
    112     -22.9241      1.00000
    113     -22.8419      1.00000
    114     -22.8182      1.00000
    115     -22.6490      1.00000
    116     -22.6372      1.00000
    117     -22.5691      1.00000
    118     -22.5399      1.00000
    119     -22.4760      1.00000
    120     -22.4444      1.00000
    121     -22.3480      1.00000
    122     -22.3014      1.00000
    123     -22.2241      1.00000
    124     -22.2060      1.00000
    125     -22.1961      1.00000
    126     -22.1760      1.00000
    127     -22.1327      1.00000
    128     -22.1183      1.00000
    129     -22.1070      1.00000
    130     -22.0303      1.00000
    131     -22.0006      1.00000
    132     -21.9853      1.00000
    133     -21.9647      1.00000
    134     -21.9569      1.00000
    135     -21.9508      1.00000
    136     -21.9383      1.00000
    137     -21.9342      1.00000
    138     -21.9123      1.00000
    139     -21.8996      1.00000
    140     -21.8802      1.00000
    141     -21.8483      1.00000
    142     -21.8361      1.00000
    143     -21.8016      1.00000
    144     -21.7935      1.00000
    145     -21.7724      1.00000
    146     -21.7583      1.00000
    147     -21.7193      1.00000
    148     -21.7166      1.00000
    149     -21.6962      1.00000
    150     -21.6709      1.00000
    151     -21.6363      1.00000
    152     -21.6243      1.00000
    153     -20.8101      1.00000
    154     -20.7860      1.00000
    155     -20.5606      1.00000
    156     -20.4521      1.00000
    157     -20.1030      1.00000
    158     -20.0791      1.00000
    159     -20.0746      1.00000
    160     -20.0534      1.00000
    161     -19.8207      1.00000
    162     -19.7783      1.00000
    163     -19.7228      1.00000
    164     -19.5687      1.00000
    165     -14.0703      1.00000
    166     -13.2717      1.00000
    167     -13.2290      1.00000
    168     -13.1491      1.00000
    169     -12.9811      1.00000
    170     -12.5661      1.00000
    171     -12.1636      1.00000
    172     -12.1036      1.00000
    173     -12.0606      1.00000
    174     -12.0310      1.00000
    175     -11.7654      1.00000
    176     -11.7479      1.00000
    177     -11.7331      1.00000
    178     -11.4721      1.00000
    179     -11.3555      1.00000
    180     -10.7925      1.00000
    181     -10.7598      1.00000
    182     -10.7274      1.00000
    183     -10.6475      1.00000
    184     -10.4274      1.00000
    185     -10.2500      1.00000
    186     -10.2409      1.00000
    187     -10.1352      1.00000
    188     -10.1107      1.00000
    189     -10.0029      1.00000
    190      -9.9640      1.00000
    191      -9.8842      1.00000
    192      -9.8493      1.00000
    193      -9.7303      1.00000
    194      -9.7074      1.00000
    195      -9.6385      1.00000
    196      -9.5346      1.00000
    197      -9.4823      1.00000
    198      -9.4549      1.00000
    199      -9.3466      1.00000
    200      -9.3143      1.00000
    201      -9.2629      1.00000
    202      -9.2372      1.00000
    203      -9.1199      1.00000
    204      -9.1009      1.00000
    205      -9.0412      1.00000
    206      -8.9966      1.00000
    207      -8.9411      1.00000
    208      -8.8714      1.00000
    209      -8.8642      1.00000
    210      -8.8371      1.00000
    211      -8.7892      1.00000
    212      -8.7847      1.00000
    213      -8.7797      1.00000
    214      -8.7406      1.00000
    215      -8.6827      1.00000
    216      -8.6033      1.00000
    217      -8.5573      1.00000
    218      -8.5037      1.00000
    219      -8.4791      1.00000
    220      -8.4244      1.00000
    221      -8.3921      1.00000
    222      -8.3879      1.00000
    223      -8.2315      1.00000
    224      -8.1925      1.00000
    225      -7.9204      1.00000
    226      -7.6451      1.00000
    227      -7.6231      1.00000
    228      -7.4374      1.00000
    229      -7.4170      1.00000
    230      -7.3636      1.00000
    231      -7.3259      1.00000
    232      -7.1609      1.00000
    233      -7.1194      1.00000
    234      -7.0698      1.00000
    235      -7.0386      1.00000
    236      -6.9993      1.00000
    237      -6.9854      1.00000
    238      -6.8248      1.00000
    239      -6.7872      1.00000
    240      -6.7584      1.00000
    241      -6.7230      1.00000
    242      -6.6740      1.00000
    243      -6.6272      1.00000
    244      -6.5963      1.00000
    245      -6.5734      1.00000
    246      -6.5627      1.00000
    247      -6.5124      1.00000
    248      -6.5067      1.00000
    249      -6.4791      1.00000
    250      -6.4685      1.00000
    251      -6.4496      1.00000
    252      -6.4396      1.00000
    253      -6.3929      1.00000
    254      -6.3745      1.00000
    255      -6.3612      1.00000
    256      -6.3437      1.00000
    257      -6.3278      1.00000
    258      -6.2885      1.00000
    259      -6.2667      1.00000
    260      -6.2347      1.00000
    261      -6.2249      1.00000
    262      -6.1474      1.00000
    263      -6.1406      1.00000
    264      -6.0724      1.00000
    265      -6.0520      1.00000
    266      -5.9362      1.00000
    267      -5.8587      1.00000
    268      -5.8426      1.00000
    269      -5.8370      1.00000
    270      -5.8268      1.00000
    271      -5.8100      1.00000
    272      -5.7940      1.00000
    273      -5.7792      1.00000
    274      -5.7502      1.00000
    275      -5.7061      1.00000
    276      -5.6791      1.00000
    277      -5.6509      1.00000
    278      -5.5421      1.00000
    279      -5.4911      1.00000
    280      -5.4662      1.00000
    281      -5.4488      1.00000
    282      -5.4310      1.00000
    283      -5.4021      1.00000
    284      -5.3566      1.00000
    285      -5.3347      1.00000
    286      -5.3233      1.00000
    287      -5.3183      1.00000
    288      -5.3058      1.00000
    289      -5.2764      1.00000
    290      -5.2627      1.00000
    291      -5.2454      1.00000
    292      -5.2221      1.00000
    293      -5.1853      1.00000
    294      -5.1570      1.00000
    295      -5.1135      1.00000
    296      -5.1104      1.00000
    297      -5.0959      1.00000
    298      -5.0904      1.00000
    299      -5.0785      1.00000
    300      -5.0651      1.00000
    301      -5.0498      1.00000
    302      -5.0306      1.00000
    303      -5.0003      1.00000
    304      -4.9871      1.00000
    305      -4.9682      1.00000
    306      -4.9271      1.00000
    307      -4.9198      1.00000
    308      -4.8434      1.00000
    309      -4.8385      1.00000
    310      -4.7708      1.00000
    311      -4.7397      1.00000
    312      -4.6958      1.00000
    313      -4.6594      1.00000
    314      -4.6489      1.00000
    315      -4.6451      1.00000
    316      -4.6012      1.00000
    317      -4.5617      1.00000
    318      -4.5056      1.00000
    319      -4.4847      1.00000
    320      -4.4768      1.00000
    321      -4.3616      1.00000
    322      -4.3569      1.00000
    323      -4.3136      1.00000
    324      -4.2670      1.00000
    325      -4.2569      1.00000
    326      -4.2406      1.00000
    327      -4.2377      1.00000
    328      -4.2010      1.00000
    329      -4.1861      1.00000
    330      -4.1828      1.00000
    331      -4.1262      1.00000
    332      -4.1026      1.00000
    333      -4.0826      1.00000
    334      -4.0544      1.00000
    335      -4.0329      1.00000
    336      -4.0249      1.00000
    337      -4.0152      1.00000
    338      -3.9789      1.00000
    339      -3.9654      1.00000
    340      -3.9526      1.00000
    341      -3.9453      1.00000
    342      -3.9150      1.00000
    343      -3.8845      1.00000
    344      -3.8521      1.00000
    345      -3.8381      1.00000
    346      -3.8216      1.00000
    347      -3.8196      1.00000
    348      -3.8029      1.00000
    349      -3.7784      1.00000
    350      -3.7679      1.00000
    351      -3.7431      1.00000
    352      -3.7123      1.00000
    353      -3.6639      1.00000
    354      -3.6334      1.00000
    355      -3.5994      1.00000
    356      -3.5918      1.00000
    357      -3.5546      1.00000
    358      -3.5116      1.00000
    359      -3.4929      1.00000
    360      -3.4551      1.00000
    361      -3.4161      1.00000
    362      -3.3836      1.00000
    363      -3.3568      1.00000
    364      -3.3437      1.00000
    365      -3.3122      1.00000
    366      -3.2877      1.00000
    367      -3.2219      1.00000
    368      -3.2098      1.00000
    369      -2.9365      1.00000
    370      -2.9150      1.00000
    371      -2.8986      1.00000
    372      -2.8587      1.00000
    373      -2.8310      1.00000
    374      -2.7009      1.00000
    375      -2.6678      1.00000
    376      -2.6636      1.00000
    377      -2.6251      1.00000
    378      -2.5405      1.00000
    379      -2.2278      1.00000
    380      -2.1494      1.00000
    381       0.2637      1.00000
    382       0.2861      1.00000
    383       0.2924      1.00000
    384       0.2993      1.00000
    385       0.3439      1.00000
    386       1.7899      0.00000
    387       3.4131      0.00000
    388       4.1030      0.00000
    389       4.1720      0.00000
    390       4.4898      0.00000
    391       4.6287      0.00000
    392       4.7442      0.00000
    393       4.8049      0.00000
    394       4.9541      0.00000
    395       5.1195      0.00000
    396       5.2204      0.00000
    397       5.2625      0.00000
    398       5.3206      0.00000
    399       5.3679      0.00000
    400       5.4766      0.00000
    401       5.5083      0.00000
    402       5.5299      0.00000
    403       5.6024      0.00000
    404       5.6093      0.00000
    405       5.6772      0.00000
    406       5.7597      0.00000
    407       5.9352      0.00000
    408       6.0196      0.00000
    409       6.0955      0.00000
    410       6.1148      0.00000
    411       6.2389      0.00000
    412       6.2914      0.00000
    413       6.3215      0.00000
    414       6.3313      0.00000
    415       6.3935      0.00000
    416       6.4440      0.00000
    417       6.4892      0.00000
    418       6.4958      0.00000
    419       6.5488      0.00000
    420       6.6029      0.00000
    421       6.6454      0.00000
    422       6.7014      0.00000
    423       6.7186      0.00000
    424       6.7469      0.00000
    425       6.7940      0.00000
    426       6.8034      0.00000
    427       6.8324      0.00000
    428       6.8415      0.00000
    429       6.8767      0.00000
    430       6.8808      0.00000
    431       6.9366      0.00000
    432       6.9461      0.00000
    433       6.9655      0.00000
    434       6.9858      0.00000
    435       7.0063      0.00000
    436       7.0368      0.00000
    437       7.0445      0.00000
    438       7.0779      0.00000
    439       7.1153      0.00000
    440       7.1419      0.00000
    441       7.1512      0.00000
    442       7.1834      0.00000
    443       7.2040      0.00000
    444       7.2368      0.00000
    445       7.2708      0.00000
    446       7.3277      0.00000
    447       7.3318      0.00000
    448       7.3587      0.00000
    449       7.3762      0.00000
    450       7.4176      0.00000
    451       7.4536      0.00000
    452       7.4900      0.00000
    453       7.5139      0.00000
    454       7.5364      0.00000
    455       7.5801      0.00000
    456       7.6082      0.00000
    457       7.6221      0.00000
    458       7.6708      0.00000
    459       7.6818      0.00000
    460       7.7037      0.00000
    461       7.7121      0.00000
    462       7.7512      0.00000
    463       7.7607      0.00000
    464       7.7793      0.00000
    465       7.8055      0.00000
    466       7.8517      0.00000
    467       7.8807      0.00000
    468       7.8885      0.00000
    469       7.9138      0.00000
    470       7.9726      0.00000
    471       7.9966      0.00000
    472       8.0070      0.00000
    473       8.0760      0.00000
    474       8.0823      0.00000
    475       8.1365      0.00000
    476       8.1424      0.00000
    477       8.1600      0.00000
    478       8.1713      0.00000
    479       8.2115      0.00000
    480       8.2441      0.00000
    481       8.2629      0.00000
    482       8.2839      0.00000
    483       8.3170      0.00000
    484       8.3512      0.00000
    485       8.3940      0.00000
    486       8.4270      0.00000
    487       8.4339      0.00000
    488       8.4488      0.00000
    489       8.5042      0.00000
    490       8.5531      0.00000
    491       8.5863      0.00000
    492       8.6192      0.00000
    493       8.6355      0.00000
    494       8.7104      0.00000
    495       8.7400      0.00000
    496       8.7557      0.00000
    497       8.7752      0.00000
    498       8.7997      0.00000
    499       8.8364      0.00000
    500       8.8539      0.00000
    501       8.8823      0.00000
    502       8.9265      0.00000
    503       8.9463      0.00000
    504       8.9622      0.00000
    505       8.9879      0.00000
    506       9.0356      0.00000
    507       9.0422      0.00000
    508       9.1055      0.00000
    509       9.1300      0.00000
    510       9.1398      0.00000
    511       9.1998      0.00000
    512       9.2498      0.00000
    513       9.2807      0.00000
    514       9.2847      0.00000
    515       9.2939      0.00000
    516       9.3210      0.00000
    517       9.3740      0.00000
    518       9.3902      0.00000
    519       9.4399      0.00000
    520       9.4735      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
-80.082  15.877 -16.220  -0.017   0.040   0.019  -0.016   0.036
 15.877   3.732  -6.568   0.004  -0.008  -0.003   0.004  -0.007
-16.220  -6.568  15.453  -0.007   0.011   0.004  -0.002   0.005
 -0.017   0.004  -0.007 -72.689  -0.013   0.012 -63.385  -0.011
  0.040  -0.008   0.011  -0.013 -72.662  -0.003  -0.011 -63.364
  0.019  -0.003   0.004   0.012  -0.003 -72.694   0.010  -0.003
 -0.016   0.004  -0.002 -63.385  -0.011   0.010 -55.327  -0.010
  0.036  -0.007   0.005  -0.011 -63.364  -0.003  -0.010 -55.309
  0.017  -0.002   0.003   0.010  -0.003 -63.390   0.008  -0.002
 -0.018  -0.002   0.018   8.972  -0.007   0.007   5.344  -0.005
  0.031  -0.000  -0.016  -0.007   8.993   0.000  -0.005   5.361
  0.008  -0.003   0.007   0.007   0.000   8.971   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.030  -0.012
  0.018  -0.005   0.017   0.011   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.034   0.000   0.013
 -0.003   0.000  -0.001   0.017  -0.000   0.014   0.014  -0.000
 -0.011   0.003  -0.002  -0.010  -0.001   0.012  -0.008  -0.001
  0.010  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.007  -0.030
  0.003  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.006   0.006   0.003   0.027  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.013   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.029  15.880 -16.257  -0.014   0.035   0.018  -0.012   0.030
 15.880   3.761  -6.472   0.002  -0.005  -0.002   0.002  -0.004
-16.257  -6.472  15.970   0.003  -0.002   0.003   0.002   0.000
 -0.014   0.002   0.003 -72.727  -0.002   0.003 -63.425  -0.003
  0.035  -0.005  -0.002  -0.002 -72.733  -0.004  -0.003 -63.426
  0.018  -0.002   0.003   0.003  -0.004 -72.728   0.003  -0.004
 -0.012   0.002   0.002 -63.425  -0.003   0.003 -55.360  -0.003
  0.030  -0.004   0.000  -0.003 -63.426  -0.004  -0.003 -55.359
  0.016  -0.001   0.003   0.003  -0.004 -63.426   0.003  -0.003
 -0.008   0.000  -0.005   8.888   0.013  -0.006   5.287   0.014
  0.016  -0.003   0.016   0.013   8.848  -0.002   0.014   5.245
  0.006  -0.004   0.009  -0.006  -0.002   8.894  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.011   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.015   0.032  -0.001   0.014
 -0.000  -0.001   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.010   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.006  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.002  -0.010   0.000  -0.009  -0.009   0.000
 -0.007  -0.004   0.003   0.003  -0.000  -0.000   0.001  -0.000
  0.019   0.009  -0.006   0.002  -0.003  -0.000  -0.001  -0.003
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.000   0.002   0.001   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.002  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.012   0.012
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.007   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.067  -0.079   0.004  -0.072   0.084  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.067  -0.000   1.982  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.079   0.000  -0.022   2.037   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.004   0.000  -0.003   0.010   1.976   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.017  -0.005   0.001   0.017
  0.001  -0.072   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.018  -0.046  -0.026   0.005
 -0.001   0.084  -0.000   0.023  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.033   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.019   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.017  -0.018   0.006   0.019   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036   0.000   0.042   0.030  -0.005  -0.046  -0.033   0.006   0.002   0.001  -0.000  -0.001   2.000  -0.004  -0.000
 -0.000  -0.052  -0.000   0.024  -0.015   0.001  -0.026   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.012  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   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  -0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
  0.000   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   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.964  -0.001   0.080  -0.118  -0.011  -0.088   0.128   0.012   0.002  -0.004  -0.000   0.021  -0.035   0.066   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.080  -0.000   0.004  -0.009  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.016  -0.004  -0.004
 -0.000  -0.118   0.000  -0.009   0.011   0.001   0.010  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.036   0.002
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.088   0.000  -0.007   0.010   0.002   0.011  -0.013  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.128  -0.000   0.010  -0.018  -0.001  -0.013   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.035   0.000  -0.016   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.066  -0.000  -0.004  -0.036   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.002  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   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   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0072
    FORNL :  cpu time      0.2910: real time      0.2920
    STRESS:  cpu time      2.8537: real time      2.8616
    FORCOR:  cpu time      0.4311: real time      0.4321
    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   964.89483   964.89483   964.89483
  Ewald   -1928.38661  -251.35118 -2028.02806   652.39562  -282.68622   120.00693
  Hartree 21335.81076 22848.75758 21092.77487   587.75106  -268.39851    41.94677
  E(xc)   -4581.32541 -4581.46793 -4580.70141     0.31256    -0.15656     0.25477
  Local  -34764.01695-37954.83154-34417.92275 -1241.87796   554.82607  -158.51657
  n-local   422.88079   427.33228   414.20098    -3.17374     9.61350     2.58431
  augment  3759.10338  3759.15521  3759.74802     0.65597    -0.39757     0.35483
  Kinetic 14792.18760 14788.65261 14796.17912     3.88924   -12.72085    -6.59741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14838     1.14187     1.14559    -0.04724     0.07985     0.03363
  in kB       0.77558     0.77118     0.77369    -0.03191     0.05393     0.02271
  external pressure =        0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.32
      direct lattice vectors                 reciprocal lattice vectors
    13.706358074  0.078707190  0.025413189     0.072718886  0.041904680 -0.000365667
    -6.791113011 11.785253401  0.041304893    -0.000484862  0.084573907 -0.000428019
     0.030816193  0.074259208 14.638246282    -0.000124878 -0.000311393  0.068316037

  length of vectors
    13.706607615 13.601952792 14.638467074     0.083929568  0.084576380  0.068316861


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.676E+03 0.349E+03 -.906E+03   0.677E+03 -.351E+03 0.910E+03   -.459E+00 0.274E+01 -.418E+01
   -.751E+02 0.126E+03 -.283E+03   0.782E+02 -.120E+03 0.285E+03   -.317E+01 -.565E+01 -.150E+01
   -.283E+03 0.207E+03 -.878E+02   0.288E+03 -.198E+03 0.902E+02   -.545E+01 -.807E+01 -.237E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.519E+01 0.817E+01 0.196E+01
   0.202E+03 -.179E+03 0.239E+03   -.205E+03 0.173E+03 -.241E+03   0.320E+01 0.597E+01 0.167E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.289E+01 0.749E+01 -.181E+01
   0.311E+03 -.965E+02 0.303E+03   -.314E+03 0.911E+02 -.301E+03   0.295E+01 0.541E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.324E+03   -.295E+01 -.569E+01 0.228E+01
   -.311E+03 0.148E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.297E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.731E+02   0.178E+03 0.993E+02 -.722E+02   0.275E+00 0.162E+01 -.811E+00
   0.287E+03 -.439E+02 0.112E+03   -.287E+03 0.435E+02 -.111E+03   -.164E+00 0.455E+00 -.569E+00
   -.554E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.149E+03   0.284E+03 -.428E+02 0.149E+03   0.228E+00 -.416E+00 0.761E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.342E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.786E+00 -.141E+01 0.101E+01
   -.517E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.210E+01 0.329E+01
   -.141E+03 -.312E+03 0.290E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.379E+01 -.771E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.934E+00 -.758E+01
   0.122E+02 0.361E+03 0.268E+03   -.137E+02 -.353E+03 -.269E+03   0.153E+01 -.813E+01 0.995E+00
   -.204E+02 -.332E+03 -.257E+03   0.218E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.129E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.255E+01 -.618E+00 0.748E+01
   0.474E+01 -.324E+03 -.104E+03   0.122E+01 0.321E+03 0.107E+03   -.597E+01 0.246E+01 -.301E+01
   0.338E+03 0.210E+03 0.904E+01   -.341E+03 -.206E+03 -.166E+02   0.374E+01 -.371E+01 0.759E+01
   -.155E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.186E+00 -.561E+00 -.308E+00
   -.192E+02 -.108E+03 -.133E+03   0.194E+02 0.107E+03 0.138E+03   -.196E+00 0.148E+01 -.464E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.347E+02 0.110E+03   0.355E+01 0.364E+00 0.256E+01
   0.133E+03 0.713E+02 -.261E+02   -.135E+03 -.699E+02 0.221E+02   0.238E+01 -.148E+01 0.423E+01
   0.110E+03 -.870E+01 -.598E+02   -.108E+03 0.107E+02 0.570E+02   -.180E+01 -.206E+01 0.290E+01
   -.182E+02 -.190E+03 -.226E+02   0.194E+02 0.190E+03 0.268E+02   -.134E+01 0.311E+00 -.440E+01
   -.974E+02 0.741E+02 -.828E+02   0.968E+02 -.737E+02 0.824E+02   0.671E+00 -.348E+00 0.429E+00
   0.880E+02 0.119E+03 0.128E+03   -.895E+02 -.118E+03 -.132E+03   0.152E+01 -.841E+00 0.439E+01
   -.139E+03 -.215E+02 0.743E+02   0.141E+03 0.199E+02 -.705E+02   -.241E+01 0.168E+01 -.399E+01
   0.987E+01 0.134E+03 0.130E+03   -.101E+02 -.132E+03 -.135E+03   0.238E+00 -.158E+01 0.463E+01
   0.125E+02 0.991E+02 0.622E+02   -.126E+02 -.997E+02 -.626E+02   0.900E-01 0.589E+00 0.373E+00
   -.150E+03 -.429E+02 0.109E+03   0.154E+03 0.433E+02 -.107E+03   -.359E+01 -.503E+00 -.265E+01
   0.956E+02 -.681E+02 0.649E+02   -.949E+02 0.677E+02 -.647E+02   -.704E+00 0.331E+00 -.210E+00
   -.869E+02 0.147E+02 0.332E+02   0.852E+02 -.165E+02 -.304E+02   0.180E+01 0.188E+01 -.296E+01
   -.161E+03 0.188E+02 -.228E+03   0.164E+03 -.434E+02 0.244E+03   -.310E+01 0.247E+02 -.157E+02
   -.138E+03 0.136E+02 -.306E+03   0.139E+03 -.422E+02 0.322E+03   -.898E+00 0.287E+02 -.163E+02
   0.202E+03 -.143E+03 -.353E+03   -.194E+03 0.155E+03 0.378E+03   -.780E+01 -.119E+02 -.259E+02
   -.248E+03 -.246E+02 0.244E+03   0.269E+03 0.258E+02 -.251E+03   -.213E+02 -.124E+01 0.705E+01
   0.220E+03 -.583E+02 0.276E+03   -.225E+03 0.865E+02 -.288E+03   0.476E+01 -.283E+02 0.118E+02
   0.130E+03 -.991E+02 -.211E+03   -.120E+03 0.116E+03 0.232E+03   -.101E+02 -.165E+02 -.209E+02
   -.781E+02 -.139E+03 0.113E+03   0.106E+03 0.129E+03 -.113E+03   -.278E+02 0.959E+01 0.668E+00
   0.482E+02 -.201E+03 -.267E+03   -.276E+02 0.216E+03 0.289E+03   -.207E+02 -.155E+02 -.220E+02
   0.162E+03 -.114E+02 0.212E+03   -.165E+03 0.359E+02 -.228E+03   0.276E+01 -.245E+02 0.160E+02
   0.128E+03 -.503E+01 0.308E+03   -.129E+03 0.337E+02 -.325E+03   0.848E+00 -.288E+02 0.167E+02
   -.149E+03 -.419E+02 -.480E+02   0.154E+03 0.136E+02 0.594E+02   -.521E+01 0.284E+02 -.114E+02
   -.205E+03 0.273E+02 0.159E+03   0.225E+03 -.246E+02 -.157E+03   -.194E+02 -.270E+01 -.216E+01
   0.226E+03 -.354E+02 -.175E+03   -.246E+03 0.327E+02 0.175E+03   0.199E+02 0.269E+01 0.119E+00
   -.160E+03 0.160E+03 0.265E+03   0.150E+03 -.175E+03 -.286E+03   0.104E+02 0.156E+02 0.203E+02
   0.196E+03 0.756E+01 -.184E+03   -.217E+03 -.878E+01 0.191E+03   0.211E+02 0.124E+01 -.631E+01
   -.275E+02 0.207E+03 0.248E+03   0.661E+01 -.223E+03 -.270E+03   0.209E+02 0.160E+02 0.218E+02
   0.830E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.952E+01 0.563E+00
   -.189E+03 0.128E+03 0.335E+03   0.182E+03 -.140E+03 -.361E+03   0.712E+01 0.122E+02 0.255E+02
   -.189E+03 -.292E+03 0.905E+02   0.182E+03 0.323E+03 -.837E+02   0.722E+01 -.309E+02 -.688E+01
   -.170E+03 -.282E+03 0.191E+02   0.162E+03 0.315E+03 -.137E+02   0.768E+01 -.334E+02 -.543E+01
   0.399E+03 -.628E+02 -.370E+02   -.427E+03 0.492E+02 0.510E+02   0.277E+02 0.136E+02 -.140E+02
   -.223E+03 0.301E+03 -.140E+03   0.235E+03 -.313E+03 0.152E+03   -.120E+02 0.119E+02 -.120E+02
   -.977E+02 -.378E+03 0.184E+03   0.827E+02 0.407E+03 -.184E+03   0.150E+02 -.294E+02 -.297E-01
   0.387E+03 -.158E+03 0.222E+02   -.413E+03 0.159E+03 -.542E+01   0.269E+02 -.622E+00 -.169E+02
   -.173E+03 0.183E+03 -.207E+03   0.181E+03 -.192E+03 0.219E+03   -.812E+01 0.909E+01 -.119E+02
   0.400E+03 -.209E+03 0.532E+02   -.431E+03 0.207E+03 -.425E+02   0.311E+02 0.235E+01 -.107E+02
   -.589E+02 0.276E+03 0.413E+02   0.790E+02 -.279E+03 -.264E+02   -.202E+02 0.279E+01 -.149E+02
   0.200E+03 -.314E+03 0.159E+03   -.213E+03 0.326E+03 -.170E+03   0.122E+02 -.121E+02 0.112E+02
   -.338E+03 0.218E+03 -.102E+03   0.369E+03 -.216E+03 0.903E+02   -.313E+02 -.174E+01 0.117E+02
   0.176E+03 -.212E+03 0.178E+03   -.184E+03 0.220E+03 -.190E+03   0.718E+01 -.809E+01 0.126E+02
   0.561E+02 -.270E+03 -.520E+02   -.767E+02 0.273E+03 0.373E+02   0.206E+02 -.376E+01 0.148E+02
   -.409E+03 0.580E+02 0.217E+02   0.436E+03 -.443E+02 -.357E+02   -.278E+02 -.138E+02 0.140E+02
   -.392E+03 0.223E+03 0.198E+02   0.419E+03 -.224E+03 -.366E+02   -.267E+02 0.164E+00 0.168E+02
   0.255E+03 0.331E+03 -.275E+02   -.241E+03 -.361E+03 0.269E+02   -.139E+02 0.301E+02 0.498E+00
   0.169E+03 0.289E+03 -.117E+03   -.161E+03 -.320E+03 0.111E+03   -.771E+01 0.314E+02 0.571E+01
   0.164E+03 0.317E+03 -.442E+02   -.156E+03 -.350E+03 0.393E+02   -.812E+01 0.331E+02 0.489E+01
   0.682E+02 -.142E+03 -.331E+03   -.463E+02 0.148E+03 0.355E+03   -.219E+02 -.611E+01 -.242E+02
   0.398E+02 -.220E+03 -.362E+03   -.163E+02 0.232E+03 0.382E+03   -.235E+02 -.121E+02 -.203E+02
   0.834E+02 0.101E+03 -.332E+03   -.941E+02 -.798E+02 0.349E+03   0.107E+02 -.214E+02 -.178E+02
   -.145E+02 0.250E+03 0.357E+03   -.924E+01 -.264E+03 -.381E+03   0.238E+02 0.143E+02 0.246E+02
   -.107E+03 -.137E+03 0.274E+03   0.122E+03 0.116E+03 -.287E+03   -.151E+02 0.218E+02 0.134E+02
   0.150E+03 0.201E+03 -.139E+03   -.166E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.110E+02
   -.709E+02 0.126E+03 0.306E+03   0.496E+02 -.133E+03 -.331E+03   0.213E+02 0.648E+01 0.245E+02
   0.141E+03 0.123E+03 -.210E+03   -.161E+03 -.108E+03 0.221E+03   0.200E+02 -.149E+02 -.108E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.869E+02 -.180E+03   -.199E+02 0.151E+02 0.959E+01
   -.108E+03 -.114E+03 0.321E+03   0.120E+03 0.935E+02 -.338E+03   -.118E+02 0.209E+02 0.172E+02
   0.970E+01 -.317E+03 -.266E+03   0.140E+02 0.331E+03 0.290E+03   -.238E+02 -.140E+02 -.241E+02
   -.512E+02 0.244E+03 0.359E+03   0.278E+02 -.256E+03 -.380E+03   0.235E+02 0.119E+02 0.208E+02
   0.227E+03 -.802E+02 0.407E+03   -.239E+03 0.777E+02 -.429E+03   0.122E+02 0.251E+01 0.223E+02
   -.146E+03 0.327E+02 -.437E+03   0.156E+03 -.308E+02 0.456E+03   -.102E+02 -.182E+01 -.193E+02
   0.191E+03 -.742E+02 0.414E+03   -.201E+03 0.717E+02 -.434E+03   0.937E+01 0.253E+01 0.208E+02
   0.188E+03 -.196E+02 0.282E+03   -.184E+03 0.400E+02 -.305E+03   -.344E+01 -.205E+02 0.226E+02
   -.187E+03 0.237E+02 -.301E+03   0.184E+03 -.438E+02 0.324E+03   0.365E+01 0.201E+02 -.232E+02
   -.254E+03 0.105E+03 -.383E+03   0.266E+03 -.103E+03 0.406E+03   -.120E+02 -.233E+01 -.231E+02
   0.132E+03 -.238E+03 -.957E+02   -.136E+03 0.250E+03 0.754E+02   0.399E+01 -.125E+02 0.204E+02
   0.135E+03 -.255E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.640E+01 -.157E+02 0.742E+01
   0.146E+03 0.277E+03 -.729E+02   -.147E+03 -.293E+03 0.471E+02   0.376E+00 0.168E+02 0.259E+02
   -.463E+03 -.624E+02 0.530E+02   0.487E+03 0.567E+02 -.601E+02   -.241E+02 0.566E+01 0.714E+01
   0.166E+03 0.388E+03 0.347E+02   -.170E+03 -.415E+03 -.580E+02   0.370E+01 0.278E+02 0.233E+02
   0.102E+03 0.276E+03 -.355E+02   -.102E+03 -.300E+03 0.124E+02   -.165E+00 0.233E+02 0.231E+02
   -.380E+03 0.857E+02 -.105E+03   0.406E+03 -.943E+02 0.865E+02   -.257E+02 0.864E+01 0.183E+02
   -.440E+03 0.640E+02 0.122E+03   0.457E+03 -.695E+02 -.129E+03   -.180E+02 0.553E+01 0.706E+01
   0.938E+02 -.328E+03 -.140E+03   -.942E+02 0.345E+03 0.131E+03   0.302E+00 -.165E+02 0.832E+01
   0.412E+03 -.587E+02 -.110E+03   -.430E+03 0.633E+02 0.118E+03   0.180E+02 -.467E+01 -.727E+01
   0.233E+02 0.301E+03 0.172E+03   -.239E+02 -.320E+03 -.164E+03   0.568E+00 0.181E+02 -.823E+01
   0.538E+03 -.845E+02 -.985E+01   -.563E+03 0.923E+02 0.164E+02   0.244E+02 -.783E+01 -.655E+01
   0.373E+03 -.642E+02 0.765E+02   -.398E+03 0.715E+02 -.582E+02   0.251E+02 -.738E+01 -.183E+02
   -.129E+03 0.232E+03 0.719E+02   0.132E+03 -.244E+03 -.515E+02   -.311E+01 0.120E+02 -.205E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.628E+01 0.150E+02 -.767E+01
   -.186E+03 -.339E+03 -.139E+01   0.192E+03 0.365E+03 0.250E+02   -.533E+01 -.263E+02 -.237E+02
   -.847E+02 -.295E+03 -.399E+01   0.844E+02 0.320E+03 0.264E+02   0.345E+00 -.249E+02 -.225E+02
   -.150E+03 -.295E+03 0.886E+02   0.150E+03 0.312E+03 -.628E+02   0.166E+00 -.172E+02 -.259E+02
 -----------------------------------------------------------------------------------------------
   0.199E+01 -.483E+01 0.287E+01   0.227E-12 0.114E-12 0.597E-12   -.241E+01 0.516E+01 -.304E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04510      4.56096      9.34146        -0.012235      0.058609      0.006359
      1.56090      5.22332     11.33418        -0.007202      0.000722      0.007325
      8.39918      1.30564      6.43589        -0.006863     -0.009319     -0.006063
     -1.48949     10.64722      8.26867         0.011264      0.008314      0.005097
      5.39053      6.68732      3.31764         0.003897     -0.005830     -0.007213
     -2.99984      7.98764      8.15985         0.005070      0.012866     -0.002471
      3.75969      4.07336      3.37932         0.014005      0.014837     -0.004063
      3.18183      7.86040     11.28448        -0.013663     -0.014312     -0.004151
      9.92872      3.94108      6.55523        -0.009817     -0.008112      0.001111
     -3.63491     11.83050     13.14934         0.002035     -0.002996     -0.003289
     -1.51165      2.74922     13.05680        -0.000815      0.001731     -0.009393
      5.38399      9.17126     13.18729         0.002914      0.001719      0.004849
      8.45814      9.18785      1.64757         0.001557     -0.000684      0.009097
      1.57207      2.75828      1.45721        -0.002575     -0.007239     -0.005207
     10.58332      0.09824      1.55279         0.002578     -0.007198      0.005860
     -1.50664      5.25530      8.20197         0.003844     -0.003666      0.001860
      3.14698      7.84270      8.25629        -0.003564      0.001250     -0.006320
      9.97374      3.90918      3.40539        -0.002169     -0.000339     -0.006794
      5.28340      1.32038      3.44100         0.004467      0.004373      0.003885
      1.66279     10.61316     11.26055        -0.000796     -0.000422     -0.002725
     -3.01801      8.02137     11.31203         0.000203      0.003242      0.003493
      8.43526      6.68319      6.50246        -0.011346      0.008332     -0.001508
      3.73753      4.08667      6.38648         0.010635      0.004634      0.025640
     -1.49001      2.67966      1.61952         0.001043     -0.001233      0.001480
     -1.41768     10.71400     11.39841         0.009761      0.010841      0.000258
     -1.45621      5.28503     11.40616         0.007559     -0.005898      0.005161
      5.34149      1.29586      6.48668         0.009829     -0.010138      0.012460
      5.40391      9.14781      1.67306        -0.001872     -0.012457      0.011029
      5.38141      6.75067      6.44658        -0.002181     -0.000471     -0.017893
     -3.68478     11.77375      1.55946        -0.005504     -0.011528      0.001622
      1.52490      5.16127      8.21749        -0.000415      0.001920      0.008221
      1.57442     10.63366      8.19057        -0.004643      0.010898     -0.007562
      8.36135      1.23461      3.29970        -0.002919     -0.002997      0.001259
      8.44657      9.24435     13.08270        -0.001137      0.001051     -0.000067
      8.41585      6.65543      3.30144        -0.004136      0.002717     -0.011270
     10.63523      0.15561     13.12578        -0.005239     -0.001178     -0.005612
      1.53930      2.78329     12.99987         0.002865      0.009184     -0.011721
     11.73432      1.33300      1.95820        -0.003546     -0.011741      0.005957
     -1.87701      9.31293     11.73081        -0.006564     -0.016740      0.003862
      0.03929      5.46436     11.87466         0.004811     -0.000139      0.000269
     -1.80781      6.92784      7.99123         0.008561     -0.003044      0.000358
      1.93245      6.60683      7.97670         0.007002      0.009614     -0.001657
      6.83105      1.57858      6.84845        -0.012007     -0.000135     -0.001400
      4.93500     10.87324     13.17735         0.019106     -0.011611      0.009903
      6.80725      9.48858      2.15739         0.007391     -0.000708      0.003813
     -4.77381     10.58740     12.73595         0.004308      0.012103     -0.008324
      8.82387      2.63362      2.96257         0.003409      0.006241     -0.003652
      4.98212      5.29770      6.70680        -0.012430     -0.023895      0.019602
      4.94050      2.97916      3.48897         0.005696     -0.006900      0.008116
      1.99464      8.95084     11.24832        -0.003951     -0.001500     -0.007774
      0.07635     10.37916      7.85036        -0.003154     -0.001914     -0.003985
      8.73993      5.00994      6.69801        -0.006287      0.002952     -0.002805
      0.13283      2.43322     12.53167        -0.006523     -0.001319     -0.001594
      2.01413      1.05430      1.46435        -0.013187      0.008594     -0.008048
      6.92694      6.45870      2.81602        -0.005980     -0.002893     -0.001823
     11.34498      3.78294      2.34750        -0.009069      0.006594      0.006254
     -2.27893     11.76916     12.06024        -0.009745      0.005884      0.005990
     -2.06458      4.16958     12.23857         0.000925     -0.007885      0.008899
     11.14713      4.20315      7.53569         0.008278      0.004687      0.007591
      4.35837      7.71983      7.00534        -0.016403      0.014335      0.005056
      4.84183      0.27093      7.53210         0.001543      0.010313     -0.006138
      4.29516      8.18396     12.36895         0.011810      0.009742      0.009952
      4.82354      8.03384      2.59453        -0.001123      0.003968      0.001939
      4.23310      0.37289      2.45905         0.003034      0.008704      0.003467
     -4.23135      7.73173      7.19184        -0.008868     -0.004389     -0.007993
      2.12472      3.87346     12.05655         0.003378     -0.009679      0.001497
      2.67733      3.72331      2.27600        -0.007942     -0.012944      0.001307
      2.70588     11.57720     12.23165         0.007819     -0.005682      0.002615
      9.02154      7.77250      2.46890        -0.004206      0.002981     -0.009092
      2.06582     11.67530      7.15888         0.000397     -0.003159     -0.003441
      2.52806      4.18152      7.63459         0.015715     -0.012630     -0.005706
     -4.37770      8.13222     12.38266         0.012999     -0.010924     -0.008736
      9.23181      0.17680      2.65089         0.007095     -0.007261     -0.004910
     -0.05217      2.82936      2.08591         0.012456     -0.002434      0.003290
      0.02628     10.93525     11.77847        -0.001432     -0.001162      0.001316
     -2.15733      6.57412     11.74008        -0.002687      0.012249      0.001181
      0.14603      4.89003      7.68442        -0.019709     -0.000760     -0.000866
      2.34032      9.37385      7.94240         0.011839     -0.018465     -0.002216
      4.54375      2.54616      6.67295        -0.009051      0.010915     -0.001541
      7.01783      9.09031     12.59146        -0.013565     -0.001411     -0.005308
      4.48321     10.32710      1.85883        -0.015032      0.017326     -0.002975
      2.45599      1.59645     12.85177         0.007540     -0.005415      0.001850
      9.13715      5.37295      2.98399         0.001921     -0.013203      0.000603
      6.75822      7.02725      6.98313         0.027386      0.009455      0.004056
      6.92051      1.01093      2.90676        -0.009111     -0.000545     -0.001917
     -2.38109      9.47969      7.73826        -0.007952     -0.014495     -0.005725
      2.48799      6.43051     11.71913         0.008448      0.009773     -0.001534
      4.47696      5.47916      2.90593        -0.011381     -0.018273     -0.008084
     11.22528      1.47137     12.63427         0.011207      0.017907     -0.003856
     -4.28181     10.46806      2.07231        -0.000798     -0.006851      0.004116
      9.29372      2.46083      6.98666         0.006776      0.011386      0.003213
     -1.58436      2.92762      0.11630        -0.001362     -0.006094     -0.006128
     -1.55539     10.95206      9.85407         0.000859     -0.002746     -0.005855
     -1.45725      4.92750      9.94723         0.004439     -0.002339     -0.011997
      3.80883      7.69462      9.81105         0.008262     -0.010858     -0.008235
      5.25375      0.68357      5.10898         0.000083     -0.005663     -0.008701
      5.40858      8.62750      0.25342         0.001668     -0.011777     -0.019230
     -3.10974     11.56940      0.14993         0.004236     -0.007236     -0.010745
     10.40485      3.77561      5.03110         0.001457     -0.005043     -0.006055
      5.38763      7.00604      4.90426        -0.004522     -0.006115      0.014737
     -3.46385      8.13126      9.68905         0.001111      0.004385      0.007967
      1.52068      4.87765      9.75489        -0.000828     -0.000122     -0.016084
      3.10378      4.29662      4.83015        -0.001063      0.012667      0.006019
     10.07416      0.33135     14.54520        -0.002223      0.009070      0.011855
      8.51913      9.01116     14.58888         0.000256      0.004698      0.000708
      8.48059      1.00949      4.84780        -0.000594      0.000683      0.001397
      1.70698     11.20973      9.57819        -0.001117      0.006725      0.006130
      1.53229      3.33735     14.40803         0.001399      0.007380      0.019161
      8.39685      7.02332      4.75771        -0.005642      0.005544      0.017335
 -----------------------------------------------------------------------------------
    total drift:                               -0.420592      0.332638     -0.170595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.64014667 eV

  energy  without entropy=    -1008.64014667  energy(sigma->0) =    -1008.64014667
 
 d Force = 0.3375872E-04[-0.443E-05, 0.719E-04]  d Energy = 0.1464000E-03-0.113E-03
 d Force = 0.1743731E+01[ 0.174E+01, 0.174E+01]  d Ewald  = 0.1530338E+01 0.213E+00


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


    POTLOK:  cpu time      2.3087: real time      2.3142


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


 stress matrix after NEB project (eV)
      1.14838     -0.04361      0.03363
     -0.04724      1.14187      0.07751
      0.03352      0.07985      1.14559
  FORCES: max atom, RMS     0.060209    0.015080
  FORCE total and by dimension    0.157442    0.058609
  Stress total and by dimension    1.988419    1.148382


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45370.62 KBytes
  max/ min on nodes  :       1595.74        993.90

    ORTHCH:  cpu time      0.1682: real time      0.1686
    POTLOK:  cpu time      2.3975: real time      2.4032
    EDDIAG:  cpu time      0.4969: real time      0.4981
     LOOP+:  cpu time     45.9922: real time     46.1245


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      3.0209: real time      3.0280
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0285: real time      3.0357

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.5710304E-04  (-0.8005867E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3550751 magnetization      -0.0673072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.01080899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69758379
  PAW double counting   =     84531.86589166   -91965.18499042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.91627917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64020105 eV

  energy without entropy =    -1008.64020105  energy(sigma->0) =    -1008.64020105


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




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


    TRIAL :  cpu time      2.5591: real time      2.5651
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5603: real time      2.5664

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.1595057E-04  (-0.1595167E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3550751 magnetization      -0.0673072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.01080899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69758379
  PAW double counting   =     84531.86589166   -91965.18499042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.91629512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64021700 eV

  energy without entropy =    -1008.64021700  energy(sigma->0) =    -1008.64021700


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




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


    TRIAL :  cpu time      1.8654: real time      1.8698
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8669: real time      1.8714

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.1248976E-05  (-0.1248565E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3550751 magnetization      -0.0673072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.01080899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69758379
  PAW double counting   =     84531.86589166   -91965.18499042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.91629637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64021825 eV

  energy without entropy =    -1008.64021825  energy(sigma->0) =    -1008.64021825


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




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


    TRIAL :  cpu time      1.6910: real time      1.6950
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6921: real time      1.6963

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2771849E-06  (-0.2780093E-06)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3550751 magnetization      -0.0673072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.01080899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69758379
  PAW double counting   =     84531.86589166   -91965.18499042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.91629665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64021852 eV

  energy without entropy =    -1008.64021852  energy(sigma->0) =    -1008.64021852


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6296: real time      1.6335
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      1.7867: real time      1.7912

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1451990E-06  (-0.1444406E-06)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3585257 magnetization      -0.0674038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.01080899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69758379
  PAW double counting   =     84531.86589166   -91965.18499042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.91629680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64021867 eV

  energy without entropy =    -1008.64021867  energy(sigma->0) =    -1008.64021867


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4795
    SETDIJ:  cpu time      1.7669: real time      1.7711
    TRIAL :  cpu time      1.8362: real time      1.8408
    CORREC:  cpu time      3.1379: real time      3.1456
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.3721: real time      7.3904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7430527E-04  (-0.2637018E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3579471 magnetization      -0.0674163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.91553669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74895749
  PAW double counting   =     84527.20127109   -91960.68211095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.90112739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64014436 eV

  energy without entropy =    -1008.64014436  energy(sigma->0) =    -1008.64014436


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8281: real time      1.8324
    TRIAL :  cpu time      1.9615: real time      1.9663
    CORREC:  cpu time      3.2349: real time      3.2430
    EDDIAG:  cpu time      0.5033: real time      0.5045
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      8.1545: real time      8.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4824469E-05  (-0.3695901E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3583884 magnetization      -0.0674046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.82576087
  Ewald energy   TEWEN  =     -4208.19420039
  -Hartree energ DENC   =    -65275.71361903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73882388
  PAW double counting   =     84527.16691845   -91960.59011672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.15055786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64014919 eV

  energy without entropy =    -1008.64014919  energy(sigma->0) =    -1008.64014919


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


  average scaling for gradient   0.8908


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.8698       2 -53.8085       3 -54.1940       4 -54.1836       5 -53.8385
       6 -51.7220       7 -51.9887       8 -51.9943       9 -51.7098      10-105.9684
      11-105.8518      12-105.4106      13-105.8617      14-105.3927      15-106.0010
      16-104.7593      17-105.6748      18-105.3485      19-105.7019      20-105.6811
      21-105.3187      22-104.8093      23-105.7067      24 -84.8773      25 -85.4681
      26 -85.1760      27 -86.0636      28 -85.4046      29 -85.3009      30 -85.0138
      31 -85.2389      32 -86.0635      33 -85.5003      34 -84.8715      35 -85.2045
      36 -85.0081      37 -85.3851      38-125.2814      39-125.4712      40-126.1882
      41-123.5451      42-125.4185      43-126.8297      44-125.2248      45-125.5483
      46-125.2732      47-125.4908      48-125.5575      49-124.0170      50-123.9958
      51-126.8301      52-123.5449      53-125.5317      54-125.2297      55-126.2199
      56-125.0382      57-125.5285      58-125.3298      59-123.4679      60-125.3979
      61-126.7513      62-123.8625      63-126.2548      64-125.3535      65-123.4933
      66-126.2169      67-123.8825      68-125.3351      69-125.3484      70-126.7522
      71-125.4208      72-125.0312      73-125.5741      74-125.0357      75-125.4992
      76-125.2980      77-125.0469      78-125.9537      79-125.9564      80-125.0406
      81-125.6366      82-125.6296      83-125.3289      84-125.1035      85-125.5194
      86-125.0882      87-125.0659      88-125.0707      89-125.2391      90-125.2526
      91-125.0851      92-125.2785      93-126.5785      94-125.1500      95-123.8949
      96-125.9065      97-125.4153      98-125.2949      99-123.6874     100-126.3276
     101-123.6798     102-126.2855     103-123.8945     104-125.3083     105-125.2819
     106-126.6018     107-125.9187     108-125.4105     109-125.1682
 
 
 
 E-fermi :   0.6322     XC(G=0):  -6.5072     alpha+bet : -5.9275

 Fermi energy:         0.6322292353

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1409      1.00000
      2    -140.1313      1.00000
      3    -139.7843      1.00000
      4    -139.7536      1.00000
      5    -137.9294      1.00000
      6    -137.9246      1.00000
      7    -137.6556      1.00000
      8    -137.6429      1.00000
      9    -113.1038      1.00000
     10    -106.8261      1.00000
     11    -106.7929      1.00000
     12    -106.6850      1.00000
     13    -106.6751      1.00000
     14    -106.5317      1.00000
     15    -106.5259      1.00000
     16    -106.5052      1.00000
     17    -106.4987      1.00000
     18    -106.2343      1.00000
     19    -106.2165      1.00000
     20    -106.1717      1.00000
     21    -106.1421      1.00000
     22    -105.6319      1.00000
     23    -105.5830      1.00000
     24     -94.3910      1.00000
     25     -94.3819      1.00000
     26     -94.3751      1.00000
     27     -94.3640      1.00000
     28     -94.3097      1.00000
     29     -94.2995      1.00000
     30     -94.0279      1.00000
     31     -94.0127      1.00000
     32     -93.9954      1.00000
     33     -93.9845      1.00000
     34     -93.9646      1.00000
     35     -93.9332      1.00000
     36     -92.1749      1.00000
     37     -92.1693      1.00000
     38     -92.1345      1.00000
     39     -92.1307      1.00000
     40     -92.1248      1.00000
     41     -92.1161      1.00000
     42     -91.9149      1.00000
     43     -91.9012      1.00000
     44     -91.8530      1.00000
     45     -91.8440      1.00000
     46     -91.8411      1.00000
     47     -91.8316      1.00000
     48     -69.0529      1.00000
     49     -69.0401      1.00000
     50     -69.0204      1.00000
     51     -66.5660      1.00000
     52     -66.5539      1.00000
     53     -66.5447      1.00000
     54     -66.5319      1.00000
     55     -66.5199      1.00000
     56     -66.5135      1.00000
     57     -66.4272      1.00000
     58     -66.4171      1.00000
     59     -66.4161      1.00000
     60     -66.4090      1.00000
     61     -66.3977      1.00000
     62     -66.3873      1.00000
     63     -66.2862      1.00000
     64     -66.2811      1.00000
     65     -66.2721      1.00000
     66     -66.2615      1.00000
     67     -66.2575      1.00000
     68     -66.2494      1.00000
     69     -66.2404      1.00000
     70     -66.2358      1.00000
     71     -66.2246      1.00000
     72     -66.2211      1.00000
     73     -66.2034      1.00000
     74     -66.1920      1.00000
     75     -65.9909      1.00000
     76     -65.9714      1.00000
     77     -65.9684      1.00000
     78     -65.9559      1.00000
     79     -65.9275      1.00000
     80     -65.9266      1.00000
     81     -65.9110      1.00000
     82     -65.9061      1.00000
     83     -65.8969      1.00000
     84     -65.8763      1.00000
     85     -65.8676      1.00000
     86     -65.8387      1.00000
     87     -65.4028      1.00000
     88     -65.3621      1.00000
     89     -65.3513      1.00000
     90     -65.3160      1.00000
     91     -65.3136      1.00000
     92     -65.2682      1.00000
     93     -25.6462      1.00000
     94     -25.3368      1.00000
     95     -24.9428      1.00000
     96     -24.9270      1.00000
     97     -24.9035      1.00000
     98     -24.8425      1.00000
     99     -24.6758      1.00000
    100     -24.6361      1.00000
    101     -24.5280      1.00000
    102     -24.4993      1.00000
    103     -24.2872      1.00000
    104     -24.2765      1.00000
    105     -24.1672      1.00000
    106     -24.1467      1.00000
    107     -23.8892      1.00000
    108     -23.3164      1.00000
    109     -23.2846      1.00000
    110     -23.1359      1.00000
    111     -23.1119      1.00000
    112     -22.9267      1.00000
    113     -22.8429      1.00000
    114     -22.8194      1.00000
    115     -22.6498      1.00000
    116     -22.6424      1.00000
    117     -22.5725      1.00000
    118     -22.5435      1.00000
    119     -22.4785      1.00000
    120     -22.4472      1.00000
    121     -22.3485      1.00000
    122     -22.3019      1.00000
    123     -22.2246      1.00000
    124     -22.2067      1.00000
    125     -22.1968      1.00000
    126     -22.1768      1.00000
    127     -22.1340      1.00000
    128     -22.1282      1.00000
    129     -22.1103      1.00000
    130     -22.0322      1.00000
    131     -22.0017      1.00000
    132     -21.9875      1.00000
    133     -21.9654      1.00000
    134     -21.9576      1.00000
    135     -21.9524      1.00000
    136     -21.9491      1.00000
    137     -21.9359      1.00000
    138     -21.9162      1.00000
    139     -21.8999      1.00000
    140     -21.8806      1.00000
    141     -21.8493      1.00000
    142     -21.8366      1.00000
    143     -21.8029      1.00000
    144     -21.7942      1.00000
    145     -21.7731      1.00000
    146     -21.7600      1.00000
    147     -21.7197      1.00000
    148     -21.7167      1.00000
    149     -21.6965      1.00000
    150     -21.6712      1.00000
    151     -21.6364      1.00000
    152     -21.6245      1.00000
    153     -20.8104      1.00000
    154     -20.7903      1.00000
    155     -20.5607      1.00000
    156     -20.4522      1.00000
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    158     -20.0797      1.00000
    159     -20.0745      1.00000
    160     -20.0629      1.00000
    161     -19.8210      1.00000
    162     -19.7785      1.00000
    163     -19.7232      1.00000
    164     -19.5691      1.00000
    165     -14.0718      1.00000
    166     -13.2740      1.00000
    167     -13.2304      1.00000
    168     -13.1509      1.00000
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    175     -11.7662      1.00000
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    179     -11.3561      1.00000
    180     -10.7947      1.00000
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    182     -10.7293      1.00000
    183     -10.6488      1.00000
    184     -10.4303      1.00000
    185     -10.2534      1.00000
    186     -10.2422      1.00000
    187     -10.1358      1.00000
    188     -10.1116      1.00000
    189     -10.0040      1.00000
    190      -9.9657      1.00000
    191      -9.8852      1.00000
    192      -9.8512      1.00000
    193      -9.7317      1.00000
    194      -9.7085      1.00000
    195      -9.6396      1.00000
    196      -9.5361      1.00000
    197      -9.4839      1.00000
    198      -9.4559      1.00000
    199      -9.3478      1.00000
    200      -9.3153      1.00000
    201      -9.2661      1.00000
    202      -9.2398      1.00000
    203      -9.1225      1.00000
    204      -9.1017      1.00000
    205      -9.0433      1.00000
    206      -8.9987      1.00000
    207      -8.9423      1.00000
    208      -8.8726      1.00000
    209      -8.8651      1.00000
    210      -8.8379      1.00000
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    212      -8.7887      1.00000
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    221      -8.3934      1.00000
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    225      -7.9222      1.00000
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    266      -5.9379      1.00000
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    278      -5.5478      1.00000
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    280      -5.4688      1.00000
    281      -5.4551      1.00000
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    284      -5.3574      1.00000
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    287      -5.3190      1.00000
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    289      -5.2818      1.00000
    290      -5.2691      1.00000
    291      -5.2486      1.00000
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    293      -5.1893      1.00000
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    297      -5.0995      1.00000
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    299      -5.0802      1.00000
    300      -5.0656      1.00000
    301      -5.0541      1.00000
    302      -5.0312      1.00000
    303      -5.0007      1.00000
    304      -4.9876      1.00000
    305      -4.9686      1.00000
    306      -4.9274      1.00000
    307      -4.9210      1.00000
    308      -4.8441      1.00000
    309      -4.8397      1.00000
    310      -4.7718      1.00000
    311      -4.7467      1.00000
    312      -4.6990      1.00000
    313      -4.6618      1.00000
    314      -4.6504      1.00000
    315      -4.6475      1.00000
    316      -4.6053      1.00000
    317      -4.5642      1.00000
    318      -4.5075      1.00000
    319      -4.4884      1.00000
    320      -4.4792      1.00000
    321      -4.3661      1.00000
    322      -4.3625      1.00000
    323      -4.3146      1.00000
    324      -4.2687      1.00000
    325      -4.2600      1.00000
    326      -4.2425      1.00000
    327      -4.2418      1.00000
    328      -4.2043      1.00000
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    331      -4.1278      1.00000
    332      -4.1061      1.00000
    333      -4.0874      1.00000
    334      -4.0565      1.00000
    335      -4.0362      1.00000
    336      -4.0291      1.00000
    337      -4.0176      1.00000
    338      -3.9800      1.00000
    339      -3.9692      1.00000
    340      -3.9542      1.00000
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    342      -3.9189      1.00000
    343      -3.8866      1.00000
    344      -3.8533      1.00000
    345      -3.8400      1.00000
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    365      -3.3130      1.00000
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    520       9.4641      0.00000
 Fermi energy:         0.6322292353

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1408      1.00000
      2    -140.1313      1.00000
      3    -139.7841      1.00000
      4    -139.7529      1.00000
      5    -137.9289      1.00000
      6    -137.9246      1.00000
      7    -137.6556      1.00000
      8    -137.6430      1.00000
      9    -113.1791      1.00000
     10    -106.8261      1.00000
     11    -106.7929      1.00000
     12    -106.6850      1.00000
     13    -106.6751      1.00000
     14    -106.5317      1.00000
     15    -106.5259      1.00000
     16    -106.5052      1.00000
     17    -106.4987      1.00000
     18    -106.2343      1.00000
     19    -106.2165      1.00000
     20    -106.1717      1.00000
     21    -106.1421      1.00000
     22    -105.6319      1.00000
     23    -105.5830      1.00000
     24     -94.3910      1.00000
     25     -94.3819      1.00000
     26     -94.3751      1.00000
     27     -94.3640      1.00000
     28     -94.3097      1.00000
     29     -94.2995      1.00000
     30     -94.0280      1.00000
     31     -94.0127      1.00000
     32     -93.9956      1.00000
     33     -93.9848      1.00000
     34     -93.9645      1.00000
     35     -93.9334      1.00000
     36     -92.1749      1.00000
     37     -92.1693      1.00000
     38     -92.1348      1.00000
     39     -92.1306      1.00000
     40     -92.1247      1.00000
     41     -92.1162      1.00000
     42     -91.9149      1.00000
     43     -91.9012      1.00000
     44     -91.8530      1.00000
     45     -91.8440      1.00000
     46     -91.8411      1.00000
     47     -91.8316      1.00000
     48     -69.1020      1.00000
     49     -69.0883      1.00000
     50     -69.0816      1.00000
     51     -66.5660      1.00000
     52     -66.5539      1.00000
     53     -66.5447      1.00000
     54     -66.5319      1.00000
     55     -66.5199      1.00000
     56     -66.5135      1.00000
     57     -66.4272      1.00000
     58     -66.4171      1.00000
     59     -66.4161      1.00000
     60     -66.4090      1.00000
     61     -66.3977      1.00000
     62     -66.3873      1.00000
     63     -66.2863      1.00000
     64     -66.2811      1.00000
     65     -66.2722      1.00000
     66     -66.2615      1.00000
     67     -66.2575      1.00000
     68     -66.2493      1.00000
     69     -66.2404      1.00000
     70     -66.2358      1.00000
     71     -66.2245      1.00000
     72     -66.2211      1.00000
     73     -66.2034      1.00000
     74     -66.1920      1.00000
     75     -65.9909      1.00000
     76     -65.9714      1.00000
     77     -65.9684      1.00000
     78     -65.9559      1.00000
     79     -65.9275      1.00000
     80     -65.9266      1.00000
     81     -65.9110      1.00000
     82     -65.9061      1.00000
     83     -65.8969      1.00000
     84     -65.8763      1.00000
     85     -65.8676      1.00000
     86     -65.8387      1.00000
     87     -65.4028      1.00000
     88     -65.3621      1.00000
     89     -65.3513      1.00000
     90     -65.3160      1.00000
     91     -65.3136      1.00000
     92     -65.2682      1.00000
     93     -25.6456      1.00000
     94     -25.3359      1.00000
     95     -24.9417      1.00000
     96     -24.9259      1.00000
     97     -24.9032      1.00000
     98     -24.8423      1.00000
     99     -24.6714      1.00000
    100     -24.6331      1.00000
    101     -24.5261      1.00000
    102     -24.4971      1.00000
    103     -24.2871      1.00000
    104     -24.2765      1.00000
    105     -24.1672      1.00000
    106     -24.1467      1.00000
    107     -23.8890      1.00000
    108     -23.3150      1.00000
    109     -23.2844      1.00000
    110     -23.1337      1.00000
    111     -23.1095      1.00000
    112     -22.9248      1.00000
    113     -22.8427      1.00000
    114     -22.8189      1.00000
    115     -22.6495      1.00000
    116     -22.6380      1.00000
    117     -22.5693      1.00000
    118     -22.5400      1.00000
    119     -22.4763      1.00000
    120     -22.4446      1.00000
    121     -22.3484      1.00000
    122     -22.3018      1.00000
    123     -22.2246      1.00000
    124     -22.2065      1.00000
    125     -22.1965      1.00000
    126     -22.1766      1.00000
    127     -22.1331      1.00000
    128     -22.1184      1.00000
    129     -22.1072      1.00000
    130     -22.0304      1.00000
    131     -22.0009      1.00000
    132     -21.9854      1.00000
    133     -21.9650      1.00000
    134     -21.9572      1.00000
    135     -21.9511      1.00000
    136     -21.9383      1.00000
    137     -21.9344      1.00000
    138     -21.9123      1.00000
    139     -21.8998      1.00000
    140     -21.8805      1.00000
    141     -21.8487      1.00000
    142     -21.8363      1.00000
    143     -21.8018      1.00000
    144     -21.7937      1.00000
    145     -21.7726      1.00000
    146     -21.7585      1.00000
    147     -21.7197      1.00000
    148     -21.7167      1.00000
    149     -21.6964      1.00000
    150     -21.6712      1.00000
    151     -21.6364      1.00000
    152     -21.6245      1.00000
    153     -20.8100      1.00000
    154     -20.7854      1.00000
    155     -20.5606      1.00000
    156     -20.4521      1.00000
    157     -20.1028      1.00000
    158     -20.0789      1.00000
    159     -20.0740      1.00000
    160     -20.0526      1.00000
    161     -19.8209      1.00000
    162     -19.7783      1.00000
    163     -19.7230      1.00000
    164     -19.5688      1.00000
    165     -14.0712      1.00000
    166     -13.2719      1.00000
    167     -13.2295      1.00000
    168     -13.1495      1.00000
    169     -12.9821      1.00000
    170     -12.5667      1.00000
    171     -12.1641      1.00000
    172     -12.1042      1.00000
    173     -12.0611      1.00000
    174     -12.0313      1.00000
    175     -11.7660      1.00000
    176     -11.7484      1.00000
    177     -11.7337      1.00000
    178     -11.4727      1.00000
    179     -11.3560      1.00000
    180     -10.7931      1.00000
    181     -10.7604      1.00000
    182     -10.7278      1.00000
    183     -10.6482      1.00000
    184     -10.4280      1.00000
    185     -10.2505      1.00000
    186     -10.2412      1.00000
    187     -10.1354      1.00000
    188     -10.1110      1.00000
    189     -10.0032      1.00000
    190      -9.9644      1.00000
    191      -9.8846      1.00000
    192      -9.8494      1.00000
    193      -9.7309      1.00000
    194      -9.7080      1.00000
    195      -9.6389      1.00000
    196      -9.5349      1.00000
    197      -9.4827      1.00000
    198      -9.4554      1.00000
    199      -9.3470      1.00000
    200      -9.3148      1.00000
    201      -9.2633      1.00000
    202      -9.2375      1.00000
    203      -9.1202      1.00000
    204      -9.1014      1.00000
    205      -9.0415      1.00000
    206      -8.9970      1.00000
    207      -8.9415      1.00000
    208      -8.8717      1.00000
    209      -8.8646      1.00000
    210      -8.8375      1.00000
    211      -8.7897      1.00000
    212      -8.7850      1.00000
    213      -8.7800      1.00000
    214      -8.7409      1.00000
    215      -8.6831      1.00000
    216      -8.6038      1.00000
    217      -8.5576      1.00000
    218      -8.5040      1.00000
    219      -8.4794      1.00000
    220      -8.4247      1.00000
    221      -8.3925      1.00000
    222      -8.3883      1.00000
    223      -8.2318      1.00000
    224      -8.1928      1.00000
    225      -7.9212      1.00000
    226      -7.6456      1.00000
    227      -7.6233      1.00000
    228      -7.4379      1.00000
    229      -7.4173      1.00000
    230      -7.3639      1.00000
    231      -7.3263      1.00000
    232      -7.1612      1.00000
    233      -7.1196      1.00000
    234      -7.0701      1.00000
    235      -7.0386      1.00000
    236      -6.9995      1.00000
    237      -6.9856      1.00000
    238      -6.8252      1.00000
    239      -6.7877      1.00000
    240      -6.7583      1.00000
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    242      -6.6745      1.00000
    243      -6.6273      1.00000
    244      -6.5965      1.00000
    245      -6.5738      1.00000
    246      -6.5630      1.00000
    247      -6.5127      1.00000
    248      -6.5071      1.00000
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    250      -6.4689      1.00000
    251      -6.4500      1.00000
    252      -6.4399      1.00000
    253      -6.3932      1.00000
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    255      -6.3614      1.00000
    256      -6.3440      1.00000
    257      -6.3283      1.00000
    258      -6.2892      1.00000
    259      -6.2670      1.00000
    260      -6.2349      1.00000
    261      -6.2250      1.00000
    262      -6.1480      1.00000
    263      -6.1410      1.00000
    264      -6.0726      1.00000
    265      -6.0522      1.00000
    266      -5.9369      1.00000
    267      -5.8590      1.00000
    268      -5.8430      1.00000
    269      -5.8372      1.00000
    270      -5.8271      1.00000
    271      -5.8103      1.00000
    272      -5.7944      1.00000
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    274      -5.7508      1.00000
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    276      -5.6794      1.00000
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    300      -5.0655      1.00000
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    416       6.4428      0.00000
    417       6.4880      0.00000
    418       6.4944      0.00000
    419       6.5477      0.00000
    420       6.6017      0.00000
    421       6.6441      0.00000
    422       6.7002      0.00000
    423       6.7176      0.00000
    424       6.7457      0.00000
    425       6.7928      0.00000
    426       6.8022      0.00000
    427       6.8312      0.00000
    428       6.8401      0.00000
    429       6.8757      0.00000
    430       6.8797      0.00000
    431       6.9354      0.00000
    432       6.9451      0.00000
    433       6.9643      0.00000
    434       6.9848      0.00000
    435       7.0051      0.00000
    436       7.0357      0.00000
    437       7.0434      0.00000
    438       7.0767      0.00000
    439       7.1142      0.00000
    440       7.1409      0.00000
    441       7.1501      0.00000
    442       7.1824      0.00000
    443       7.2027      0.00000
    444       7.2356      0.00000
    445       7.2697      0.00000
    446       7.3266      0.00000
    447       7.3307      0.00000
    448       7.3576      0.00000
    449       7.3752      0.00000
    450       7.4165      0.00000
    451       7.4525      0.00000
    452       7.4889      0.00000
    453       7.5129      0.00000
    454       7.5351      0.00000
    455       7.5787      0.00000
    456       7.6070      0.00000
    457       7.6211      0.00000
    458       7.6697      0.00000
    459       7.6808      0.00000
    460       7.7024      0.00000
    461       7.7108      0.00000
    462       7.7501      0.00000
    463       7.7594      0.00000
    464       7.7783      0.00000
    465       7.8045      0.00000
    466       7.8507      0.00000
    467       7.8795      0.00000
    468       7.8873      0.00000
    469       7.9128      0.00000
    470       7.9715      0.00000
    471       7.9956      0.00000
    472       8.0059      0.00000
    473       8.0751      0.00000
    474       8.0811      0.00000
    475       8.1354      0.00000
    476       8.1415      0.00000
    477       8.1588      0.00000
    478       8.1703      0.00000
    479       8.2105      0.00000
    480       8.2430      0.00000
    481       8.2618      0.00000
    482       8.2828      0.00000
    483       8.3159      0.00000
    484       8.3499      0.00000
    485       8.3930      0.00000
    486       8.4259      0.00000
    487       8.4327      0.00000
    488       8.4475      0.00000
    489       8.5029      0.00000
    490       8.5518      0.00000
    491       8.5851      0.00000
    492       8.6180      0.00000
    493       8.6341      0.00000
    494       8.7091      0.00000
    495       8.7386      0.00000
    496       8.7544      0.00000
    497       8.7741      0.00000
    498       8.7985      0.00000
    499       8.8353      0.00000
    500       8.8526      0.00000
    501       8.8811      0.00000
    502       8.9254      0.00000
    503       8.9451      0.00000
    504       8.9611      0.00000
    505       8.9866      0.00000
    506       9.0345      0.00000
    507       9.0409      0.00000
    508       9.1044      0.00000
    509       9.1289      0.00000
    510       9.1387      0.00000
    511       9.1986      0.00000
    512       9.2486      0.00000
    513       9.2797      0.00000
    514       9.2836      0.00000
    515       9.2928      0.00000
    516       9.3199      0.00000
    517       9.3728      0.00000
    518       9.3891      0.00000
    519       9.4388      0.00000
    520       9.4722      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
-80.067  15.869 -16.211  -0.017   0.040   0.019  -0.015   0.035
 15.869   3.733  -6.572   0.004  -0.008  -0.003   0.004  -0.007
-16.211  -6.572  15.462  -0.006   0.011   0.004  -0.002   0.005
 -0.017   0.004  -0.006 -72.653  -0.013   0.012 -63.355  -0.011
  0.040  -0.008   0.011  -0.013 -72.626  -0.003  -0.011 -63.333
  0.019  -0.003   0.004   0.012  -0.003 -72.658   0.010  -0.003
 -0.015   0.004  -0.002 -63.355  -0.011   0.010 -55.301  -0.010
  0.035  -0.007   0.005  -0.011 -63.333  -0.003  -0.010 -55.283
  0.017  -0.002   0.003   0.010  -0.003 -63.359   0.008  -0.002
 -0.018  -0.001   0.018   8.992  -0.007   0.007   5.361  -0.005
  0.031  -0.000  -0.016  -0.007   9.013   0.000  -0.005   5.377
  0.008  -0.003   0.007   0.007   0.000   8.991   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.014   0.000   0.030  -0.012
  0.019  -0.005   0.017   0.010   0.038  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.014   0.034   0.000   0.013
 -0.003   0.000  -0.001   0.016  -0.000   0.014   0.014  -0.000
 -0.011   0.003  -0.002  -0.010  -0.001   0.011  -0.008  -0.001
  0.010  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.013
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.006  -0.030
  0.002  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.014  -0.001  -0.011  -0.013  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.006   0.006   0.003   0.027  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.013   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.003   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.003
  0.003   0.003  -0.000  -0.006  -0.003  -0.002  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.014  15.872 -16.248  -0.013   0.035   0.018  -0.011   0.030
 15.872   3.763  -6.475   0.002  -0.005  -0.002   0.002  -0.004
-16.248  -6.475  15.979   0.003  -0.002   0.003   0.002   0.000
 -0.013   0.002   0.003 -72.691  -0.002   0.003 -63.394  -0.003
  0.035  -0.005  -0.002  -0.002 -72.697  -0.004  -0.003 -63.396
  0.018  -0.002   0.003   0.003  -0.004 -72.692   0.003  -0.004
 -0.011   0.002   0.002 -63.394  -0.003   0.003 -55.333  -0.003
  0.030  -0.004   0.000  -0.003 -63.396  -0.004  -0.003 -55.332
  0.016  -0.001   0.003   0.003  -0.004 -63.395   0.003  -0.003
 -0.007   0.000  -0.005   8.909   0.013  -0.006   5.304   0.014
  0.016  -0.003   0.016   0.013   8.869  -0.002   0.014   5.262
  0.006  -0.004   0.009  -0.006  -0.002   8.915  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.009
 -0.003   0.012  -0.016   0.010   0.034  -0.006   0.010   0.030
 -0.005   0.001  -0.001  -0.001   0.015   0.032  -0.001   0.014
 -0.000  -0.001   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.009   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.005  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.003  -0.009   0.000  -0.009  -0.008   0.000
 -0.007  -0.004   0.003   0.003  -0.000   0.000   0.001  -0.000
  0.019   0.009  -0.006   0.002  -0.003  -0.000  -0.001  -0.002
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.000   0.002   0.000   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.002  -0.005   0.007   0.002  -0.005
 -0.004  -0.003  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.007   0.003   0.002  -0.008   0.003
  0.000   0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.066  -0.080   0.004  -0.071   0.085  -0.005   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.066  -0.000   1.982  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.024  -0.004
  0.001  -0.080   0.000  -0.022   2.037   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.030  -0.015   0.032
  0.000   0.004   0.000  -0.003   0.010   1.975   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.018  -0.005   0.001   0.017
  0.001  -0.071   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.019  -0.046  -0.026   0.005
 -0.001   0.085  -0.000   0.023  -0.064  -0.011  -0.025   0.098   0.012   0.001  -0.002  -0.000   0.006  -0.032   0.016  -0.035
 -0.000  -0.005  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.020   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.018  -0.019   0.006   0.020   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036  -0.000   0.042   0.030  -0.005  -0.046  -0.032   0.006   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.024  -0.015   0.001  -0.026   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.032   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.009  -0.000  -0.011  -0.010   0.015   0.012   0.011  -0.016  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.003  -0.002  -0.000   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.080  -0.118  -0.011  -0.087   0.128   0.012   0.002  -0.004  -0.000   0.021  -0.035   0.066   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.080  -0.000   0.004  -0.008  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.016  -0.004  -0.004
  0.000  -0.118   0.000  -0.008   0.011   0.001   0.010  -0.018  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.036   0.002
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.087   0.000  -0.007   0.010   0.002   0.011  -0.012  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.128  -0.000   0.010  -0.018  -0.001  -0.012   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.035   0.000  -0.016   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.066  -0.000  -0.004  -0.036   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.002  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.005   0.000  -0.020  -0.004  -0.006   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   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   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -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      0.0048: real time      0.0048
    FORNL :  cpu time      0.2604: real time      0.2610
    STRESS:  cpu time      2.7887: real time      2.7953
    FORCOR:  cpu time      0.4262: real time      0.4272
    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   964.82576   964.82576   964.82576
  Ewald   -1928.98896  -250.97357 -2028.56819   652.24721  -282.86642   120.25959
  Hartree 21334.99557 22848.67640 21092.11582   587.61521  -268.48768    42.23986
  E(xc)   -4581.28536 -4581.42803 -4580.66166     0.31258    -0.15705     0.25444
  Local  -34762.68183-37955.19082-34416.81272 -1241.58847   555.08241  -159.07302
  n-local   422.65588   427.10564   413.97156    -3.16717     9.61448     2.58445
  augment  3759.15047  3759.19859  3759.79500     0.65714    -0.39866     0.35578
  Kinetic 14791.70119 14788.15524 14795.68494     3.89013   -12.73635    -6.60322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.37272     0.36922     0.35051    -0.03337     0.05072     0.01789
  in kB       0.25171     0.24934     0.23671    -0.02254     0.03425     0.01208
  external pressure =        0.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.49
      direct lattice vectors                 reciprocal lattice vectors
    13.706665561  0.078695810  0.025435367     0.072717296  0.041903832 -0.000365885
    -6.791275242 11.785516194  0.041328632    -0.000484770  0.084572069 -0.000428238
     0.030839574  0.074300838 14.638647867    -0.000124981 -0.000311578  0.068314165

  length of vectors
    13.706915072 13.602261556 14.638868913     0.083927767  0.084574543  0.068314990


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.676E+03 0.349E+03 -.906E+03   0.676E+03 -.351E+03 0.910E+03   -.438E+00 0.265E+01 -.419E+01
   -.751E+02 0.126E+03 -.283E+03   0.782E+02 -.120E+03 0.285E+03   -.316E+01 -.565E+01 -.149E+01
   -.283E+03 0.206E+03 -.878E+02   0.288E+03 -.198E+03 0.902E+02   -.546E+01 -.807E+01 -.237E+01
   0.245E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.519E+01 0.816E+01 0.196E+01
   0.202E+03 -.179E+03 0.239E+03   -.205E+03 0.173E+03 -.241E+03   0.320E+01 0.597E+01 0.168E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.288E+01 0.748E+01 -.181E+01
   0.311E+03 -.965E+02 0.303E+03   -.314E+03 0.911E+02 -.301E+03   0.295E+01 0.541E+01 -.238E+01
   -.232E+03 -.135E+02 -.327E+03   0.235E+03 0.192E+02 0.324E+03   -.295E+01 -.569E+01 0.228E+01
   -.311E+03 0.148E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.297E+01 -.743E+01 0.159E+01
   -.178E+03 -.101E+03 0.730E+02   0.178E+03 0.993E+02 -.722E+02   0.274E+00 0.162E+01 -.810E+00
   0.287E+03 -.439E+02 0.112E+03   -.287E+03 0.434E+02 -.111E+03   -.163E+00 0.455E+00 -.567E+00
   -.554E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.432E+02 -.149E+03   0.284E+03 -.428E+02 0.149E+03   0.227E+00 -.417E+00 0.760E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.392E+01 -.279E+01 -.342E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.786E+00 -.140E+01 0.101E+01
   -.517E+02 0.270E+03 0.180E+03   0.459E+02 -.268E+03 -.183E+03   0.573E+01 -.210E+01 0.329E+01
   -.141E+03 -.312E+03 0.290E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.379E+01 -.771E+01
   -.251E+03 -.154E+03 0.285E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.933E+00 -.758E+01
   0.122E+02 0.361E+03 0.268E+03   -.137E+02 -.353E+03 -.269E+03   0.153E+01 -.813E+01 0.995E+00
   -.204E+02 -.332E+03 -.257E+03   0.218E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.129E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.254E+01 -.616E+00 0.748E+01
   0.475E+01 -.324E+03 -.104E+03   0.120E+01 0.321E+03 0.107E+03   -.597E+01 0.246E+01 -.301E+01
   0.338E+03 0.210E+03 0.909E+01   -.341E+03 -.206E+03 -.167E+02   0.374E+01 -.371E+01 0.759E+01
   -.155E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.187E+00 -.561E+00 -.308E+00
   -.192E+02 -.108E+03 -.133E+03   0.194E+02 0.107E+03 0.138E+03   -.198E+00 0.148E+01 -.464E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.347E+02 0.110E+03   0.355E+01 0.365E+00 0.256E+01
   0.133E+03 0.713E+02 -.261E+02   -.135E+03 -.699E+02 0.221E+02   0.238E+01 -.148E+01 0.423E+01
   0.110E+03 -.870E+01 -.598E+02   -.108E+03 0.107E+02 0.570E+02   -.180E+01 -.206E+01 0.290E+01
   -.182E+02 -.190E+03 -.227E+02   0.194E+02 0.190E+03 0.269E+02   -.134E+01 0.312E+00 -.440E+01
   -.974E+02 0.741E+02 -.828E+02   0.968E+02 -.737E+02 0.824E+02   0.671E+00 -.347E+00 0.428E+00
   0.880E+02 0.119E+03 0.128E+03   -.895E+02 -.118E+03 -.132E+03   0.152E+01 -.841E+00 0.439E+01
   -.139E+03 -.215E+02 0.743E+02   0.141E+03 0.199E+02 -.705E+02   -.241E+01 0.168E+01 -.399E+01
   0.987E+01 0.134E+03 0.130E+03   -.101E+02 -.132E+03 -.135E+03   0.238E+00 -.158E+01 0.463E+01
   0.125E+02 0.991E+02 0.622E+02   -.126E+02 -.997E+02 -.626E+02   0.907E-01 0.589E+00 0.372E+00
   -.150E+03 -.429E+02 0.109E+03   0.154E+03 0.433E+02 -.107E+03   -.359E+01 -.504E+00 -.265E+01
   0.956E+02 -.681E+02 0.649E+02   -.949E+02 0.677E+02 -.647E+02   -.701E+00 0.332E+00 -.209E+00
   -.869E+02 0.147E+02 0.332E+02   0.852E+02 -.165E+02 -.304E+02   0.180E+01 0.188E+01 -.296E+01
   -.161E+03 0.188E+02 -.228E+03   0.164E+03 -.434E+02 0.244E+03   -.310E+01 0.247E+02 -.157E+02
   -.138E+03 0.136E+02 -.306E+03   0.139E+03 -.422E+02 0.322E+03   -.898E+00 0.287E+02 -.163E+02
   0.202E+03 -.143E+03 -.353E+03   -.194E+03 0.155E+03 0.378E+03   -.780E+01 -.119E+02 -.259E+02
   -.248E+03 -.246E+02 0.244E+03   0.269E+03 0.258E+02 -.251E+03   -.213E+02 -.124E+01 0.705E+01
   0.220E+03 -.583E+02 0.276E+03   -.225E+03 0.865E+02 -.288E+03   0.476E+01 -.283E+02 0.118E+02
   0.130E+03 -.991E+02 -.211E+03   -.120E+03 0.116E+03 0.232E+03   -.101E+02 -.165E+02 -.209E+02
   -.781E+02 -.139E+03 0.113E+03   0.106E+03 0.129E+03 -.113E+03   -.278E+02 0.959E+01 0.668E+00
   0.482E+02 -.201E+03 -.267E+03   -.276E+02 0.216E+03 0.289E+03   -.207E+02 -.155E+02 -.221E+02
   0.162E+03 -.114E+02 0.212E+03   -.165E+03 0.359E+02 -.228E+03   0.276E+01 -.245E+02 0.160E+02
   0.128E+03 -.502E+01 0.308E+03   -.129E+03 0.337E+02 -.325E+03   0.849E+00 -.288E+02 0.167E+02
   -.149E+03 -.420E+02 -.480E+02   0.154E+03 0.137E+02 0.594E+02   -.521E+01 0.284E+02 -.114E+02
   -.205E+03 0.273E+02 0.159E+03   0.225E+03 -.246E+02 -.157E+03   -.194E+02 -.270E+01 -.216E+01
   0.226E+03 -.354E+02 -.175E+03   -.246E+03 0.327E+02 0.175E+03   0.199E+02 0.269E+01 0.118E+00
   -.160E+03 0.160E+03 0.265E+03   0.150E+03 -.175E+03 -.286E+03   0.104E+02 0.156E+02 0.203E+02
   0.196E+03 0.757E+01 -.184E+03   -.217E+03 -.879E+01 0.191E+03   0.211E+02 0.124E+01 -.631E+01
   -.275E+02 0.207E+03 0.248E+03   0.663E+01 -.223E+03 -.270E+03   0.209E+02 0.160E+02 0.218E+02
   0.829E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.952E+01 0.561E+00
   -.189E+03 0.128E+03 0.335E+03   0.182E+03 -.140E+03 -.361E+03   0.712E+01 0.122E+02 0.255E+02
   -.189E+03 -.292E+03 0.905E+02   0.182E+03 0.323E+03 -.837E+02   0.722E+01 -.309E+02 -.688E+01
   -.170E+03 -.282E+03 0.192E+02   0.162E+03 0.315E+03 -.137E+02   0.768E+01 -.334E+02 -.543E+01
   0.399E+03 -.628E+02 -.370E+02   -.427E+03 0.492E+02 0.510E+02   0.277E+02 0.136E+02 -.140E+02
   -.223E+03 0.301E+03 -.140E+03   0.235E+03 -.313E+03 0.152E+03   -.120E+02 0.119E+02 -.120E+02
   -.977E+02 -.378E+03 0.184E+03   0.828E+02 0.407E+03 -.184E+03   0.150E+02 -.294E+02 -.237E-01
   0.387E+03 -.158E+03 0.222E+02   -.413E+03 0.159E+03 -.540E+01   0.269E+02 -.626E+00 -.169E+02
   -.173E+03 0.183E+03 -.207E+03   0.181E+03 -.192E+03 0.219E+03   -.813E+01 0.910E+01 -.119E+02
   0.400E+03 -.209E+03 0.532E+02   -.431E+03 0.207E+03 -.425E+02   0.311E+02 0.235E+01 -.107E+02
   -.589E+02 0.276E+03 0.413E+02   0.790E+02 -.279E+03 -.264E+02   -.202E+02 0.279E+01 -.149E+02
   0.200E+03 -.314E+03 0.159E+03   -.213E+03 0.326E+03 -.170E+03   0.122E+02 -.121E+02 0.112E+02
   -.338E+03 0.218E+03 -.102E+03   0.369E+03 -.216E+03 0.903E+02   -.313E+02 -.174E+01 0.117E+02
   0.176E+03 -.212E+03 0.178E+03   -.184E+03 0.220E+03 -.190E+03   0.718E+01 -.810E+01 0.126E+02
   0.561E+02 -.270E+03 -.520E+02   -.767E+02 0.273E+03 0.373E+02   0.206E+02 -.376E+01 0.148E+02
   -.408E+03 0.580E+02 0.217E+02   0.436E+03 -.443E+02 -.356E+02   -.278E+02 -.138E+02 0.140E+02
   -.392E+03 0.223E+03 0.198E+02   0.419E+03 -.224E+03 -.366E+02   -.267E+02 0.167E+00 0.168E+02
   0.255E+03 0.331E+03 -.275E+02   -.241E+03 -.361E+03 0.270E+02   -.139E+02 0.301E+02 0.492E+00
   0.169E+03 0.289E+03 -.117E+03   -.161E+03 -.320E+03 0.111E+03   -.771E+01 0.314E+02 0.571E+01
   0.164E+03 0.317E+03 -.442E+02   -.156E+03 -.350E+03 0.394E+02   -.812E+01 0.331E+02 0.489E+01
   0.682E+02 -.142E+03 -.331E+03   -.463E+02 0.148E+03 0.355E+03   -.219E+02 -.611E+01 -.242E+02
   0.398E+02 -.220E+03 -.362E+03   -.163E+02 0.232E+03 0.382E+03   -.235E+02 -.121E+02 -.202E+02
   0.834E+02 0.101E+03 -.332E+03   -.941E+02 -.798E+02 0.349E+03   0.107E+02 -.214E+02 -.178E+02
   -.146E+02 0.250E+03 0.357E+03   -.918E+01 -.264E+03 -.381E+03   0.238E+02 0.143E+02 0.246E+02
   -.107E+03 -.137E+03 0.274E+03   0.122E+03 0.116E+03 -.287E+03   -.151E+02 0.218E+02 0.134E+02
   0.150E+03 0.201E+03 -.139E+03   -.166E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.110E+02
   -.709E+02 0.126E+03 0.306E+03   0.496E+02 -.133E+03 -.331E+03   0.213E+02 0.648E+01 0.245E+02
   0.141E+03 0.123E+03 -.210E+03   -.161E+03 -.108E+03 0.221E+03   0.200E+02 -.149E+02 -.108E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.869E+02 -.180E+03   -.199E+02 0.151E+02 0.959E+01
   -.108E+03 -.114E+03 0.321E+03   0.120E+03 0.935E+02 -.338E+03   -.118E+02 0.209E+02 0.172E+02
   0.977E+01 -.317E+03 -.266E+03   0.140E+02 0.331E+03 0.290E+03   -.238E+02 -.140E+02 -.241E+02
   -.512E+02 0.244E+03 0.359E+03   0.278E+02 -.256E+03 -.380E+03   0.235E+02 0.119E+02 0.208E+02
   0.227E+03 -.802E+02 0.406E+03   -.239E+03 0.777E+02 -.429E+03   0.122E+02 0.251E+01 0.223E+02
   -.146E+03 0.327E+02 -.437E+03   0.156E+03 -.309E+02 0.456E+03   -.102E+02 -.182E+01 -.193E+02
   0.191E+03 -.743E+02 0.414E+03   -.201E+03 0.718E+02 -.434E+03   0.937E+01 0.253E+01 0.208E+02
   0.188E+03 -.195E+02 0.282E+03   -.184E+03 0.400E+02 -.305E+03   -.344E+01 -.205E+02 0.226E+02
   -.187E+03 0.237E+02 -.301E+03   0.184E+03 -.437E+02 0.324E+03   0.364E+01 0.201E+02 -.232E+02
   -.254E+03 0.105E+03 -.382E+03   0.266E+03 -.103E+03 0.406E+03   -.120E+02 -.233E+01 -.231E+02
   0.132E+03 -.238E+03 -.957E+02   -.136E+03 0.250E+03 0.754E+02   0.399E+01 -.125E+02 0.204E+02
   0.135E+03 -.255E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.640E+01 -.157E+02 0.742E+01
   0.146E+03 0.277E+03 -.730E+02   -.147E+03 -.293E+03 0.471E+02   0.372E+00 0.168E+02 0.259E+02
   -.463E+03 -.623E+02 0.530E+02   0.487E+03 0.567E+02 -.601E+02   -.241E+02 0.566E+01 0.714E+01
   0.166E+03 0.388E+03 0.347E+02   -.170E+03 -.415E+03 -.580E+02   0.370E+01 0.278E+02 0.233E+02
   0.102E+03 0.276E+03 -.355E+02   -.102E+03 -.300E+03 0.125E+02   -.163E+00 0.233E+02 0.231E+02
   -.380E+03 0.857E+02 -.105E+03   0.406E+03 -.943E+02 0.865E+02   -.257E+02 0.863E+01 0.183E+02
   -.440E+03 0.640E+02 0.122E+03   0.457E+03 -.695E+02 -.129E+03   -.180E+02 0.553E+01 0.706E+01
   0.938E+02 -.328E+03 -.140E+03   -.941E+02 0.345E+03 0.131E+03   0.299E+00 -.165E+02 0.831E+01
   0.412E+03 -.587E+02 -.110E+03   -.430E+03 0.633E+02 0.118E+03   0.180E+02 -.467E+01 -.727E+01
   0.233E+02 0.301E+03 0.172E+03   -.238E+02 -.320E+03 -.164E+03   0.570E+00 0.181E+02 -.823E+01
   0.538E+03 -.844E+02 -.985E+01   -.563E+03 0.923E+02 0.164E+02   0.244E+02 -.783E+01 -.655E+01
   0.373E+03 -.642E+02 0.765E+02   -.398E+03 0.715E+02 -.582E+02   0.251E+02 -.738E+01 -.183E+02
   -.129E+03 0.232E+03 0.719E+02   0.132E+03 -.244E+03 -.515E+02   -.311E+01 0.120E+02 -.205E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.628E+01 0.150E+02 -.767E+01
   -.186E+03 -.339E+03 -.136E+01   0.192E+03 0.365E+03 0.250E+02   -.533E+01 -.263E+02 -.237E+02
   -.847E+02 -.295E+03 -.396E+01   0.843E+02 0.320E+03 0.264E+02   0.342E+00 -.249E+02 -.225E+02
   -.150E+03 -.295E+03 0.886E+02   0.150E+03 0.312E+03 -.628E+02   0.172E+00 -.172E+02 -.259E+02
 -----------------------------------------------------------------------------------------------
   0.198E+01 -.471E+01 0.287E+01   -.105E-11 -.853E-12 -.159E-11   -.239E+01 0.507E+01 -.304E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04532      4.56070      9.34172        -0.018570      0.101351      0.006852
      1.56095      5.22349     11.33458        -0.002289      0.001740      0.005498
      8.39938      1.30569      6.43609        -0.004684     -0.010669     -0.004570
     -1.48954     10.64748      8.26893         0.010220      0.003489      0.001600
      5.39063      6.68744      3.31772         0.000795     -0.004000     -0.003052
     -2.99992      7.98783      8.16011         0.002785      0.010913     -0.003002
      3.75980      4.07349      3.37940         0.011321      0.011140     -0.004321
      3.18188      7.86060     11.28482        -0.009771     -0.012724     -0.003161
      9.92896      3.94121      6.55543        -0.007257     -0.007470      0.001950
     -3.63493     11.83079     13.14972         0.000710     -0.001752     -0.003151
     -1.51168      2.74932     13.05712        -0.001289      0.001610     -0.007066
      5.38411      9.17149     13.18769         0.001617     -0.000531      0.004136
      8.45836      9.18807      1.64770         0.000937     -0.002146      0.006130
      1.57212      2.75837      1.45726        -0.001901     -0.005303     -0.003259
     10.58355      0.09819      1.55287         0.001183     -0.005111      0.004645
     -1.50669      5.25543      8.20218         0.003042     -0.004153      0.001149
      3.14705      7.84294      8.25657        -0.000585     -0.003468     -0.006046
      9.97399      3.90927      3.40554        -0.001337      0.000062     -0.005746
      5.28354      1.32045      3.44114         0.002709      0.000886      0.000136
      1.66282     10.61340     11.26088         0.000390      0.000064     -0.000932
     -3.01811      8.02159     11.31233        -0.000728      0.001656      0.002953
      8.43550      6.68335      6.50272        -0.008830      0.007403     -0.000220
      3.73764      4.08675      6.38667         0.007031      0.004521      0.020962
     -1.49004      2.67975      1.61956         0.000559     -0.001547      0.002561
     -1.41769     10.71429     11.39878         0.007748      0.008718      0.000350
     -1.45627      5.28515     11.40645         0.006614     -0.005058      0.005253
      5.34162      1.29590      6.48685         0.007375     -0.008964      0.009432
      5.40405      9.14805      1.67312        -0.003076     -0.012435      0.010175
      5.38154      6.75080      6.44682        -0.003035      0.000104     -0.011178
     -3.68490     11.77399      1.55953        -0.004349     -0.010384      0.001691
      1.52494      5.16140      8.21766         0.000440      0.002136      0.006753
      1.57448     10.63391      8.19087        -0.002673      0.008095     -0.006392
      8.36155      1.23465      3.29977        -0.002429     -0.003472      0.000862
      8.44677      9.24457     13.08312        -0.000840      0.000308     -0.001652
      8.41611      6.65560      3.30157        -0.004518      0.001993     -0.010191
     10.63545      0.15563     13.12613        -0.003560     -0.000867     -0.004695
      1.53932      2.78336     13.00026         0.003495      0.008585     -0.009935
     11.73460      1.33301      1.95827        -0.004493     -0.011954      0.007763
     -1.87705      9.31314     11.73116        -0.006035     -0.015753      0.005450
      0.03928      5.46453     11.87504         0.007210     -0.000895     -0.000652
     -1.80783      6.92801      7.99145         0.006809     -0.002407     -0.000597
      1.93248      6.60706      7.97694         0.008160      0.005196     -0.003625
      6.83118      1.57865      6.84870        -0.004494      0.000550     -0.003493
      4.93513     10.87349     13.17772         0.017329     -0.010955      0.009138
      6.80743      9.48881      2.15750         0.007654      0.000495      0.004114
     -4.77391     10.58771     12.73633         0.004380      0.010421     -0.009659
      8.82407      2.63371      2.96267         0.004055      0.007336     -0.005554
      4.98222      5.29772      6.70694        -0.007878     -0.012334      0.023724
      4.94062      2.97921      3.48904         0.005734     -0.003897      0.008387
      1.99470      8.95109     11.24869        -0.004493     -0.003373     -0.007825
      0.07636     10.37941      7.85058        -0.005479     -0.003861     -0.002493
      8.74011      5.01006      6.69825        -0.005030      0.003168     -0.002276
      0.13281      2.43329     12.53200        -0.006319     -0.002322     -0.001568
      2.01417      1.05437      1.46443        -0.014060      0.005149     -0.008652
      6.92710      6.45884      2.81609        -0.006954     -0.003572     -0.002266
     11.34522      3.78305      2.34761        -0.007617      0.006938      0.006294
     -2.27899     11.76947     12.06059        -0.007977      0.007440      0.007925
     -2.06463      4.16969     12.23894        -0.002826     -0.008715      0.006614
     11.14740      4.20324      7.53594         0.006878      0.002907      0.005900
      4.35845      7.72008      7.00555        -0.012109      0.007702      0.008460
      4.84193      0.27100      7.53231        -0.002277      0.001025     -0.002783
      4.29529      8.18414     12.36934         0.007840      0.007577      0.005584
      4.82360      8.03406      2.59462        -0.001504     -0.001833      0.003599
      4.23321      0.37286      2.45913         0.005613      0.009778      0.006372
     -4.23145      7.73194      7.19205        -0.008163     -0.003134     -0.006649
      2.12483      3.87352     12.05690         0.003253     -0.001936     -0.000177
      2.67739      3.72344      2.27604        -0.006931     -0.013054      0.002319
      2.70591     11.57752     12.23200         0.005352     -0.007376      0.000352
      9.02176      7.77270      2.46899        -0.000153      0.002467     -0.008630
      2.06588     11.67555      7.15912         0.003858      0.001049     -0.004335
      2.52818      4.18157      7.63480         0.009117     -0.006848     -0.006184
     -4.37778      8.13241     12.38301         0.010712     -0.011260     -0.008279
      9.23203      0.17679      2.65098         0.006392     -0.009440     -0.006035
     -0.05215      2.82944      2.08599         0.012228     -0.001285      0.005011
      0.02629     10.93553     11.77881         0.003921      0.000004      0.005606
     -2.15736      6.57430     11.74046        -0.006238      0.012767     -0.000295
      0.14598      4.89014      7.68464        -0.015204     -0.001230     -0.005296
      2.34039      9.37404      7.94261         0.011973     -0.015232      0.000592
      4.54386      2.54625      6.67320        -0.011258      0.010294     -0.005652
      7.01798      9.09054     12.59183        -0.013499     -0.003262     -0.006984
      4.48329     10.32737      1.85894        -0.013348      0.013309     -0.002795
      2.45609      1.59652     12.85209         0.007907     -0.008004      0.003405
      9.13737      5.37305      2.98408         0.004443     -0.012493      0.000019
      6.75846      7.02742      6.98337         0.019644      0.007718      0.007355
      6.92066      1.01094      2.90685        -0.011360     -0.001862     -0.004934
     -2.38118      9.47988      7.73847        -0.006298     -0.009785     -0.006054
      2.48809      6.43073     11.71949         0.007888      0.005255     -0.000357
      4.47703      5.47924      2.90608        -0.009083     -0.012277     -0.013372
     11.22556      1.47146     12.63463         0.008080      0.015616     -0.006994
     -4.28193     10.46828      2.07238        -0.000071     -0.008491      0.007004
      9.29397      2.46093      6.98690         0.006213      0.007992      0.003389
     -1.58439      2.92772      0.11628        -0.002126     -0.005611     -0.007154
     -1.55543     10.95236      9.85437         0.000506     -0.004036     -0.005182
     -1.45728      4.92764      9.94747         0.001848     -0.004818     -0.010723
      3.80893      7.69486      9.81135         0.010197     -0.014447     -0.006871
      5.25387      0.68358      5.10910        -0.000997     -0.006244     -0.009850
      5.40869      8.62769      0.25342         0.001540     -0.012382     -0.017490
     -3.10979     11.56968      0.14995         0.004134     -0.009586     -0.010346
     10.40510      3.77571      5.03127         0.003461     -0.005016     -0.005101
      5.38778      7.00628      4.90446        -0.006713     -0.011165      0.006236
     -3.46394      8.13145      9.68934        -0.001587      0.004065      0.006172
      1.52071      4.87771      9.75513         0.001922      0.005840     -0.007206
      3.10379      4.29669      4.83028         0.001391      0.013371      0.006912
     10.07438      0.33138     14.54562        -0.003528      0.008130      0.011871
      8.51934      9.01135     14.58934         0.001034      0.004273      0.003371
      8.48080      1.00950      4.84795         0.000087      0.000741      0.002028
      1.70702     11.21002      9.57853         0.001159      0.005383      0.006004
      1.53235      3.33748     14.40848         0.000989      0.007126      0.016402
      8.39704      7.02348      4.75791        -0.002057      0.006344      0.016502
 -----------------------------------------------------------------------------------
    total drift:                               -0.415102      0.358656     -0.171491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.64014919 eV

  energy  without entropy=    -1008.64014919  energy(sigma->0) =    -1008.64014919
 
 d Force =-0.1604651E-04[-0.299E-04,-0.221E-05]  d Energy = 0.2522385E-05-0.186E-04
 d Force = 0.8715638E+00[ 0.871E+00, 0.872E+00]  d Ewald  = 0.7648526E+00 0.107E+00


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


    POTLOK:  cpu time      2.2710: real time      2.2789


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


 stress matrix after NEB project (eV)
      0.37272     -0.02975      0.01789
     -0.03337      0.36922      0.04837
      0.01777      0.05072      0.35051
  FORCES: max atom, RMS     0.103266    0.015766
  FORCE total and by dimension    0.164602    0.101351
  Stress total and by dimension    0.636906    0.372722


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


    WAVPRE:  cpu time      0.0195: 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   :      45371.27 KBytes
  max/ min on nodes  :       1595.60        993.87

    ORTHCH:  cpu time      0.1660: real time      0.1664
    POTLOK:  cpu time      2.2924: real time      2.2978
    EDDIAG:  cpu time      0.4972: real time      0.4984
     LOOP+:  cpu time     37.0238: real time     37.1173


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7643: real time      2.7708
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7713: real time      2.7778

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.7848729E-03  (-0.4173896E-01)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3583884 magnetization      -0.0674046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65279.55772579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80243249
  PAW double counting   =     84527.29381257   -91960.76149306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76888492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63935949 eV

  energy without entropy =    -1008.63935949  energy(sigma->0) =    -1008.63935949


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




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


    TRIAL :  cpu time      3.1614: real time      3.1688
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1622: real time      3.1701

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.7747138E-03  (-0.7747130E-03)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3583884 magnetization      -0.0674046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65279.55772579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80243249
  PAW double counting   =     84527.29381257   -91960.76149306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76965963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64013421 eV

  energy without entropy =    -1008.64013421  energy(sigma->0) =    -1008.64013421


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




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


    TRIAL :  cpu time      3.0896: real time      3.0969
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0907: real time      3.0983

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.5491613E-04  (-0.5491759E-04)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3583884 magnetization      -0.0674046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65279.55772579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80243249
  PAW double counting   =     84527.29381257   -91960.76149306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76971455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64018912 eV

  energy without entropy =    -1008.64018912  energy(sigma->0) =    -1008.64018912


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




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


    TRIAL :  cpu time      2.1393: real time      2.1443
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1402: real time      2.1457

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) :-0.3641340E-05  (-0.3639792E-05)
 number of electron     771.0000149 magnetization       1.0000000
 augmentation part      164.3583884 magnetization      -0.0674046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65279.55772579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80243249
  PAW double counting   =     84527.29381257   -91960.76149306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76971819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64019276 eV

  energy without entropy =    -1008.64019276  energy(sigma->0) =    -1008.64019276


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8551: real time      1.8595
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      2.0080: real time      2.0131

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.6271439E-06  (-0.6277295E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3616175 magnetization      -0.0673045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65279.55772579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80243249
  PAW double counting   =     84527.29381257   -91960.76149306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76971882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64019339 eV

  energy without entropy =    -1008.64019339  energy(sigma->0) =    -1008.64019339


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4845
    SETDIJ:  cpu time      1.7712: real time      1.7754
    TRIAL :  cpu time      1.8349: real time      1.8396
    CORREC:  cpu time      3.1995: real time      3.2073
    CHARGE:  cpu time      0.1891: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time      7.4793: real time      7.4977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304097E-03  (-0.1853353E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3625361 magnetization      -0.0672734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65276.67534604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60384386
  PAW double counting   =     84531.12247275   -91964.92722096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.11667264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64042380 eV

  energy without entropy =    -1008.64042380  energy(sigma->0) =    -1008.64042380


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4941: real time      0.4953
    SETDIJ:  cpu time      1.8109: real time      1.8151
    TRIAL :  cpu time      1.8496: real time      1.8542
    CORREC:  cpu time      2.6781: real time      2.6844
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      6.9853: real time      7.0023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787345E-04  ( 0.1422500E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3626403 magnetization      -0.0672619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65276.94520146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61797746
  PAW double counting   =     84531.07210850   -91964.94489822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.79292718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64044167 eV

  energy without entropy =    -1008.64044167  energy(sigma->0) =    -1008.64044167


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8803: real time      1.8847
    TRIAL :  cpu time      1.8928: real time      1.8975
    CORREC:  cpu time      3.2498: real time      3.2578
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.6434: real time      7.6621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050002E-03  (-0.1217532E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3628917 magnetization      -0.0672894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65277.39037509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65428127
  PAW double counting   =     84529.64154459   -91963.39213140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.50636527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64054667 eV

  energy without entropy =    -1008.64054667  energy(sigma->0) =    -1008.64054667


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




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


    POTLOK:  cpu time      0.5149: real time      0.5161
    SETDIJ:  cpu time      1.8304: real time      1.8347
    TRIAL :  cpu time      1.8388: real time      1.8434
    CORREC:  cpu time     12.8490: real time     12.8804
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     17.1860: real time     17.2283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526209E-04  (-0.5950567E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3784196 magnetization      -0.0675055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65277.35568911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65482113
  PAW double counting   =     84529.41056332   -91963.13872888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.56402763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64056194 eV

  energy without entropy =    -1008.64056194  energy(sigma->0) =    -1008.64056194


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8296: real time      1.8340
    TRIAL :  cpu time      1.8387: real time      1.8433
    CORREC:  cpu time      3.2010: real time      3.2088
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.4892: real time      7.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9378209E-04  (-0.1873183E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3730117 magnetization      -0.0674274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65278.76594885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.75900203
  PAW double counting   =     84526.46903029   -91960.67957931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.77547154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64046815 eV

  energy without entropy =    -1008.64046815  energy(sigma->0) =    -1008.64046815


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4689
    SETDIJ:  cpu time      1.8646: real time      1.8690
    TRIAL :  cpu time      1.8709: real time      1.8756
    CORREC:  cpu time      3.2202: real time      3.2281
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5767: real time      7.5955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760056E-03  (-0.2880023E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3712891 magnetization      -0.0673278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65278.28271472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73890020
  PAW double counting   =     84526.16400540   -91960.03592536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.57740889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64064416 eV

  energy without entropy =    -1008.64064416  energy(sigma->0) =    -1008.64064416


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4682
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.8447: real time      1.8493
    CORREC:  cpu time      3.2283: real time      3.2362
    EDDIAG:  cpu time      0.5399: real time      0.5412
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      8.1026: real time      8.1223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8851872E-05  (-0.4630717E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.3698835 magnetization      -0.0672921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.87689022
  Ewald energy   TEWEN  =     -4205.80123260
  -Hartree energ DENC   =    -65278.39265050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74173244
  PAW double counting   =     84526.56227603   -91960.42202725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21844.48248296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64065301 eV

  energy without entropy =    -1008.64065301  energy(sigma->0) =    -1008.64065301


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


  average scaling for gradient   0.6609


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -85.8974       2 -53.8110       3 -54.1957       4 -54.1847       5 -53.8420
       6 -51.7200       7 -51.9877       8 -51.9948       9 -51.7077      10-105.9670
      11-105.8510      12-105.4085      13-105.8628      14-105.3903      15-105.9995
      16-104.7566      17-105.6746      18-105.3467      19-105.7000      20-105.6827
      21-105.3159      22-104.8067      23-105.7046      24 -84.8767      25 -85.4685
      26 -85.1764      27 -86.0634      28 -85.4062      29 -85.3026      30 -85.0135
      31 -85.2391      32 -86.0658      33 -85.5006      34 -84.8712      35 -85.2057
      36 -85.0082      37 -85.3855      38-125.2808      39-125.4691      40-126.1916
      41-123.5418      42-125.4189      43-126.8320      44-125.2231      45-125.5486
      46-125.2724      47-125.4896      48-125.5569      49-124.0146      50-123.9948
      51-126.8338      52-123.5416      53-125.5308      54-125.2276      55-126.2244
      56-125.0369      57-125.5271      58-125.3297      59-123.4645      60-125.3988
      61-126.7536      62-123.8612      63-126.2604      64-125.3532      65-123.4900
      66-126.2210      67-123.8805      68-125.3364      69-125.3497      70-126.7564
      71-125.4192      72-125.0294      73-125.5729      74-125.0344      75-125.4998
      76-125.2970      77-125.0445      78-125.9528      79-125.9533      80-125.0395
      81-125.6352      82-125.6288      83-125.3283      84-125.1025      85-125.5186
      86-125.0879      87-125.0675      88-125.0707      89-125.2381      90-125.2523
      91-125.0847      92-125.2778      93-126.5808      94-125.1480      95-123.8944
      96-125.9043      97-125.4139      98-125.2934      99-123.6840     100-126.3338
     101-123.6764     102-126.2906     103-123.8919     104-125.3075     105-125.2822
     106-126.6046     107-125.9189     108-125.4084     109-125.1668
 
 
 
 E-fermi :   0.6330     XC(G=0):  -6.5076     alpha+bet : -5.9278

 Fermi energy:         0.6330322963

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1425      1.00000
      2    -140.1323      1.00000
      3    -139.7878      1.00000
      4    -139.7560      1.00000
      5    -137.9300      1.00000
      6    -137.9236      1.00000
      7    -137.6537      1.00000
      8    -137.6409      1.00000
      9    -113.1345      1.00000
     10    -106.8247      1.00000
     11    -106.7917      1.00000
     12    -106.6862      1.00000
     13    -106.6745      1.00000
     14    -106.5297      1.00000
     15    -106.5242      1.00000
     16    -106.5069      1.00000
     17    -106.4985      1.00000
     18    -106.2323      1.00000
     19    -106.2142      1.00000
     20    -106.1700      1.00000
     21    -106.1394      1.00000
     22    -105.6293      1.00000
     23    -105.5805      1.00000
     24     -94.3926      1.00000
     25     -94.3829      1.00000
     26     -94.3767      1.00000
     27     -94.3650      1.00000
     28     -94.3113      1.00000
     29     -94.3005      1.00000
     30     -94.0314      1.00000
     31     -94.0162      1.00000
     32     -93.9979      1.00000
     33     -93.9870      1.00000
     34     -93.9680      1.00000
     35     -93.9356      1.00000
     36     -92.1754      1.00000
     37     -92.1684      1.00000
     38     -92.1352      1.00000
     39     -92.1297      1.00000
     40     -92.1254      1.00000
     41     -92.1152      1.00000
     42     -91.9129      1.00000
     43     -91.8992      1.00000
     44     -91.8511      1.00000
     45     -91.8421      1.00000
     46     -91.8391      1.00000
     47     -91.8296      1.00000
     48     -69.0822      1.00000
     49     -69.0693      1.00000
     50     -69.0494      1.00000
     51     -66.5646      1.00000
     52     -66.5525      1.00000
     53     -66.5433      1.00000
     54     -66.5307      1.00000
     55     -66.5186      1.00000
     56     -66.5122      1.00000
     57     -66.4284      1.00000
     58     -66.4183      1.00000
     59     -66.4155      1.00000
     60     -66.4084      1.00000
     61     -66.3989      1.00000
     62     -66.3867      1.00000
     63     -66.2842      1.00000
     64     -66.2794      1.00000
     65     -66.2701      1.00000
     66     -66.2632      1.00000
     67     -66.2559      1.00000
     68     -66.2493      1.00000
     69     -66.2403      1.00000
     70     -66.2376      1.00000
     71     -66.2229      1.00000
     72     -66.2192      1.00000
     73     -66.2051      1.00000
     74     -66.1919      1.00000
     75     -65.9890      1.00000
     76     -65.9695      1.00000
     77     -65.9661      1.00000
     78     -65.9537      1.00000
     79     -65.9258      1.00000
     80     -65.9247      1.00000
     81     -65.9088      1.00000
     82     -65.9044      1.00000
     83     -65.8941      1.00000
     84     -65.8736      1.00000
     85     -65.8659      1.00000
     86     -65.8360      1.00000
     87     -65.4003      1.00000
     88     -65.3596      1.00000
     89     -65.3488      1.00000
     90     -65.3135      1.00000
     91     -65.3110      1.00000
     92     -65.2657      1.00000
     93     -25.6483      1.00000
     94     -25.3379      1.00000
     95     -24.9451      1.00000
     96     -24.9286      1.00000
     97     -24.9043      1.00000
     98     -24.8424      1.00000
     99     -24.6777      1.00000
    100     -24.6376      1.00000
    101     -24.5294      1.00000
    102     -24.5002      1.00000
    103     -24.2854      1.00000
    104     -24.2749      1.00000
    105     -24.1655      1.00000
    106     -24.1450      1.00000
    107     -23.8927      1.00000
    108     -23.3162      1.00000
    109     -23.2889      1.00000
    110     -23.1385      1.00000
    111     -23.1140      1.00000
    112     -22.9267      1.00000
    113     -22.8448      1.00000
    114     -22.8204      1.00000
    115     -22.6490      1.00000
    116     -22.6396      1.00000
    117     -22.5760      1.00000
    118     -22.5470      1.00000
    119     -22.4824      1.00000
    120     -22.4504      1.00000
    121     -22.3474      1.00000
    122     -22.3005      1.00000
    123     -22.2235      1.00000
    124     -22.2052      1.00000
    125     -22.1956      1.00000
    126     -22.1759      1.00000
    127     -22.1322      1.00000
    128     -22.1272      1.00000
    129     -22.1082      1.00000
    130     -22.0316      1.00000
    131     -22.0013      1.00000
    132     -21.9875      1.00000
    133     -21.9650      1.00000
    134     -21.9570      1.00000
    135     -21.9520      1.00000
    136     -21.9484      1.00000
    137     -21.9347      1.00000
    138     -21.9157      1.00000
    139     -21.8993      1.00000
    140     -21.8806      1.00000
    141     -21.8488      1.00000
    142     -21.8356      1.00000
    143     -21.8012      1.00000
    144     -21.7924      1.00000
    145     -21.7711      1.00000
    146     -21.7580      1.00000
    147     -21.7191      1.00000
    148     -21.7159      1.00000
    149     -21.6953      1.00000
    150     -21.6697      1.00000
    151     -21.6346      1.00000
    152     -21.6228      1.00000
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    154     -20.7895      1.00000
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    156     -20.4486      1.00000
    157     -20.1006      1.00000
    158     -20.0770      1.00000
    159     -20.0731      1.00000
    160     -20.0618      1.00000
    161     -19.8173      1.00000
    162     -19.7748      1.00000
    163     -19.7194      1.00000
    164     -19.5654      1.00000
    165     -14.0750      1.00000
    166     -13.2791      1.00000
    167     -13.2341      1.00000
    168     -13.1551      1.00000
    169     -12.9858      1.00000
    170     -12.5698      1.00000
    171     -12.1685      1.00000
    172     -12.1070      1.00000
    173     -12.0646      1.00000
    174     -12.0370      1.00000
    175     -11.7674      1.00000
    176     -11.7505      1.00000
    177     -11.7351      1.00000
    178     -11.4734      1.00000
    179     -11.3563      1.00000
    180     -10.7970      1.00000
    181     -10.7636      1.00000
    182     -10.7303      1.00000
    183     -10.6490      1.00000
    184     -10.4305      1.00000
    185     -10.2542      1.00000
    186     -10.2435      1.00000
    187     -10.1357      1.00000
    188     -10.1118      1.00000
    189     -10.0039      1.00000
    190      -9.9660      1.00000
    191      -9.8853      1.00000
    192      -9.8528      1.00000
    193      -9.7324      1.00000
    194      -9.7086      1.00000
    195      -9.6408      1.00000
    196      -9.5364      1.00000
    197      -9.4848      1.00000
    198      -9.4563      1.00000
    199      -9.3481      1.00000
    200      -9.3152      1.00000
    201      -9.2663      1.00000
    202      -9.2402      1.00000
    203      -9.1230      1.00000
    204      -9.1013      1.00000
    205      -9.0435      1.00000
    206      -8.9988      1.00000
    207      -8.9422      1.00000
    208      -8.8726      1.00000
    209      -8.8650      1.00000
    210      -8.8375      1.00000
    211      -8.7902      1.00000
    212      -8.7886      1.00000
    213      -8.7825      1.00000
    214      -8.7408      1.00000
    215      -8.6833      1.00000
    216      -8.6041      1.00000
    217      -8.5580      1.00000
    218      -8.5053      1.00000
    219      -8.4806      1.00000
    220      -8.4250      1.00000
    221      -8.3931      1.00000
    222      -8.3889      1.00000
    223      -8.2314      1.00000
    224      -8.1927      1.00000
    225      -7.9253      1.00000
    226      -7.6465      1.00000
    227      -7.6259      1.00000
    228      -7.4399      1.00000
    229      -7.4194      1.00000
    230      -7.3623      1.00000
    231      -7.3261      1.00000
    232      -7.1648      1.00000
    233      -7.1229      1.00000
    234      -7.0721      1.00000
    235      -7.0419      1.00000
    236      -7.0018      1.00000
    237      -6.9888      1.00000
    238      -6.8264      1.00000
    239      -6.7885      1.00000
    240      -6.7607      1.00000
    241      -6.7313      1.00000
    242      -6.6776      1.00000
    243      -6.6329      1.00000
    244      -6.6010      1.00000
    245      -6.5753      1.00000
    246      -6.5636      1.00000
    247      -6.5129      1.00000
    248      -6.5076      1.00000
    249      -6.4812      1.00000
    250      -6.4696      1.00000
    251      -6.4500      1.00000
    252      -6.4416      1.00000
    253      -6.3927      1.00000
    254      -6.3786      1.00000
    255      -6.3631      1.00000
    256      -6.3439      1.00000
    257      -6.3293      1.00000
    258      -6.2925      1.00000
    259      -6.2668      1.00000
    260      -6.2399      1.00000
    261      -6.2265      1.00000
    262      -6.1496      1.00000
    263      -6.1411      1.00000
    264      -6.0769      1.00000
    265      -6.0596      1.00000
    266      -5.9386      1.00000
    267      -5.8582      1.00000
    268      -5.8442      1.00000
    269      -5.8366      1.00000
    270      -5.8268      1.00000
    271      -5.8098      1.00000
    272      -5.7962      1.00000
    273      -5.7804      1.00000
    274      -5.7517      1.00000
    275      -5.7066      1.00000
    276      -5.6807      1.00000
    277      -5.6520      1.00000
    278      -5.5482      1.00000
    279      -5.4915      1.00000
    280      -5.4702      1.00000
    281      -5.4567      1.00000
    282      -5.4332      1.00000
    283      -5.4040      1.00000
    284      -5.3569      1.00000
    285      -5.3373      1.00000
    286      -5.3320      1.00000
    287      -5.3187      1.00000
    288      -5.3117      1.00000
    289      -5.2810      1.00000
    290      -5.2689      1.00000
    291      -5.2479      1.00000
    292      -5.2220      1.00000
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    520       9.4643      0.00000
 Fermi energy:         0.6330322963

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1425      1.00000
      2    -140.1323      1.00000
      3    -139.7876      1.00000
      4    -139.7554      1.00000
      5    -137.9296      1.00000
      6    -137.9236      1.00000
      7    -137.6537      1.00000
      8    -137.6410      1.00000
      9    -113.2096      1.00000
     10    -106.8247      1.00000
     11    -106.7917      1.00000
     12    -106.6862      1.00000
     13    -106.6745      1.00000
     14    -106.5297      1.00000
     15    -106.5242      1.00000
     16    -106.5069      1.00000
     17    -106.4985      1.00000
     18    -106.2323      1.00000
     19    -106.2142      1.00000
     20    -106.1700      1.00000
     21    -106.1394      1.00000
     22    -105.6293      1.00000
     23    -105.5804      1.00000
     24     -94.3927      1.00000
     25     -94.3829      1.00000
     26     -94.3767      1.00000
     27     -94.3650      1.00000
     28     -94.3113      1.00000
     29     -94.3005      1.00000
     30     -94.0314      1.00000
     31     -94.0162      1.00000
     32     -93.9981      1.00000
     33     -93.9872      1.00000
     34     -93.9680      1.00000
     35     -93.9359      1.00000
     36     -92.1754      1.00000
     37     -92.1684      1.00000
     38     -92.1354      1.00000
     39     -92.1297      1.00000
     40     -92.1253      1.00000
     41     -92.1152      1.00000
     42     -91.9129      1.00000
     43     -91.8991      1.00000
     44     -91.8511      1.00000
     45     -91.8421      1.00000
     46     -91.8391      1.00000
     47     -91.8296      1.00000
     48     -69.1311      1.00000
     49     -69.1170      1.00000
     50     -69.1107      1.00000
     51     -66.5646      1.00000
     52     -66.5525      1.00000
     53     -66.5433      1.00000
     54     -66.5307      1.00000
     55     -66.5186      1.00000
     56     -66.5122      1.00000
     57     -66.4284      1.00000
     58     -66.4183      1.00000
     59     -66.4155      1.00000
     60     -66.4084      1.00000
     61     -66.3989      1.00000
     62     -66.3867      1.00000
     63     -66.2843      1.00000
     64     -66.2794      1.00000
     65     -66.2702      1.00000
     66     -66.2632      1.00000
     67     -66.2558      1.00000
     68     -66.2493      1.00000
     69     -66.2403      1.00000
     70     -66.2376      1.00000
     71     -66.2229      1.00000
     72     -66.2192      1.00000
     73     -66.2051      1.00000
     74     -66.1919      1.00000
     75     -65.9890      1.00000
     76     -65.9695      1.00000
     77     -65.9661      1.00000
     78     -65.9537      1.00000
     79     -65.9258      1.00000
     80     -65.9247      1.00000
     81     -65.9088      1.00000
     82     -65.9044      1.00000
     83     -65.8941      1.00000
     84     -65.8736      1.00000
     85     -65.8659      1.00000
     86     -65.8360      1.00000
     87     -65.4003      1.00000
     88     -65.3596      1.00000
     89     -65.3487      1.00000
     90     -65.3135      1.00000
     91     -65.3110      1.00000
     92     -65.2657      1.00000
     93     -25.6477      1.00000
     94     -25.3371      1.00000
     95     -24.9441      1.00000
     96     -24.9275      1.00000
     97     -24.9040      1.00000
     98     -24.8423      1.00000
     99     -24.6732      1.00000
    100     -24.6346      1.00000
    101     -24.5274      1.00000
    102     -24.4981      1.00000
    103     -24.2853      1.00000
    104     -24.2749      1.00000
    105     -24.1655      1.00000
    106     -24.1450      1.00000
    107     -23.8926      1.00000
    108     -23.3148      1.00000
    109     -23.2886      1.00000
    110     -23.1362      1.00000
    111     -23.1116      1.00000
    112     -22.9249      1.00000
    113     -22.8445      1.00000
    114     -22.8200      1.00000
    115     -22.6487      1.00000
    116     -22.6351      1.00000
    117     -22.5728      1.00000
    118     -22.5434      1.00000
    119     -22.4802      1.00000
    120     -22.4478      1.00000
    121     -22.3474      1.00000
    122     -22.3004      1.00000
    123     -22.2234      1.00000
    124     -22.2050      1.00000
    125     -22.1953      1.00000
    126     -22.1757      1.00000
    127     -22.1310      1.00000
    128     -22.1173      1.00000
    129     -22.1056      1.00000
    130     -22.0298      1.00000
    131     -22.0005      1.00000
    132     -21.9853      1.00000
    133     -21.9646      1.00000
    134     -21.9567      1.00000
    135     -21.9507      1.00000
    136     -21.9378      1.00000
    137     -21.9329      1.00000
    138     -21.9120      1.00000
    139     -21.8992      1.00000
    140     -21.8805      1.00000
    141     -21.8483      1.00000
    142     -21.8353      1.00000
    143     -21.8000      1.00000
    144     -21.7920      1.00000
    145     -21.7706      1.00000
    146     -21.7565      1.00000
    147     -21.7191      1.00000
    148     -21.7159      1.00000
    149     -21.6953      1.00000
    150     -21.6697      1.00000
    151     -21.6346      1.00000
    152     -21.6228      1.00000
    153     -20.8078      1.00000
    154     -20.7845      1.00000
    155     -20.5571      1.00000
    156     -20.4485      1.00000
    157     -20.1005      1.00000
    158     -20.0761      1.00000
    159     -20.0725      1.00000
    160     -20.0514      1.00000
    161     -19.8172      1.00000
    162     -19.7746      1.00000
    163     -19.7193      1.00000
    164     -19.5651      1.00000
    165     -14.0744      1.00000
    166     -13.2770      1.00000
    167     -13.2332      1.00000
    168     -13.1538      1.00000
    169     -12.9849      1.00000
    170     -12.5686      1.00000
    171     -12.1668      1.00000
    172     -12.1067      1.00000
    173     -12.0637      1.00000
    174     -12.0345      1.00000
    175     -11.7672      1.00000
    176     -11.7496      1.00000
    177     -11.7349      1.00000
    178     -11.4733      1.00000
    179     -11.3562      1.00000
    180     -10.7954      1.00000
    181     -10.7625      1.00000
    182     -10.7288      1.00000
    183     -10.6484      1.00000
    184     -10.4282      1.00000
    185     -10.2514      1.00000
    186     -10.2426      1.00000
    187     -10.1353      1.00000
    188     -10.1112      1.00000
    189     -10.0031      1.00000
    190      -9.9647      1.00000
    191      -9.8847      1.00000
    192      -9.8510      1.00000
    193      -9.7316      1.00000
    194      -9.7081      1.00000
    195      -9.6401      1.00000
    196      -9.5352      1.00000
    197      -9.4836      1.00000
    198      -9.4558      1.00000
    199      -9.3473      1.00000
    200      -9.3147      1.00000
    201      -9.2636      1.00000
    202      -9.2379      1.00000
    203      -9.1207      1.00000
    204      -9.1010      1.00000
    205      -9.0417      1.00000
    206      -8.9971      1.00000
    207      -8.9414      1.00000
    208      -8.8718      1.00000
    209      -8.8645      1.00000
    210      -8.8371      1.00000
    211      -8.7893      1.00000
    212      -8.7850      1.00000
    213      -8.7804      1.00000
    214      -8.7404      1.00000
    215      -8.6829      1.00000
    216      -8.6033      1.00000
    217      -8.5574      1.00000
    218      -8.5038      1.00000
    219      -8.4791      1.00000
    220      -8.4244      1.00000
    221      -8.3922      1.00000
    222      -8.3880      1.00000
    223      -8.2313      1.00000
    224      -8.1926      1.00000
    225      -7.9243      1.00000
    226      -7.6457      1.00000
    227      -7.6241      1.00000
    228      -7.4385      1.00000
    229      -7.4175      1.00000
    230      -7.3620      1.00000
    231      -7.3255      1.00000
    232      -7.1629      1.00000
    233      -7.1213      1.00000
    234      -7.0707      1.00000
    235      -7.0391      1.00000
    236      -7.0010      1.00000
    237      -6.9865      1.00000
    238      -6.8257      1.00000
    239      -6.7880      1.00000
    240      -6.7580      1.00000
    241      -6.7232      1.00000
    242      -6.6751      1.00000
    243      -6.6274      1.00000
    244      -6.5977      1.00000
    245      -6.5730      1.00000
    246      -6.5624      1.00000
    247      -6.5118      1.00000
    248      -6.5069      1.00000
    249      -6.4794      1.00000
    250      -6.4689      1.00000
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    253      -6.3922      1.00000
    254      -6.3751      1.00000
    255      -6.3610      1.00000
    256      -6.3429      1.00000
    257      -6.3281      1.00000
    258      -6.2906      1.00000
    259      -6.2666      1.00000
    260      -6.2344      1.00000
    261      -6.2244      1.00000
    262      -6.1481      1.00000
    263      -6.1405      1.00000
    264      -6.0755      1.00000
    265      -6.0542      1.00000
    266      -5.9376      1.00000
    267      -5.8581      1.00000
    268      -5.8440      1.00000
    269      -5.8364      1.00000
    270      -5.8265      1.00000
    271      -5.8095      1.00000
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    274      -5.7514      1.00000
    275      -5.7063      1.00000
    276      -5.6793      1.00000
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    278      -5.5426      1.00000
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    280      -5.4680      1.00000
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    300      -5.0647      1.00000
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    361      -3.4158      1.00000
    362      -3.3806      1.00000
    363      -3.3564      1.00000
    364      -3.3435      1.00000
    365      -3.3121      1.00000
    366      -3.2871      1.00000
    367      -3.2215      1.00000
    368      -3.2086      1.00000
    369      -2.9335      1.00000
    370      -2.9134      1.00000
    371      -2.8977      1.00000
    372      -2.8568      1.00000
    373      -2.8298      1.00000
    374      -2.6989      1.00000
    375      -2.6664      1.00000
    376      -2.6610      1.00000
    377      -2.6222      1.00000
    378      -2.5376      1.00000
    379      -2.2249      1.00000
    380      -2.1463      1.00000
    381       0.2727      1.00000
    382       0.2952      1.00000
    383       0.3018      1.00000
    384       0.3084      1.00000
    385       0.3534      1.00000
    386       1.7903      0.00000
    387       3.4125      0.00000
    388       4.1026      0.00000
    389       4.1713      0.00000
    390       4.4892      0.00000
    391       4.6285      0.00000
    392       4.7444      0.00000
    393       4.8043      0.00000
    394       4.9538      0.00000
    395       5.1190      0.00000
    396       5.2196      0.00000
    397       5.2621      0.00000
    398       5.3202      0.00000
    399       5.3674      0.00000
    400       5.4760      0.00000
    401       5.5076      0.00000
    402       5.5289      0.00000
    403       5.6016      0.00000
    404       5.6088      0.00000
    405       5.6767      0.00000
    406       5.7593      0.00000
    407       5.9337      0.00000
    408       6.0190      0.00000
    409       6.0943      0.00000
    410       6.1130      0.00000
    411       6.2380      0.00000
    412       6.2896      0.00000
    413       6.3203      0.00000
    414       6.3294      0.00000
    415       6.3919      0.00000
    416       6.4426      0.00000
    417       6.4877      0.00000
    418       6.4944      0.00000
    419       6.5480      0.00000
    420       6.6015      0.00000
    421       6.6436      0.00000
    422       6.7001      0.00000
    423       6.7176      0.00000
    424       6.7453      0.00000
    425       6.7927      0.00000
    426       6.8022      0.00000
    427       6.8306      0.00000
    428       6.8396      0.00000
    429       6.8757      0.00000
    430       6.8793      0.00000
    431       6.9349      0.00000
    432       6.9452      0.00000
    433       6.9647      0.00000
    434       6.9851      0.00000
    435       7.0053      0.00000
    436       7.0358      0.00000
    437       7.0433      0.00000
    438       7.0765      0.00000
    439       7.1145      0.00000
    440       7.1409      0.00000
    441       7.1498      0.00000
    442       7.1825      0.00000
    443       7.2024      0.00000
    444       7.2355      0.00000
    445       7.2697      0.00000
    446       7.3264      0.00000
    447       7.3309      0.00000
    448       7.3575      0.00000
    449       7.3744      0.00000
    450       7.4167      0.00000
    451       7.4524      0.00000
    452       7.4888      0.00000
    453       7.5127      0.00000
    454       7.5348      0.00000
    455       7.5789      0.00000
    456       7.6070      0.00000
    457       7.6211      0.00000
    458       7.6694      0.00000
    459       7.6806      0.00000
    460       7.7027      0.00000
    461       7.7110      0.00000
    462       7.7500      0.00000
    463       7.7592      0.00000
    464       7.7781      0.00000
    465       7.8046      0.00000
    466       7.8505      0.00000
    467       7.8792      0.00000
    468       7.8874      0.00000
    469       7.9129      0.00000
    470       7.9715      0.00000
    471       7.9960      0.00000
    472       8.0054      0.00000
    473       8.0752      0.00000
    474       8.0806      0.00000
    475       8.1358      0.00000
    476       8.1413      0.00000
    477       8.1589      0.00000
    478       8.1701      0.00000
    479       8.2104      0.00000
    480       8.2426      0.00000
    481       8.2608      0.00000
    482       8.2821      0.00000
    483       8.3155      0.00000
    484       8.3496      0.00000
    485       8.3928      0.00000
    486       8.4253      0.00000
    487       8.4326      0.00000
    488       8.4470      0.00000
    489       8.5029      0.00000
    490       8.5517      0.00000
    491       8.5849      0.00000
    492       8.6175      0.00000
    493       8.6337      0.00000
    494       8.7079      0.00000
    495       8.7381      0.00000
    496       8.7540      0.00000
    497       8.7735      0.00000
    498       8.7981      0.00000
    499       8.8350      0.00000
    500       8.8525      0.00000
    501       8.8808      0.00000
    502       8.9260      0.00000
    503       8.9445      0.00000
    504       8.9612      0.00000
    505       8.9869      0.00000
    506       9.0345      0.00000
    507       9.0407      0.00000
    508       9.1051      0.00000
    509       9.1291      0.00000
    510       9.1386      0.00000
    511       9.1984      0.00000
    512       9.2487      0.00000
    513       9.2798      0.00000
    514       9.2836      0.00000
    515       9.2931      0.00000
    516       9.3196      0.00000
    517       9.3726      0.00000
    518       9.3891      0.00000
    519       9.4389      0.00000
    520       9.4722      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
-80.075  15.875 -16.216  -0.018   0.040   0.020  -0.016   0.036
 15.875   3.732  -6.570   0.004  -0.008  -0.003   0.004  -0.007
-16.216  -6.570  15.457  -0.007   0.011   0.004  -0.002   0.005
 -0.018   0.004  -0.007 -72.678  -0.014   0.012 -63.376  -0.011
  0.040  -0.008   0.011  -0.014 -72.651  -0.003  -0.011 -63.354
  0.020  -0.003   0.004   0.012  -0.003 -72.683   0.010  -0.003
 -0.016   0.004  -0.002 -63.376  -0.011   0.010 -55.319  -0.010
  0.036  -0.007   0.005  -0.011 -63.354  -0.003  -0.010 -55.301
  0.017  -0.002   0.004   0.010  -0.003 -63.381   0.008  -0.002
 -0.018  -0.001   0.017   8.978  -0.007   0.007   5.349  -0.005
  0.031  -0.000  -0.016  -0.007   8.999   0.000  -0.005   5.365
  0.008  -0.003   0.007   0.007   0.000   8.977   0.006   0.000
  0.013  -0.003   0.006   0.014   0.000  -0.016   0.012   0.000
 -0.015   0.003  -0.009   0.035  -0.015   0.000   0.031  -0.012
  0.019  -0.005   0.017   0.010   0.039  -0.008   0.009   0.033
 -0.003  -0.000   0.001   0.000   0.015   0.035   0.000   0.013
 -0.003   0.000  -0.001   0.017  -0.000   0.014   0.014  -0.000
 -0.012   0.003  -0.002  -0.010  -0.001   0.012  -0.009  -0.001
  0.011  -0.004   0.009  -0.025   0.015  -0.001  -0.023   0.014
 -0.014   0.006  -0.014  -0.006  -0.034   0.007  -0.007  -0.030
  0.002  -0.000  -0.001  -0.001  -0.009  -0.027  -0.001  -0.008
  0.002  -0.000   0.002  -0.015  -0.001  -0.011  -0.014  -0.001
  0.010  -0.001   0.003   0.005   0.002  -0.008   0.004   0.002
 -0.007   0.005  -0.005   0.014  -0.016   0.002   0.011  -0.015
  0.012  -0.007   0.006   0.003   0.028  -0.005   0.002   0.024
 -0.001   0.000  -0.001   0.002   0.002   0.019   0.002   0.001
 -0.000   0.001  -0.001   0.014   0.002   0.006   0.012   0.002
 -0.001  -0.000   0.002  -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
  0.002   0.000  -0.005  -0.000  -0.000   0.000  -0.000  -0.000
 -0.002  -0.000   0.005   0.001  -0.000   0.001   0.001  -0.001
  0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.001  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.000  -0.004   0.001  -0.000
  0.001   0.001  -0.001   0.001  -0.004   0.005   0.001  -0.003
 -0.003  -0.003   0.000  -0.004   0.003   0.001  -0.003   0.002
  0.003   0.003  -0.000  -0.006  -0.003  -0.001  -0.005  -0.003
 -0.002  -0.002   0.001   0.001   0.003  -0.006   0.001   0.002
  0.002   0.002  -0.001  -0.005   0.000   0.003  -0.005   0.000
  0.000   0.000  -0.000   0.005   0.001   0.002   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
-80.022  15.877 -16.254  -0.013   0.035   0.018  -0.012   0.030
 15.877   3.762  -6.473   0.002  -0.005  -0.002   0.002  -0.004
-16.254  -6.473  15.974   0.003  -0.002   0.003   0.001   0.000
 -0.013   0.002   0.003 -72.716  -0.002   0.003 -63.415  -0.003
  0.035  -0.005  -0.002  -0.002 -72.722  -0.004  -0.003 -63.417
  0.018  -0.002   0.003   0.003  -0.004 -72.716   0.003  -0.004
 -0.012   0.002   0.001 -63.415  -0.003   0.003 -55.351  -0.003
  0.030  -0.004   0.000  -0.003 -63.417  -0.004  -0.003 -55.350
  0.016  -0.001   0.003   0.003  -0.004 -63.416   0.003  -0.003
 -0.007   0.000  -0.005   8.895   0.013  -0.006   5.292   0.014
  0.016  -0.003   0.016   0.013   8.854  -0.002   0.014   5.250
  0.006  -0.004   0.009  -0.006  -0.002   8.901  -0.006  -0.001
  0.003   0.003  -0.005   0.013  -0.001  -0.016   0.012  -0.001
 -0.003  -0.007   0.009   0.035  -0.011  -0.001   0.032  -0.010
 -0.003   0.012  -0.016   0.011   0.034  -0.006   0.010   0.031
 -0.005   0.001  -0.001  -0.001   0.015   0.033  -0.001   0.014
 -0.000  -0.002   0.002   0.013  -0.001   0.013   0.012  -0.001
  0.002  -0.001  -0.004  -0.009   0.001   0.010  -0.007   0.001
 -0.008   0.003   0.013  -0.023   0.009   0.001  -0.020   0.008
  0.020  -0.006  -0.021  -0.006  -0.025   0.005  -0.005  -0.021
  0.004  -0.001  -0.001   0.001  -0.010  -0.022   0.001  -0.008
 -0.002   0.001   0.002  -0.010   0.000  -0.009  -0.008   0.000
 -0.008  -0.004   0.003   0.003  -0.000   0.000   0.001  -0.000
  0.020   0.010  -0.007   0.002  -0.003  -0.000  -0.001  -0.002
 -0.037  -0.015   0.010  -0.001   0.005  -0.002  -0.002   0.003
 -0.003   0.000  -0.001  -0.000   0.002   0.003  -0.000   0.000
  0.004   0.002  -0.001   0.001   0.001   0.002   0.000   0.001
 -0.001  -0.000   0.002  -0.001   0.000   0.002  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.002  -0.004  -0.000   0.002
  0.002   0.000  -0.004   0.007  -0.006  -0.000   0.005  -0.004
 -0.002  -0.000   0.003   0.003   0.009   0.000   0.002   0.007
  0.001   0.000  -0.001  -0.000  -0.000   0.007  -0.000  -0.000
 -0.001  -0.000   0.002   0.004  -0.001  -0.000   0.003  -0.001
 -0.000  -0.000  -0.000  -0.002   0.000  -0.001  -0.002   0.000
  0.002   0.001   0.001   0.002  -0.000  -0.006   0.002  -0.000
  0.001   0.000   0.001   0.002  -0.005   0.007   0.002  -0.005
 -0.004  -0.002  -0.001  -0.011   0.012   0.001  -0.012   0.013
  0.004   0.002   0.002  -0.005  -0.016  -0.002  -0.005  -0.018
 -0.002  -0.001  -0.001   0.001   0.002  -0.010   0.001   0.002
  0.002   0.001   0.001  -0.008   0.003   0.002  -0.008   0.003
  0.000  -0.000   0.000   0.005  -0.000   0.002   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.009   1.013  -0.001   0.064  -0.080   0.005  -0.069   0.085  -0.006   0.002  -0.002   0.000  -0.014   0.036  -0.052   0.003
  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
 -0.000   0.064  -0.000   1.982  -0.022  -0.003  -0.004   0.023   0.003   0.001  -0.001  -0.000   0.017   0.042   0.025  -0.004
  0.001  -0.080   0.000  -0.022   2.038   0.010   0.023  -0.064  -0.011  -0.001   0.002   0.000  -0.006   0.029  -0.015   0.033
  0.000   0.005   0.000  -0.003   0.010   1.976   0.003  -0.011   0.002  -0.000   0.000   0.001  -0.020  -0.005   0.001   0.017
  0.001  -0.069   0.000  -0.004   0.023   0.003   0.034  -0.025  -0.004  -0.001   0.001   0.000  -0.019  -0.046  -0.027   0.005
 -0.001   0.085  -0.000   0.023  -0.064  -0.011  -0.025   0.099   0.012   0.001  -0.002  -0.000   0.006  -0.031   0.016  -0.035
 -0.000  -0.006  -0.000   0.003  -0.011   0.002  -0.004   0.012   0.028   0.000  -0.000  -0.001   0.021   0.006  -0.001  -0.019
 -0.000   0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002   0.001  -0.000
  0.000  -0.002   0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.014  -0.000   0.017  -0.006  -0.020  -0.019   0.006   0.021   0.000  -0.000  -0.001   2.000  -0.001  -0.003   0.001
  0.000   0.036   0.000   0.042   0.029  -0.005  -0.046  -0.031   0.006   0.002   0.001  -0.000  -0.001   1.999  -0.004  -0.000
 -0.000  -0.052  -0.000   0.025  -0.015   0.001  -0.027   0.016  -0.001   0.001  -0.000   0.000  -0.003  -0.004   2.000  -0.002
  0.000   0.003  -0.000  -0.004   0.033   0.017   0.005  -0.035  -0.019  -0.000   0.001   0.001   0.001  -0.000  -0.002   2.000
  0.000   0.010  -0.000  -0.010  -0.010   0.015   0.011   0.011  -0.017  -0.000  -0.000   0.000   0.002  -0.001  -0.001   0.002
  0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001  -0.000   0.001  -0.002   0.000  -0.001   0.003  -0.000   0.000  -0.000   0.000   0.001  -0.004   0.002   0.000
 -0.000   0.001   0.000  -0.001   0.005  -0.000   0.001  -0.006   0.000  -0.000   0.000  -0.000   0.001   0.002  -0.005   0.001
  0.000   0.001   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.000   0.001  -0.003
  0.000  -0.000   0.000   0.001   0.000   0.001  -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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   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  -0.002   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.003  -0.002  -0.000   0.001
 -0.000  -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  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.003   0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.002  -0.003
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.963  -0.001   0.078  -0.119  -0.011  -0.085   0.129   0.012   0.002  -0.004  -0.000   0.021  -0.036   0.067   0.003
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.078  -0.000   0.003  -0.008  -0.002  -0.007   0.010   0.002  -0.000  -0.000  -0.000  -0.003  -0.017  -0.004  -0.004
  0.000  -0.119   0.000  -0.008   0.011   0.001   0.010  -0.019  -0.001  -0.000  -0.000   0.000  -0.004   0.021  -0.037   0.001
  0.000  -0.011   0.000  -0.002   0.001  -0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.000   0.011  -0.005   0.007  -0.024
  0.000  -0.085   0.000  -0.007   0.010   0.002   0.010  -0.012  -0.001  -0.000   0.000   0.000   0.003   0.018   0.004   0.004
 -0.000   0.129  -0.000   0.010  -0.019  -0.001  -0.012   0.027   0.002   0.000  -0.001  -0.000   0.005  -0.023   0.040  -0.002
 -0.000   0.012  -0.000   0.002  -0.001  -0.000  -0.001   0.002   0.003   0.000  -0.000  -0.000  -0.012   0.005  -0.008   0.026
  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  -0.001  -0.000  -0.000
 -0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000   0.021  -0.000  -0.003  -0.004   0.011   0.003   0.005  -0.012  -0.000  -0.000   0.000  -0.007  -0.001   0.001   0.000
 -0.000  -0.036   0.000  -0.017   0.021  -0.005   0.018  -0.023   0.005  -0.001   0.001  -0.000  -0.001  -0.006  -0.002  -0.000
  0.000   0.067  -0.000  -0.004  -0.037   0.007   0.004   0.040  -0.008  -0.000  -0.001   0.000   0.001  -0.002  -0.003   0.000
  0.000   0.003  -0.000  -0.004   0.001  -0.024   0.004  -0.002   0.026  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.007
 -0.000  -0.006   0.000  -0.020  -0.003  -0.005   0.022   0.004   0.006  -0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.011   0.000  -0.000  -0.001
 -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.012   0.000   0.000
  0.000  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.012  -0.000
  0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   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  -0.001   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.001   0.000
  0.000   0.001  -0.000   0.001   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -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   0.002
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -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      0.2617: real time      0.2623
    STRESS:  cpu time      3.0046: real time      3.0117
    FORCOR:  cpu time      0.4484: real time      0.4495
    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   964.87689   964.87689   964.87689
  Ewald   -1925.82708  -252.35765 -2027.95300   653.80480  -282.81444   117.40625
  Hartree 21338.00152 22847.59414 21092.79407   588.65510  -267.07312    40.17494
  E(xc)   -4581.27097 -4581.41098 -4580.64713     0.31055    -0.15389     0.25356
  Local  -34769.05990-37952.99782-34418.33239 -1244.13509   553.46585  -154.19070
  n-local   422.52693   426.93296   413.85095    -3.12450     9.55090     2.58166
  augment  3759.60910  3759.67219  3760.25492     0.65852    -0.38795     0.36036
  Kinetic 14791.30648 14787.80289 14795.32788     3.86549   -12.64252    -6.60568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16295     0.11262     0.17219     0.03486    -0.05517    -0.01960
  in kB       0.11005     0.07606     0.11629     0.02354    -0.03726    -0.01324
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.36
      direct lattice vectors                 reciprocal lattice vectors
    13.706507406  0.078670059  0.025405446     0.072718209  0.041904447 -0.000365719
    -6.791230315 11.785413094  0.041327982    -0.000484622  0.084572896 -0.000428209
     0.030807582  0.074292476 14.638184005    -0.000124839 -0.000311502  0.068316329

  length of vectors
    13.706756716 13.602149793 14.638404949     0.083928865  0.084575369  0.068317153


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.677E+03 0.350E+03 -.906E+03   0.677E+03 -.352E+03 0.910E+03   -.430E+00 0.260E+01 -.423E+01
   -.750E+02 0.126E+03 -.283E+03   0.782E+02 -.121E+03 0.285E+03   -.317E+01 -.566E+01 -.149E+01
   -.283E+03 0.206E+03 -.879E+02   0.288E+03 -.198E+03 0.903E+02   -.546E+01 -.807E+01 -.236E+01
   0.246E+03 -.113E+03 0.156E+03   -.251E+03 0.105E+03 -.158E+03   0.518E+01 0.817E+01 0.195E+01
   0.202E+03 -.179E+03 0.239E+03   -.206E+03 0.173E+03 -.241E+03   0.320E+01 0.598E+01 0.168E+01
   0.237E+03 -.154E+03 0.229E+03   -.240E+03 0.146E+03 -.227E+03   0.288E+01 0.748E+01 -.181E+01
   0.312E+03 -.964E+02 0.303E+03   -.314E+03 0.909E+02 -.301E+03   0.294E+01 0.541E+01 -.239E+01
   -.232E+03 -.138E+02 -.327E+03   0.235E+03 0.195E+02 0.325E+03   -.295E+01 -.568E+01 0.229E+01
   -.311E+03 0.148E+03 -.168E+03   0.314E+03 -.141E+03 0.166E+03   -.297E+01 -.742E+01 0.159E+01
   -.178E+03 -.101E+03 0.731E+02   0.178E+03 0.993E+02 -.723E+02   0.282E+00 0.162E+01 -.808E+00
   0.287E+03 -.439E+02 0.112E+03   -.287E+03 0.435E+02 -.111E+03   -.160E+00 0.460E+00 -.571E+00
   -.554E+02 0.162E+03 0.980E+02   0.516E+02 -.165E+03 -.101E+03   0.381E+01 0.285E+01 0.318E+01
   -.284E+03 0.431E+02 -.149E+03   0.284E+03 -.427E+02 0.149E+03   0.236E+00 -.409E+00 0.768E+00
   0.677E+02 -.196E+03 -.147E+03   -.638E+02 0.199E+03 0.151E+03   -.391E+01 -.279E+01 -.342E+01
   0.192E+03 0.133E+03 -.120E+03   -.192E+03 -.132E+03 0.119E+03   -.787E+00 -.141E+01 0.101E+01
   -.515E+02 0.270E+03 0.180E+03   0.458E+02 -.268E+03 -.183E+03   0.572E+01 -.209E+01 0.329E+01
   -.141E+03 -.313E+03 0.290E+03   0.145E+03 0.309E+03 -.283E+03   -.388E+01 0.381E+01 -.770E+01
   -.251E+03 -.154E+03 0.284E+03   0.253E+03 0.153E+03 -.277E+03   -.252E+01 0.935E+00 -.757E+01
   0.122E+02 0.361E+03 0.268E+03   -.137E+02 -.353E+03 -.269E+03   0.153E+01 -.812E+01 0.100E+01
   -.204E+02 -.332E+03 -.257E+03   0.217E+02 0.324E+03 0.258E+03   -.136E+01 0.828E+01 -.128E+01
   0.213E+03 0.147E+03 -.288E+03   -.215E+03 -.147E+03 0.280E+03   0.254E+01 -.618E+00 0.747E+01
   0.454E+01 -.324E+03 -.104E+03   0.142E+01 0.321E+03 0.107E+03   -.596E+01 0.245E+01 -.300E+01
   0.338E+03 0.210E+03 0.921E+01   -.341E+03 -.206E+03 -.168E+02   0.374E+01 -.372E+01 0.758E+01
   -.155E+02 -.104E+03 -.812E+02   0.157E+02 0.104E+03 0.815E+02   -.187E+00 -.561E+00 -.306E+00
   -.192E+02 -.108E+03 -.133E+03   0.193E+02 0.107E+03 0.138E+03   -.210E+00 0.148E+01 -.463E+01
   0.147E+03 0.343E+02 -.113E+03   -.150E+03 -.346E+02 0.110E+03   0.354E+01 0.374E+00 0.255E+01
   0.133E+03 0.712E+02 -.262E+02   -.135E+03 -.698E+02 0.222E+02   0.236E+01 -.146E+01 0.421E+01
   0.110E+03 -.878E+01 -.597E+02   -.108E+03 0.107E+02 0.569E+02   -.180E+01 -.204E+01 0.288E+01
   -.182E+02 -.190E+03 -.225E+02   0.195E+02 0.190E+03 0.267E+02   -.133E+01 0.312E+00 -.438E+01
   -.974E+02 0.740E+02 -.828E+02   0.968E+02 -.737E+02 0.824E+02   0.676E+00 -.334E+00 0.430E+00
   0.882E+02 0.119E+03 0.128E+03   -.896E+02 -.118E+03 -.132E+03   0.151E+01 -.846E+00 0.437E+01
   -.139E+03 -.215E+02 0.744E+02   0.141E+03 0.199E+02 -.705E+02   -.240E+01 0.167E+01 -.398E+01
   0.987E+01 0.134E+03 0.130E+03   -.101E+02 -.132E+03 -.135E+03   0.238E+00 -.158E+01 0.462E+01
   0.125E+02 0.991E+02 0.622E+02   -.126E+02 -.997E+02 -.626E+02   0.902E-01 0.584E+00 0.365E+00
   -.150E+03 -.428E+02 0.109E+03   0.154E+03 0.433E+02 -.107E+03   -.358E+01 -.511E+00 -.263E+01
   0.955E+02 -.681E+02 0.649E+02   -.949E+02 0.678E+02 -.647E+02   -.687E+00 0.335E+00 -.203E+00
   -.869E+02 0.148E+02 0.332E+02   0.852E+02 -.166E+02 -.304E+02   0.180E+01 0.187E+01 -.294E+01
   -.161E+03 0.187E+02 -.228E+03   0.164E+03 -.433E+02 0.244E+03   -.310E+01 0.248E+02 -.157E+02
   -.138E+03 0.134E+02 -.306E+03   0.139E+03 -.420E+02 0.322E+03   -.890E+00 0.287E+02 -.163E+02
   0.202E+03 -.143E+03 -.353E+03   -.194E+03 0.155E+03 0.378E+03   -.782E+01 -.119E+02 -.259E+02
   -.248E+03 -.246E+02 0.244E+03   0.269E+03 0.258E+02 -.251E+03   -.213E+02 -.123E+01 0.705E+01
   0.220E+03 -.583E+02 0.276E+03   -.225E+03 0.865E+02 -.288E+03   0.474E+01 -.283E+02 0.118E+02
   0.130E+03 -.993E+02 -.212E+03   -.120E+03 0.116E+03 0.232E+03   -.101E+02 -.165E+02 -.208E+02
   -.780E+02 -.139E+03 0.113E+03   0.106E+03 0.130E+03 -.113E+03   -.278E+02 0.960E+01 0.655E+00
   0.483E+02 -.201E+03 -.267E+03   -.277E+02 0.216E+03 0.289E+03   -.207E+02 -.155E+02 -.220E+02
   0.162E+03 -.113E+02 0.212E+03   -.165E+03 0.358E+02 -.228E+03   0.275E+01 -.245E+02 0.161E+02
   0.128E+03 -.491E+01 0.308E+03   -.129E+03 0.336E+02 -.325E+03   0.841E+00 -.288E+02 0.167E+02
   -.149E+03 -.418E+02 -.478E+02   0.154E+03 0.135E+02 0.593E+02   -.520E+01 0.284E+02 -.115E+02
   -.205E+03 0.273E+02 0.159E+03   0.224E+03 -.246E+02 -.157E+03   -.194E+02 -.269E+01 -.217E+01
   0.226E+03 -.355E+02 -.175E+03   -.246E+03 0.328E+02 0.175E+03   0.199E+02 0.269E+01 0.128E+00
   -.160E+03 0.160E+03 0.265E+03   0.150E+03 -.175E+03 -.286E+03   0.105E+02 0.156E+02 0.203E+02
   0.196E+03 0.757E+01 -.184E+03   -.217E+03 -.879E+01 0.191E+03   0.211E+02 0.122E+01 -.630E+01
   -.276E+02 0.207E+03 0.248E+03   0.670E+01 -.223E+03 -.270E+03   0.210E+02 0.160E+02 0.217E+02
   0.829E+02 0.136E+03 -.126E+03   -.111E+03 -.126E+03 0.125E+03   0.279E+02 -.953E+01 0.577E+00
   -.189E+03 0.128E+03 0.336E+03   0.182E+03 -.140E+03 -.361E+03   0.713E+01 0.122E+02 0.255E+02
   -.189E+03 -.292E+03 0.906E+02   0.182E+03 0.323E+03 -.837E+02   0.722E+01 -.309E+02 -.689E+01
   -.170E+03 -.282E+03 0.193E+02   0.162E+03 0.315E+03 -.138E+02   0.769E+01 -.334E+02 -.545E+01
   0.399E+03 -.629E+02 -.369E+02   -.427E+03 0.493E+02 0.509E+02   0.277E+02 0.136E+02 -.140E+02
   -.223E+03 0.301E+03 -.139E+03   0.235E+03 -.313E+03 0.151E+03   -.120E+02 0.119E+02 -.120E+02
   -.979E+02 -.378E+03 0.184E+03   0.829E+02 0.407E+03 -.184E+03   0.150E+02 -.293E+02 -.666E-01
   0.387E+03 -.159E+03 0.222E+02   -.414E+03 0.159E+03 -.540E+01   0.269E+02 -.603E+00 -.169E+02
   -.173E+03 0.182E+03 -.207E+03   0.181E+03 -.191E+03 0.219E+03   -.813E+01 0.908E+01 -.119E+02
   0.400E+03 -.209E+03 0.532E+02   -.431E+03 0.207E+03 -.425E+02   0.311E+02 0.237E+01 -.107E+02
   -.586E+02 0.276E+03 0.415E+02   0.787E+02 -.279E+03 -.266E+02   -.202E+02 0.277E+01 -.149E+02
   0.200E+03 -.314E+03 0.159E+03   -.212E+03 0.326E+03 -.170E+03   0.122E+02 -.120E+02 0.112E+02
   -.338E+03 0.218E+03 -.102E+03   0.369E+03 -.216E+03 0.904E+02   -.313E+02 -.176E+01 0.117E+02
   0.176E+03 -.212E+03 0.177E+03   -.183E+03 0.220E+03 -.190E+03   0.720E+01 -.807E+01 0.126E+02
   0.561E+02 -.270E+03 -.520E+02   -.766E+02 0.273E+03 0.373E+02   0.206E+02 -.374E+01 0.148E+02
   -.409E+03 0.581E+02 0.217E+02   0.436E+03 -.444E+02 -.356E+02   -.278E+02 -.138E+02 0.140E+02
   -.392E+03 0.224E+03 0.197E+02   0.419E+03 -.224E+03 -.364E+02   -.267E+02 0.155E+00 0.168E+02
   0.255E+03 0.331E+03 -.275E+02   -.241E+03 -.361E+03 0.270E+02   -.138E+02 0.301E+02 0.522E+00
   0.169E+03 0.289E+03 -.117E+03   -.161E+03 -.320E+03 0.111E+03   -.771E+01 0.314E+02 0.571E+01
   0.164E+03 0.317E+03 -.443E+02   -.156E+03 -.350E+03 0.394E+02   -.812E+01 0.331E+02 0.491E+01
   0.684E+02 -.142E+03 -.331E+03   -.465E+02 0.148E+03 0.355E+03   -.219E+02 -.611E+01 -.242E+02
   0.398E+02 -.220E+03 -.362E+03   -.163E+02 0.232E+03 0.382E+03   -.235E+02 -.121E+02 -.203E+02
   0.833E+02 0.101E+03 -.332E+03   -.940E+02 -.801E+02 0.349E+03   0.107E+02 -.214E+02 -.178E+02
   -.146E+02 0.250E+03 0.357E+03   -.912E+01 -.264E+03 -.381E+03   0.238E+02 0.143E+02 0.246E+02
   -.107E+03 -.138E+03 0.273E+03   0.122E+03 0.116E+03 -.287E+03   -.151E+02 0.218E+02 0.134E+02
   0.150E+03 0.201E+03 -.139E+03   -.166E+03 -.179E+03 0.150E+03   0.163E+02 -.216E+02 -.109E+02
   -.711E+02 0.126E+03 0.306E+03   0.498E+02 -.133E+03 -.331E+03   0.213E+02 0.649E+01 0.245E+02
   0.141E+03 0.123E+03 -.210E+03   -.161E+03 -.108E+03 0.221E+03   0.200E+02 -.149E+02 -.108E+02
   -.116E+03 -.102E+03 0.171E+03   0.136E+03 0.871E+02 -.180E+03   -.199E+02 0.152E+02 0.956E+01
   -.108E+03 -.115E+03 0.321E+03   0.120E+03 0.937E+02 -.338E+03   -.118E+02 0.209E+02 0.172E+02
   0.984E+01 -.317E+03 -.266E+03   0.139E+02 0.331E+03 0.290E+03   -.238E+02 -.140E+02 -.242E+02
   -.513E+02 0.244E+03 0.359E+03   0.279E+02 -.256E+03 -.380E+03   0.235E+02 0.119E+02 0.208E+02
   0.226E+03 -.805E+02 0.407E+03   -.239E+03 0.780E+02 -.429E+03   0.122E+02 0.251E+01 0.223E+02
   -.146E+03 0.328E+02 -.437E+03   0.156E+03 -.310E+02 0.456E+03   -.102E+02 -.182E+01 -.193E+02
   0.191E+03 -.744E+02 0.414E+03   -.201E+03 0.719E+02 -.435E+03   0.938E+01 0.253E+01 0.208E+02
   0.188E+03 -.194E+02 0.282E+03   -.184E+03 0.398E+02 -.305E+03   -.345E+01 -.205E+02 0.226E+02
   -.187E+03 0.237E+02 -.301E+03   0.184E+03 -.438E+02 0.325E+03   0.365E+01 0.201E+02 -.232E+02
   -.254E+03 0.105E+03 -.383E+03   0.266E+03 -.103E+03 0.406E+03   -.120E+02 -.234E+01 -.231E+02
   0.132E+03 -.238E+03 -.958E+02   -.136E+03 0.250E+03 0.755E+02   0.399E+01 -.125E+02 0.204E+02
   0.135E+03 -.255E+03 -.215E+03   -.141E+03 0.271E+03 0.208E+03   0.641E+01 -.156E+02 0.742E+01
   0.147E+03 0.277E+03 -.731E+02   -.147E+03 -.293E+03 0.472E+02   0.390E+00 0.168E+02 0.259E+02
   -.463E+03 -.626E+02 0.528E+02   0.487E+03 0.570E+02 -.599E+02   -.241E+02 0.567E+01 0.715E+01
   0.166E+03 0.388E+03 0.346E+02   -.170E+03 -.415E+03 -.578E+02   0.371E+01 0.278E+02 0.233E+02
   0.102E+03 0.276E+03 -.357E+02   -.102E+03 -.300E+03 0.127E+02   -.172E+00 0.233E+02 0.231E+02
   -.380E+03 0.857E+02 -.105E+03   0.406E+03 -.943E+02 0.866E+02   -.257E+02 0.864E+01 0.183E+02
   -.440E+03 0.640E+02 0.122E+03   0.457E+03 -.695E+02 -.129E+03   -.180E+02 0.552E+01 0.706E+01
   0.939E+02 -.328E+03 -.140E+03   -.942E+02 0.345E+03 0.131E+03   0.311E+00 -.165E+02 0.832E+01
   0.412E+03 -.587E+02 -.110E+03   -.430E+03 0.633E+02 0.118E+03   0.180E+02 -.466E+01 -.728E+01
   0.234E+02 0.302E+03 0.172E+03   -.239E+02 -.320E+03 -.164E+03   0.558E+00 0.181E+02 -.823E+01
   0.538E+03 -.845E+02 -.974E+01   -.563E+03 0.923E+02 0.163E+02   0.244E+02 -.783E+01 -.656E+01
   0.373E+03 -.642E+02 0.767E+02   -.398E+03 0.716E+02 -.584E+02   0.251E+02 -.739E+01 -.183E+02
   -.129E+03 0.232E+03 0.720E+02   0.132E+03 -.244E+03 -.515E+02   -.311E+01 0.120E+02 -.205E+02
   -.149E+03 0.297E+03 0.229E+03   0.155E+03 -.312E+03 -.222E+03   -.629E+01 0.150E+02 -.767E+01
   -.186E+03 -.339E+03 -.136E+01   0.192E+03 0.365E+03 0.250E+02   -.534E+01 -.263E+02 -.237E+02
   -.847E+02 -.295E+03 -.383E+01   0.843E+02 0.320E+03 0.263E+02   0.352E+00 -.249E+02 -.225E+02
   -.150E+03 -.295E+03 0.889E+02   0.150E+03 0.312E+03 -.631E+02   0.146E+00 -.172E+02 -.259E+02
 -----------------------------------------------------------------------------------------------
   0.196E+01 -.481E+01 0.283E+01   -.568E-13 -.153E-11 -.590E-12   -.241E+01 0.517E+01 -.296E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04459      4.56375      9.34158        -0.001110      0.021279     -0.002081
      1.56086      5.22335     11.33408         0.001051      0.005800      0.018130
      8.39917      1.30543      6.43577         0.003512      0.012238      0.009138
     -1.48933     10.64742      8.26868        -0.009701      0.001586     -0.004995
      5.39061      6.68737      3.31766        -0.012918     -0.021409     -0.013610
     -2.99982      7.98800      8.15975        -0.004044     -0.005301      0.000202
      3.75987      4.07355      3.37929         0.004608      0.002193     -0.004075
      3.18171      7.86027     11.28438        -0.002998      0.008535      0.002931
      9.92866      3.94092      6.55527         0.002542      0.007339      0.000455
     -3.63509     11.83067     13.14926         0.006388     -0.002945     -0.002302
     -1.51167      2.74930     13.05671         0.000881      0.002965     -0.008000
      5.38405      9.17138     13.18730         0.001146      0.001064      0.002151
      8.45814      9.18785      1.64758         0.005465      0.002604      0.007808
      1.57200      2.75817      1.45716         0.002266     -0.003094     -0.000207
     10.58346      0.09822      1.55280        -0.000770     -0.005165      0.005474
     -1.50659      5.25534      8.20202        -0.001251     -0.001688     -0.004568
      3.14698      7.84264      8.25608        -0.005331      0.009887      0.006212
      9.97375      3.90919      3.40522         0.002023     -0.003907      0.005182
      5.28347      1.32034      3.44092         0.005627      0.009786      0.007736
      1.66279     10.61333     11.26051        -0.002109     -0.005103     -0.001192
     -3.01800      8.02149     11.31213        -0.007174      0.006721     -0.008664
      8.43508      6.68339      6.50234         0.000668      0.001525      0.005462
      3.73765      4.08684      6.38685         0.011490     -0.000996      0.016276
     -1.49004      2.67960      1.61959         0.000843     -0.000639      0.004065
     -1.41764     10.71428     11.39831        -0.002792      0.004300      0.015407
     -1.45602      5.28511     11.40630        -0.011525     -0.003001     -0.008943
      5.34168      1.29569      6.48687        -0.009877      0.009006     -0.009948
      5.40382      9.14759      1.67330         0.001024      0.009993     -0.013418
      5.38138      6.75082      6.44629         0.008516     -0.004518      0.013647
     -3.68490     11.77375      1.55952        -0.004715     -0.001346     -0.002365
      1.52489      5.16138      8.21775        -0.007725     -0.001069     -0.019714
      1.57430     10.63394      8.19034         0.010677     -0.010046      0.006780
      8.36139      1.23453      3.29977        -0.001517     -0.001310     -0.016097
      8.44661      9.24449     13.08259        -0.000931     -0.004036     -0.009190
      8.41568      6.65548      3.30123         0.012667     -0.002526      0.010752
     10.63537      0.15562     13.12570         0.008277      0.000537      0.001154
      1.53945      2.78356     12.99960        -0.004288     -0.006226      0.011588
     11.73435      1.33282      1.95834         0.002681      0.000225      0.008944
     -1.87717      9.31286     11.73086         0.007389      0.011474      0.001637
      0.03945      5.46438     11.87451        -0.000457     -0.001853      0.004001
     -1.80777      6.92792      7.99123         0.005758      0.005497     -0.000520
      1.93263      6.60686      7.97660        -0.007222      0.004212     -0.008153
      6.83109      1.57857      6.84825        -0.007219      0.000559      0.009135
      4.93531     10.87323     13.17755         0.003543      0.010814      0.008875
      6.80736      9.48866      2.15744        -0.005830     -0.007279      0.005567
     -4.77383     10.58768     12.73572        -0.000963      0.000248     -0.010618
      8.82404      2.63368      2.96246        -0.004392     -0.007995     -0.003180
      4.98206      5.29778      6.70738         0.001982     -0.019470      0.010907
      4.94064      2.97914      3.48918         0.006846      0.002458      0.007238
      1.99454      8.95086     11.24807        -0.007843      0.002160     -0.006463
      0.07619     10.37923      7.85037         0.005112      0.005200     -0.006278
      8.73995      5.01006      6.69790        -0.006892     -0.007233     -0.003038
      0.13278      2.43326     12.53165         0.007029      0.003551     -0.005515
      2.01388      1.05430      1.46410        -0.000207     -0.013148     -0.007596
      6.92684      6.45872      2.81606        -0.004064     -0.001611     -0.002453
     11.34500      3.78301      2.34758         0.004176     -0.001141     -0.004567
     -2.27912     11.76943     12.06037         0.008485      0.002643     -0.009343
     -2.06464      4.16954     12.23858         0.004792      0.004587      0.001639
     11.14732      4.20327      7.53574        -0.002686     -0.005758      0.000049
      4.35823      7.71990      7.00550        -0.000114      0.013497     -0.019536
      4.84186      0.27082      7.53203         0.004414      0.010051      0.003669
      4.29525      8.18428     12.36894        -0.006821      0.005756      0.001462
      4.82363      8.03381      2.59463        -0.001426     -0.000759      0.007075
      4.23321      0.37316      2.45917        -0.010556     -0.000956     -0.009847
     -4.23156      7.73176      7.19173         0.003001      0.004857     -0.001461
      2.12469      3.87359     12.05648         0.005815     -0.007726     -0.004048
      2.67722      3.72298      2.27611         0.003638     -0.007651      0.009526
      2.70606     11.57715     12.23165         0.004257     -0.003672      0.000244
      9.02156      7.77253      2.46876        -0.007429     -0.004971     -0.005883
      2.06584     11.67553      7.15878        -0.004095     -0.003116     -0.001534
      2.52812      4.18160      7.63448         0.001891     -0.019654      0.005320
     -4.37762      8.13221     12.38250        -0.004060     -0.000127      0.006581
      9.23200      0.17663      2.65077        -0.007987     -0.000933      0.006505
     -0.05200      2.82935      2.08596        -0.006640     -0.001974      0.003620
      0.02630     10.93539     11.77857        -0.002944      0.004929     -0.001044
     -2.15749      6.57444     11.73994         0.013108     -0.014012      0.002661
      0.14587      4.89012      7.68431        -0.000925     -0.002697      0.002009
      2.34051      9.37376      7.94247        -0.007633      0.015598     -0.003058
      4.54358      2.54632      6.67272         0.010779     -0.012737      0.012821
      7.01766      9.09037     12.59132         0.010139     -0.000318     -0.002777
      4.48303     10.32738      1.85872         0.003166     -0.015672      0.000021
      2.45611      1.59636     12.85187         0.001252      0.012169     -0.003939
      9.13728      5.37282      2.98404        -0.010983      0.007287     -0.001722
      6.75845      7.02746      6.98320         0.001506      0.008312     -0.012259
      6.92039      1.01090      2.90666         0.007705     -0.001982     -0.001471
     -2.38119      9.47973      7.73818         0.004140      0.008011     -0.005635
      2.48807      6.43059     11.71904        -0.005318     -0.002838      0.009222
      4.47688      5.47909      2.90558         0.001592      0.001292     -0.012775
     11.22552      1.47160     12.63408        -0.002103     -0.001306     -0.005952
     -4.28185     10.46808      2.07246         0.003135     -0.005285      0.006861
      9.29385      2.46092      6.98662        -0.009352     -0.010059      0.003692
     -1.58442      2.92747      0.11623        -0.002325     -0.004107      0.003793
     -1.55541     10.95206      9.85396         0.004528      0.007478     -0.000145
     -1.45723      4.92750      9.94710         0.007090     -0.004658      0.010491
      3.80901      7.69436      9.81088        -0.001771      0.003278      0.003208
      5.25380      0.68349      5.10883         0.004703     -0.004829      0.010834
      5.40867      8.62736      0.25318         0.001861     -0.010561      0.015461
     -3.10981     11.56929      0.14981         0.004106     -0.009150      0.004286
     10.40500      3.77553      5.03100         0.000034     -0.008455     -0.001088
      5.38747      7.00573      4.90428        -0.005247     -0.008609     -0.003381
     -3.46393      8.13148      9.68913         0.002083      0.008360     -0.002554
      1.52074      4.87800      9.75480        -0.006009     -0.008546      0.001058
      3.10397      4.29701      4.83032         0.007309      0.015394      0.000610
     10.07426      0.33153     14.54532        -0.003197      0.009461     -0.007245
      8.51920      9.01143     14.58884         0.002297      0.003711     -0.002266
      8.48066      1.00956      4.84781        -0.001909     -0.003216     -0.000706
      1.70696     11.20992      9.57817        -0.007328      0.009469     -0.006305
      1.53228      3.33751     14.40820         0.002785      0.006609     -0.008097
      8.39687      7.02349      4.75792        -0.009072      0.003884     -0.017756
 -----------------------------------------------------------------------------------
    total drift:                               -0.447151      0.362556     -0.125308


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.64065301 eV

  energy  without entropy=    -1008.64065301  energy(sigma->0) =    -1008.64065301
 
 d Force = 0.2895307E-03[-0.150E-04, 0.594E-03]  d Energy = 0.5038219E-03-0.214E-03
 d Force =-0.2478809E+01[-0.248E+01,-0.248E+01]  d Ewald  =-0.2392968E+01-0.858E-01


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


    POTLOK:  cpu time      2.2752: real time      2.2806


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


 stress matrix after NEB project (eV)
      0.16295      0.03850     -0.01960
      0.03486      0.11262     -0.05752
     -0.01972     -0.05517      0.17219
  FORCES: max atom, RMS     0.028468    0.012455
  FORCE total and by dimension    0.130037    0.021409
  Stress total and by dimension    0.280557    0.172195
 Conjugate gradient step on ions:
 trial-energy change:   -0.000504  1 .order   -0.000276   -0.000575    0.000023
  (g-gl).g = 0.576E-03      g.g   = 0.595E-03  gl.gl    = 0.902E-03
 g(Force)  = 0.523E-03   g(Stress)= 0.718E-04 ortho     = 0.191E-04
 gamma     =   0.63834
 trial     =   0.94754
 opt step  =   0.93617  (harmonic =   0.91051) maximal distance =0.00306783
 next E    = -1008.640653   (d E  =  -0.00050)


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     98.6314: real time     98.9871
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56489. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7039. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1800.465
                            User time (sec):     1780.949
                          System time (sec):       19.516
                         Elapsed time (sec):     1807.076
  
                   Maximum memory used (kb):      367712.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1322065
                          Major page faults:            0
                 Voluntary context switches:        21041
