 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.10.31  19:28:05
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.424  0.529  0.301- 103 2.14
   2  0.328  0.438  0.774-  87 1.57 102 1.62  40 1.63  66 1.63   8 3.10
   3  0.664  0.104  0.439-  91 1.57 106 1.62  70 1.64  43 1.64   9 3.05
   4  0.336  0.897  0.561-  86 1.57  93 1.62  61 1.64  51 1.64   6 3.06
   5  0.674  0.562  0.225-  88 1.58 100 1.61  63 1.63  55 1.63   7 3.03
   6  0.115  0.674  0.554-  65 1.59 101 1.60  41 1.61  86 1.66   4 3.06
   7  0.451  0.345  0.227-  67 1.58  49 1.60 103 1.64  88 1.64   5 3.03
   8  0.557  0.659  0.771-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.10
   9  0.884  0.326  0.447-  59 1.59  52 1.60  99 1.61  91 1.66   3 3.05
  10  0.227  0.997  0.894-  82 1.72  46 1.73  98 1.74  57 1.74
  11  0.001  0.228  0.891-  92 1.72  89 1.73  58 1.73  53 1.75
  12  0.770  0.767  0.901-  62 1.69  80 1.74  44 1.76  97 1.77
  13  0.004  0.776  0.110- 105 1.71  90 1.73  69 1.73  45 1.76
  14  0.229  0.232  0.102-  67 1.69  74 1.74  54 1.76 108 1.76
  15  0.774  0.003  0.105-  81 1.72 104 1.74  73 1.74  38 1.74
  16  0.109  0.443  0.558-  59 1.69  41 1.71  77 1.77  94 1.77
  17  0.555  0.658  0.561-  95 1.70  60 1.75  42 1.76  78 1.76
  18  0.889  0.326  0.230-  99 1.68  56 1.73  83 1.74  47 1.77
  19  0.444  0.112  0.231-  49 1.70  64 1.72  85 1.75  96 1.78
  20  0.562  0.892  0.767-  50 1.69  68 1.72  75 1.75 107 1.78
  21  0.113  0.675  0.771- 101 1.69  72 1.74  76 1.74  39 1.78
  22  0.891  0.557  0.442-  65 1.69  52 1.71 109 1.77  84 1.77
  23  0.447  0.345  0.440- 103 1.73  71 1.74  48 1.75  79 1.76
  24  0.004  0.228  0.111-  56 1.52  74 1.52  92 1.52  38 1.54
  25  0.342  0.902  0.776-  39 1.51  75 1.51  57 1.52  93 1.57
  26  0.111  0.444  0.778-  94 1.50  76 1.50  58 1.52  40 1.58
  27  0.443  0.106  0.442-  79 1.50  96 1.51  61 1.54  43 1.56
  28  0.780  0.774  0.114-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.674  0.565  0.443-  84 1.50  60 1.51  48 1.53 100 1.57
  30  0.226  0.999  0.105-  90 1.52  64 1.52  54 1.53  98 1.54
  31  0.325  0.432  0.559-  77 1.50  42 1.52  71 1.52 102 1.57
  32  0.557  0.894  0.555-  78 1.49 107 1.51  70 1.55  51 1.56
  33  0.660  0.100  0.223-  85 1.51  47 1.51  73 1.52 106 1.56
  34  0.998  0.774  0.890-  72 1.52  80 1.52 105 1.53  46 1.54
  35  0.891  0.557  0.221- 109 1.50  83 1.51  69 1.51  55 1.58
  36  0.775  0.003  0.895-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.225  0.230  0.888-  82 1.51  53 1.52 108 1.52  66 1.55
  38  0.909  0.107  0.132-  24 1.54  15 1.74
  39  0.249  0.783  0.799-  25 1.51  21 1.78
  40  0.227  0.459  0.811-  26 1.58   2 1.63
  41  0.157  0.584  0.544-   6 1.61  16 1.71
  42  0.417  0.553  0.541-  31 1.52  17 1.76
  43  0.562  0.128  0.468-  27 1.56   3 1.64
  44  0.806  0.910  0.898-  36 1.53  12 1.76
  45  0.898  0.805  0.143-  28 1.52  13 1.76
  46  0.092  0.894  0.866-  34 1.54  10 1.73
  47  0.753  0.218  0.199-  33 1.51  18 1.77
  48  0.584  0.445  0.468-  29 1.53  23 1.75
  49  0.490  0.253  0.236-   7 1.60  19 1.70
  50  0.518  0.753  0.771-   8 1.61  20 1.69
  51  0.438  0.874  0.532-  32 1.56   4 1.64
  52  0.843  0.416  0.459-   9 1.60  22 1.71
  53  0.108  0.201  0.857-  37 1.52  11 1.75
  54  0.189  0.087  0.103-  30 1.53  14 1.76
  55  0.774  0.542  0.188-  35 1.58   5 1.63
  56  0.984  0.314  0.159-  24 1.52  18 1.73
  57  0.323  0.991  0.821-  25 1.52  10 1.74
  58  0.020  0.348  0.835-  26 1.52  11 1.73
  59  0.985  0.347  0.512-   9 1.59  16 1.69
  60  0.643  0.651  0.477-  29 1.51  17 1.75
  61  0.362  0.017  0.512-  27 1.54   4 1.64
  62  0.651  0.682  0.844-   8 1.59  12 1.69
  63  0.695  0.682  0.182-  28 1.56   5 1.63
  64  0.326  0.033  0.167-  30 1.52  19 1.72
  65  0.016  0.653  0.487-   6 1.59  22 1.69
  66  0.313  0.324  0.824-  37 1.55   2 1.63
  67  0.349  0.311  0.160-   7 1.58  14 1.69
  68  0.679  0.977  0.831-  36 1.52  20 1.72
  69  0.981  0.654  0.166-  35 1.51  13 1.73
  70  0.637  0.983  0.485-  32 1.55   3 1.64
  71  0.355  0.347  0.520-  31 1.52  23 1.74
  72  0.018  0.687  0.842-  34 1.52  21 1.74
  73  0.679  0.010  0.181-  33 1.52  15 1.74
  74  0.114  0.239  0.144-  24 1.52  14 1.74
  75  0.456  0.919  0.802-  25 1.51  20 1.75
  76  0.113  0.552  0.801-  26 1.50  21 1.74
  77  0.214  0.411  0.523-  31 1.50  16 1.77
  78  0.560  0.787  0.539-  32 1.49  17 1.76
  79  0.438  0.212  0.456-  27 1.50  23 1.76
  80  0.887  0.762  0.860-  34 1.52  12 1.74
  81  0.761  0.872  0.124-  28 1.51  15 1.72
  82  0.242  0.129  0.876-  37 1.51  10 1.72
  83  0.890  0.450  0.198-  35 1.51  18 1.74
  84  0.787  0.590  0.477-  29 1.50  22 1.77
  85  0.547  0.083  0.194-  33 1.51  19 1.75
  86  0.222  0.800  0.525-   4 1.57   6 1.66
  87  0.446  0.539  0.801-   2 1.57   8 1.65
  88  0.559  0.463  0.189-   5 1.58   7 1.64
  89  0.875  0.112  0.861-  36 1.52  11 1.73
  90  0.131  0.888  0.142-  30 1.52  13 1.73
  91  0.777  0.200  0.476-   3 1.57   9 1.66
  92  0.010  0.250  0.008-  24 1.52  11 1.72
  93  0.344  0.923  0.670-  25 1.57   4 1.62
  94  0.098  0.414  0.678-  26 1.50  16 1.77
  95  0.594  0.645  0.669-   8 1.61  17 1.70
  96  0.414  0.059  0.346-  27 1.51  19 1.78
  97  0.755  0.725  0.018-  28 1.51  12 1.77
  98  0.259  0.982  0.007-  30 1.54  10 1.74
  99  0.912  0.314  0.342-   9 1.61  18 1.68
 100  0.681  0.576  0.335-  29 1.57   5 1.61
 101  0.086  0.686  0.659-   6 1.60  21 1.69
 102  0.313  0.410  0.666-  31 1.57   2 1.62
 103  0.421  0.373  0.330-   7 1.64  23 1.73   1 2.14
 104  0.741  0.019  0.993-  36 1.54  15 1.74
 105  0.997  0.755  0.993-  34 1.53  13 1.71
 106  0.657  0.082  0.329-  33 1.56   3 1.62
 107  0.589  0.942  0.651-  32 1.51  20 1.78
 108  0.247  0.274  0.986-  37 1.52  14 1.76
 109  0.902  0.584  0.322-  35 1.50  22 1.77
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7608511693
 B/A-ratio  =     0.9995944794
 C/A-ratio  =     1.0577654892
 COS(alpha) =     0.0017857371
 COS(beta)  =     0.0102501540
 COS(gamma) =     0.5097631215
  
  Lattice vectors:
  
 A1 = (  -6.9439354479, -11.8801654611,  -0.0667384184)
 A2 = ( -13.7550221873,  -0.0821092852,  -0.0099565797)
 A3 = (  -0.0149659062,  -0.0823024814, -14.5555130914)


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 :    2370.1741

  direct lattice vectors                    reciprocal lattice vectors
    13.755022187  0.082109285  0.009956580     0.072451256  0.041828030 -0.000311006
    -6.811086739 11.798056176  0.056781839    -0.000503897  0.084471119 -0.000477114
     0.014965906  0.082302481 14.555513091    -0.000047594 -0.000358138  0.068704564

  length of vectors
    13.755270860 13.623078076 14.555753468     0.083659221  0.084473969  0.068705514

  position of ions in fractional coordinates (direct lattice)
     0.424351965  0.528613587  0.301483744
     0.327753926  0.438053059  0.773998911
     0.663668869  0.103695150  0.438778551
     0.336194992  0.897469392  0.560838064
     0.673736908  0.562354615  0.225235624
     0.115051150  0.674324478  0.554273825
     0.450870745  0.345410959  0.227306533
     0.557247242  0.658535006  0.770864755
     0.884331019  0.325616936  0.446902288
     0.226720877  0.997492921  0.894483476
     0.001085560  0.227693616  0.891466930
     0.770280765  0.766874966  0.901371644
     0.003596046  0.776042168  0.109592470
     0.228978787  0.231562891  0.102443213
     0.773897007  0.003338172  0.105222778
     0.108700528  0.442540188  0.558376706
     0.555398547  0.657780489  0.560718522
     0.888506046  0.325577659  0.229557716
     0.443860042  0.112041687  0.231313390
     0.561695595  0.892423695  0.767178888
     0.112509625  0.675350677  0.770652212
     0.891470883  0.557469411  0.441840201
     0.447265478  0.344597660  0.440308289
     0.004382062  0.227606402  0.111044423
     0.341867943  0.901646314  0.775714767
     0.111262753  0.443605775  0.778471253
     0.443203595  0.106029882  0.442327420
     0.780154895  0.773745864  0.113979997
     0.674190549  0.565173347  0.442980126
     0.226248511  0.998668842  0.104872786
     0.324948286  0.432370411  0.559392688
     0.556950075  0.893871558  0.555327264
     0.659803377  0.100271998  0.223084886
     0.998010600  0.774298683  0.889884896
     0.890507687  0.557395951  0.221201847
     0.775121594  0.003276886  0.895490521
     0.224556190  0.229641217  0.888257928
     0.909071968  0.107102039  0.132324305
     0.249469089  0.783492189  0.798678929
     0.227366291  0.458779723  0.810782094
     0.157074890  0.584039437  0.543658482
     0.416559246  0.552892244  0.540925937
     0.561947835  0.127775443  0.468387695
     0.805843670  0.909896004  0.898253753
     0.898145383  0.805493953  0.143322240
     0.092268467  0.894325879  0.865939177
     0.752700051  0.218085377  0.198798462
     0.584351796  0.444807598  0.468361062
     0.490449337  0.252944864  0.236121333
     0.518443168  0.752613942  0.770885397
     0.438098112  0.873869172  0.531936647
     0.842699261  0.416050638  0.458548846
     0.108350715  0.201457801  0.856976029
     0.189103754  0.087464060  0.102907873
     0.774370033  0.541690905  0.188382039
     0.983969207  0.314261485  0.158842605
     0.323041685  0.991118162  0.820582320
     0.020114347  0.348245942  0.835184140
     0.985015136  0.346863861  0.512320781
     0.643493428  0.650884336  0.477030140
     0.361742830  0.016928598  0.512018931
     0.651488395  0.682214446  0.844446650
     0.695384726  0.682183726  0.182345882
     0.326465070  0.033489349  0.167001973
     0.015533742  0.652984837  0.487336860
     0.312548830  0.323526889  0.824056819
     0.349242673  0.310896420  0.159961346
     0.679027574  0.976602359  0.830825708
     0.981134236  0.653822548  0.165724459
     0.637029772  0.982827599  0.484812208
     0.354714732  0.347115406  0.520477068
     0.017555074  0.686889760  0.842262740
     0.679235495  0.009607495  0.180747625
     0.114170149  0.238797922  0.144157797
     0.455541675  0.919382179  0.802359452
     0.112800857  0.551872586  0.801156515
     0.213811181  0.411232449  0.523396168
     0.559828554  0.787310057  0.539010284
     0.437937347  0.212159326  0.456436453
     0.886930297  0.762321560  0.859761338
     0.760559775  0.872451112  0.124338483
     0.242038697  0.129472034  0.875940866
     0.890068478  0.449758100  0.197850607
     0.787077931  0.589721312  0.477199828
     0.547315136  0.082647164  0.193859087
     0.222303851  0.799848274  0.524907158
     0.445742869  0.538725388  0.800826484
     0.558860427  0.462805481  0.189094712
     0.875237871  0.112499294  0.861460785
     0.131313307  0.887752951  0.141742157
     0.777384936  0.200128314  0.476452589
     0.009608607  0.249849930  0.007943550
     0.343745002  0.923208940  0.669574850
     0.097984134  0.414349210  0.678233008
     0.593909825  0.645254594  0.668948587
     0.413987379  0.058861807  0.346259746
     0.754681247  0.725342579  0.018291879
     0.258537142  0.982474031  0.007323282
     0.911668271  0.313865215  0.341588272
     0.681390986  0.575810703  0.335212605
     0.086093635  0.685871153  0.658989352
     0.313101057  0.409815961  0.665560720
     0.420936567  0.372700676  0.329765143
     0.741491286  0.019413178  0.992871955
     0.997156058  0.754809305  0.993301484
     0.656755301  0.081757145  0.329370480
     0.589281761  0.941579354  0.650956070
     0.247422300  0.273643341  0.986003250
     0.902035368  0.584490380  0.321866914

  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)
     0.072451256  0.041828030 -0.000311006     1.000000000 -0.000000000  0.000000000
    -0.000503897  0.084471119 -0.000477114     0.000000000  1.000000000  0.000000000
    -0.000047594 -0.000358138  0.068704564    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083659221  0.084473969  0.068705514

  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 =   2786   max aug-charges    IRDMAX=  10078
   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  10.15, 10.25, 10.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.30, 20.50, 20.56 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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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.  27.47 27.21 29.07*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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.432E-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.               =      21.74       146.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.125899  2.127641 17.247414  1.267649
  Thomas-Fermi vector in A             =   2.262579
 
 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 :     2370.17
      direct lattice vectors                 reciprocal lattice vectors
    13.755022187  0.082109285  0.009956580     0.072451256  0.041828030 -0.000311006
    -6.811086739 11.798056176  0.056781839    -0.000503897  0.084471119 -0.000477114
     0.014965906  0.082302481 14.555513091    -0.000047594 -0.000358138  0.068704564

  length of vectors
    13.755270860 13.623078076 14.555753468     0.083659221  0.084473969  0.068705514


 
 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) 
   0.42435197  0.52861359  0.30148374
   0.32775393  0.43805306  0.77399891
   0.66366887  0.10369515  0.43877855
   0.33619499  0.89746939  0.56083806
   0.67373691  0.56235461  0.22523562
   0.11505115  0.67432448  0.55427383
   0.45087074  0.34541096  0.22730653
   0.55724724  0.65853501  0.77086475
   0.88433102  0.32561694  0.44690229
   0.22672088  0.99749292  0.89448348
   0.00108556  0.22769362  0.89146693
   0.77028076  0.76687497  0.90137164
   0.00359605  0.77604217  0.10959247
   0.22897879  0.23156289  0.10244321
   0.77389701  0.00333817  0.10522278
   0.10870053  0.44254019  0.55837671
   0.55539855  0.65778049  0.56071852
   0.88850605  0.32557766  0.22955772
   0.44386004  0.11204169  0.23131339
   0.56169560  0.89242369  0.76717889
   0.11250963  0.67535068  0.77065221
   0.89147088  0.55746941  0.44184020
   0.44726548  0.34459766  0.44030829
   0.00438206  0.22760640  0.11104442
   0.34186794  0.90164631  0.77571477
   0.11126275  0.44360577  0.77847125
   0.44320359  0.10602988  0.44232742
   0.78015490  0.77374586  0.11398000
   0.67419055  0.56517335  0.44298013
   0.22624851  0.99866884  0.10487279
   0.32494829  0.43237041  0.55939269
   0.55695008  0.89387156  0.55532726
   0.65980338  0.10027200  0.22308489
   0.99801060  0.77429868  0.88988490
   0.89050769  0.55739595  0.22120185
   0.77512159  0.00327689  0.89549052
   0.22455619  0.22964122  0.88825793
   0.90907197  0.10710204  0.13232430
   0.24946909  0.78349219  0.79867893
   0.22736629  0.45877972  0.81078209
   0.15707489  0.58403944  0.54365848
   0.41655925  0.55289224  0.54092594
   0.56194783  0.12777544  0.46838770
   0.80584367  0.90989600  0.89825375
   0.89814538  0.80549395  0.14332224
   0.09226847  0.89432588  0.86593918
   0.75270005  0.21808538  0.19879846
   0.58435180  0.44480760  0.46836106
   0.49044934  0.25294486  0.23612133
   0.51844317  0.75261394  0.77088540
   0.43809811  0.87386917  0.53193665
   0.84269926  0.41605064  0.45854885
   0.10835072  0.20145780  0.85697603
   0.18910375  0.08746406  0.10290787
   0.77437003  0.54169091  0.18838204
   0.98396921  0.31426148  0.15884260
   0.32304168  0.99111816  0.82058232
   0.02011435  0.34824594  0.83518414
   0.98501514  0.34686386  0.51232078
   0.64349343  0.65088434  0.47703014
   0.36174283  0.01692860  0.51201893
   0.65148839  0.68221445  0.84444665
   0.69538473  0.68218373  0.18234588
   0.32646507  0.03348935  0.16700197
   0.01553374  0.65298484  0.48733686
   0.31254883  0.32352689  0.82405682
   0.34924267  0.31089642  0.15996135
   0.67902757  0.97660236  0.83082571
   0.98113424  0.65382255  0.16572446
   0.63702977  0.98282760  0.48481221
   0.35471473  0.34711541  0.52047707
   0.01755507  0.68688976  0.84226274
   0.67923549  0.00960749  0.18074763
   0.11417015  0.23879792  0.14415780
   0.45554167  0.91938218  0.80235945
   0.11280086  0.55187259  0.80115652
   0.21381118  0.41123245  0.52339617
   0.55982855  0.78731006  0.53901028
   0.43793735  0.21215933  0.45643645
   0.88693030  0.76232156  0.85976134
   0.76055977  0.87245111  0.12433848
   0.24203870  0.12947203  0.87594087
   0.89006848  0.44975810  0.19785061
   0.78707793  0.58972131  0.47719983
   0.54731514  0.08264716  0.19385909
   0.22230385  0.79984827  0.52490716
   0.44574287  0.53872539  0.80082648
   0.55886043  0.46280548  0.18909471
   0.87523787  0.11249929  0.86146079
   0.13131331  0.88775295  0.14174216
   0.77738494  0.20012831  0.47645259
   0.00960861  0.24984993  0.00794355
   0.34374500  0.92320894  0.66957485
   0.09798413  0.41434921  0.67823301
   0.59390983  0.64525459  0.66894859
   0.41398738  0.05886181  0.34625975
   0.75468125  0.72534258  0.01829188
   0.25853714  0.98247403  0.00732328
   0.91166827  0.31386521  0.34158827
   0.68139099  0.57581070  0.33521261
   0.08609363  0.68587115  0.65898935
   0.31310106  0.40981596  0.66556072
   0.42093657  0.37270068  0.32976514
   0.74149129  0.01941318  0.99287196
   0.99715606  0.75480930  0.99330148
   0.65675530  0.08175714  0.32937048
   0.58928176  0.94157935  0.65095607
   0.24742230  0.27364334  0.98600325
   0.90203537  0.58449038  0.32186691
 
 position of ions in cartesian coordinates  (Angst):
   2.24104968  6.29626890  4.42249133
   1.53622874  5.25878827 11.29408804
   8.42907007  1.31400714  6.39914282
  -1.47997885 10.66215740  8.21759310
   5.44039091  6.70854884  3.31705972
  -3.00205618  8.01078295  8.10717482
   3.85251494  4.13090646  3.33266542
   3.19114582  7.87863225 11.26327314
   9.95287589  3.95103986  6.53218614
  -3.66207336 11.86071162 13.07856279
  -1.52256746  2.75980114 12.98869824
   5.38546694  9.18506626 13.17114070
  -5.23458668  9.16510410  1.63927554
   1.57394652  2.75922462  1.50654194
  10.62380867  0.11158816  1.53946644
  -1.51064482  5.27599511  8.15366998
   3.16771102  7.85228307  8.20442565
  10.00731824  3.93303127  3.36866373
   5.34564090  1.37735681  3.37766633
   1.65924171 10.63812603 11.22294837
  -3.04076614  8.04048990 11.25670623
   8.47184180  6.68661801  6.47174097
   3.81165164  4.13854567  6.43293319
  -1.48830971  2.69481215  1.62927609
  -1.42718084 10.72958765 11.34552742
  -1.47936525  5.30689167 11.35734507
   5.38071639  1.32374228  6.44873592
   5.46270352  9.20213596  1.71073972
   5.43069088  6.75976256  6.48660723
  -3.68839731 11.80955950  1.58543613
   1.53313033  5.17385107  8.17003375
   1.58093490 10.63738244  8.13937425
   8.39598749  1.25555108  3.25937800
   8.46716038  9.29040503 13.00663414
   8.45579131  6.66751316  3.26022276
  10.65289740  0.17600665 13.04222763
   1.53796271  2.80086396 12.94432515
  11.77680417  1.34912974  1.94118085
  -1.89302744  9.32990184 11.67215359
   0.01477398  5.49810721 11.82966352
  -1.80923832  6.94817183  7.94795491
   1.97208008  6.60177669  7.90899630
   6.86632516  1.59219246  6.83047363
   4.90046013 10.87509994 13.13423327
   6.86986544  9.58880476  2.14080862
  -4.80921676 10.63015200 12.65588918
   8.87098269  2.65114880  2.91349122
   5.01515823  5.33439302  6.84831071
   5.02684588  3.04396153  3.45611303
   2.01661543  8.98539635 11.26852921
   0.08201143 10.38970921  7.79659268
   8.76445266  5.01552194  6.70642825
   0.13104536  2.45623830 12.48624375
   2.00694115  1.05590264  1.50472609
   6.96479255  6.46998701  2.78046552
  11.39643327  3.80154080  2.33967692
  -2.29486547 11.78732844 12.00349060
  -2.08276074  4.17901449 12.17650800
  11.19405256  4.21536347  7.48659479
   4.42517589  7.77126751  6.98678385
   4.86814133  0.27156742  7.45726122
   4.32725347  8.17179765 12.33657826
   4.92134878  8.12054698  2.69979717
   4.26493476  0.43565971  2.43595146
  -4.22657596  7.74533629  7.13067039
   2.10787914  3.91047349 12.01605219
   2.68869219  3.70981472  2.34945000
   2.70075002 11.64614298 12.15530853
   9.04476132  7.80803492  2.45909852
   2.07549027 11.68766254  7.11883983
   2.52266529  4.16724898  7.59905238
  -4.42439008  8.17472572 12.29874399
   9.28016687  0.18399728  2.63818282
  -0.05390298  2.83859028  2.11298683
   0.01600211 10.95036297 11.73549335
  -2.19528372  6.58622294 11.69370360
   0.14787076  4.91237622  7.64377914
   2.34608387  9.37905729  7.89585013
   4.58563334  2.57659222  6.66007393
   7.02037476  9.13749829 12.56638423
   4.52103722 10.36590961  1.86692237
   2.46051164  1.61948407 12.75953027
   9.18253124  5.39563781  2.91421723
   6.81677313  7.06146630  6.98721040
   6.96831611  1.03597062  2.83186073
  -2.38218586  9.49810925  7.68792326
   2.47388280  6.45842203 11.69146827
   4.53775928  5.52165566  2.78421385
  11.28556642  1.47003851 12.55410603
  -4.23822360 10.49620696  2.11484550
   9.33698629  2.46416884  6.95411565
  -1.56946406  2.94918624  0.12990506
  -1.54981524 10.97540327  9.80184952
  -1.46424410  4.95238092  9.89653252
   3.78436924  7.71657159  9.77944197
   5.29867480  0.75694515  5.04745244
   5.44055983  8.62110430  0.31494801
  -3.13542213 11.61311484  0.16495496
  10.40736627  3.80596942  4.99889150
   5.45566824  6.87698438  4.91867138
  -3.47744569  8.15325193  9.63173037
   1.52538064  4.91551753  9.71396530
   3.25643042  4.45884680  4.82525458
  10.08186348  0.37163690 14.46024578
   8.58969771  9.06890953 14.51080048
   8.48175806  1.04560910  4.80533769
   1.70214719 11.21076691  9.53433144
   1.55424713  3.32992569 14.36978467
   8.43131886  6.99640626  4.72710771
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79089

 maximum and minimum number of plane-waves per node :      1982     1969

 maximum number of plane-waves:     79089
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45408.23 KBytes
  max/ min on nodes  :       1597.06       1005.00


 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    56535. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7085. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 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

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     771.0000000 magnetization     109.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          405
 Maximum index for augmentation-charges          500 (set IRDMAX)


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


 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      0.0032


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




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


    POTLOK:  cpu time      0.5497: real time      0.5519
    SETDIJ:  cpu time      1.7981: real time      1.8027
    TRIAL :  cpu time      3.8825: real time      3.8966
    CORREC:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      6.2400: real time      6.2615

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) : 0.2326014E+05  (-0.2939410E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -63708.38678022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.22336404
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00026553
  eigenvalues    EBANDS =       761.64291013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     23260.13742872 eV

  energy without entropy =    23260.13769425  energy(sigma->0) =    23260.13756149


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




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


    TRIAL :  cpu time      2.9738: real time      2.9817
    CORREC:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9766: real time      2.9868

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) :-0.1784166E+05  (-0.1641546E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -63708.38678022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.22336404
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.02487053
  eigenvalues    EBANDS =    -17079.99634083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      5418.47357275 eV

  energy without entropy =     5418.49844328  energy(sigma->0) =     5418.48600802


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




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


    TRIAL :  cpu time      3.2460: real time      3.2548
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.2477: real time      3.2568

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.5501233E+04  (-0.5074955E+04)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -63708.38678022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.22336404
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -22581.25428915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =       -82.75950503 eV

  energy without entropy =      -82.75950503  energy(sigma->0) =      -82.75950503


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




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


    TRIAL :  cpu time      3.6752: real time      3.6853
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.6769: real time      3.6871

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1012968E+04  (-0.9974509E+03)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -63708.38678022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.22336404
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -23594.22194263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.72715852 eV

  energy without entropy =    -1095.72715852  energy(sigma->0) =    -1095.72715852


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




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


    TRIAL :  cpu time      3.6498: real time      3.6595
    CORREC:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1523: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      3.8035: real time      3.8147

 eigenvalue-minimisations  :  4070
 total energy-change (2. order) :-0.9075312E+02  (-0.9008965E+02)
 number of electron     770.9999807 magnetization       0.9999996
 augmentation part      196.8859346 magnetization       2.4473806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -63708.38678022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.22336404
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -23684.97506331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1186.48027920 eV

  energy without entropy =    -1186.48027920  energy(sigma->0) =    -1186.48027920


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




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


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.7996: real time      1.8040
    TRIAL :  cpu time      2.0407: real time      2.0474
    CORREC:  cpu time     13.3253: real time     13.3605
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time     17.7726: real time     17.8208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4083061E+03  (-0.2223685E+02)
 number of electron     770.9999807 magnetization       0.9999996
 augmentation part      196.8793490 magnetization       2.4442150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66819.44756539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.43600404
  PAW double counting   =    105243.61081620  -113529.73137343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19606.18268963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -778.17422537 eV

  energy without entropy =     -778.17422537  energy(sigma->0) =     -778.17422537


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




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


    POTLOK:  cpu time      0.4550: real time      0.4562
    SETDIJ:  cpu time      1.8672: real time      1.8718
    TRIAL :  cpu time      2.0098: real time      2.0157
    CORREC:  cpu time     13.3342: real time     13.3699
    CHARGE:  cpu time      0.1592: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time     17.8266: real time     17.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8315591E+00  (-0.2357694E+02)
 number of electron     770.9999807 magnetization       0.9999996
 augmentation part      196.8641905 magnetization       2.4386011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66819.47417907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.29112910
  PAW double counting   =    105241.15601840  -113528.41434097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19605.70499478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -779.00578447 eV

  energy without entropy =     -779.00578447  energy(sigma->0) =     -779.00578447


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




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


    POTLOK:  cpu time      0.5392: real time      0.5406
    SETDIJ:  cpu time      1.8610: real time      1.8657
    TRIAL :  cpu time      1.9186: real time      1.9242
    CORREC:  cpu time     13.2183: real time     13.2544
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     17.6906: real time     17.7391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367554E+01  (-0.2632379E+02)
 number of electron     770.9999807 magnetization       0.9999996
 augmentation part      196.8299702 magnetization       2.4286405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66818.75829025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.00873883
  PAW double counting   =    105236.96548065  -113525.93359948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19605.79625092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -780.37333831 eV

  energy without entropy =     -780.37333831  energy(sigma->0) =     -780.37333831


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




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


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8809: real time      1.8856
    TRIAL :  cpu time      1.9813: real time      1.9887
    CORREC:  cpu time     13.1258: real time     13.1614
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time     17.5926: real time     17.6419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2214830E+01  (-0.3109190E+02)
 number of electron     770.9999807 magnetization       0.9999996
 augmentation part      196.7540150 magnetization       2.4110506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66815.92059517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4656.45391819
  PAW double counting   =    105229.57594659  -113520.93593457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19607.90208604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -782.58816814 eV

  energy without entropy =     -782.58816814  energy(sigma->0) =     -782.58816814


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




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


    POTLOK:  cpu time      0.4576: real time      0.4588
    SETDIJ:  cpu time      1.8532: real time      1.8578
    TRIAL :  cpu time      2.1404: real time      2.1463
    CORREC:  cpu time     13.3408: real time     13.3757
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     17.9469: real time     17.9943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3522940E+01  (-0.4045199E+02)
 number of electron     770.9999808 magnetization       0.9999996
 augmentation part      196.5893596 magnetization       2.3804461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66807.65710452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.35708345
  PAW double counting   =    105216.13009596  -113510.37632534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19615.70544085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -786.11110844 eV

  energy without entropy =     -786.11110844  energy(sigma->0) =     -786.11110844


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




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


    POTLOK:  cpu time      0.4553: real time      0.4565
    SETDIJ:  cpu time      1.8514: real time      1.8560
    TRIAL :  cpu time      1.9283: real time      1.9340
    CORREC:  cpu time     13.2246: real time     13.2596
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     17.6188: real time     17.6660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5521179E+01  (-0.5807744E+02)
 number of electron     770.9999809 magnetization       0.9999997
 augmentation part      196.2471139 magnetization       2.3284028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66786.60034973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4653.19003694
  PAW double counting   =    105191.96852987  -113488.53584120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19637.79524582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -791.63228708 eV

  energy without entropy =     -791.63228708  energy(sigma->0) =     -791.63228708


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




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


    POTLOK:  cpu time      0.4846: real time      0.4860
    SETDIJ:  cpu time      1.8799: real time      1.8845
    TRIAL :  cpu time      1.9197: real time      1.9252
    CORREC:  cpu time     13.1072: real time     13.1416
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time     17.5440: real time     17.5906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8601281E+01  (-0.7280726E+02)
 number of electron     770.9999811 magnetization       0.9999997
 augmentation part      195.5845165 magnetization       2.2433232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66738.00623869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4648.97785367
  PAW double counting   =    105149.18034586  -113444.63956594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19691.88654587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -800.23356811 eV

  energy without entropy =     -800.23356811  energy(sigma->0) =     -800.23356811


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




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


    POTLOK:  cpu time      0.4450: real time      0.4462
    SETDIJ:  cpu time      1.8626: real time      1.8685
    TRIAL :  cpu time      1.9508: real time      1.9559
    CORREC:  cpu time     13.1497: real time     13.1842
    CHARGE:  cpu time      0.1820: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time     17.5912: real time     17.6385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327596E+02  (-0.6334946E+02)
 number of electron     770.9999813 magnetization       0.9999997
 augmentation part      194.4356536 magnetization       2.1111005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66637.20536000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4641.12958729
  PAW double counting   =    105081.02538939  -113366.93317205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19807.66655257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -813.50952509 eV

  energy without entropy =     -813.50952509  energy(sigma->0) =     -813.50952509


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




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


    POTLOK:  cpu time      0.5276: real time      0.5290
    SETDIJ:  cpu time      1.8948: real time      1.8995
    TRIAL :  cpu time      1.9642: real time      1.9698
    CORREC:  cpu time     13.1924: real time     13.2268
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time     17.7337: real time     17.7804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1937474E+02  (-0.4405599E+02)
 number of electron     770.9999817 magnetization       0.9999997
 augmentation part      192.7431112 magnetization       1.9151946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66454.29850284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4627.60159344
  PAW double counting   =    105002.51556180  -113266.20750122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -20018.63599818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -832.88426415 eV

  energy without entropy =     -832.88426415  energy(sigma->0) =     -832.88426415


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




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


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8621: real time      1.8667
    TRIAL :  cpu time      2.0476: real time      2.0531
    CORREC:  cpu time     13.0730: real time     13.1112
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time     17.5952: real time     17.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2478573E+02  (-0.2459449E+02)
 number of electron     770.9999822 magnetization       0.9999997
 augmentation part      190.5433260 magnetization       1.6543122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -66176.38221579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4606.95644492
  PAW double counting   =    104983.95904721  -113218.27643945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -20330.06741212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -857.66999237 eV

  energy without entropy =     -857.66999237  energy(sigma->0) =     -857.66999237


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




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


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.9250: real time      1.9297
    TRIAL :  cpu time      1.9687: real time      1.9744
    CORREC:  cpu time     13.3427: real time     13.3774
    CHARGE:  cpu time      0.1659: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time     17.8500: real time     17.8970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2556796E+02  (-0.8896676E+01)
 number of electron     770.9999827 magnetization       0.9999997
 augmentation part      188.6719766 magnetization       1.3376784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65797.33372318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4578.74215803
  PAW double counting   =    105111.78826127  -113309.43255574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -20743.14267481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -883.23795158 eV

  energy without entropy =     -883.23795158  energy(sigma->0) =     -883.23795158


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




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


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      1.8472: real time      1.8517
    TRIAL :  cpu time      1.9762: real time      1.9817
    CORREC:  cpu time      3.3704: real time      3.3791
    CHARGE:  cpu time      0.1731: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.8294: real time      7.8503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946671E+02  (-0.5027850E+01)
 number of electron     770.9999828 magnetization       0.9999998
 augmentation part      187.7862856 magnetization       1.2362538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65453.46230845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.47781076
  PAW double counting   =    105410.68921054  -113599.45638148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21087.09357944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -902.70466521 eV

  energy without entropy =     -902.70466521  energy(sigma->0) =     -902.70466521


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4932: real time      0.4946
    SETDIJ:  cpu time      1.8547: real time      1.8592
    TRIAL :  cpu time      1.9279: real time      1.9332
    CORREC:  cpu time      3.3041: real time      3.3127
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.7341: real time      7.7546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5008515E+01  (-0.7178040E+01)
 number of electron     770.9999830 magnetization       0.9999998
 augmentation part      186.1418536 magnetization       0.9715671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65286.63390538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4538.70861903
  PAW double counting   =    105428.13029186  -113585.64992512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21278.40884325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -907.71318000 eV

  energy without entropy =     -907.71318000  energy(sigma->0) =     -907.71318000


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4535
    SETDIJ:  cpu time      1.8703: real time      1.8748
    TRIAL :  cpu time      1.8984: real time      1.9039
    CORREC:  cpu time      3.3998: real time      3.4086
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.7756: real time      7.7962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7206178E+01  (-0.5583088E+01)
 number of electron     770.9999832 magnetization       0.9999998
 augmentation part      185.5809807 magnetization       0.7413504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -64974.69859846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4514.74276175
  PAW double counting   =    105531.90716175  -113646.57253078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.43873543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -914.91935831 eV

  energy without entropy =     -914.91935831  energy(sigma->0) =     -914.91935831


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4601
    SETDIJ:  cpu time      1.8680: real time      1.8726
    TRIAL :  cpu time      1.9288: real time      1.9344
    CORREC:  cpu time      3.4270: real time      3.4359
    CHARGE:  cpu time      0.1641: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.8477: real time      7.9035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5597651E+01  (-0.2011188E+01)
 number of electron     770.9999833 magnetization       0.9999998
 augmentation part      185.5872473 magnetization       0.6639918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -64868.26813616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4501.96944177
  PAW double counting   =    105701.40380317  -113836.52503348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21695.23766768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -920.51700952 eV

  energy without entropy =     -920.51700952  energy(sigma->0) =     -920.51700952


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4985
    SETDIJ:  cpu time      1.8610: real time      1.8656
    TRIAL :  cpu time      1.9451: real time      1.9505
    CORREC:  cpu time      3.2739: real time      3.2824
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7308: real time      7.7513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019327E+01  (-0.5258786E+01)
 number of electron     770.9999831 magnetization       0.9999999
 augmentation part      185.8262229 magnetization       0.5144313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -64867.84046111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4499.94185004
  PAW double counting   =    105603.85500534  -113749.57440651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.05890706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -922.53633643 eV

  energy without entropy =     -922.53633643  energy(sigma->0) =     -922.53633643


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4510
    SETDIJ:  cpu time      1.8645: real time      1.8691
    TRIAL :  cpu time      2.0678: real time      2.0737
    CORREC:  cpu time      3.2690: real time      3.2775
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.8058: real time      7.8265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5362776E+01  (-0.5997047E+01)
 number of electron     770.9999829 magnetization       0.9999999
 augmentation part      186.1236994 magnetization       0.3456619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -64914.32672362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4500.37256992
  PAW double counting   =    104610.98461731  -112748.41276078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.65739813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -927.89911245 eV

  energy without entropy =     -927.89911245  energy(sigma->0) =     -927.89911245


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      1.9120: real time      1.9168
    TRIAL :  cpu time      2.1321: real time      2.1402
    CORREC:  cpu time      3.4256: real time      3.4357
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      8.0810: real time      8.1059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5986966E+01  (-0.3125754E+01)
 number of electron     770.9999829 magnetization       0.9999999
 augmentation part      186.3590549 magnetization       0.2432248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -64976.72109946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4502.70369821
  PAW double counting   =    103336.91322710  -111454.55698242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.36550496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -933.88607867 eV

  energy without entropy =     -933.88607867  energy(sigma->0) =     -933.88607867


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4751
    SETDIJ:  cpu time      1.8582: real time      1.8628
    TRIAL :  cpu time      2.0515: real time      2.0597
    CORREC:  cpu time      3.3505: real time      3.3591
    CHARGE:  cpu time      0.1842: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.9194: real time      7.9428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3125527E+01  (-0.2434782E+01)
 number of electron     770.9999829 magnetization       1.0000000
 augmentation part      186.3337845 magnetization       0.1549013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65051.45859728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4506.19471719
  PAW double counting   =    102505.01266659  -110619.68488495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21553.21608969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -937.01160528 eV

  energy without entropy =     -937.01160528  energy(sigma->0) =     -937.01160528


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4948: real time      0.4962
    SETDIJ:  cpu time      1.8631: real time      1.8677
    TRIAL :  cpu time      2.0211: real time      2.0271
    CORREC:  cpu time      3.4292: real time      3.4380
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.9627: real time      7.9839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2436221E+01  (-0.4378775E+01)
 number of electron     770.9999829 magnetization       1.0000000
 augmentation part      185.6593455 magnetization      -0.0052064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65114.43611947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4509.48148320
  PAW double counting   =    101605.10050385  -109708.21450470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21507.51977246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -939.44782673 eV

  energy without entropy =     -939.44782673  energy(sigma->0) =     -939.44782673


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      1.8661: real time      1.8707
    TRIAL :  cpu time      2.0270: real time      2.0326
    CORREC:  cpu time      3.2350: real time      3.2436
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7332: real time      7.7542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4409074E+01  (-0.5584203E+01)
 number of electron     770.9999829 magnetization       0.9999948
 augmentation part      184.4390414 magnetization      -0.2032883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65166.42281324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4513.21440264
  PAW double counting   =     99781.57286961  -107830.69002068
  entropy T*S    EENTRO =        -0.00000088
  eigenvalues    EBANDS =    -21517.67192227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -943.85690109 eV

  energy without entropy =     -943.85690020  energy(sigma->0) =     -943.85690064


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      2.0181: real time      2.0233
    SETDIJ:  cpu time      1.8723: real time      1.8783
    TRIAL :  cpu time      1.9177: real time      1.9229
    CORREC:  cpu time      3.3681: real time      3.3772
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      9.3328: real time      9.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596576E+01  (-0.4617254E+01)
 number of electron     770.9999830 magnetization       0.9945318
 augmentation part      183.3567384 magnetization      -0.3610520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65185.69979773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4516.32894218
  PAW double counting   =     97665.97121791  -105638.43936835
  entropy T*S    EENTRO =        -0.00059501
  eigenvalues    EBANDS =    -21583.75505258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -949.45347659 eV

  energy without entropy =     -949.45288158  energy(sigma->0) =     -949.45317908


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4800
    SETDIJ:  cpu time      1.8678: real time      1.8725
    TRIAL :  cpu time      2.0749: real time      2.0807
    CORREC:  cpu time      3.2917: real time      3.3002
    CHARGE:  cpu time      0.1685: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.8826: real time      7.9038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4626575E+01  (-0.5274847E+01)
 number of electron     770.9999831 magnetization       0.9089468
 augmentation part      182.1522875 magnetization      -0.5238709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65196.26611317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4518.69665302
  PAW double counting   =     96117.39429137  -104048.79224212
  entropy T*S    EENTRO =        -0.00676547
  eigenvalues    EBANDS =    -21621.25262894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -954.08005199 eV

  energy without entropy =     -954.07328651  energy(sigma->0) =     -954.07666925


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4695
    SETDIJ:  cpu time      1.8631: real time      1.8678
    TRIAL :  cpu time      1.9852: real time      1.9907
    CORREC:  cpu time      3.2799: real time      3.2885
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.7529: real time      7.7737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5243729E+01  (-0.4965974E+01)
 number of electron     770.9999833 magnetization       0.8739474
 augmentation part      180.7311314 magnetization      -0.6327491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65227.20825238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4521.69111166
  PAW double counting   =     94549.60656168  -102477.55624718
  entropy T*S    EENTRO =        -0.00875330
  eigenvalues    EBANDS =    -21601.99077179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -959.32378062 eV

  energy without entropy =     -959.31502732  energy(sigma->0) =     -959.31940397


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4593
    SETDIJ:  cpu time      1.8506: real time      1.8552
    TRIAL :  cpu time      2.0008: real time      2.0065
    CORREC:  cpu time      3.2819: real time      3.2907
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.7549: real time      7.7757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4991375E+01  (-0.5327640E+01)
 number of electron     770.9999836 magnetization       0.9837131
 augmentation part      178.6636878 magnetization      -0.6836094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65234.20463432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4523.21160053
  PAW double counting   =     93131.38834286  -101060.39252655
  entropy T*S    EENTRO =        -0.00157436
  eigenvalues    EBANDS =    -21600.44976741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -964.31515534 eV

  energy without entropy =     -964.31358098  energy(sigma->0) =     -964.31436816


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5045: real time      0.5058
    SETDIJ:  cpu time      1.8592: real time      1.8638
    TRIAL :  cpu time      2.0053: real time      2.0110
    CORREC:  cpu time      3.3407: real time      3.3495
    CHARGE:  cpu time      0.1643: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.8754: real time      7.8963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5396410E+01  (-0.5582038E+01)
 number of electron     770.9999839 magnetization       0.9999839
 augmentation part      175.9508919 magnetization      -0.6861303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65189.54450503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4522.30646573
  PAW double counting   =     91616.27612849   -99521.74442724
  entropy T*S    EENTRO =        -0.00000261
  eigenvalues    EBANDS =    -21673.14423563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -969.71156518 eV

  energy without entropy =     -969.71156257  energy(sigma->0) =     -969.71156388


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5080: real time      0.5093
    SETDIJ:  cpu time      1.8701: real time      1.8748
    TRIAL :  cpu time      1.9849: real time      1.9907
    CORREC:  cpu time      3.3134: real time      3.3220
    CHARGE:  cpu time      0.1591: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.8367: real time      7.8577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5520804E+01  (-0.4344152E+01)
 number of electron     770.9999842 magnetization       1.0000002
 augmentation part      173.4886504 magnetization      -0.6475197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65132.82652317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4520.56094901
  PAW double counting   =     90043.72011857   -97896.97191639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.85557712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -975.23236885 eV

  energy without entropy =     -975.23236885  energy(sigma->0) =     -975.23236885


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5399: real time      0.5414
    SETDIJ:  cpu time      1.9265: real time      1.9312
    TRIAL :  cpu time      1.9367: real time      1.9420
    CORREC:  cpu time      3.2815: real time      3.2899
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.8378: real time      7.8587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4189289E+01  (-0.3857505E+01)
 number of electron     770.9999844 magnetization       1.0000002
 augmentation part      171.0762927 magnetization      -0.5842271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65118.87223892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4520.39552102
  PAW double counting   =     88859.26149628   -96656.88982296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.45719661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -979.42165833 eV

  energy without entropy =     -979.42165833  energy(sigma->0) =     -979.42165833


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4496
    SETDIJ:  cpu time      1.8621: real time      1.8667
    TRIAL :  cpu time      1.9721: real time      1.9777
    CORREC:  cpu time      3.2859: real time      3.2943
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7216: real time      7.7422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3750034E+01  (-0.3457677E+01)
 number of electron     770.9999846 magnetization       1.0000001
 augmentation part      169.0508179 magnetization      -0.5161609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65124.05468078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4521.29298763
  PAW double counting   =     87888.30691522   -95620.88525939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21923.97223800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -983.17169246 eV

  energy without entropy =     -983.17169246  energy(sigma->0) =     -983.17169246


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4514
    SETDIJ:  cpu time      1.8680: real time      1.8725
    TRIAL :  cpu time      1.9645: real time      1.9701
    CORREC:  cpu time      3.3750: real time      3.3836
    CHARGE:  cpu time      0.1900: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time      7.8488: real time      7.8695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3458587E+01  (-0.2752032E+01)
 number of electron     770.9999848 magnetization       1.0000001
 augmentation part      167.9649971 magnetization      -0.4608954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65143.69164452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4523.19604476
  PAW double counting   =     87132.32747596   -94801.14116919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21973.46156934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -986.63027948 eV

  energy without entropy =     -986.63027948  energy(sigma->0) =     -986.63027948


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4743
    SETDIJ:  cpu time      1.8856: real time      1.8902
    TRIAL :  cpu time      1.8783: real time      1.8838
    CORREC:  cpu time      3.3397: real time      3.3484
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.7304: real time      7.7513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2802577E+01  (-0.2496104E+01)
 number of electron     770.9999848 magnetization       1.0000001
 augmentation part      167.4877789 magnetization      -0.4125421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65199.78790609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4526.85738385
  PAW double counting   =     86608.66879887   -94244.53901248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21956.77270384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -989.43285683 eV

  energy without entropy =     -989.43285683  energy(sigma->0) =     -989.43285683


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4611
    SETDIJ:  cpu time      1.8690: real time      1.8737
    TRIAL :  cpu time      1.8847: real time      1.8900
    CORREC:  cpu time      3.2668: real time      3.2755
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6343: real time      7.6551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532200E+01  (-0.2195379E+01)
 number of electron     770.9999848 magnetization       1.0000001
 augmentation part      167.2776042 magnetization      -0.3730142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65290.91504905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.18154127
  PAW double counting   =     86159.30717298   -93785.42219397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.25711093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -991.96505683 eV

  energy without entropy =     -991.96505683  energy(sigma->0) =     -991.96505683


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4544
    SETDIJ:  cpu time      1.8748: real time      1.8794
    TRIAL :  cpu time      1.9990: real time      2.0046
    CORREC:  cpu time      3.3544: real time      3.3632
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.8362: real time      7.8603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219681E+01  (-0.1663887E+01)
 number of electron     770.9999848 magnetization       1.0000001
 augmentation part      167.0656303 magnetization      -0.3314114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65380.96642579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45209101
  PAW double counting   =     85754.00643644   -93375.13874008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21805.67868222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -994.18473777 eV

  energy without entropy =     -994.18473777  energy(sigma->0) =     -994.18473777


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4515
    SETDIJ:  cpu time      1.8630: real time      1.8677
    TRIAL :  cpu time      2.0388: real time      2.0446
    CORREC:  cpu time      3.4179: real time      3.4268
    CHARGE:  cpu time      0.1864: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time      7.9573: real time      7.9787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1677776E+01  (-0.1285731E+01)
 number of electron     770.9999848 magnetization       1.0000001
 augmentation part      166.7475458 magnetization      -0.2702818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65437.15462268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81905847
  PAW double counting   =     85452.48461595   -93062.13488761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21766.01726059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86251360 eV

  energy without entropy =     -995.86251360  energy(sigma->0) =     -995.86251360


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5341: real time      0.5355
    SETDIJ:  cpu time      1.8527: real time      1.8573
    TRIAL :  cpu time      1.9804: real time      1.9863
    CORREC:  cpu time      3.4535: real time      3.4625
    CHARGE:  cpu time      0.1534: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.9754: real time      7.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300138E+01  (-0.1345304E+01)
 number of electron     770.9999849 magnetization       1.0000000
 augmentation part      166.2489832 magnetization      -0.1798032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65466.62463208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.38594812
  PAW double counting   =     85254.91110509   -92846.98407677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.99157913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -997.16265190 eV

  energy without entropy =     -997.16265190  energy(sigma->0) =     -997.16265190


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4564
    SETDIJ:  cpu time      1.8632: real time      1.8679
    TRIAL :  cpu time      1.9451: real time      1.9506
    CORREC:  cpu time      3.2737: real time      3.2822
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.6924: real time      7.7130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365976E+01  (-0.1254353E+01)
 number of electron     770.9999849 magnetization       1.0000000
 augmentation part      165.6603962 magnetization      -0.0919050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65484.49236651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86003467
  PAW double counting   =     85127.29332130   -92695.58823662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21764.74196345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -998.52862775 eV

  energy without entropy =     -998.52862775  energy(sigma->0) =     -998.52862775


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4560
    SETDIJ:  cpu time      1.8559: real time      1.8605
    TRIAL :  cpu time      2.0312: real time      2.0372
    CORREC:  cpu time      3.2803: real time      3.2890
    CHARGE:  cpu time      0.1650: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.7856: real time      7.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276441E+01  (-0.1064069E+01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      165.1259738 magnetization      -0.0305393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65477.53563844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.89437452
  PAW double counting   =     85075.27168283   -92616.25385154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.32221856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -999.80506833 eV

  energy without entropy =     -999.80506833  energy(sigma->0) =     -999.80506833


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4670
    SETDIJ:  cpu time      1.8566: real time      1.8613
    TRIAL :  cpu time      2.1454: real time      2.1515
    CORREC:  cpu time      3.3394: real time      3.3481
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.9689: real time      7.9906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085432E+01  (-0.1043886E+01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.7394551 magnetization       0.0083296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65444.90421523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.70471721
  PAW double counting   =     85065.78903564   -92581.05204717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.56857344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.89050014 eV

  energy without entropy =    -1000.89050014  energy(sigma->0) =    -1000.89050014


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4525
    SETDIJ:  cpu time      1.8569: real time      1.8615
    TRIAL :  cpu time      1.9667: real time      1.9722
    CORREC:  cpu time      3.3120: real time      3.3206
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.7433: real time      7.7640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060830E+01  (-0.9173255E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.5897308 magnetization       0.0184443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65409.58637057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.30364555
  PAW double counting   =     85074.33899496   -92572.84906281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21907.29912033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.95133035 eV

  energy without entropy =    -1001.95133035  energy(sigma->0) =    -1001.95133035


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.9080: real time      1.9127
    TRIAL :  cpu time      1.9333: real time      1.9387
    CORREC:  cpu time      3.2937: real time      3.3024
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.7458: real time      7.7664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9238081E+00  (-0.8210261E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.5204594 magnetization       0.0039874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65394.81442377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4535.99070930
  PAW double counting   =     85073.71368960   -92568.70614499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21925.19955143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87513843 eV

  energy without entropy =    -1002.87513843  energy(sigma->0) =    -1002.87513843


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4574
    SETDIJ:  cpu time      1.8661: real time      1.8708
    TRIAL :  cpu time      1.9836: real time      1.9894
    CORREC:  cpu time      3.3304: real time      3.3391
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.7974: real time      7.8184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8250379E+00  (-0.8284765E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.4150637 magnetization      -0.0254910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65390.66555857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4535.61285599
  PAW double counting   =     85020.02382514   -92512.19125498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21932.62062681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.70017637 eV

  energy without entropy =    -1003.70017637  energy(sigma->0) =    -1003.70017637


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4565
    SETDIJ:  cpu time      1.8547: real time      1.8593
    TRIAL :  cpu time      2.0060: real time      2.0118
    CORREC:  cpu time      3.3605: real time      3.3694
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.8298: real time      7.8511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8345301E+00  (-0.6059818E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.3955610 magnetization      -0.0270362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65395.88173876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.24975910
  PAW double counting   =     84894.90398440   -92377.16217523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21938.78511885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.53470649 eV

  energy without entropy =    -1004.53470649  energy(sigma->0) =    -1004.53470649


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4523
    SETDIJ:  cpu time      1.9295: real time      1.9343
    TRIAL :  cpu time      2.0419: real time      2.0476
    CORREC:  cpu time      3.2463: real time      3.2545
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.8223: real time      7.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6070555E+00  (-0.5334066E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.3397204 magnetization      -0.0311852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65416.96623970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.58806580
  PAW double counting   =     84842.56439531   -92321.53705843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21922.93150780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.14176196 eV

  energy without entropy =    -1005.14176196  energy(sigma->0) =    -1005.14176196


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4482
    SETDIJ:  cpu time      1.8559: real time      1.8606
    TRIAL :  cpu time      1.9888: real time      1.9961
    CORREC:  cpu time      3.3162: real time      3.3248
    CHARGE:  cpu time      0.1697: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      7.7789: real time      7.8011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5370335E+00  (-0.6308344E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.2672693 magnetization      -0.0409056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65447.00649091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.67318170
  PAW double counting   =     84741.56758217   -92212.64750829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21903.40614298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.67879545 eV

  energy without entropy =    -1005.67879545  energy(sigma->0) =    -1005.67879545


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5019: real time      0.5033
    SETDIJ:  cpu time      1.8740: real time      1.8787
    TRIAL :  cpu time      1.8809: real time      2.1080
    CORREC:  cpu time      3.3363: real time      3.3451
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.7515: real time      7.9942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6391906E+00  (-0.4410537E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.2939095 magnetization      -0.0509383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65486.48286742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.57485652
  PAW double counting   =     84588.79180921   -92048.26598837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.07637887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.31798607 eV

  energy without entropy =    -1006.31798607  energy(sigma->0) =    -1006.31798607


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4781
    SETDIJ:  cpu time      1.8612: real time      1.8657
    TRIAL :  cpu time      2.1031: real time      2.1090
    CORREC:  cpu time      3.2604: real time      3.2690
    CHARGE:  cpu time      0.1519: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.8549: real time      7.8758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4431476E+00  (-0.2890636E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.3610604 magnetization      -0.0621837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65516.77119974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57959402
  PAW double counting   =     84502.32905322   -91960.17278209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.86638194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.76113366 eV

  energy without entropy =    -1006.76113366  energy(sigma->0) =    -1006.76113366


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.8656: real time      1.8702
    TRIAL :  cpu time      1.9529: real time      1.9582
    CORREC:  cpu time      3.2700: real time      3.2787
    CHARGE:  cpu time      0.1694: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.7172: real time      7.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2892523E+00  (-0.2873563E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.4261714 magnetization      -0.0764381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.33547304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23062684
  PAW double counting   =     84473.33139391   -91934.72033325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.69718331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.05038599 eV

  energy without entropy =    -1007.05038599  energy(sigma->0) =    -1007.05038599


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8908: real time      1.8954
    TRIAL :  cpu time      1.9834: real time      1.9892
    CORREC:  cpu time      3.2524: real time      3.2609
    CHARGE:  cpu time      0.1866: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      7.7774: real time      7.7982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2857081E+00  (-0.2735837E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.4922514 magnetization      -0.0883677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65514.91676487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53960546
  PAW double counting   =     84476.86796317   -91942.55494066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.41254003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.33609408 eV

  energy without entropy =    -1007.33609408  energy(sigma->0) =    -1007.33609408


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4799
    SETDIJ:  cpu time      1.8641: real time      1.8687
    TRIAL :  cpu time      2.0101: real time      2.0158
    CORREC:  cpu time      3.3171: real time      3.3259
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.8321: real time      7.8543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2704942E+00  (-0.1774139E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.5261283 magnetization      -0.0893274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65494.98068145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26826636
  PAW double counting   =     84511.08550323   -91982.12228520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.99797408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.60658829 eV

  energy without entropy =    -1007.60658829  energy(sigma->0) =    -1007.60658829


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5250: real time      0.5263
    SETDIJ:  cpu time      1.8624: real time      1.8670
    TRIAL :  cpu time      1.9843: real time      1.9903
    CORREC:  cpu time      3.3094: real time      3.3180
    CHARGE:  cpu time      0.1587: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.8410: real time      7.8621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743792E+00  (-0.1552425E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.5099302 magnetization      -0.0756143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65483.44033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.43397872
  PAW double counting   =     84545.21204423   -92018.54072377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.58651367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.78096751 eV

  energy without entropy =    -1007.78096751  energy(sigma->0) =    -1007.78096751


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.5345: real time      0.5381
    SETDIJ:  cpu time      1.8632: real time      1.8677
    TRIAL :  cpu time      1.9495: real time      1.9554
    CORREC:  cpu time      3.2599: real time      3.2686
    CHARGE:  cpu time      0.1530: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.7614: real time      7.7845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519349E+00  (-0.1562971E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.5175561 magnetization      -0.0470051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65471.51805755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.78369733
  PAW double counting   =     84559.10634125   -92027.98911327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.45635300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.93290238 eV

  energy without entropy =    -1007.93290238  energy(sigma->0) =    -1007.93290238


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4593
    SETDIJ:  cpu time      1.8398: real time      1.8444
    TRIAL :  cpu time      1.9140: real time      1.9197
    CORREC:  cpu time      3.2974: real time      3.3060
    CHARGE:  cpu time      0.1549: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6651: real time      7.6861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526022E+00  (-0.1562974E+00)
 number of electron     770.9999851 magnetization       1.0000000
 augmentation part      164.6041663 magnetization      -0.0101195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65470.58435223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.84632228
  PAW double counting   =     84554.29096615   -92016.68506126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21893.09396236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.08550456 eV

  energy without entropy =    -1008.08550456  energy(sigma->0) =    -1008.08550456


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4631
    SETDIJ:  cpu time      1.8520: real time      1.8566
    TRIAL :  cpu time      2.0203: real time      2.0258
    CORREC:  cpu time      3.3543: real time      3.3634
    CHARGE:  cpu time      0.1809: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      7.8705: real time      7.8915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1530185E+00  (-0.1073827E+00)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6952319 magnetization       0.0147125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65486.01772648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80543995
  PAW double counting   =     84538.20380318   -91996.74081927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.62980334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.23852311 eV

  energy without entropy =    -1008.23852311  energy(sigma->0) =    -1008.23852311


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4930: real time      0.4944
    SETDIJ:  cpu time      1.8744: real time      1.8790
    TRIAL :  cpu time      1.9792: real time      1.9848
    CORREC:  cpu time      3.2869: real time      3.2953
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7871: real time      7.8077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063444E+00  (-0.9680101E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8268233 magnetization       0.0275554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65498.34778824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63618897
  PAW double counting   =     84517.22167791   -91973.42925833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.56627072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.34486756 eV

  energy without entropy =    -1008.34486756  energy(sigma->0) =    -1008.34486756


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4516
    SETDIJ:  cpu time      1.8603: real time      1.8649
    TRIAL :  cpu time      2.0077: real time      2.0134
    CORREC:  cpu time      3.2436: real time      3.2539
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7155: real time      7.7380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9557803E-01  (-0.8828614E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.9662308 magnetization       0.0290384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65512.97451949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48053623
  PAW double counting   =     84503.91845729   -91961.44208294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.56341954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.44044559 eV

  energy without entropy =    -1008.44044559  energy(sigma->0) =    -1008.44044559


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8691: real time      1.8737
    TRIAL :  cpu time      1.9750: real time      1.9808
    CORREC:  cpu time      3.4137: real time      3.4227
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.8658: real time      7.8872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8777991E-01  (-0.5938154E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.9969044 magnetization       0.0231054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.79363771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13912879
  PAW double counting   =     84509.11325708   -91970.93301889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.19453762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.52822550 eV

  energy without entropy =    -1008.52822550  energy(sigma->0) =    -1008.52822550


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8677: real time      1.8723
    TRIAL :  cpu time      1.9594: real time      1.9651
    CORREC:  cpu time      3.4660: real time      3.4749
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.9159: real time      7.9371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5919283E-01  (-0.5258269E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.9746673 magnetization       0.0129080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65526.53600960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95823561
  PAW double counting   =     84518.75558891   -91980.54817140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21841.35764471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.58741833 eV

  energy without entropy =    -1008.58741833  energy(sigma->0) =    -1008.58741833


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5304: real time      0.5343
    SETDIJ:  cpu time      1.8527: real time      1.8572
    TRIAL :  cpu time      1.8918: real time      1.8971
    CORREC:  cpu time      3.5067: real time      3.5157
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.9356: real time      7.9589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5211086E-01  (-0.4604225E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.9166502 magnetization       0.0052478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65520.85409044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42027863
  PAW double counting   =     84539.90892155   -92000.64107341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.61414837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.63952919 eV

  energy without entropy =    -1008.63952919  energy(sigma->0) =    -1008.63952919


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4538
    SETDIJ:  cpu time      1.8609: real time      1.8655
    TRIAL :  cpu time      1.9431: real time      1.9485
    CORREC:  cpu time      3.2590: real time      3.2677
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.6694: real time      7.6902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4555253E-01  (-0.3297098E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8507396 magnetization       0.0058476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65512.94864418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78732539
  PAW double counting   =     84558.49145647   -92016.42796258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.72783967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.68508172 eV

  energy without entropy =    -1008.68508172  energy(sigma->0) =    -1008.68508172


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8612: real time      1.8659
    TRIAL :  cpu time      2.0819: real time      2.0876
    CORREC:  cpu time      3.2486: real time      3.2569
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.8152: real time      7.8363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3249882E-01  (-0.2335345E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8307492 magnetization       0.0117506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65505.38671266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34879214
  PAW double counting   =     84559.72256076   -92013.31106167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.23174197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.71758054 eV

  energy without entropy =    -1008.71758054  energy(sigma->0) =    -1008.71758054


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4749
    SETDIJ:  cpu time      1.8314: real time      1.8359
    TRIAL :  cpu time      2.0979: real time      2.1038
    CORREC:  cpu time      3.3399: real time      3.3486
    CHARGE:  cpu time      0.1623: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.9064: real time      7.9274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2295084E-01  (-0.1792055E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8247714 magnetization       0.0224656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65506.84095961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42660223
  PAW double counting   =     84554.44784841   -92006.25627656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.65832871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.74053138 eV

  energy without entropy =    -1008.74053138  energy(sigma->0) =    -1008.74053138


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4601
    SETDIJ:  cpu time      1.8382: real time      1.8428
    TRIAL :  cpu time      1.9276: real time      1.9330
    CORREC:  cpu time      3.2855: real time      3.2982
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.6644: real time      7.6890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1745685E-01  (-0.1651283E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8412882 magnetization       0.0364965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65509.18779024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65423145
  PAW double counting   =     84540.06655120   -91990.13056046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.30100302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.75798822 eV

  energy without entropy =    -1008.75798822  energy(sigma->0) =    -1008.75798822


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4635
    SETDIJ:  cpu time      1.8335: real time      1.8381
    TRIAL :  cpu time      2.0154: real time      2.0209
    CORREC:  cpu time      3.2639: real time      3.2725
    CHARGE:  cpu time      0.1516: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.7279: real time      7.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1592308E-01  (-0.1338075E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8553138 magnetization       0.0500329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65515.00127249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04147867
  PAW double counting   =     84527.87183162   -91977.82805119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.99848077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.77391130 eV

  energy without entropy =    -1008.77391130  energy(sigma->0) =    -1008.77391130


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4554
    SETDIJ:  cpu time      1.8432: real time      1.8478
    TRIAL :  cpu time      2.0746: real time      2.0805
    CORREC:  cpu time      3.2374: real time      3.2460
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.7734: real time      7.7941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307750E-01  (-0.9895084E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8437221 magnetization       0.0602149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65519.68916668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30142213
  PAW double counting   =     84524.15336708   -91974.73244445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.96074974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.78698880 eV

  energy without entropy =    -1008.78698880  energy(sigma->0) =    -1008.78698880


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4585
    SETDIJ:  cpu time      1.8454: real time      1.8500
    TRIAL :  cpu time      2.2074: real time      2.2136
    CORREC:  cpu time      3.3457: real time      3.3546
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.0093: real time      8.0308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9770308E-02  (-0.8557954E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.8260425 magnetization       0.0659098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65519.48909939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27691838
  PAW double counting   =     84526.41177800   -91976.73497251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.40196645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.79675911 eV

  energy without entropy =    -1008.79675911  energy(sigma->0) =    -1008.79675911


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4588
    SETDIJ:  cpu time      1.8761: real time      1.8808
    TRIAL :  cpu time      2.0325: real time      2.0382
    CORREC:  cpu time      3.3126: real time      3.3213
    CHARGE:  cpu time      0.1540: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.8340: real time      7.8550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8624103E-02  (-0.7427750E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.7846393 magnetization       0.0676551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65520.04187608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24410384
  PAW double counting   =     84534.58217837   -91985.09090695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.63946525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.80538321 eV

  energy without entropy =    -1008.80538321  energy(sigma->0) =    -1008.80538321


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4639
    SETDIJ:  cpu time      1.8543: real time      1.8589
    TRIAL :  cpu time      1.8950: real time      1.9006
    CORREC:  cpu time      3.2767: real time      3.2853
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.6515: real time      7.6722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7556794E-02  (-0.5868749E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.7567007 magnetization       0.0653423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65517.35735298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12947297
  PAW double counting   =     84536.37283284   -91985.08160911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.01686658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.81294000 eV

  energy without entropy =    -1008.81294000  energy(sigma->0) =    -1008.81294000


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4937: real time      0.4950
    SETDIJ:  cpu time      1.8608: real time      1.8654
    TRIAL :  cpu time      1.9454: real time      1.9507
    CORREC:  cpu time      3.3001: real time      3.3088
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.7658: real time      7.7866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6037285E-02  (-0.5194119E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.7230329 magnetization       0.0618597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65518.81996727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24878084
  PAW double counting   =     84535.39117924   -91982.91824920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.86130376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.81897729 eV

  energy without entropy =    -1008.81897729  energy(sigma->0) =    -1008.81897729


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4726
    SETDIJ:  cpu time      1.8688: real time      1.8734
    TRIAL :  cpu time      2.1142: real time      2.1198
    CORREC:  cpu time      3.2801: real time      3.2886
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.8882: real time      7.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444458E-02  (-0.4667019E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6999650 magnetization       0.0580600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65520.01594187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42741867
  PAW double counting   =     84527.71341393   -91973.01751865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.07237668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.82442175 eV

  energy without entropy =    -1008.82442175  energy(sigma->0) =    -1008.82442175


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4642
    SETDIJ:  cpu time      1.9268: real time      1.9315
    TRIAL :  cpu time      1.9627: real time      1.9682
    CORREC:  cpu time      3.3003: real time      3.3088
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.8069: real time      7.8274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4928707E-02  (-0.3775036E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6778106 magnetization       0.0561070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65523.48824458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70080490
  PAW double counting   =     84521.67613094   -91965.49897027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.35965430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.82935045 eV

  energy without entropy =    -1008.82935045  energy(sigma->0) =    -1008.82935045


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4755: real time      0.4767
    SETDIJ:  cpu time      1.8638: real time      1.8684
    TRIAL :  cpu time      1.8888: real time      1.8944
    CORREC:  cpu time      3.3463: real time      3.3550
    CHARGE:  cpu time      0.1847: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      7.7598: real time      7.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3948309E-02  (-0.3828922E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6515735 magnetization       0.0554236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65525.67974264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86298357
  PAW double counting   =     84519.99979024   -91962.72137670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.43553609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.83329876 eV

  energy without entropy =    -1008.83329876  energy(sigma->0) =    -1008.83329876


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5104: real time      0.5117
    SETDIJ:  cpu time      1.8544: real time      1.8590
    TRIAL :  cpu time      1.9377: real time      1.9432
    CORREC:  cpu time      3.3390: real time      3.3476
    CHARGE:  cpu time      0.1743: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.8168: real time      7.8376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4002401E-02  (-0.3592017E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6177417 magnetization       0.0553531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.21274456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93091261
  PAW double counting   =     84524.87268874   -91967.03400578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.53473504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.83730117 eV

  energy without entropy =    -1008.83730117  energy(sigma->0) =    -1008.83730117


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5239
    SETDIJ:  cpu time      1.8564: real time      1.8610
    TRIAL :  cpu time      2.1918: real time      2.1980
    CORREC:  cpu time      3.3167: real time      3.3256
    CHARGE:  cpu time      0.1581: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      8.0467: real time      8.0685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3735851E-02  (-0.1681417E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6153945 magnetization       0.0549908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.19280060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90206089
  PAW double counting   =     84531.79056529   -91973.36137835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.12006710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84103702 eV

  energy without entropy =    -1008.84103702  energy(sigma->0) =    -1008.84103702


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.5270: real time      0.5285
    SETDIJ:  cpu time      1.8799: real time      1.8845
    TRIAL :  cpu time      2.0017: real time      2.0073
    CORREC:  cpu time      3.2528: real time      3.2613
    CHARGE:  cpu time      0.1529: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.8154: real time      7.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1686426E-02  (-0.1003910E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.6030092 magnetization       0.0546717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.46433824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92202655
  PAW double counting   =     84530.87574224   -91972.49361311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.82312375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84272344 eV

  energy without entropy =    -1008.84272344  energy(sigma->0) =    -1008.84272344


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8666: real time      1.8712
    TRIAL :  cpu time      1.9470: real time      1.9539
    CORREC:  cpu time      3.3357: real time      3.3459
    CHARGE:  cpu time      0.1534: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.7607: real time      7.7841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032951E-02  (-0.1264729E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5963180 magnetization       0.0535343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65526.10298299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88482301
  PAW double counting   =     84527.55456421   -91968.51408425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.80665923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84375639 eV

  energy without entropy =    -1008.84375639  energy(sigma->0) =    -1008.84375639


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4676
    SETDIJ:  cpu time      1.8751: real time      1.8797
    TRIAL :  cpu time      1.9767: real time      1.9822
    CORREC:  cpu time      3.3750: real time      3.3839
    CHARGE:  cpu time      0.2002: real time      0.2008
    --------------------------------------------
      LOOP:  cpu time      7.8945: real time      7.9157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303784E-02  (-0.1511990E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5780807 magnetization       0.0524334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65526.97416154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93269226
  PAW double counting   =     84526.23963835   -91967.35828057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.82553153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84506018 eV

  energy without entropy =    -1008.84506018  energy(sigma->0) =    -1008.84506018


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4935: real time      0.4948
    SETDIJ:  cpu time      1.8759: real time      1.8805
    TRIAL :  cpu time      1.9400: real time      1.9455
    CORREC:  cpu time      3.3197: real time      3.3286
    CHARGE:  cpu time      0.1541: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.7844: real time      7.8054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591684E-02  (-0.1267155E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5661652 magnetization       0.0506857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65526.24138720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91358580
  PAW double counting   =     84523.68624916   -91964.21968615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.12599633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84665186 eV

  energy without entropy =    -1008.84665186  energy(sigma->0) =    -1008.84665186


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8841: real time      1.8888
    TRIAL :  cpu time      1.9516: real time      1.9571
    CORREC:  cpu time      3.3309: real time      3.3395
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.7829: real time      7.8036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388071E-02  (-0.1445518E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5490810 magnetization       0.0479067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65526.95155006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92841349
  PAW double counting   =     84525.38743801   -91965.83261294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.52031129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84803993 eV

  energy without entropy =    -1008.84803993  energy(sigma->0) =    -1008.84803993


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4661
    SETDIJ:  cpu time      1.8736: real time      1.8782
    TRIAL :  cpu time      1.9636: real time      1.9692
    CORREC:  cpu time      3.4053: real time      3.4143
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.8605: real time      7.8818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649225E-02  (-0.1156596E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5356231 magnetization       0.0449175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65527.64417616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93350196
  PAW double counting   =     84529.05209356   -91969.14911566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.18257571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84968916 eV

  energy without entropy =    -1008.84968916  energy(sigma->0) =    -1008.84968916


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4639
    SETDIJ:  cpu time      1.8544: real time      1.8590
    TRIAL :  cpu time      1.9665: real time      1.9720
    CORREC:  cpu time      3.4360: real time      3.4450
    CHARGE:  cpu time      0.1844: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      7.9053: real time      7.9263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235831E-02  (-0.7406349E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5180035 magnetization       0.0428028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65528.80193199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97070990
  PAW double counting   =     84532.43620483   -91972.31884475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.27764583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85092499 eV

  energy without entropy =    -1008.85092499  energy(sigma->0) =    -1008.85092499


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.5209: real time      0.5223
    SETDIJ:  cpu time      1.8570: real time      1.8615
    TRIAL :  cpu time      2.0014: real time      2.0070
    CORREC:  cpu time      3.4692: real time      3.4783
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.0021: real time      8.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7590423E-03  (-0.2938404E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5194078 magnetization       0.0424346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65528.36158583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96391643
  PAW double counting   =     84532.51300227   -91971.58872785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.51887191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85168403 eV

  energy without entropy =    -1008.85168403  energy(sigma->0) =    -1008.85168403


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8803: real time      1.8850
    TRIAL :  cpu time      2.0693: real time      2.0751
    CORREC:  cpu time      3.2373: real time      3.2458
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.7924: real time      7.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2728777E-03  (-0.3582823E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5117307 magnetization       0.0420492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.11247716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99765988
  PAW double counting   =     84532.92926205   -91972.21420778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.59277675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85195691 eV

  energy without entropy =    -1008.85195691  energy(sigma->0) =    -1008.85195691


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4597
    SETDIJ:  cpu time      1.8919: real time      1.8967
    TRIAL :  cpu time      2.1115: real time      2.1184
    CORREC:  cpu time      3.3090: real time      3.3180
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.9286: real time      7.9513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720214E-03  (-0.3700267E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5025857 magnetization       0.0413775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65528.69743582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99818848
  PAW double counting   =     84531.40904232   -91970.26612007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.43658669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85232893 eV

  energy without entropy =    -1008.85232893  energy(sigma->0) =    -1008.85232893


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4759
    SETDIJ:  cpu time      1.8769: real time      1.8815
    TRIAL :  cpu time      2.1433: real time      2.1493
    CORREC:  cpu time      3.3615: real time      3.3705
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      8.0087: real time      8.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3822818E-03  (-0.1560680E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5049001 magnetization       0.0409449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65528.22580448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99684256
  PAW double counting   =     84530.08959481   -91968.45897437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.39495259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85271121 eV

  energy without entropy =    -1008.85271121  energy(sigma->0) =    -1008.85271121


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4598
    SETDIJ:  cpu time      1.8949: real time      1.8996
    TRIAL :  cpu time      1.9454: real time      1.9510
    CORREC:  cpu time      3.3033: real time      3.3121
    CHARGE:  cpu time      0.1557: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.7589: real time      7.7799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475879E-03  (-0.3458969E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.5004182 magnetization       0.0398953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65528.93852942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02265141
  PAW double counting   =     84531.17203436   -91969.79955175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.45004626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85285880 eV

  energy without entropy =    -1008.85285880  energy(sigma->0) =    -1008.85285880


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4596
    SETDIJ:  cpu time      1.8599: real time      1.8645
    TRIAL :  cpu time      2.0324: real time      2.0380
    CORREC:  cpu time      3.2416: real time      3.2510
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.7462: real time      7.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4095098E-03  (-0.4201841E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4911834 magnetization       0.0389960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.13968493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02966522
  PAW double counting   =     84532.59441069   -91971.12545856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.35278360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85326831 eV

  energy without entropy =    -1008.85326831  energy(sigma->0) =    -1008.85326831


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      1.8573: real time      1.8620
    TRIAL :  cpu time      1.9825: real time      1.9889
    CORREC:  cpu time      3.3602: real time      3.3690
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.8157: real time      7.8374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4602955E-03  (-0.1711937E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4921955 magnetization       0.0388176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.08841612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.03399222
  PAW double counting   =     84533.35371732   -91971.52123632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.77236856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85372861 eV

  energy without entropy =    -1008.85372861  energy(sigma->0) =    -1008.85372861


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4737
    SETDIJ:  cpu time      1.8807: real time      1.8853
    TRIAL :  cpu time      2.0267: real time      2.0326
    CORREC:  cpu time      3.3698: real time      3.3786
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.9033: real time      7.9245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556691E-03  (-0.1534632E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4866726 magnetization       0.0388610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.71912942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06075939
  PAW double counting   =     84533.81607931   -91972.15419085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.99798557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85388427 eV

  energy without entropy =    -1008.85388427  energy(sigma->0) =    -1008.85388427


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      1.8648: real time      1.8694
    TRIAL :  cpu time      2.0008: real time      2.0062
    CORREC:  cpu time      3.2998: real time      3.3083
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7782: real time      7.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577869E-03  (-0.1056858E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4834019 magnetization       0.0387787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.67560169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06847500
  PAW double counting   =     84533.13921716   -91971.23604900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.29066639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85404206 eV

  energy without entropy =    -1008.85404206  energy(sigma->0) =    -1008.85404206


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8631: real time      1.8677
    TRIAL :  cpu time      1.9748: real time      1.9805
    CORREC:  cpu time      3.3264: real time      3.3354
    CHARGE:  cpu time      0.1608: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.7805: real time      7.8019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005430E-03  (-0.2252461E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4771947 magnetization       0.0382010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.43874938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06229594
  PAW double counting   =     84532.79991961   -91970.72952870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.68866293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85414260 eV

  energy without entropy =    -1008.85414260  energy(sigma->0) =    -1008.85414260


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.5445: real time      0.5459
    SETDIJ:  cpu time      1.8557: real time      1.8602
    TRIAL :  cpu time      1.9830: real time      1.9884
    CORREC:  cpu time      3.3323: real time      3.3409
    CHARGE:  cpu time      0.1921: real time      0.1926
    --------------------------------------------
      LOOP:  cpu time      7.9086: real time      7.9294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2732534E-03  (-0.1203117E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4750614 magnetization       0.0381792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.75934506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08223894
  PAW double counting   =     84532.95968157   -91970.75950037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.51807380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85441586 eV

  energy without entropy =    -1008.85441586  energy(sigma->0) =    -1008.85441586


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4993: real time      0.5007
    SETDIJ:  cpu time      1.8666: real time      1.8712
    TRIAL :  cpu time      2.0158: real time      2.0215
    CORREC:  cpu time      3.3178: real time      3.3266
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.8596: real time      7.8811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125953E-03  (-0.1324484E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4715566 magnetization       0.0378831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.69401839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08089850
  PAW double counting   =     84532.89460789   -91970.60272159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.67387772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85452845 eV

  energy without entropy =    -1008.85452845  energy(sigma->0) =    -1008.85452845


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.5117: real time      0.5131
    SETDIJ:  cpu time      1.8513: real time      1.8558
    TRIAL :  cpu time      1.9735: real time      1.9791
    CORREC:  cpu time      3.3746: real time      3.3832
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.8706: real time      7.8911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337650E-03  (-0.1111733E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4698382 magnetization       0.0376410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.89927604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09160978
  PAW double counting   =     84533.13319029   -91970.76515181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.55561730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85466222 eV

  energy without entropy =    -1008.85466222  energy(sigma->0) =    -1008.85466222


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4717
    SETDIJ:  cpu time      1.8351: real time      1.8397
    TRIAL :  cpu time      2.0123: real time      2.0179
    CORREC:  cpu time      3.3404: real time      3.3545
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      7.8256: real time      7.8547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038069E-03  (-0.1264356E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4661894 magnetization       0.0370266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65529.90775934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09353079
  PAW double counting   =     84533.13398337   -91970.70784502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.60725868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85476602 eV

  energy without entropy =    -1008.85476602  energy(sigma->0) =    -1008.85476602


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.9521: real time      1.9569
    TRIAL :  cpu time      1.9687: real time      1.9744
    CORREC:  cpu time      3.3010: real time      3.3096
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      7.8598: real time      7.8811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256594E-03  (-0.1054518E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4645607 magnetization       0.0368260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.02967731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10163179
  PAW double counting   =     84533.25004770   -91970.72647293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.59100379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85489168 eV

  energy without entropy =    -1008.85489168  energy(sigma->0) =    -1008.85489168


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4863: real time      0.4875
    SETDIJ:  cpu time      1.8286: real time      1.8331
    TRIAL :  cpu time      1.9515: real time      1.9571
    CORREC:  cpu time      3.2730: real time      3.2814
    CHARGE:  cpu time      0.1610: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.7015: real time      7.7220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9879595E-04  (-0.1069346E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4613675 magnetization       0.0364037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.05696118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10387341
  PAW double counting   =     84533.27463094   -91970.70076269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.61635383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85499048 eV

  energy without entropy =    -1008.85499048  energy(sigma->0) =    -1008.85499048


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.5142: real time      0.5156
    SETDIJ:  cpu time      1.8552: real time      1.8597
    TRIAL :  cpu time      1.9066: real time      1.9122
    CORREC:  cpu time      3.2431: real time      3.2517
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6726: real time      7.6933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010938E-03  (-0.2953424E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4512963 magnetization       0.0351101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.15619751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11033318
  PAW double counting   =     84533.36530675   -91970.70421369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.61090316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85509157 eV

  energy without entropy =    -1008.85509157  energy(sigma->0) =    -1008.85509157


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4573
    SETDIJ:  cpu time      1.8392: real time      1.8438
    TRIAL :  cpu time      1.9093: real time      1.9146
    CORREC:  cpu time      3.3045: real time      3.3147
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6624: real time      7.6840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3593048E-03  (-0.9796372E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4500713 magnetization       0.0349987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.44441305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13007145
  PAW double counting   =     84533.62935910   -91970.68760884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.62344239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85545088 eV

  energy without entropy =    -1008.85545088  energy(sigma->0) =    -1008.85545088


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4534
    SETDIJ:  cpu time      1.8372: real time      1.8418
    TRIAL :  cpu time      1.9770: real time      1.9827
    CORREC:  cpu time      3.3031: real time      3.3117
    CHARGE:  cpu time      0.1925: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time      7.7628: real time      7.7840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9112027E-04  (-0.7694721E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4475846 magnetization       0.0347727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.43614693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13076461
  PAW double counting   =     84533.61556758   -91970.63036050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.67594962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85554200 eV

  energy without entropy =    -1008.85554200  energy(sigma->0) =    -1008.85554200


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4994
    SETDIJ:  cpu time      1.8465: real time      1.8511
    TRIAL :  cpu time      1.8979: real time      1.9033
    CORREC:  cpu time      3.2570: real time      3.2655
    CHARGE:  cpu time      0.1522: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6528: real time      7.6733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7495642E-04  (-0.1425395E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4423556 magnetization       0.0343614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.51507146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13596640
  PAW double counting   =     84533.68830363   -91970.63828753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.66711085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85561696 eV

  energy without entropy =    -1008.85561696  energy(sigma->0) =    -1008.85561696


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4574
    SETDIJ:  cpu time      1.8555: real time      1.8602
    TRIAL :  cpu time      1.8997: real time      1.9050
    CORREC:  cpu time      3.2068: real time      3.2152
    CHARGE:  cpu time      0.1545: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.5738: real time      7.5939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434925E-03  (-0.6722238E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4412553 magnetization       0.0343223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.65795509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14580891
  PAW double counting   =     84533.81747230   -91970.62541976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.67624965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85576045 eV

  energy without entropy =    -1008.85576045  energy(sigma->0) =    -1008.85576045


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4610
    SETDIJ:  cpu time      1.8805: real time      1.8852
    TRIAL :  cpu time      1.9255: real time      1.9324
    CORREC:  cpu time      3.3461: real time      3.3552
    CHARGE:  cpu time      0.1526: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.7656: real time      7.7880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6072345E-04  (-0.6160992E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4393009 magnetization       0.0342197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.65485394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14641728
  PAW double counting   =     84533.80944412   -91970.57899885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.71841264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85582117 eV

  energy without entropy =    -1008.85582117  energy(sigma->0) =    -1008.85582117


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4528
    SETDIJ:  cpu time      1.8408: real time      1.8453
    TRIAL :  cpu time      1.9526: real time      1.9583
    CORREC:  cpu time      3.3549: real time      3.3635
    CHARGE:  cpu time      0.1820: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      7.7828: real time      7.8038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5341007E-04  (-0.8703113E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4356572 magnetization       0.0340026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.71494393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15021689
  PAW double counting   =     84533.86301108   -91970.58129997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.71344151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85587458 eV

  energy without entropy =    -1008.85587458  energy(sigma->0) =    -1008.85587458


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.5428: real time      0.5443
    SETDIJ:  cpu time      1.8569: real time      1.8615
    TRIAL :  cpu time      1.8876: real time      1.8930
    CORREC:  cpu time      3.4623: real time      3.4713
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.9032: real time      7.9242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8450562E-04  (-0.5021453E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4345901 magnetization       0.0339265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.83291989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15766546
  PAW double counting   =     84533.96354697   -91970.58831329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.69652120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85595909 eV

  energy without entropy =    -1008.85595909  energy(sigma->0) =    -1008.85595909


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4523
    SETDIJ:  cpu time      1.8350: real time      1.8395
    TRIAL :  cpu time      1.8813: real time      1.8866
    CORREC:  cpu time      3.2000: real time      3.2085
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5209: real time      7.5412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4438148E-04  (-0.5404704E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4326166 magnetization       0.0337926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.81979041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15797317
  PAW double counting   =     84533.94103948   -91970.52725700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.74855156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85600347 eV

  energy without entropy =    -1008.85600347  energy(sigma->0) =    -1008.85600347


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4540
    SETDIJ:  cpu time      1.8419: real time      1.8464
    TRIAL :  cpu time      1.9886: real time      1.9944
    CORREC:  cpu time      3.2888: real time      3.2976
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7253: real time      7.7461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4720413E-04  (-0.3021467E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4319195 magnetization       0.0337661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.87367694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16168808
  PAW double counting   =     84533.98441625   -91970.52013357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.74892735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85605067 eV

  energy without entropy =    -1008.85605067  energy(sigma->0) =    -1008.85605067


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4559
    SETDIJ:  cpu time      1.8442: real time      1.8488
    TRIAL :  cpu time      1.9725: real time      1.9780
    CORREC:  cpu time      3.2448: real time      3.2533
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6750: real time      7.6957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431913E-04  (-0.5483651E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4294925 magnetization       0.0336908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.90357640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16337260
  PAW double counting   =     84534.01114804   -91970.53198642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.73561568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85607499 eV

  energy without entropy =    -1008.85607499  energy(sigma->0) =    -1008.85607499


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.8738: real time      1.8785
    TRIAL :  cpu time      1.8986: real time      1.9042
    CORREC:  cpu time      3.2263: real time      3.2351
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6262: real time      7.6471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4918504E-04  (-0.3771898E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4284420 magnetization       0.0336499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.96580776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16756874
  PAW double counting   =     84534.05713995   -91970.51511841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.74048956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85612418 eV

  energy without entropy =    -1008.85612418  energy(sigma->0) =    -1008.85612418


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      1.8293: real time      1.8339
    TRIAL :  cpu time      1.8997: real time      1.9050
    CORREC:  cpu time      3.2349: real time      3.2434
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.5740: real time      7.5942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3217599E-04  (-0.4424117E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4262590 magnetization       0.0335499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65530.96587985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16832927
  PAW double counting   =     84534.04604689   -91970.46994339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.77529214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85615635 eV

  energy without entropy =    -1008.85615635  energy(sigma->0) =    -1008.85615635


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4538
    SETDIJ:  cpu time      1.8426: real time      1.8471
    TRIAL :  cpu time      1.9793: real time      1.9849
    CORREC:  cpu time      3.2355: real time      3.2439
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.6673: real time      7.6879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3979691E-04  (-0.3510774E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4252620 magnetization       0.0335094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.02488348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17227958
  PAW double counting   =     84534.08536469   -91970.45430405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.77523575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85619615 eV

  energy without entropy =    -1008.85619615  energy(sigma->0) =    -1008.85619615


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.8532: real time      1.8578
    TRIAL :  cpu time      2.0391: real time      2.0447
    CORREC:  cpu time      3.3313: real time      3.3399
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.8435: real time      7.8641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985196E-04  (-0.4231459E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4230351 magnetization       0.0334101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.04986428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17397881
  PAW double counting   =     84534.10024470   -91970.44377843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.77738965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85622600 eV

  energy without entropy =    -1008.85622600  energy(sigma->0) =    -1008.85622600


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4562
    SETDIJ:  cpu time      1.8757: real time      1.8803
    TRIAL :  cpu time      1.9969: real time      2.0025
    CORREC:  cpu time      3.4580: real time      3.4689
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.9389: real time      7.9620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3647260E-04  (-0.3342470E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4219735 magnetization       0.0333612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.09886988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17749399
  PAW double counting   =     84534.12696934   -91970.41191840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.79052038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85626247 eV

  energy without entropy =    -1008.85626247  energy(sigma->0) =    -1008.85626247


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8558: real time      1.8604
    TRIAL :  cpu time      1.8834: real time      1.8888
    CORREC:  cpu time      3.2060: real time      3.2145
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830471E-04  (-0.3970278E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4198406 magnetization       0.0332658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.12067409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17910680
  PAW double counting   =     84534.13905859   -91970.39559535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.79876960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85629078 eV

  energy without entropy =    -1008.85629078  energy(sigma->0) =    -1008.85629078


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4587
    SETDIJ:  cpu time      1.8298: real time      1.8344
    TRIAL :  cpu time      1.9493: real time      1.9549
    CORREC:  cpu time      3.2282: real time      3.2365
    CHARGE:  cpu time      0.1542: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6200: real time      7.6404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3254494E-04  (-0.2678170E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4190203 magnetization       0.0332409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.16739113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18246650
  PAW double counting   =     84534.16439465   -91970.36454535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.81183084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85632332 eV

  energy without entropy =    -1008.85632332  energy(sigma->0) =    -1008.85632332


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4766
    SETDIJ:  cpu time      1.8835: real time      1.8882
    TRIAL :  cpu time      2.0903: real time      2.0963
    CORREC:  cpu time      3.2476: real time      3.2561
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.8500: real time      7.8714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2149132E-04  (-0.3464462E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4172482 magnetization       0.0331874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.18763021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18385510
  PAW double counting   =     84534.17709403   -91970.35581828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.81442832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85634482 eV

  energy without entropy =    -1008.85634482  energy(sigma->0) =    -1008.85634482


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4550
    SETDIJ:  cpu time      1.8470: real time      1.8515
    TRIAL :  cpu time      1.8982: real time      1.9034
    CORREC:  cpu time      3.2604: real time      3.2691
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6132: real time      7.6332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2602764E-04  (-0.2624713E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4163739 magnetization       0.0331709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.22944332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18678087
  PAW double counting   =     84534.20390980   -91970.33533260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82286845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85637084 eV

  energy without entropy =    -1008.85637084  energy(sigma->0) =    -1008.85637084


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4651: real time      0.4663
    SETDIJ:  cpu time      1.8508: real time      1.8554
    TRIAL :  cpu time      1.9238: real time      1.9294
    CORREC:  cpu time      3.2183: real time      3.2303
    CHARGE:  cpu time      0.1520: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6113: real time      7.6354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2217211E-04  (-0.3144244E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4146144 magnetization       0.0331426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.24881561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18818014
  PAW double counting   =     84534.21752720   -91970.32478384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82908376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85639302 eV

  energy without entropy =    -1008.85639302  energy(sigma->0) =    -1008.85639302


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4827: real time      0.4839
    SETDIJ:  cpu time      1.8397: real time      1.8463
    TRIAL :  cpu time      1.8769: real time      1.8824
    CORREC:  cpu time      3.3103: real time      3.3191
    CHARGE:  cpu time      0.1925: real time      0.1930
    --------------------------------------------
      LOOP:  cpu time      7.7030: real time      7.7259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2457941E-04  (-0.2489772E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4137494 magnetization       0.0331313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.29016178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19108983
  PAW double counting   =     84534.24631026   -91970.30499513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.83924363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85641759 eV

  energy without entropy =    -1008.85641759  energy(sigma->0) =    -1008.85641759


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4958
    SETDIJ:  cpu time      1.8992: real time      1.9039
    TRIAL :  cpu time      1.9876: real time      1.9932
    CORREC:  cpu time      3.3453: real time      3.3542
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.8804: real time      7.9015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2134193E-04  (-0.2906706E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4119952 magnetization       0.0331057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.31273636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19261367
  PAW double counting   =     84534.26161735   -91970.29662133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.84189512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85643894 eV

  energy without entropy =    -1008.85643894  energy(sigma->0) =    -1008.85643894


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4593
    SETDIJ:  cpu time      1.8775: real time      1.8822
    TRIAL :  cpu time      1.8975: real time      1.9029
    CORREC:  cpu time      3.2403: real time      3.2488
    CHARGE:  cpu time      0.1521: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6268: real time      7.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2437300E-04  (-0.2177069E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4112108 magnetization       0.0331057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.35700792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19563924
  PAW double counting   =     84534.29264865   -91970.27909001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.84923612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85646331 eV

  energy without entropy =    -1008.85646331  energy(sigma->0) =    -1008.85646331


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4543
    SETDIJ:  cpu time      1.8639: real time      1.8685
    TRIAL :  cpu time      1.8809: real time      1.8863
    CORREC:  cpu time      3.2840: real time      3.2923
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.6531: real time      7.6737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854579E-04  (-0.2647199E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4096428 magnetization       0.0330863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.37525649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19692826
  PAW double counting   =     84534.30579667   -91970.27018164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.85435151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85648186 eV

  energy without entropy =    -1008.85648186  energy(sigma->0) =    -1008.85648186


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      2.0532: real time      2.0584
    SETDIJ:  cpu time      1.8649: real time      1.8695
    TRIAL :  cpu time      2.0509: real time      2.0567
    CORREC:  cpu time      3.3791: real time      3.3878
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      9.5096: real time      9.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120648E-04  (-0.2059298E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4089171 magnetization       0.0330672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.41285530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19955004
  PAW double counting   =     84534.33152474   -91970.25205829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.86324711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85650306 eV

  energy without entropy =    -1008.85650306  energy(sigma->0) =    -1008.85650306


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4847
    SETDIJ:  cpu time      1.8647: real time      1.8693
    TRIAL :  cpu time      1.8977: real time      1.9033
    CORREC:  cpu time      3.3606: real time      3.3695
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.7621: real time      7.7833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772342E-04  (-0.2348604E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4074612 magnetization       0.0330071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.43128196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20080493
  PAW double counting   =     84534.34218058   -91970.24286596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.86594123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85652079 eV

  energy without entropy =    -1008.85652079  energy(sigma->0) =    -1008.85652079


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4622
    SETDIJ:  cpu time      1.8597: real time      1.8643
    TRIAL :  cpu time      1.8911: real time      1.8965
    CORREC:  cpu time      3.2838: real time      3.2924
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.6504: real time      7.6710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009698E-04  (-0.1835894E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4067516 magnetization       0.0329739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.46735889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20328258
  PAW double counting   =     84534.36398698   -91970.22478227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.87225213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85654088 eV

  energy without entropy =    -1008.85654088  energy(sigma->0) =    -1008.85654088


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4685
    SETDIJ:  cpu time      1.8460: real time      1.8506
    TRIAL :  cpu time      1.9254: real time      1.9309
    CORREC:  cpu time      3.3351: real time      3.3439
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7271: real time      7.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620555E-04  (-0.2030674E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4053914 magnetization       0.0329097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.48390467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20444722
  PAW double counting   =     84534.37472391   -91970.21601050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.87639591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85655709 eV

  energy without entropy =    -1008.85655709  energy(sigma->0) =    -1008.85655709


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4600
    SETDIJ:  cpu time      1.8762: real time      1.8808
    TRIAL :  cpu time      2.0256: real time      2.0315
    CORREC:  cpu time      3.4030: real time      3.4119
    CHARGE:  cpu time      0.1859: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      7.9506: real time      7.9720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816185E-04  (-0.1531402E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4047477 magnetization       0.0328846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.51611521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20669817
  PAW double counting   =     84534.39429703   -91970.19819925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.88383884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85657525 eV

  energy without entropy =    -1008.85657525  energy(sigma->0) =    -1008.85657525


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.5421: real time      0.5436
    SETDIJ:  cpu time      1.8744: real time      1.8791
    TRIAL :  cpu time      1.9019: real time      1.9074
    CORREC:  cpu time      3.2666: real time      3.2752
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.7400: real time      7.7607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335550E-04  (-0.1869502E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4034285 magnetization       0.0328240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.53205250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20779457
  PAW double counting   =     84534.40316194   -91970.18949163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.88658384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85658861 eV

  energy without entropy =    -1008.85658861  energy(sigma->0) =    -1008.85658861


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8642: real time      1.8688
    TRIAL :  cpu time      1.9047: real time      1.9101
    CORREC:  cpu time      3.2342: real time      3.2427
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691034E-04  (-0.1411278E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4027576 magnetization       0.0327980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.56413322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21001072
  PAW double counting   =     84534.42231929   -91970.17240481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.89298035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85660552 eV

  energy without entropy =    -1008.85660552  energy(sigma->0) =    -1008.85660552


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4620
    SETDIJ:  cpu time      1.8626: real time      1.8672
    TRIAL :  cpu time      1.9629: real time      1.9686
    CORREC:  cpu time      3.3264: real time      3.3362
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.7659: real time      7.7905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267920E-04  (-0.1664651E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4014754 magnetization       0.0327420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.58028691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21112920
  PAW double counting   =     84534.43323859   -91970.16478165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.89650029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85661819 eV

  energy without entropy =    -1008.85661819  energy(sigma->0) =    -1008.85661819


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8562: real time      1.8609
    TRIAL :  cpu time      2.1020: real time      2.1080
    CORREC:  cpu time      3.3557: real time      3.3643
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.9342: real time      7.9553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583170E-04  (-0.1248293E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4008101 magnetization       0.0327144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.61132550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21327533
  PAW double counting   =     84534.45323070   -91970.14922241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.90317499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85663403 eV

  energy without entropy =    -1008.85663403  energy(sigma->0) =    -1008.85663403


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4852: real time      0.4865
    SETDIJ:  cpu time      1.8346: real time      1.8391
    TRIAL :  cpu time      1.9173: real time      1.9226
    CORREC:  cpu time      3.2739: real time      3.2826
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6645: real time      7.6852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157811E-04  (-0.1014632E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.4000991 magnetization       0.0326722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.62798448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21441277
  PAW double counting   =     84534.46354887   -91970.14103436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.90617126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85664560 eV

  energy without entropy =    -1008.85664560  energy(sigma->0) =    -1008.85664560


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.8352: real time      1.8397
    TRIAL :  cpu time      1.9362: real time      1.9415
    CORREC:  cpu time      3.2589: real time      3.2676
    EDDIAG:  cpu time      0.5455: real time      0.5473
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      8.1888: real time      8.2108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9959927E-05  (-0.9276596E-05)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3994848 magnetization       0.0326157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.76790958
  Ewald energy   TEWEN  =     -3932.90416833
  -Hartree energ DENC   =    -65531.64541336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21561046
  PAW double counting   =     84534.47507433   -91970.13268397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.90982588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85665556 eV

  energy without entropy =    -1008.85665556  energy(sigma->0) =    -1008.85665556


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


  average scaling for gradient   0.0117


 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 -85.9299       2 -53.8345       3 -54.2712       4 -54.2426       5 -53.8353
       6 -51.6784       7 -52.3725       8 -51.9413       9 -51.6938      10-105.9788
      11-105.8987      12-105.4185      13-105.9005      14-105.5011      15-105.9165
      16-104.7318      17-105.6734      18-105.2981      19-105.7868      20-105.6607
      21-105.3670      22-104.7234      23-105.9763      24 -84.8652      25 -85.5120
      26 -85.2212      27 -86.1632      28 -85.3822      29 -85.2385      30 -85.0598
      31 -85.2424      32 -86.0671      33 -85.5102      34 -84.8886      35 -85.1433
      36 -85.0193      37 -85.4279      38-125.2244      39-125.5198      40-126.2455
      41-123.4975      42-125.4153      43-126.9206      44-125.2514      45-125.5567
      46-125.2799      47-125.4720      48-125.4140      49-124.2794      50-123.9425
      51-126.8517      52-123.5160      53-125.5987      54-125.2678      55-126.1175
      56-125.0133      57-125.5563      58-125.3846      59-123.4422      60-125.3642
      61-126.8371      62-123.8054      63-126.1867      64-125.4064      65-123.4153
      66-126.2521      67-124.1317      68-125.3311      69-125.3499      70-126.7910
      71-125.4212      72-125.0571      73-125.5022      74-125.0680      75-125.5151
      76-125.3663      77-125.0276      78-125.9336      79-126.0873      80-125.0381
      81-125.6071      82-125.6403      83-125.2892      84-125.0260      85-125.5961
      86-125.0937      87-125.0238      88-125.1900      89-125.3009      90-125.3327
      91-125.1198      92-125.2919      93-126.6370      94-125.1509      95-123.8214
      96-125.9407      97-125.4269      98-125.3351      99-123.6653     100-126.2695
     101-123.6702     102-126.2969     103-124.7436     104-125.2693     105-125.3026
     106-126.6740     107-125.8902     108-125.4140     109-125.1002
 
 
 
 E-fermi :   1.6501     XC(G=0):  -6.5209     alpha+bet : -5.9333

 Fermi energy:         1.6501381587

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2206      1.00000
      2    -140.1901      1.00000
      3    -139.7838      1.00000
      4    -139.7812      1.00000
      5    -138.3075      1.00000
      6    -137.8797      1.00000
      7    -137.6280      1.00000
      8    -137.6118      1.00000
      9    -113.2841      1.00000
     10    -106.8022      1.00000
     11    -106.8010      1.00000
     12    -106.7400      1.00000
     13    -106.7231      1.00000
     14    -106.7219      1.00000
     15    -106.6096      1.00000
     16    -106.4956      1.00000
     17    -106.4815      1.00000
     18    -106.3242      1.00000
     19    -106.2410      1.00000
     20    -106.1903      1.00000
     21    -106.1204      1.00000
     22    -105.5549      1.00000
     23    -105.5469      1.00000
     24     -94.4709      1.00000
     25     -94.4537      1.00000
     26     -94.4401      1.00000
     27     -94.4249      1.00000
     28     -94.3891      1.00000
     29     -94.3590      1.00000
     30     -94.0255      1.00000
     31     -94.0224      1.00000
     32     -94.0137      1.00000
     33     -94.0126      1.00000
     34     -93.9669      1.00000
     35     -93.9612      1.00000
     36     -92.5472      1.00000
     37     -92.5221      1.00000
     38     -92.5020      1.00000
     39     -92.1256      1.00000
     40     -92.0860      1.00000
     41     -92.0696      1.00000
     42     -91.8858      1.00000
     43     -91.8702      1.00000
     44     -91.8255      1.00000
     45     -91.8160      1.00000
     46     -91.8095      1.00000
     47     -91.8001      1.00000
     48     -69.2308      1.00000
     49     -69.1942      1.00000
     50     -69.1627      1.00000
     51     -66.5519      1.00000
     52     -66.5414      1.00000
     53     -66.5306      1.00000
     54     -66.5295      1.00000
     55     -66.5219      1.00000
     56     -66.5050      1.00000
     57     -66.4780      1.00000
     58     -66.4679      1.00000
     59     -66.4644      1.00000
     60     -66.4636      1.00000
     61     -66.4596      1.00000
     62     -66.4541      1.00000
     63     -66.4534      1.00000
     64     -66.4371      1.00000
     65     -66.4336      1.00000
     66     -66.3628      1.00000
     67     -66.3411      1.00000
     68     -66.3094      1.00000
     69     -66.2499      1.00000
     70     -66.2378      1.00000
     71     -66.2347      1.00000
     72     -66.2133      1.00000
     73     -66.1866      1.00000
     74     -66.1799      1.00000
     75     -66.0770      1.00000
     76     -66.0609      1.00000
     77     -66.0199      1.00000
     78     -65.9957      1.00000
     79     -65.9798      1.00000
     80     -65.9454      1.00000
     81     -65.9331      1.00000
     82     -65.9229      1.00000
     83     -65.8864      1.00000
     84     -65.8754      1.00000
     85     -65.8546      1.00000
     86     -65.8163      1.00000
     87     -65.3243      1.00000
     88     -65.3155      1.00000
     89     -65.2859      1.00000
     90     -65.2786      1.00000
     91     -65.2358      1.00000
     92     -65.2292      1.00000
     93     -25.6950      1.00000
     94     -25.3748      1.00000
     95     -24.9521      1.00000
     96     -24.9409      1.00000
     97     -24.8915      1.00000
     98     -24.8734      1.00000
     99     -24.6533      1.00000
    100     -24.6032      1.00000
    101     -24.5293      1.00000
    102     -24.4664      1.00000
    103     -24.3410      1.00000
    104     -24.2869      1.00000
    105     -24.1721      1.00000
    106     -24.1475      1.00000
    107     -23.9402      1.00000
    108     -23.3545      1.00000
    109     -23.3389      1.00000
    110     -23.1286      1.00000
    111     -23.1110      1.00000
    112     -22.9675      1.00000
    113     -22.8909      1.00000
    114     -22.8553      1.00000
    115     -22.6852      1.00000
    116     -22.6163      1.00000
    117     -22.5618      1.00000
    118     -22.5193      1.00000
    119     -22.4878      1.00000
    120     -22.4095      1.00000
    121     -22.3642      1.00000
    122     -22.3118      1.00000
    123     -22.2445      1.00000
    124     -22.2331      1.00000
    125     -22.2093      1.00000
    126     -22.1995      1.00000
    127     -22.1938      1.00000
    128     -22.1208      1.00000
    129     -22.0998      1.00000
    130     -22.0781      1.00000
    131     -22.0212      1.00000
    132     -21.9959      1.00000
    133     -21.9829      1.00000
    134     -21.9732      1.00000
    135     -21.9667      1.00000
    136     -21.9307      1.00000
    137     -21.9187      1.00000
    138     -21.9133      1.00000
    139     -21.9000      1.00000
    140     -21.8917      1.00000
    141     -21.8785      1.00000
    142     -21.8631      1.00000
    143     -21.8158      1.00000
    144     -21.7747      1.00000
    145     -21.7745      1.00000
    146     -21.7554      1.00000
    147     -21.7358      1.00000
    148     -21.7192      1.00000
    149     -21.6988      1.00000
    150     -21.6653      1.00000
    151     -21.6372      1.00000
    152     -21.6258      1.00000
    153     -21.1908      1.00000
    154     -20.7210      1.00000
    155     -20.6125      1.00000
    156     -20.5314      1.00000
    157     -20.4278      1.00000
    158     -20.3478      1.00000
    159     -20.0124      1.00000
    160     -19.9955      1.00000
    161     -19.7933      1.00000
    162     -19.7283      1.00000
    163     -19.6953      1.00000
    164     -19.5231      1.00000
    165     -14.1281      1.00000
    166     -13.2795      1.00000
    167     -13.2641      1.00000
    168     -13.1718      1.00000
    169     -13.0364      1.00000
    170     -12.5990      1.00000
    171     -12.1887      1.00000
    172     -12.1169      1.00000
    173     -12.0604      1.00000
    174     -12.0258      1.00000
    175     -11.7930      1.00000
    176     -11.7715      1.00000
    177     -11.7524      1.00000
    178     -11.4995      1.00000
    179     -11.3677      1.00000
    180     -10.8355      1.00000
    181     -10.7843      1.00000
    182     -10.7278      1.00000
    183     -10.6720      1.00000
    184     -10.4590      1.00000
    185     -10.3014      1.00000
    186     -10.2560      1.00000
    187     -10.1583      1.00000
    188     -10.1026      1.00000
    189     -10.0235      1.00000
    190      -9.9772      1.00000
    191      -9.9078      1.00000
    192      -9.8576      1.00000
    193      -9.7543      1.00000
    194      -9.7269      1.00000
    195      -9.6716      1.00000
    196      -9.5464      1.00000
    197      -9.4927      1.00000
    198      -9.4741      1.00000
    199      -9.3624      1.00000
    200      -9.3270      1.00000
    201      -9.2785      1.00000
    202      -9.2353      1.00000
    203      -9.1348      1.00000
    204      -9.1191      1.00000
    205      -9.0503      1.00000
    206      -9.0014      1.00000
    207      -8.9579      1.00000
    208      -8.8824      1.00000
    209      -8.8750      1.00000
    210      -8.8379      1.00000
    211      -8.8171      1.00000
    212      -8.8040      1.00000
    213      -8.7602      1.00000
    214      -8.7545      1.00000
    215      -8.6909      1.00000
    216      -8.6257      1.00000
    217      -8.5628      1.00000
    218      -8.5011      1.00000
    219      -8.4704      1.00000
    220      -8.4222      1.00000
    221      -8.4102      1.00000
    222      -8.3679      1.00000
    223      -8.2547      1.00000
    224      -8.2076      1.00000
    225      -7.9769      1.00000
    226      -7.8467      1.00000
    227      -7.6250      1.00000
    228      -7.6011      1.00000
    229      -7.4202      1.00000
    230      -7.3684      1.00000
    231      -7.3411      1.00000
    232      -7.3069      1.00000
    233      -7.1688      1.00000
    234      -7.1107      1.00000
    235      -7.0789      1.00000
    236      -7.0276      1.00000
    237      -6.9741      1.00000
    238      -6.9451      1.00000
    239      -6.8395      1.00000
    240      -6.8189      1.00000
    241      -6.7123      1.00000
    242      -6.7065      1.00000
    243      -6.6675      1.00000
    244      -6.6012      1.00000
    245      -6.5908      1.00000
    246      -6.5526      1.00000
    247      -6.5359      1.00000
    248      -6.5201      1.00000
    249      -6.5084      1.00000
    250      -6.4828      1.00000
    251      -6.4568      1.00000
    252      -6.4532      1.00000
    253      -6.4196      1.00000
    254      -6.3916      1.00000
    255      -6.3818      1.00000
    256      -6.3488      1.00000
    257      -6.3398      1.00000
    258      -6.3168      1.00000
    259      -6.2909      1.00000
    260      -6.2397      1.00000
    261      -6.2260      1.00000
    262      -6.1596      1.00000
    263      -6.1317      1.00000
    264      -6.0769      1.00000
    265      -6.0552      1.00000
    266      -5.9665      1.00000
    267      -5.9172      1.00000
    268      -5.8695      1.00000
    269      -5.8557      1.00000
    270      -5.8267      1.00000
    271      -5.8188      1.00000
    272      -5.8057      1.00000
    273      -5.7847      1.00000
    274      -5.7691      1.00000
    275      -5.7298      1.00000
    276      -5.7004      1.00000
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    278      -5.5550      1.00000
    279      -5.5130      1.00000
    280      -5.4738      1.00000
    281      -5.4628      1.00000
    282      -5.4450      1.00000
    283      -5.4141      1.00000
    284      -5.3775      1.00000
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    286      -5.3465      1.00000
    287      -5.3364      1.00000
    288      -5.3137      1.00000
    289      -5.3039      1.00000
    290      -5.2627      1.00000
    291      -5.2539      1.00000
    292      -5.2274      1.00000
    293      -5.2023      1.00000
    294      -5.1729      1.00000
    295      -5.1538      1.00000
    296      -5.1326      1.00000
    297      -5.1251      1.00000
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    299      -5.1011      1.00000
    300      -5.0926      1.00000
    301      -5.0728      1.00000
    302      -5.0455      1.00000
    303      -5.0350      1.00000
    304      -5.0225      1.00000
    305      -4.9949      1.00000
    306      -4.9796      1.00000
    307      -4.9303      1.00000
    308      -4.9266      1.00000
    309      -4.8775      1.00000
    310      -4.8440      1.00000
    311      -4.8136      1.00000
    312      -4.7734      1.00000
    313      -4.7499      1.00000
    314      -4.7045      1.00000
    315      -4.6662      1.00000
    316      -4.6452      1.00000
    317      -4.6085      1.00000
    318      -4.5699      1.00000
    319      -4.5173      1.00000
    320      -4.5015      1.00000
    321      -4.4612      1.00000
    322      -4.4235      1.00000
    323      -4.3735      1.00000
    324      -4.3421      1.00000
    325      -4.3303      1.00000
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    327      -4.2650      1.00000
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    329      -4.2173      1.00000
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    333      -4.1103      1.00000
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    336      -4.0246      1.00000
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    338      -3.9954      1.00000
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    340      -3.9724      1.00000
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    345      -3.8515      1.00000
    346      -3.8390      1.00000
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    350      -3.7823      1.00000
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    372      -2.8939      1.00000
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    381       0.1062      1.00000
    382       0.1227      1.00000
    383       0.1525      1.00000
    384       0.1813      1.00000
    385       0.1947      1.00000
    386       1.1251      1.00000
    387       3.3632      0.00000
    388       4.0491      0.00000
    389       4.1568      0.00000
    390       4.4974      0.00000
    391       4.5855      0.00000
    392       4.6962      0.00000
    393       4.7919      0.00000
    394       4.8291      0.00000
    395       5.0816      0.00000
    396       5.0948      0.00000
    397       5.1878      0.00000
    398       5.2939      0.00000
    399       5.3643      0.00000
    400       5.4160      0.00000
    401       5.5546      0.00000
    402       5.5592      0.00000
    403       5.6760      0.00000
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    407       6.0556      0.00000
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    422       6.8097      0.00000
    423       6.8743      0.00000
    424       6.8933      0.00000
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    426       6.9597      0.00000
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    428       7.0072      0.00000
    429       7.0313      0.00000
    430       7.0724      0.00000
    431       7.0929      0.00000
    432       7.1184      0.00000
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    443       7.4241      0.00000
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    448       7.5863      0.00000
    449       7.6160      0.00000
    450       7.6535      0.00000
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    452       7.7279      0.00000
    453       7.7543      0.00000
    454       7.7878      0.00000
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    456       7.8411      0.00000
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    478       8.6008      0.00000
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    480       8.6854      0.00000
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    511      10.2564      0.00000
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    519      10.8174      0.00000
    520      10.9522      0.00000
 Fermi energy:         1.6501381587

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2206      1.00000
      2    -140.1901      1.00000
      3    -139.7836      1.00000
      4    -139.7812      1.00000
      5    -138.3074      1.00000
      6    -137.8797      1.00000
      7    -137.6281      1.00000
      8    -137.6118      1.00000
      9    -113.1961      1.00000
     10    -106.8016      1.00000
     11    -106.8001      1.00000
     12    -106.7399      1.00000
     13    -106.7230      1.00000
     14    -106.7220      1.00000
     15    -106.6094      1.00000
     16    -106.4959      1.00000
     17    -106.4815      1.00000
     18    -106.3241      1.00000
     19    -106.2410      1.00000
     20    -106.1902      1.00000
     21    -106.1202      1.00000
     22    -105.5548      1.00000
     23    -105.5468      1.00000
     24     -94.4708      1.00000
     25     -94.4537      1.00000
     26     -94.4401      1.00000
     27     -94.4249      1.00000
     28     -94.3891      1.00000
     29     -94.3590      1.00000
     30     -94.0257      1.00000
     31     -94.0224      1.00000
     32     -94.0139      1.00000
     33     -94.0125      1.00000
     34     -93.9671      1.00000
     35     -93.9612      1.00000
     36     -92.5470      1.00000
     37     -92.5224      1.00000
     38     -92.5021      1.00000
     39     -92.1256      1.00000
     40     -92.0860      1.00000
     41     -92.0696      1.00000
     42     -91.8858      1.00000
     43     -91.8702      1.00000
     44     -91.8255      1.00000
     45     -91.8160      1.00000
     46     -91.8095      1.00000
     47     -91.8001      1.00000
     48     -69.1291      1.00000
     49     -69.0907      1.00000
     50     -69.0652      1.00000
     51     -66.5505      1.00000
     52     -66.5402      1.00000
     53     -66.5289      1.00000
     54     -66.5283      1.00000
     55     -66.5207      1.00000
     56     -66.5030      1.00000
     57     -66.4777      1.00000
     58     -66.4677      1.00000
     59     -66.4642      1.00000
     60     -66.4637      1.00000
     61     -66.4594      1.00000
     62     -66.4539      1.00000
     63     -66.4535      1.00000
     64     -66.4367      1.00000
     65     -66.4336      1.00000
     66     -66.3627      1.00000
     67     -66.3408      1.00000
     68     -66.3093      1.00000
     69     -66.2505      1.00000
     70     -66.2379      1.00000
     71     -66.2355      1.00000
     72     -66.2132      1.00000
     73     -66.1873      1.00000
     74     -66.1800      1.00000
     75     -66.0768      1.00000
     76     -66.0607      1.00000
     77     -66.0196      1.00000
     78     -65.9954      1.00000
     79     -65.9795      1.00000
     80     -65.9452      1.00000
     81     -65.9330      1.00000
     82     -65.9227      1.00000
     83     -65.8863      1.00000
     84     -65.8749      1.00000
     85     -65.8539      1.00000
     86     -65.8159      1.00000
     87     -65.3244      1.00000
     88     -65.3157      1.00000
     89     -65.2859      1.00000
     90     -65.2785      1.00000
     91     -65.2360      1.00000
     92     -65.2292      1.00000
     93     -25.6947      1.00000
     94     -25.3745      1.00000
     95     -24.9520      1.00000
     96     -24.9406      1.00000
     97     -24.8900      1.00000
     98     -24.8730      1.00000
     99     -24.6522      1.00000
    100     -24.6013      1.00000
    101     -24.5284      1.00000
    102     -24.4648      1.00000
    103     -24.3409      1.00000
    104     -24.2869      1.00000
    105     -24.1721      1.00000
    106     -24.1474      1.00000
    107     -23.9401      1.00000
    108     -23.3542      1.00000
    109     -23.3385      1.00000
    110     -23.1279      1.00000
    111     -23.1077      1.00000
    112     -22.9667      1.00000
    113     -22.8908      1.00000
    114     -22.8551      1.00000
    115     -22.6842      1.00000
    116     -22.6157      1.00000
    117     -22.5612      1.00000
    118     -22.5156      1.00000
    119     -22.4865      1.00000
    120     -22.4071      1.00000
    121     -22.3641      1.00000
    122     -22.3117      1.00000
    123     -22.2429      1.00000
    124     -22.2329      1.00000
    125     -22.2090      1.00000
    126     -22.1967      1.00000
    127     -22.1814      1.00000
    128     -22.1206      1.00000
    129     -22.0994      1.00000
    130     -22.0736      1.00000
    131     -22.0210      1.00000
    132     -21.9958      1.00000
    133     -21.9825      1.00000
    134     -21.9729      1.00000
    135     -21.9665      1.00000
    136     -21.9303      1.00000
    137     -21.9158      1.00000
    138     -21.9125      1.00000
    139     -21.8992      1.00000
    140     -21.8912      1.00000
    141     -21.8784      1.00000
    142     -21.8629      1.00000
    143     -21.8157      1.00000
    144     -21.7745      1.00000
    145     -21.7735      1.00000
    146     -21.7551      1.00000
    147     -21.7354      1.00000
    148     -21.7188      1.00000
    149     -21.6988      1.00000
    150     -21.6652      1.00000
    151     -21.6371      1.00000
    152     -21.6258      1.00000
    153     -21.1466      1.00000
    154     -20.7208      1.00000
    155     -20.5743      1.00000
    156     -20.5313      1.00000
    157     -20.4278      1.00000
    158     -20.3431      1.00000
    159     -20.0123      1.00000
    160     -19.9952      1.00000
    161     -19.7933      1.00000
    162     -19.7283      1.00000
    163     -19.6953      1.00000
    164     -19.5231      1.00000
    165     -14.1277      1.00000
    166     -13.2792      1.00000
    167     -13.2626      1.00000
    168     -13.1702      1.00000
    169     -13.0358      1.00000
    170     -12.5984      1.00000
    171     -12.1877      1.00000
    172     -12.1167      1.00000
    173     -12.0591      1.00000
    174     -12.0247      1.00000
    175     -11.7929      1.00000
    176     -11.7710      1.00000
    177     -11.7520      1.00000
    178     -11.4994      1.00000
    179     -11.3675      1.00000
    180     -10.8351      1.00000
    181     -10.7835      1.00000
    182     -10.7265      1.00000
    183     -10.6712      1.00000
    184     -10.4576      1.00000
    185     -10.2996      1.00000
    186     -10.2548      1.00000
    187     -10.1573      1.00000
    188     -10.1021      1.00000
    189     -10.0229      1.00000
    190      -9.9765      1.00000
    191      -9.9063      1.00000
    192      -9.8562      1.00000
    193      -9.7538      1.00000
    194      -9.7262      1.00000
    195      -9.6697      1.00000
    196      -9.5458      1.00000
    197      -9.4914      1.00000
    198      -9.4734      1.00000
    199      -9.3612      1.00000
    200      -9.3267      1.00000
    201      -9.2776      1.00000
    202      -9.2343      1.00000
    203      -9.1334      1.00000
    204      -9.1189      1.00000
    205      -9.0494      1.00000
    206      -9.0009      1.00000
    207      -8.9574      1.00000
    208      -8.8821      1.00000
    209      -8.8745      1.00000
    210      -8.8377      1.00000
    211      -8.8168      1.00000
    212      -8.8038      1.00000
    213      -8.7579      1.00000
    214      -8.7544      1.00000
    215      -8.6908      1.00000
    216      -8.6255      1.00000
    217      -8.5626      1.00000
    218      -8.5005      1.00000
    219      -8.4699      1.00000
    220      -8.4212      1.00000
    221      -8.4100      1.00000
    222      -8.3666      1.00000
    223      -8.2544      1.00000
    224      -8.2072      1.00000
    225      -7.9760      1.00000
    226      -7.8312      1.00000
    227      -7.6178      1.00000
    228      -7.5998      1.00000
    229      -7.4195      1.00000
    230      -7.3660      1.00000
    231      -7.3372      1.00000
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    234      -7.1040      1.00000
    235      -7.0727      1.00000
    236      -7.0263      1.00000
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    238      -6.9411      1.00000
    239      -6.8390      1.00000
    240      -6.8186      1.00000
    241      -6.7064      1.00000
    242      -6.7040      1.00000
    243      -6.6581      1.00000
    244      -6.5977      1.00000
    245      -6.5879      1.00000
    246      -6.5510      1.00000
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    248      -6.5196      1.00000
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    250      -6.4824      1.00000
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    252      -6.4526      1.00000
    253      -6.4178      1.00000
    254      -6.3902      1.00000
    255      -6.3806      1.00000
    256      -6.3483      1.00000
    257      -6.3391      1.00000
    258      -6.3164      1.00000
    259      -6.2905      1.00000
    260      -6.2389      1.00000
    261      -6.2232      1.00000
    262      -6.1588      1.00000
    263      -6.1312      1.00000
    264      -6.0760      1.00000
    265      -6.0503      1.00000
    266      -5.9657      1.00000
    267      -5.9164      1.00000
    268      -5.8689      1.00000
    269      -5.8552      1.00000
    270      -5.8259      1.00000
    271      -5.8185      1.00000
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    274      -5.7678      1.00000
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    276      -5.6992      1.00000
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    292      -5.2243      1.00000
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    297      -5.1239      1.00000
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    300      -5.0841      1.00000
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    498       9.5216      0.00000
    499       9.5997      0.00000
    500       9.6708      0.00000
    501       9.6985      0.00000
    502       9.7732      0.00000
    503       9.8136      0.00000
    504       9.9394      0.00000
    505       9.9524      0.00000
    506      10.0149      0.00000
    507      10.0496      0.00000
    508      10.1117      0.00000
    509      10.2119      0.00000
    510      10.2534      0.00000
    511      10.2745      0.00000
    512      10.3664      0.00000
    513      10.4314      0.00000
    514      10.5011      0.00000
    515      10.6032      0.00000
    516      10.6909      0.00000
    517      10.7128      0.00000
    518      10.8711      0.00000
    519      10.9183      0.00000
    520      11.1455      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.981  15.919 -16.225   0.017   0.009  -0.025   0.016   0.008
 15.919   3.732  -6.565  -0.009  -0.000   0.007  -0.010  -0.000
-16.225  -6.565  15.477   0.014  -0.001  -0.009   0.004  -0.000
  0.017  -0.009   0.014 -72.755  -0.020  -0.013 -63.440  -0.017
  0.009  -0.000  -0.001  -0.020 -72.800   0.001  -0.017 -63.479
 -0.025   0.007  -0.009  -0.013   0.001 -72.779  -0.011   0.001
  0.016  -0.010   0.004 -63.440  -0.017  -0.011 -55.371  -0.015
  0.008  -0.000  -0.000  -0.017 -63.479   0.001  -0.015 -55.405
 -0.022   0.006  -0.006  -0.011   0.001 -63.461  -0.009   0.001
  0.043   0.015  -0.056   8.873  -0.007  -0.007   5.253  -0.004
  0.001  -0.003   0.008  -0.007   8.858  -0.002  -0.004   5.249
 -0.025  -0.004   0.011  -0.007  -0.002   8.868  -0.001  -0.003
 -0.017   0.002  -0.038  -0.021  -0.002   0.021  -0.016  -0.002
 -0.023   0.002  -0.016   0.010   0.023  -0.002   0.010   0.020
 -0.022   0.002  -0.024  -0.011   0.006   0.012  -0.008   0.004
  0.002   0.001   0.005  -0.002  -0.022   0.008  -0.002  -0.019
 -0.015   0.000  -0.021  -0.022  -0.001  -0.022  -0.017  -0.001
 -0.004  -0.010   0.060   0.030  -0.003  -0.026   0.024  -0.002
  0.012  -0.006   0.024   0.000  -0.018  -0.003  -0.001  -0.020
  0.007  -0.007   0.037   0.020  -0.008  -0.014   0.017  -0.006
  0.003   0.001  -0.012  -0.003   0.016  -0.005  -0.002   0.015
 -0.000  -0.006   0.038   0.027  -0.003   0.011   0.025  -0.002
  0.014   0.027  -0.013  -0.035   0.007   0.035  -0.033   0.007
 -0.003   0.012  -0.008  -0.012   0.019   0.007  -0.013   0.017
  0.002   0.017  -0.010  -0.029   0.007   0.015  -0.028   0.007
 -0.007  -0.006   0.003   0.007  -0.012  -0.001   0.007  -0.009
  0.010   0.018  -0.011  -0.035   0.005  -0.003  -0.033   0.006
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.002  -0.003  -0.002  -0.001  -0.002
  0.005   0.001  -0.015  -0.001  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.002  -0.000   0.007  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.021  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.005   0.010   0.012
 -0.007  -0.008  -0.000  -0.003   0.021   0.008   0.000   0.019
  0.006   0.005  -0.001   0.004   0.016  -0.005   0.002   0.016
  0.003   0.004   0.000   0.008  -0.008   0.005   0.006  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.009  -0.003   0.010
  0.007   0.010   0.001   0.022  -0.009  -0.006   0.015  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.945  15.889 -16.230   0.001   0.013  -0.015  -0.000   0.011
 15.889   3.756  -6.493   0.000  -0.003   0.001   0.001  -0.002
-16.230  -6.493  15.892  -0.032   0.007   0.015  -0.019   0.005
  0.001   0.000  -0.032 -72.711  -0.007   0.012 -63.399  -0.009
  0.013  -0.003   0.007  -0.007 -72.716   0.002  -0.009 -63.417
 -0.015   0.001   0.015   0.012   0.002 -72.707   0.002   0.003
 -0.000   0.001  -0.019 -63.399  -0.009   0.002 -55.330  -0.011
  0.011  -0.002   0.005  -0.009 -63.417   0.003  -0.011 -55.356
 -0.012  -0.001   0.007   0.002   0.003 -63.406  -0.005   0.004
 -0.010  -0.004   0.037   8.785   0.030   0.082   5.170   0.034
  0.011   0.001  -0.005   0.030   8.919  -0.015   0.034   5.319
  0.005   0.006  -0.032   0.082  -0.015   8.889   0.091  -0.017
  0.007  -0.043   0.049  -0.008  -0.004   0.015  -0.007  -0.004
 -0.010  -0.017   0.020   0.016   0.024  -0.004   0.014   0.024
 -0.008  -0.025   0.030  -0.002   0.003   0.007  -0.003   0.002
  0.004   0.008  -0.009  -0.004  -0.021   0.009  -0.004  -0.020
 -0.002  -0.027   0.032  -0.013  -0.004  -0.026  -0.013  -0.003
 -0.070   0.021   0.093   0.003   0.002  -0.009   0.004   0.001
 -0.018   0.008   0.036  -0.011  -0.011   0.002  -0.009  -0.009
 -0.033   0.012   0.057   0.002  -0.006  -0.004   0.002  -0.005
  0.010  -0.004  -0.019   0.002   0.011  -0.008   0.001   0.008
 -0.039   0.013   0.058   0.005   0.001   0.014   0.004   0.001
  0.127   0.054  -0.025   0.019  -0.000  -0.022   0.020   0.000
  0.045   0.023  -0.012   0.009  -0.023  -0.000   0.008  -0.025
  0.071   0.034  -0.017   0.016   0.010  -0.009   0.015   0.010
 -0.023  -0.011   0.006  -0.000   0.011   0.009   0.000   0.013
  0.078   0.035  -0.017   0.027  -0.000   0.007   0.028   0.000
 -0.001   0.000   0.003  -0.014   0.001  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.027  -0.007   0.012  -0.020  -0.005
 -0.002  -0.001   0.002   0.014  -0.015  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.042  -0.005  -0.025   0.030  -0.003
  0.001   0.002   0.000   0.015  -0.002   0.009   0.021  -0.002
  0.005   0.001   0.002  -0.028   0.015   0.023  -0.029   0.023
 -0.006  -0.001  -0.004   0.052   0.004  -0.024   0.057   0.008
  0.005   0.001   0.002  -0.031   0.019   0.015  -0.032   0.025
  0.003  -0.000   0.002  -0.024  -0.001   0.020  -0.026  -0.003
  0.004   0.001   0.002  -0.027   0.014   0.005  -0.029   0.018
  0.005  -0.002   0.007  -0.078   0.014   0.047  -0.085   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   0.005  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.105  -0.001  -0.139   0.001   0.023   0.148  -0.001  -0.024  -0.005   0.000   0.001   0.198   0.089   0.127  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.139   0.002   2.499  -0.097  -0.260  -0.549   0.103   0.278   0.015  -0.003  -0.007   0.055   0.056   0.058  -0.032
  0.000   0.001  -0.000  -0.097   2.037   0.045   0.103  -0.057  -0.047  -0.003   0.003   0.001  -0.039   0.033  -0.036  -0.037
  0.000   0.023  -0.001  -0.260   0.045   2.166   0.278  -0.047  -0.195  -0.007   0.001   0.006  -0.052  -0.029  -0.011   0.009
 -0.000   0.148  -0.002  -0.549   0.103   0.278   0.608  -0.109  -0.296  -0.016   0.003   0.008  -0.060  -0.062  -0.063   0.035
 -0.000  -0.001   0.000   0.103  -0.057  -0.047  -0.109   0.084   0.050   0.003  -0.002  -0.001   0.042  -0.036   0.040   0.041
 -0.000  -0.024   0.001   0.278  -0.047  -0.195  -0.296   0.050   0.232   0.008  -0.001  -0.006   0.056   0.032   0.012  -0.010
  0.000  -0.005   0.000   0.015  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.001
 -0.000   0.001  -0.000  -0.007   0.001   0.006   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.198  -0.000   0.055  -0.039  -0.052  -0.060   0.042   0.056   0.002  -0.001  -0.001   1.956  -0.016  -0.029   0.008
  0.000   0.089  -0.000   0.056   0.033  -0.029  -0.062  -0.036   0.032   0.002   0.002  -0.001  -0.016   1.991  -0.013   0.005
  0.000   0.127  -0.000   0.058  -0.036  -0.011  -0.063   0.040   0.012   0.002  -0.001  -0.000  -0.029  -0.013   1.979   0.003
 -0.000  -0.045   0.000  -0.032  -0.037   0.009   0.035   0.041  -0.010  -0.001  -0.001   0.000   0.008   0.005   0.003   2.000
  0.000   0.135  -0.000   0.040  -0.030  -0.061  -0.043   0.032   0.066   0.001  -0.001  -0.002  -0.034  -0.010  -0.019   0.004
  0.001  -0.012  -0.000  -0.034   0.007   0.022   0.037  -0.008  -0.024  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.014  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.021   0.004   0.012   0.023  -0.004  -0.013  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.006  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.008
  0.000  -0.007  -0.000  -0.023   0.005   0.006   0.025  -0.005  -0.006  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.001  -0.000  -0.005   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.005  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.000  -0.006  -0.011   0.002   0.005   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.005   0.005  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.023   0.004   0.013   0.019  -0.004  -0.010  -0.000   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.715  -0.001  -0.375   0.057   0.180   0.409  -0.062  -0.197  -0.011   0.002   0.005  -0.191  -0.078  -0.118   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.375   0.001   0.179  -0.028  -0.080  -0.203   0.032   0.093   0.005  -0.001  -0.002   0.085   0.034   0.069  -0.012
  0.000   0.057  -0.000  -0.028   0.010   0.013   0.032  -0.009  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.001   0.028
  0.000   0.180  -0.000  -0.080   0.013   0.046   0.093  -0.015  -0.051  -0.002   0.000   0.001  -0.080  -0.012  -0.031   0.012
  0.000   0.409  -0.001  -0.203   0.032   0.093   0.229  -0.038  -0.108  -0.007   0.001   0.003  -0.093  -0.037  -0.075   0.013
 -0.000  -0.062   0.000   0.032  -0.009  -0.015  -0.038   0.007   0.017   0.001  -0.000  -0.001   0.013   0.061  -0.001  -0.031
 -0.000  -0.197   0.001   0.093  -0.015  -0.051  -0.108   0.017   0.056   0.003  -0.001  -0.002   0.087   0.013   0.034  -0.013
 -0.000  -0.011   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.005  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.191   0.001   0.085  -0.012  -0.080  -0.093   0.013   0.087   0.003  -0.000  -0.003   0.038   0.018   0.027  -0.008
 -0.000  -0.078   0.001   0.034  -0.056  -0.012  -0.037   0.061   0.013   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.118   0.001   0.069   0.001  -0.031  -0.075  -0.001   0.034   0.003   0.000  -0.001   0.027   0.011   0.013  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.031  -0.013  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.003
 -0.000  -0.117   0.001   0.091  -0.008   0.012  -0.099   0.009  -0.013   0.004  -0.000   0.001   0.028   0.011   0.016  -0.005
 -0.001   0.013  -0.000  -0.006   0.001   0.003   0.006  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001  -0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.004   0.001
  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   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.000  -0.003   0.000  -0.001  -0.002   0.000  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000   0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2798: real time      0.2808
    STRESS:  cpu time      3.0769: real time      3.0858
    FORCOR:  cpu time      0.4196: real time      0.4210
    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   965.76791   965.76791   965.76791
  Ewald   -1121.74664  -171.52490 -2639.97075  1059.33313   129.62706   469.79492
  Hartree 22033.46034 22827.36570 20670.83470  1022.26220   111.50455   427.68055
  E(xc)   -4580.77702 -4580.88422 -4579.98471     0.26929    -0.17577     0.29271
  Local  -36272.07278-38011.03802-33395.60465 -2088.99187  -238.02741  -895.61750
  n-local   428.47897   431.50293   417.16485    -1.35684     9.13424     1.59778
  augment  3762.41480  3761.21247  3764.06943     2.15290    -0.33473     0.52248
  Kinetic 14783.47920 14776.79999 14795.59812     6.41290   -12.96472    -4.47976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.99522    -0.79814    -2.12511     0.08170    -1.23679    -0.20881
  in kB      -0.67274    -0.53952    -1.43652     0.05523    -0.83604    -0.14115
  external pressure =       -0.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.17
      direct lattice vectors                 reciprocal lattice vectors
    13.755022187  0.082109285  0.009956580     0.072451256  0.041828030 -0.000311006
    -6.811086739 11.798056176  0.056781839    -0.000503897  0.084471119 -0.000477114
     0.014965906  0.082302481 14.555513091    -0.000047594 -0.000358138  0.068704564

  length of vectors
    13.755270860 13.623078076 14.555753468     0.083659221  0.084473969  0.068705514


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.835E+03 0.432E+03   -.123E+04 0.842E+03 -.431E+03   0.300E+01 -.712E+01 -.265E+00
   -.197E+03 0.155E+03 -.206E+03   0.201E+03 -.149E+03 0.208E+03   -.366E+01 -.570E+01 -.160E+01
   -.248E+03 0.153E+03 -.167E+03   0.253E+03 -.145E+03 0.169E+03   -.552E+01 -.791E+01 -.251E+01
   0.260E+03 -.177E+03 0.104E+03   -.265E+03 0.169E+03 -.106E+03   0.516E+01 0.838E+01 0.202E+01
   -.200E+02 -.208E+03 0.280E+03   0.180E+02 0.204E+03 -.282E+03   0.204E+01 0.477E+01 0.250E+01
   0.278E+03 -.159E+03 0.180E+03   -.281E+03 0.151E+03 -.178E+03   0.304E+01 0.772E+01 -.162E+01
   0.102E+03 0.176E+03 0.397E+03   -.104E+03 -.181E+03 -.397E+03   0.147E+01 0.566E+01 0.166E+00
   -.303E+03 0.865E+02 -.258E+03   0.306E+03 -.808E+02 0.256E+03   -.274E+01 -.561E+01 0.243E+01
   -.237E+03 0.159E+03 -.248E+03   0.241E+03 -.152E+03 0.246E+03   -.300E+01 -.768E+01 0.172E+01
   -.186E+03 -.125E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.521E+00 0.140E+01 -.879E+00
   0.289E+03 -.339E+02 0.163E+03   -.289E+03 0.337E+02 -.162E+03   -.410E+00 0.202E+00 -.971E+00
   -.649E+02 0.188E+03 0.162E+03   0.611E+02 -.191E+03 -.166E+03   0.371E+01 0.325E+01 0.373E+01
   -.285E+03 0.382E+02 -.128E+03   0.284E+03 -.383E+02 0.128E+03   0.361E+00 0.666E-01 0.864E+00
   0.750E+02 -.123E+03 -.758E+02   -.719E+02 0.125E+03 0.781E+02   -.309E+01 -.159E+01 -.228E+01
   0.185E+03 0.108E+03 -.831E+02   -.184E+03 -.107E+03 0.823E+02   -.491E+00 -.161E+01 0.788E+00
   -.209E+02 0.287E+03 0.114E+03   0.151E+02 -.285E+03 -.117E+03   0.578E+01 -.219E+01 0.296E+01
   -.244E+03 -.235E+03 0.993E+02   0.248E+03 0.231E+03 -.913E+02   -.357E+01 0.314E+01 -.799E+01
   -.215E+03 -.145E+03 0.278E+03   0.218E+03 0.144E+03 -.270E+03   -.250E+01 0.868E+00 -.753E+01
   -.957E+01 0.358E+03 0.268E+03   0.809E+01 -.351E+03 -.268E+03   0.149E+01 -.673E+01 0.182E+00
   -.828E+01 -.344E+03 -.238E+03   0.102E+02 0.336E+03 0.239E+03   -.191E+01 0.841E+01 -.137E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.274E+01 -.897E+00 0.798E+01
   0.494E+02 -.282E+03 -.197E+03   -.434E+02 0.280E+03 0.200E+03   -.592E+01 0.196E+01 -.320E+01
   0.113E+03 0.352E+03 -.371E+03   -.115E+03 -.347E+03 0.367E+03   0.178E+01 -.497E+01 0.359E+01
   -.517E+01 -.900E+02 -.634E+02   0.504E+01 0.905E+02 0.637E+02   0.762E-01 -.729E+00 -.103E+00
   -.152E+02 -.128E+03 -.123E+03   0.154E+02 0.127E+03 0.128E+03   -.213E+00 0.164E+01 -.446E+01
   0.148E+03 0.372E+02 -.105E+03   -.152E+03 -.377E+02 0.103E+03   0.358E+01 0.391E+00 0.261E+01
   0.134E+03 0.374E+02 -.815E+02   -.135E+03 -.361E+02 0.775E+02   0.196E+01 -.139E+01 0.390E+01
   0.809E+02 -.276E+02 -.400E+02   -.795E+02 0.295E+02 0.371E+02   -.167E+01 -.219E+01 0.331E+01
   -.825E+02 -.148E+03 -.148E+03   0.838E+02 0.148E+03 0.153E+03   -.106E+01 -.993E-01 -.524E+01
   -.975E+02 0.759E+02 -.666E+02   0.968E+02 -.757E+02 0.662E+02   0.909E+00 0.282E-01 0.273E+00
   0.272E+02 0.157E+03 0.269E+02   -.286E+02 -.156E+03 -.311E+02   0.137E+01 -.121E+01 0.432E+01
   -.134E+03 -.403E+02 0.450E+02   0.136E+03 0.385E+02 -.411E+02   -.249E+01 0.194E+01 -.376E+01
   0.110E+02 0.121E+03 0.128E+03   -.110E+02 -.120E+03 -.133E+03   0.537E+00 -.152E+01 0.446E+01
   0.200E+02 0.103E+03 0.878E+02   -.201E+02 -.103E+03 -.880E+02   0.198E-02 0.582E+00 0.145E+00
   -.155E+03 -.400E+02 0.110E+03   0.158E+03 0.404E+02 -.107E+03   -.352E+01 -.577E+00 -.240E+01
   0.949E+02 -.713E+02 0.865E+02   -.945E+02 0.709E+02 -.862E+02   -.548E+00 0.255E+00 -.536E-01
   -.107E+03 0.124E+02 0.688E+02   0.105E+03 -.143E+02 -.662E+02   0.197E+01 0.200E+01 -.235E+01
   -.156E+03 0.188E+02 -.212E+03   0.159E+03 -.436E+02 0.227E+03   -.269E+01 0.250E+02 -.153E+02
   -.131E+03 0.439E+01 -.292E+03   0.132E+03 -.331E+02 0.308E+03   -.697E+00 0.287E+02 -.160E+02
   0.185E+03 -.137E+03 -.330E+03   -.177E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.259E+02
   -.223E+03 -.250E+02 0.202E+03   0.244E+03 0.263E+02 -.209E+03   -.213E+02 -.127E+01 0.692E+01
   0.160E+03 -.229E+02 0.121E+03   -.163E+03 0.509E+02 -.134E+03   0.363E+01 -.280E+02 0.132E+02
   0.154E+03 -.147E+03 -.284E+03   -.143E+03 0.163E+03 0.305E+03   -.104E+02 -.161E+02 -.217E+02
   -.723E+02 -.131E+03 0.137E+03   0.986E+02 0.120E+03 -.137E+03   -.264E+02 0.107E+02 0.313E+00
   0.283E+02 -.215E+03 -.250E+03   -.749E+01 0.232E+03 0.270E+03   -.207E+02 -.174E+02 -.203E+02
   0.167E+03 -.166E+02 0.243E+03   -.170E+03 0.411E+02 -.260E+03   0.318E+01 -.246E+02 0.167E+02
   0.129E+03 -.626E+01 0.310E+03   -.130E+03 0.346E+02 -.327E+03   0.200E+00 -.285E+02 0.172E+02
   -.236E+03 0.439E+02 -.357E+03   0.241E+03 -.708E+02 0.374E+03   -.497E+01 0.271E+02 -.171E+02
   -.251E+03 0.699E+02 0.145E+03   0.272E+03 -.679E+02 -.142E+03   -.205E+02 -.208E+01 -.287E+01
   0.207E+03 -.246E+02 -.180E+03   -.226E+03 0.220E+02 0.182E+03   0.192E+02 0.255E+01 -.166E+01
   -.148E+03 0.128E+03 0.231E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.156E+02 0.205E+02
   0.245E+03 0.221E+02 -.259E+03   -.266E+03 -.232E+02 0.267E+03   0.213E+02 0.106E+01 -.750E+01
   -.428E+02 0.204E+03 0.270E+03   0.217E+02 -.219E+03 -.291E+03   0.210E+02 0.158E+02 0.212E+02
   0.857E+02 0.157E+03 -.108E+03   -.114E+03 -.148E+03 0.108E+03   0.287E+02 -.885E+01 -.153E+00
   -.226E+03 0.129E+03 0.356E+03   0.218E+03 -.141E+03 -.382E+03   0.783E+01 0.126E+02 0.260E+02
   -.170E+03 -.278E+03 0.101E+03   0.163E+03 0.308E+03 -.939E+02   0.696E+01 -.309E+02 -.733E+01
   -.173E+03 -.311E+03 0.476E+02   0.165E+03 0.344E+03 -.421E+02   0.768E+01 -.331E+02 -.554E+01
   0.408E+03 -.581E+02 -.146E+02   -.436E+03 0.442E+02 0.283E+02   0.277E+02 0.139E+02 -.137E+02
   -.199E+03 0.312E+03 -.167E+03   0.212E+03 -.324E+03 0.179E+03   -.126E+02 0.120E+02 -.115E+02
   -.184E+03 -.372E+03 0.434E+02   0.170E+03 0.403E+03 -.445E+02   0.142E+02 -.313E+02 0.118E+01
   0.388E+03 -.200E+03 -.122E+02   -.415E+03 0.199E+03 0.278E+02   0.274E+02 0.884E+00 -.156E+02
   -.200E+03 0.231E+03 -.148E+03   0.209E+03 -.241E+03 0.159E+03   -.911E+01 0.100E+02 -.113E+02
   0.299E+03 -.289E+03 0.570E+02   -.328E+03 0.290E+03 -.419E+02   0.293E+02 -.787E+00 -.153E+02
   -.547E+02 0.274E+03 0.540E+02   0.746E+02 -.276E+03 -.397E+02   -.201E+02 0.179E+01 -.144E+02
   0.214E+03 -.308E+03 0.139E+03   -.226E+03 0.320E+03 -.151E+03   0.120E+02 -.119E+02 0.123E+02
   -.396E+03 0.209E+03 -.384E+02   0.426E+03 -.206E+03 0.271E+02   -.310E+02 -.266E+01 0.113E+02
   0.186E+03 -.832E+02 0.224E+03   -.195E+03 0.890E+02 -.234E+03   0.973E+01 -.589E+01 0.980E+01
   0.613E+02 -.290E+03 -.215E+02   -.820E+02 0.295E+03 0.564E+01   0.208E+02 -.546E+01 0.159E+02
   -.396E+03 0.541E+02 0.284E+02   0.423E+03 -.396E+02 -.419E+02   -.267E+02 -.143E+02 0.134E+02
   -.382E+03 0.195E+03 -.105E+02   0.409E+03 -.195E+03 -.625E+01   -.268E+02 0.271E+00 0.167E+02
   0.135E+03 0.385E+03 -.193E+03   -.123E+03 -.416E+03 0.193E+03   -.118E+02 0.313E+02 0.890E+00
   0.191E+03 0.291E+03 -.819E+02   -.184E+03 -.322E+03 0.748E+02   -.677E+01 0.310E+02 0.711E+01
   0.165E+03 0.293E+03 -.444E+02   -.157E+03 -.326E+03 0.407E+02   -.860E+01 0.337E+02 0.391E+01
   0.888E+02 -.104E+03 -.302E+03   -.678E+02 0.110E+03 0.326E+03   -.211E+02 -.600E+01 -.244E+02
   0.484E+02 -.239E+03 -.344E+03   -.250E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.106E+03 -.320E+03   -.112E+03 -.855E+02 0.338E+03   0.114E+02 -.209E+02 -.179E+02
   -.108E+02 0.280E+03 0.267E+03   -.131E+02 -.294E+03 -.292E+03   0.241E+02 0.138E+02 0.244E+02
   -.116E+03 -.153E+03 0.208E+03   0.131E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.133E+02
   0.112E+03 0.166E+03 -.268E+03   -.128E+03 -.145E+03 0.280E+03   0.162E+02 -.207E+02 -.111E+02
   -.671E+02 0.136E+03 0.332E+03   0.450E+02 -.142E+03 -.355E+03   0.223E+02 0.594E+01 0.231E+02
   0.121E+03 0.981E+02 -.183E+03   -.142E+03 -.835E+02 0.193E+03   0.207E+02 -.145E+02 -.102E+02
   -.137E+03 -.119E+03 0.220E+03   0.157E+03 0.105E+03 -.231E+03   -.202E+02 0.149E+02 0.107E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.892E+02 -.351E+03   -.121E+02 0.206E+02 0.184E+02
   0.193E+02 -.271E+03 -.361E+03   0.484E+01 0.287E+03 0.384E+03   -.243E+02 -.153E+02 -.234E+02
   -.472E+02 0.236E+03 0.369E+03   0.242E+02 -.249E+03 -.391E+03   0.228E+02 0.125E+02 0.221E+02
   0.239E+03 -.103E+03 0.378E+03   -.252E+03 0.100E+03 -.401E+03   0.124E+02 0.249E+01 0.224E+02
   -.196E+03 0.743E+02 -.378E+03   0.206E+03 -.725E+02 0.398E+03   -.997E+01 -.196E+01 -.195E+02
   0.487E+02 -.265E+02 0.551E+03   -.572E+02 0.258E+02 -.575E+03   0.859E+01 0.721E+00 0.248E+02
   0.177E+03 -.150E+02 0.305E+03   -.172E+03 0.346E+02 -.327E+03   -.504E+01 -.195E+02 0.225E+02
   -.197E+03 0.339E+02 -.296E+03   0.196E+03 -.551E+02 0.320E+03   0.181E+01 0.210E+02 -.241E+02
   -.228E+03 0.100E+03 -.418E+03   0.240E+03 -.984E+02 0.441E+03   -.127E+02 -.197E+01 -.229E+02
   0.135E+03 -.233E+03 -.653E+02   -.139E+03 0.246E+03 0.448E+02   0.344E+01 -.131E+02 0.204E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.603E+01 -.160E+02 0.740E+01
   0.146E+03 0.280E+03 -.867E+02   -.146E+03 -.297E+03 0.608E+02   -.108E+00 0.167E+02 0.261E+02
   -.501E+03 0.407E+02 0.399E+02   0.524E+03 -.461E+02 -.471E+02   -.228E+02 0.545E+01 0.721E+01
   0.166E+03 0.364E+03 -.587E+01   -.170E+03 -.390E+03 -.180E+02   0.393E+01 0.263E+02 0.243E+02
   0.841E+02 0.278E+03 0.121E+02   -.848E+02 -.304E+03 -.342E+02   0.656E+00 0.254E+02 0.221E+02
   -.374E+03 0.747E+02 -.742E+02   0.399E+03 -.827E+02 0.558E+02   -.251E+02 0.803E+01 0.185E+02
   -.400E+03 0.661E+02 0.991E+02   0.417E+03 -.711E+02 -.106E+03   -.172E+02 0.496E+01 0.712E+01
   -.475E+02 -.276E+03 -.214E+03   0.483E+02 0.285E+03 0.206E+03   -.867E+00 -.863E+01 0.793E+01
   0.431E+03 -.572E+02 -.119E+03   -.450E+03 0.619E+02 0.126E+03   0.182E+02 -.471E+01 -.704E+01
   -.870E+02 0.317E+03 0.150E+03   0.869E+02 -.334E+03 -.142E+03   0.342E-01 0.171E+02 -.814E+01
   0.315E+03 0.176E+03 -.120E+03   -.331E+03 -.171E+03 0.127E+03   0.167E+02 -.463E+01 -.754E+01
   0.377E+03 -.799E+02 0.108E+03   -.403E+03 0.881E+02 -.900E+02   0.256E+02 -.820E+01 -.183E+02
   -.136E+03 0.232E+03 0.973E+02   0.141E+03 -.244E+03 -.769E+02   -.504E+01 0.120E+02 -.204E+02
   -.129E+03 0.265E+03 0.206E+03   0.134E+03 -.279E+03 -.198E+03   -.471E+01 0.140E+02 -.761E+01
   -.174E+03 -.350E+03 -.122E+02   0.179E+03 0.376E+03 0.356E+02   -.506E+01 -.259E+02 -.237E+02
   -.100E+03 -.271E+03 0.578E+02   0.101E+03 0.295E+03 -.355E+02   -.854E+00 -.238E+02 -.227E+02
   -.149E+03 -.277E+03 0.661E+02   0.148E+03 0.292E+03 -.402E+02   0.405E+00 -.156E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.851E+01 -.220E+01 0.219E+01   -.597E-12 -.568E-13 0.138E-11   -.885E+01 0.223E+01 -.203E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.24105      6.29627      4.42249        -0.085092     -0.156853      0.276063
      1.53623      5.25879     11.29409         0.121995      0.125988      0.019361
      8.42907      1.31401      6.39914         0.141321      0.139673      0.022086
     -1.47998     10.66216      8.21759        -0.098179     -0.170769     -0.028232
      5.44039      6.70855      3.31706         0.015884     -0.023129     -0.140884
     -3.00206      8.01078      8.10717        -0.041667     -0.113283     -0.075473
      3.85251      4.13091      3.33267         0.062804      0.098361      0.057128
      3.19115      7.87863     11.26327        -0.016759      0.074005      0.038099
      9.95288      3.95104      6.53219         0.099004      0.145297     -0.079950
     -3.66207     11.86071     13.07856         0.026027     -0.018351      0.007001
     -1.52257      2.75980     12.98870        -0.032478     -0.013044      0.058924
      5.38547      9.18507     13.17114        -0.046533     -0.046662      0.009090
     -5.23459      9.16510      1.63928         0.004883     -0.026199      0.049599
      1.57395      2.75922      1.50654         0.044700      0.050369      0.029283
     10.62381      0.11159      1.53947         0.016537      0.014686      0.026074
     -1.51064      5.27600      8.15367         0.016400      0.012653     -0.014279
      3.16771      7.85228      8.20443        -0.004377     -0.023544      0.043764
     10.00732      3.93303      3.36866        -0.006930     -0.014163     -0.000801
      5.34564      1.37736      3.37767         0.010182      0.026227     -0.039714
      1.65924     10.63813     11.22295         0.014071      0.009113      0.005859
     -3.04077      8.04049     11.25671        -0.022167     -0.001632     -0.035986
      8.47184      6.68662      6.47174        -0.000758     -0.002547     -0.056951
      3.81165      4.13855      6.43293        -0.015244      0.001589     -0.053273
     -1.48831      2.69481      1.62928        -0.065819     -0.163452      0.173370
     -1.42718     10.72959     11.34553         0.016033      0.141019      0.139588
     -1.47937      5.30689     11.35735         0.056276     -0.092056     -0.164878
      5.38072      1.32374      6.44874        -0.076754     -0.016842     -0.333795
      5.46270      9.20214      1.71074        -0.161164     -0.200615      0.221450
      5.43069      6.75976      6.48661         0.225705     -0.248518     -0.310738
     -3.68840     11.80956      1.58544         0.149440      0.275777     -0.092250
      1.53313      5.17385      8.17003        -0.121681     -0.158167     -0.065183
      1.58093     10.63738      8.13937        -0.018285      0.047791      0.270049
      8.39599      1.25555      3.25938         0.539299     -0.044454     -0.326920
      8.46716      9.29041     13.00663        -0.106062      0.082422     -0.062083
      8.45579      6.66751      3.26022        -0.247550     -0.131559      0.241784
     10.65290      0.17601     13.04223        -0.126744     -0.112145      0.268901
      1.53796      2.80086     12.94433         0.218026      0.041659      0.335651
     11.77680      1.34913      1.94118         0.053721      0.108455     -0.013155
     -1.89303      9.32990     11.67215        -0.013712     -0.046327      0.010144
      0.01477      5.49811     11.82966        -0.036350      0.001017      0.010910
     -1.80924      6.94817      7.94795        -0.016305      0.038356      0.015716
      1.97208      6.60178      7.90900         0.058203      0.139752      0.008748
      6.86633      1.59219      6.83047         0.001924      0.006958      0.016552
      4.90046     10.87510     13.13423         0.008832      0.018058      0.006114
      6.86987      9.58880      2.14081         0.129556      0.020590      0.009939
     -4.80922     10.63015     12.65589        -0.019616     -0.046920     -0.008291
      8.87098      2.65115      2.91349        -0.065937     -0.122140      0.030754
      5.01516      5.33439      6.84831         0.049458      0.098880      0.007801
      5.02685      3.04396      3.45611         0.002686     -0.015233      0.059213
      2.01662      8.98540     11.26853         0.034073     -0.036242     -0.029072
      0.08201     10.38971      7.79659        -0.018412      0.005609     -0.015181
      8.76445      5.01552      6.70643        -0.004002     -0.024564     -0.000924
      0.13105      2.45624     12.48624        -0.125929     -0.027881     -0.054468
      2.00694      1.05590      1.50473         0.049039     -0.105220     -0.015070
      6.96479      6.46999      2.78047         0.082878      0.040124     -0.001133
     11.39643      3.80154      2.33968         0.006814      0.028502     -0.008604
     -2.29487     11.78733     12.00349         0.087855     -0.085476     -0.071571
     -2.08276      4.17901     12.17651         0.004038      0.012775      0.005368
     11.19405      4.21536      7.48659        -0.051727     -0.014959     -0.017861
      4.42518      7.77127      6.98678        -0.170455      0.158001      0.089545
      4.86814      0.27157      7.45726        -0.009811      0.007903      0.024027
      4.32725      8.17180     12.33658        -0.000761      0.017416     -0.009567
      4.92135      8.12055      2.69980         0.046102      0.145298     -0.127586
      4.26493      0.43566      2.43595        -0.105436     -0.030873     -0.082625
     -4.22658      7.74534      7.13067         0.070034      0.028415      0.060096
      2.10788      3.91047     12.01605        -0.003487      0.001133     -0.012712
      2.68869      3.70981      2.34945        -0.092015     -0.073787     -0.089116
      2.70075     11.64614     12.15531        -0.005735     -0.008727     -0.020831
      9.04476      7.80803      2.45910         0.110698      0.225359     -0.162528
      2.07549     11.68766      7.11884         0.006739      0.067672     -0.076411
      2.52267      4.16725      7.59905        -0.012884      0.024446      0.014578
     -4.42439      8.17473     12.29874         0.036175     -0.032578     -0.014877
      9.28017      0.18400      2.63818        -0.265525      0.229545      0.196719
     -0.05390      2.83859      2.11299         0.013938      0.010057      0.009911
      0.01600     10.95036     11.73549        -0.077545     -0.013359     -0.012204
     -2.19528      6.58622     11.69370        -0.033149      0.057196      0.021487
      0.14787      4.91238      7.64378         0.087395      0.016869      0.034924
      2.34608      9.37906      7.89585         0.010942     -0.014040     -0.018779
      4.58563      2.57659      6.66007         0.019067     -0.060781     -0.029681
      7.02037      9.13750     12.56638         0.108080      0.006108      0.012016
      4.52104     10.36591      1.86692        -0.000576      0.035326     -0.026434
      2.46051      1.61948     12.75953        -0.079997      0.111857      0.001786
      9.18253      5.39564      2.91422         0.050835     -0.039043     -0.016885
      6.81677      7.06147      6.98721        -0.073996      0.008380      0.000268
      6.96832      1.03597      2.83186        -0.258885     -0.004787     -0.042243
     -2.38219      9.49811      7.68792         0.117886      0.201762      0.030542
      2.47388      6.45842     11.69147        -0.095091     -0.147285     -0.031505
      4.53776      5.52166      2.78421         0.020215     -0.026707     -0.007798
     11.28557      1.47004     12.55411         0.084255      0.139357     -0.051440
     -4.23822     10.49621      2.11485        -0.097123     -0.195293      0.064754
      9.33699      2.46417      6.95412        -0.164817     -0.251920     -0.019692
     -1.56946      2.94919      0.12991         0.006869      0.009143     -0.193070
     -1.54982     10.97540      9.80185        -0.005919      0.000974     -0.065578
     -1.46424      4.95238      9.89653        -0.001247      0.020602      0.155863
      3.78437      7.71657      9.77944         0.018168     -0.006167     -0.080283
      5.29867      0.75695      5.04745         0.044282      0.039257      0.304510
      5.44056      8.62110      0.31495         0.027647     -0.021633     -0.112792
     -3.13542     11.61311      0.16495        -0.037793     -0.017384      0.096718
     10.40737      3.80597      4.99889        -0.021886     -0.008153      0.085014
      5.45567      6.87698      4.91867        -0.014269     -0.017186      0.317227
     -3.47745      8.15325      9.63173         0.005885      0.011095      0.069894
      1.52538      4.91552      9.71397         0.010290     -0.014340     -0.008251
      3.25643      4.45885      4.82525         0.005199      0.012252     -0.056027
     10.08186      0.37164     14.46025         0.059743      0.000390     -0.231632
      8.58970      9.06891     14.51080         0.007420      0.009333      0.040744
      8.48176      1.04561      4.80534        -0.021312      0.001957      0.218309
      1.70215     11.21077      9.53433        -0.018818     -0.052516     -0.206101
      1.55425      3.32993     14.36978        -0.023128     -0.064945     -0.306140
      8.43132      6.99641      4.72711         0.022363      0.001642     -0.093806
 -----------------------------------------------------------------------------------
    total drift:                               -0.338527      0.027771      0.154779


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.85665556 eV

  energy  without entropy=    -1008.85665556  energy(sigma->0) =    -1008.85665556
 


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


    POTLOK:  cpu time      2.3082: real time      2.3141


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


 stress matrix after NEB project (eV)
     -0.99522      0.08438     -0.20881
      0.08170     -0.79814     -1.23572
     -0.20880     -1.23679     -2.12511
  FORCES: max atom, RMS     0.632215    0.180369
  FORCE total and by dimension    1.883104    0.539299
  Stress total and by dimension    3.049791    2.125111


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


    WAVPRE:  cpu time     11.5638: real time     12.0363
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45496.24 KBytes
  max/ min on nodes  :       1602.81       1006.14

    ORTHCH:  cpu time      0.1880: real time      0.1885
    POTLOK:  cpu time      2.3072: real time      2.3130
    EDDIAG:  cpu time      0.5496: real time      0.5512
     LOOP+:  cpu time   1183.5857: real time   1187.5262


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




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


    TRIAL :  cpu time      2.9040: real time      2.9117
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9128: real time      2.9205

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5673759E+00  (-0.5555857E+01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3994848 magnetization       0.0326157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65581.34327282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.65864983
  PAW double counting   =     84534.48483330   -91970.12540061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21829.52260528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.28926971 eV

  energy without entropy =    -1008.28926971  energy(sigma->0) =    -1008.28926971


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




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


    TRIAL :  cpu time      3.5541: real time      3.5638
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5555: real time      3.5656

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.3817408E+00  (-0.3815638E+00)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3994848 magnetization       0.0326157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65581.34327282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.65864983
  PAW double counting   =     84534.48483330   -91970.12540061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21829.90434605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67101047 eV

  energy without entropy =    -1008.67101047  energy(sigma->0) =    -1008.67101047


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




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


    TRIAL :  cpu time      3.4861: real time      3.4967
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4872: real time      3.4981

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1086272E-01  (-0.1085748E-01)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3994848 magnetization       0.0326157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65581.34327282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.65864983
  PAW double counting   =     84534.48483330   -91970.12540061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21829.91520878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.68187320 eV

  energy without entropy =    -1008.68187320  energy(sigma->0) =    -1008.68187320


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




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


    TRIAL :  cpu time      3.6243: real time      3.6338
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6255: real time      3.6354

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1403936E-02  (-0.1403697E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3994848 magnetization       0.0326157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65581.34327282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.65864983
  PAW double counting   =     84534.48483330   -91970.12540061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21829.91661271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.68327714 eV

  energy without entropy =    -1008.68327714  energy(sigma->0) =    -1008.68327714


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




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


    TRIAL :  cpu time      3.4441: real time      3.4536
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      3.5991: real time      3.6094

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1382832E-03  (-0.1382733E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3696606 magnetization       0.0329776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65581.34327282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.65864983
  PAW double counting   =     84534.48483330   -91970.12540061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21829.91675100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.68341542 eV

  energy without entropy =    -1008.68341542  energy(sigma->0) =    -1008.68341542


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




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


    POTLOK:  cpu time      0.4847: real time      0.4858
    SETDIJ:  cpu time      1.7636: real time      1.7682
    TRIAL :  cpu time      2.0052: real time      2.0111
    CORREC:  cpu time      3.2145: real time      3.2234
    CHARGE:  cpu time      0.1531: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6219: real time      7.6434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2819601E+00  (-0.1769588E-01)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3962065 magnetization       0.0333264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65512.39045114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17976066
  PAW double counting   =     84712.61508000   -92149.45832953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21893.90604115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.40145529 eV

  energy without entropy =    -1008.40145529  energy(sigma->0) =    -1008.40145529


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




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


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.8365: real time      1.8410
    TRIAL :  cpu time      1.8866: real time      1.8921
    CORREC:  cpu time      3.2556: real time      3.2639
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.6081: real time      7.6279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826919E-01  (-0.2348241E-01)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4388209 magnetization       0.0369139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65518.68217693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45664279
  PAW double counting   =     84715.71176013   -92154.90091135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.56356499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.41972448 eV

  energy without entropy =    -1008.41972448  energy(sigma->0) =    -1008.41972448


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




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


    POTLOK:  cpu time      0.4641: real time      0.4654
    SETDIJ:  cpu time      1.8894: real time      1.8940
    TRIAL :  cpu time      1.8804: real time      1.8860
    CORREC:  cpu time      3.2671: real time      3.2757
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.6639: real time      7.6849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2343398E-01  (-0.5069503E-01)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4723015 magnetization       0.0417287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65533.14000171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19173306
  PAW double counting   =     84709.27124510   -92151.09392593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.23073485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.44315846 eV

  energy without entropy =    -1008.44315846  energy(sigma->0) =    -1008.44315846


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




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


    POTLOK:  cpu time      0.5285: real time      0.5299
    SETDIJ:  cpu time      1.8406: real time      1.8451
    TRIAL :  cpu time      1.8835: real time      1.8888
    CORREC:  cpu time      3.2964: real time      3.3051
    CHARGE:  cpu time      0.1655: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.7156: real time      7.7364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5056962E-01  (-0.1685440E-01)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4674717 magnetization       0.0414504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65556.61647755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.59905200
  PAW double counting   =     84671.31659264   -92111.74679770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.60462334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.49372807 eV

  energy without entropy =    -1008.49372807  energy(sigma->0) =    -1008.49372807


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




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


    POTLOK:  cpu time      0.5159: real time      0.5172
    SETDIJ:  cpu time      1.8493: real time      1.8540
    TRIAL :  cpu time      2.0430: real time      2.0486
    CORREC:  cpu time      3.2275: real time      3.2359
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.7959: real time      7.8164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438091E-01  (-0.5424770E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4601415 magnetization       0.0395701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65559.83812692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.87897766
  PAW double counting   =     84654.31130714   -92092.47389367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.94489907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.50810899 eV

  energy without entropy =    -1008.50810899  energy(sigma->0) =    -1008.50810899


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




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


    POTLOK:  cpu time      0.5446: real time      0.5461
    SETDIJ:  cpu time      1.8897: real time      1.8944
    TRIAL :  cpu time      1.8870: real time      1.8924
    CORREC:  cpu time      3.2405: real time      3.2488
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.7161: real time      7.7367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5482013E-02  (-0.4330130E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4613161 magnetization       0.0345751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65558.09172366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.83634605
  PAW double counting   =     84648.12192191   -92084.82412396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.11453720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.51359100 eV

  energy without entropy =    -1008.51359100  energy(sigma->0) =    -1008.51359100


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




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


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      1.8709: real time      1.8755
    TRIAL :  cpu time      1.9116: real time      1.9173
    CORREC:  cpu time      3.3491: real time      3.3577
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.7429: real time      7.7636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4439263E-02  (-0.6426377E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4829536 magnetization       0.0262603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65555.40843002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.71907643
  PAW double counting   =     84644.59887961   -92080.41417428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.57190788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.51803026 eV

  energy without entropy =    -1008.51803026  energy(sigma->0) =    -1008.51803026


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




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


    POTLOK:  cpu time      0.4663: real time      0.4675
    SETDIJ:  cpu time      1.8487: real time      1.8533
    TRIAL :  cpu time      1.9201: real time      1.9280
    CORREC:  cpu time      3.2956: real time      3.3043
    CHARGE:  cpu time      0.1636: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.6952: real time      7.7184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6542907E-02  (-0.4983371E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.5071032 magnetization       0.0220524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65553.39681689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.58905401
  PAW double counting   =     84644.71221025   -92080.95840126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.02914516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.52457317 eV

  energy without entropy =    -1008.52457317  energy(sigma->0) =    -1008.52457317


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




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


    POTLOK:  cpu time      0.4869: real time      0.4881
    SETDIJ:  cpu time      1.8351: real time      1.8397
    TRIAL :  cpu time      1.9772: real time      1.9827
    CORREC:  cpu time      3.2463: real time      3.2548
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6987: real time      7.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4996130E-02  (-0.3333503E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.5170522 magnetization       0.0224007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65553.73806736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.54727992
  PAW double counting   =     84648.75163473   -92086.41607358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.23286888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.52956930 eV

  energy without entropy =    -1008.52956930  energy(sigma->0) =    -1008.52956930


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




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


    POTLOK:  cpu time      0.4616: real time      0.4632
    SETDIJ:  cpu time      1.8363: real time      1.8408
    TRIAL :  cpu time      1.9138: real time      1.9189
    CORREC:  cpu time      3.2939: real time      3.3026
    CHARGE:  cpu time      0.1538: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.6604: real time      7.6810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3254359E-02  (-0.4036697E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.5062737 magnetization       0.0262527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65554.37553649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.52369585
  PAW double counting   =     84653.62809423   -92092.34284237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.52476075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.53282366 eV

  energy without entropy =    -1008.53282366  energy(sigma->0) =    -1008.53282366


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




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


    POTLOK:  cpu time      0.4678: real time      0.4691
    SETDIJ:  cpu time      1.8625: real time      1.8671
    TRIAL :  cpu time      1.9134: real time      1.9188
    CORREC:  cpu time      3.3770: real time      3.3857
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.7748: real time      7.7954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3885202E-02  (-0.3716958E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4743800 magnetization       0.0309770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65553.32771584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.41499871
  PAW double counting   =     84659.07093176   -92097.87876644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.37468292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.53670886 eV

  energy without entropy =    -1008.53670886  energy(sigma->0) =    -1008.53670886


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




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


    POTLOK:  cpu time      0.4609: real time      0.4622
    SETDIJ:  cpu time      1.8612: real time      1.8658
    TRIAL :  cpu time      1.9515: real time      1.9570
    CORREC:  cpu time      3.3530: real time      3.3619
    CHARGE:  cpu time      0.1869: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      7.8148: real time      7.8358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3507205E-02  (-0.2386798E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.4401497 magnetization       0.0338808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.17548756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.22922633
  PAW double counting   =     84662.13678404   -92099.67888788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.61037687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54021607 eV

  energy without entropy =    -1008.54021607  energy(sigma->0) =    -1008.54021607


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




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


    POTLOK:  cpu time      0.5463: real time      0.5477
    SETDIJ:  cpu time      1.8376: real time      1.8422
    TRIAL :  cpu time      1.9667: real time      1.9722
    CORREC:  cpu time      3.3458: real time      3.3547
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.8498: real time      7.8708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2242132E-02  (-0.2663845E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3978550 magnetization       0.0359671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65547.15924872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.07548553
  PAW double counting   =     84663.13931219   -92099.15106982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.00546326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54245820 eV

  energy without entropy =    -1008.54245820  energy(sigma->0) =    -1008.54245820


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




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


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.8948: real time      1.8994
    TRIAL :  cpu time      1.9090: real time      1.9143
    CORREC:  cpu time      3.2498: real time      3.2582
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.6757: real time      7.6988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2481760E-02  (-0.2999784E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3589683 magnetization       0.0367172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65544.62973949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94519347
  PAW double counting   =     84664.73400467   -92099.23494469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.91797979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54493996 eV

  energy without entropy =    -1008.54493996  energy(sigma->0) =    -1008.54493996


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




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


    POTLOK:  cpu time      0.4562: real time      0.4574
    SETDIJ:  cpu time      1.8498: real time      1.8543
    TRIAL :  cpu time      1.9787: real time      1.9843
    CORREC:  cpu time      3.3311: real time      3.3399
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7690: real time      7.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2786183E-02  (-0.1740016E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3460687 magnetization       0.0357450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65543.99581402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.89303630
  PAW double counting   =     84668.13920468   -92101.97691983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.16575914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54772614 eV

  energy without entropy =    -1008.54772614  energy(sigma->0) =    -1008.54772614


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




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


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      1.8431: real time      1.8477
    TRIAL :  cpu time      2.0795: real time      2.0852
    CORREC:  cpu time      3.2933: real time      3.3019
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.8283: real time      7.8492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647895E-02  (-0.1071878E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3458023 magnetization       0.0336438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65545.10695550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.92669205
  PAW double counting   =     84670.85872958   -92105.10624271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.68012334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54937404 eV

  energy without entropy =    -1008.54937404  energy(sigma->0) =    -1008.54937404


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




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


    POTLOK:  cpu time      0.4892: real time      0.4905
    SETDIJ:  cpu time      1.8498: real time      1.8545
    TRIAL :  cpu time      1.9483: real time      1.9538
    CORREC:  cpu time      3.2814: real time      3.2900
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.7242: real time      7.7452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101950E-02  (-0.1137552E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3493454 magnetization       0.0301447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65546.36429967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.97745783
  PAW double counting   =     84671.86313928   -92106.77083132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.81446799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55047599 eV

  energy without entropy =    -1008.55047599  energy(sigma->0) =    -1008.55047599


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




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


    POTLOK:  cpu time      0.4608: real time      0.4621
    SETDIJ:  cpu time      1.8516: real time      1.8561
    TRIAL :  cpu time      1.9315: real time      1.9370
    CORREC:  cpu time      3.3108: real time      3.3194
    CHARGE:  cpu time      0.1546: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.7101: real time      7.7308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275751E-02  (-0.1011498E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3530532 magnetization       0.0269218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65547.17000857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02076744
  PAW double counting   =     84670.59710145   -92106.09051787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.46762006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55175174 eV

  energy without entropy =    -1008.55175174  energy(sigma->0) =    -1008.55175174


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




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


    POTLOK:  cpu time      0.4654: real time      0.4667
    SETDIJ:  cpu time      1.8623: real time      1.8669
    TRIAL :  cpu time      2.0885: real time      2.0945
    CORREC:  cpu time      3.2908: real time      3.3012
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.8695: real time      7.8926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215906E-02  (-0.8750112E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3582818 magnetization       0.0251763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65547.02288648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.03424594
  PAW double counting   =     84667.06334321   -92102.72403533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.46216087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55296765 eV

  energy without entropy =    -1008.55296765  energy(sigma->0) =    -1008.55296765


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




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


    POTLOK:  cpu time      0.4785: real time      0.4796
    SETDIJ:  cpu time      1.8902: real time      1.8950
    TRIAL :  cpu time      2.0859: real time      2.0918
    CORREC:  cpu time      3.3064: real time      3.3152
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.9150: real time      7.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079012E-02  (-0.1085130E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3704779 magnetization       0.0250662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65546.56486315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.04111071
  PAW double counting   =     84662.33258507   -92097.95921447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.96219068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55404666 eV

  energy without entropy =    -1008.55404666  energy(sigma->0) =    -1008.55404666


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




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


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8584: real time      1.8630
    TRIAL :  cpu time      1.9813: real time      1.9871
    CORREC:  cpu time      3.3367: real time      3.3453
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.7986: real time      7.8192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341091E-02  (-0.8894790E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3844561 magnetization       0.0265120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65546.78326744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.08759103
  PAW double counting   =     84656.10826638   -92091.93679995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.58970365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55538775 eV

  energy without entropy =    -1008.55538775  energy(sigma->0) =    -1008.55538775


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




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


    POTLOK:  cpu time      0.5106: real time      0.5126
    SETDIJ:  cpu time      1.8745: real time      1.8792
    TRIAL :  cpu time      1.9017: real time      1.9071
    CORREC:  cpu time      3.2397: real time      3.2482
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.6839: real time      7.7056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096599E-02  (-0.4834109E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3914020 magnetization       0.0281434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65548.04757849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.17046717
  PAW double counting   =     84651.77917817   -92088.10086365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.91621342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55648435 eV

  energy without entropy =    -1008.55648435  energy(sigma->0) =    -1008.55648435


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




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


    POTLOK:  cpu time      0.4708: real time      0.4720
    SETDIJ:  cpu time      1.8600: real time      1.8646
    TRIAL :  cpu time      2.1683: real time      2.1831
    CORREC:  cpu time      3.3279: real time      3.3366
    CHARGE:  cpu time      0.1580: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.9866: real time      8.0167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5366431E-03  (-0.3630582E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3920256 magnetization       0.0298696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.27479025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.23513197
  PAW double counting   =     84650.26319420   -92086.90383098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.43525180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55702099 eV

  energy without entropy =    -1008.55702099  energy(sigma->0) =    -1008.55702099


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




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


    POTLOK:  cpu time      0.4907: real time      0.4921
    SETDIJ:  cpu time      1.8442: real time      1.8487
    TRIAL :  cpu time      2.0414: real time      2.0470
    CORREC:  cpu time      3.3338: real time      3.3425
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.8644: real time      7.8852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459014E-03  (-0.4429222E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3854026 magnetization       0.0318698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.18361878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.28095863
  PAW double counting   =     84649.46669976   -92086.09093106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.58900131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55736689 eV

  energy without entropy =    -1008.55736689  energy(sigma->0) =    -1008.55736689


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




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


    POTLOK:  cpu time      0.4587: real time      0.4599
    SETDIJ:  cpu time      1.8633: real time      1.8680
    TRIAL :  cpu time      1.9548: real time      1.9605
    CORREC:  cpu time      3.2956: real time      3.3043
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.7264: real time      7.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3798794E-03  (-0.4185974E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3744327 magnetization       0.0331151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.65028020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.30879696
  PAW double counting   =     84648.33037355   -92084.42985293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.67531003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55774677 eV

  energy without entropy =    -1008.55774677  energy(sigma->0) =    -1008.55774677


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




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


    POTLOK:  cpu time      0.4642: real time      0.4655
    SETDIJ:  cpu time      1.8322: real time      1.8368
    TRIAL :  cpu time      1.9515: real time      1.9571
    CORREC:  cpu time      3.1935: real time      3.2020
    CHARGE:  cpu time      0.1843: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      7.6265: real time      7.6474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3248333E-03  (-0.2584532E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3662861 magnetization       0.0331210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.43562545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.30691896
  PAW double counting   =     84647.08640371   -92082.34693791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.72735679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55807161 eV

  energy without entropy =    -1008.55807161  energy(sigma->0) =    -1008.55807161


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




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


    POTLOK:  cpu time      0.5170: real time      0.5182
    SETDIJ:  cpu time      1.8958: real time      1.9004
    TRIAL :  cpu time      1.9659: real time      1.9714
    CORREC:  cpu time      3.3703: real time      3.3792
    CHARGE:  cpu time      0.1837: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      7.9337: real time      7.9548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880746E-03  (-0.2051408E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3614473 magnetization       0.0322904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.03287267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.29324638
  PAW double counting   =     84646.49114298   -92081.14335436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.72494787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55825968 eV

  energy without entropy =    -1008.55825968  energy(sigma->0) =    -1008.55825968


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




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


    POTLOK:  cpu time      0.5320: real time      0.5339
    SETDIJ:  cpu time      1.8343: real time      1.8389
    TRIAL :  cpu time      2.1926: real time      2.1990
    CORREC:  cpu time      3.3348: real time      3.3434
    CHARGE:  cpu time      0.1731: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      8.0679: real time      8.0903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543378E-03  (-0.2090377E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3601641 magnetization       0.0308238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.81104064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.28398712
  PAW double counting   =     84646.64984414   -92080.97053053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.26919998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55841402 eV

  energy without entropy =    -1008.55841402  energy(sigma->0) =    -1008.55841402


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




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


    POTLOK:  cpu time      0.5318: real time      0.5332
    SETDIJ:  cpu time      1.8452: real time      1.8498
    TRIAL :  cpu time      1.9092: real time      1.9147
    CORREC:  cpu time      3.3043: real time      3.3129
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.7453: real time      7.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704969E-03  (-0.1845558E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3624193 magnetization       0.0292630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.91761307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.28538325
  PAW double counting   =     84647.65562288   -92081.94269371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.19780973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55858451 eV

  energy without entropy =    -1008.55858451  energy(sigma->0) =    -1008.55858451


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




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


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      1.8529: real time      1.8575
    TRIAL :  cpu time      1.9226: real time      1.9281
    CORREC:  cpu time      3.2775: real time      3.2861
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.6766: real time      7.6971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549973E-03  (-0.1726481E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3666447 magnetization       0.0278771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.27031077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.29499707
  PAW double counting   =     84649.21787268   -92083.74046546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.61935890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55873951 eV

  energy without entropy =    -1008.55873951  energy(sigma->0) =    -1008.55873951


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




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


    POTLOK:  cpu time      0.5222: real time      0.5236
    SETDIJ:  cpu time      1.8719: real time      1.8766
    TRIAL :  cpu time      2.0033: real time      2.0092
    CORREC:  cpu time      3.4095: real time      3.4184
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.9680: real time      7.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597303E-03  (-0.1751582E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3708688 magnetization       0.0268875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.60022231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.30246889
  PAW double counting   =     84651.04763835   -92085.93156178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.93574826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55889924 eV

  energy without entropy =    -1008.55889924  energy(sigma->0) =    -1008.55889924


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




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


    POTLOK:  cpu time      0.4905: real time      0.4917
    SETDIJ:  cpu time      1.9006: real time      1.9054
    TRIAL :  cpu time      2.0510: real time      2.0568
    CORREC:  cpu time      3.3066: real time      3.3153
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.9018: real time      7.9232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1716799E-03  (-0.2697162E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3665308 magnetization       0.0284727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.62469369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.29666313
  PAW double counting   =     84652.87993137   -92088.08586656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.58363104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55907092 eV

  energy without entropy =    -1008.55907092  energy(sigma->0) =    -1008.55907092


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




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


    POTLOK:  cpu time      0.4654: real time      0.4667
    SETDIJ:  cpu time      1.8503: real time      1.8549
    TRIAL :  cpu time      2.0242: real time      2.0301
    CORREC:  cpu time      3.2471: real time      3.2557
    CHARGE:  cpu time      0.1798: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      7.7678: real time      7.7889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2358975E-03  (-0.2618716E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3684473 magnetization       0.0315667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.80361960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26291687
  PAW double counting   =     84652.23705691   -92087.05401651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.76017035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55930682 eV

  energy without entropy =    -1008.55930682  energy(sigma->0) =    -1008.55930682


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




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


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.8528: real time      1.8573
    TRIAL :  cpu time      1.8912: real time      1.8964
    CORREC:  cpu time      3.2600: real time      3.2686
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6163: real time      7.6368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6924289E-04  (-0.1667218E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3664615 magnetization       0.0306769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.39368576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.27795737
  PAW double counting   =     84653.87907180   -92088.92968778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.95155757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55937606 eV

  energy without entropy =    -1008.55937606  energy(sigma->0) =    -1008.55937606


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




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


    POTLOK:  cpu time      0.4585: real time      0.4597
    SETDIJ:  cpu time      1.8378: real time      1.8423
    TRIAL :  cpu time      1.9345: real time      1.9404
    CORREC:  cpu time      3.3258: real time      3.3345
    CHARGE:  cpu time      0.1916: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time      7.7494: real time      7.7703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667230E-03  (-0.5888720E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3658418 magnetization       0.0299599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.99781786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26299747
  PAW double counting   =     84653.52416959   -92088.41251952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.49489833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55954279 eV

  energy without entropy =    -1008.55954279  energy(sigma->0) =    -1008.55954279


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




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


    POTLOK:  cpu time      0.5374: real time      0.5388
    SETDIJ:  cpu time      1.8782: real time      1.8829
    TRIAL :  cpu time      1.9367: real time      1.9422
    CORREC:  cpu time      3.2887: real time      3.2973
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7946: real time      7.8156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5841481E-04  (-0.3092287E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3660577 magnetization       0.0293169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.89053064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.25891294
  PAW double counting   =     84653.49274273   -92088.34367331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.63557879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55960120 eV

  energy without entropy =    -1008.55960120  energy(sigma->0) =    -1008.55960120


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




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


    POTLOK:  cpu time      0.4586: real time      0.4598
    SETDIJ:  cpu time      1.8389: real time      1.8434
    TRIAL :  cpu time      1.8878: real time      1.8932
    CORREC:  cpu time      3.2648: real time      3.2744
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6033: real time      7.6249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3026756E-04  (-0.2053127E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3663228 magnetization       0.0288242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.97325407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26191754
  PAW double counting   =     84653.70344423   -92088.59741279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.51285225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55963147 eV

  energy without entropy =    -1008.55963147  energy(sigma->0) =    -1008.55963147


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8520: real time      1.8566
    TRIAL :  cpu time      1.9792: real time      1.9851
    CORREC:  cpu time      3.3307: real time      3.3427
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7747: real time      7.7988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062551E-04  (-0.2383968E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3658157 magnetization       0.0283722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.09079755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26614510
  PAW double counting   =     84653.97686143   -92088.92268002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.34770692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55965209 eV

  energy without entropy =    -1008.55965209  energy(sigma->0) =    -1008.55965209


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




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


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8398: real time      1.8443
    TRIAL :  cpu time      2.0229: real time      2.0285
    CORREC:  cpu time      3.2688: real time      3.2776
    CHARGE:  cpu time      0.1582: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.7449: real time      7.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568997E-04  (-0.4351456E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3638134 magnetization       0.0279239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.12467626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26701448
  PAW double counting   =     84654.26256207   -92089.21087941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.31222453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55967778 eV

  energy without entropy =    -1008.55967778  energy(sigma->0) =    -1008.55967778


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




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


    POTLOK:  cpu time      0.4746: real time      0.4758
    SETDIJ:  cpu time      1.8257: real time      1.8303
    TRIAL :  cpu time      1.8794: real time      1.8849
    CORREC:  cpu time      3.2730: real time      3.2817
    CHARGE:  cpu time      0.1542: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6078: real time      7.6286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4615156E-04  (-0.4832209E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3616218 magnetization       0.0279423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.01472856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26208356
  PAW double counting   =     84654.63751675   -92089.49858813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.50453344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55972393 eV

  energy without entropy =    -1008.55972393  energy(sigma->0) =    -1008.55972393


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




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


    POTLOK:  cpu time      0.4555: real time      0.4567
    SETDIJ:  cpu time      1.8549: real time      1.8596
    TRIAL :  cpu time      1.9721: real time      1.9786
    CORREC:  cpu time      3.2781: real time      3.2865
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.7150: real time      7.7366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752519E-04  (-0.6112949E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3594497 magnetization       0.0285950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65549.92120759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.25775513
  PAW double counting   =     84655.10357343   -92089.86408613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.69433218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55977146 eV

  energy without entropy =    -1008.55977146  energy(sigma->0) =    -1008.55977146


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




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


    POTLOK:  cpu time      0.4808: real time      0.4819
    SETDIJ:  cpu time      1.8405: real time      1.8450
    TRIAL :  cpu time      2.0158: real time      2.0218
    CORREC:  cpu time      3.3513: real time      3.3603
    CHARGE:  cpu time      0.1548: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.8441: real time      7.8656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5324198E-04  (-0.2042023E-04)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3589354 magnetization       0.0289369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.01609180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26041809
  PAW double counting   =     84656.05249598   -92090.74351618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.67165667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55982470 eV

  energy without entropy =    -1008.55982470  energy(sigma->0) =    -1008.55982470


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8316: real time      1.8361
    TRIAL :  cpu time      2.0070: real time      2.0130
    CORREC:  cpu time      3.3743: real time      3.3834
    CHARGE:  cpu time      0.1720: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.8491: real time      7.8707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009078E-04  (-0.8647171E-05)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3586817 magnetization       0.0290267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.12054050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26446454
  PAW double counting   =     84656.44609125   -92091.12721026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.58117570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55984479 eV

  energy without entropy =    -1008.55984479  energy(sigma->0) =    -1008.55984479


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




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


    POTLOK:  cpu time      0.4702: real time      0.4714
    SETDIJ:  cpu time      1.8368: real time      1.8413
    TRIAL :  cpu time      2.0274: real time      2.0331
    CORREC:  cpu time      3.4803: real time      3.4894
    EDDIAG:  cpu time      0.5128: real time      0.5143
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.4786: real time      8.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8978328E-05  (-0.8434003E-05)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3583207 magnetization       0.0290198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       967.44516493
  Ewald energy   TEWEN  =     -3920.16348066
  -Hartree energ DENC   =    -65550.15699369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26635390
  PAW double counting   =     84656.53970283   -92091.20486880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.56257388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55985377 eV

  energy without entropy =    -1008.55985377  energy(sigma->0) =    -1008.55985377


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


  average scaling for gradient   0.0617


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.0080       2 -53.6935       3 -53.9329       4 -53.9799       5 -54.1781
       6 -51.6844       7 -52.5170       8 -51.9426       9 -51.7477      10-106.0404
      11-105.6332      12-105.4210      13-105.6332      14-105.6058      15-106.2662
      16-104.8337      17-105.4128      18-105.4354      19-105.8113      20-105.7059
      21-105.1816      22-104.8528      23-106.0235      24 -84.9615      25 -85.4267
      26 -85.0786      27 -85.9668      28 -85.4926      29 -85.2054      30 -85.0250
      31 -85.2091      32 -85.8830      33 -85.5692      34 -84.7872      35 -85.2582
      36 -85.0297      37 -85.3116      38-125.4946      39-125.3629      40-126.0953
      41-123.5525      42-125.2496      43-126.6149      44-125.2561      45-125.4888
      46-125.2515      47-125.6790      48-125.4438      49-124.3679      50-123.9684
      51-126.6282      52-123.6061      53-125.2973      54-125.3284      55-126.4045
      56-125.1254      57-125.6098      58-125.1983      59-123.5335      60-125.0554
      61-126.5255      62-123.8407      63-126.5354      64-125.4864      65-123.5048
      66-126.0801      67-124.2260      68-125.3360      69-125.1667      70-126.4853
      71-125.4363      72-124.9001      73-125.9194      74-125.1464      75-125.5225
      76-125.1596      77-125.1346      78-125.7211      79-125.9945      80-125.0306
      81-125.7560      82-125.6355      83-125.3728      84-125.0651      85-125.4350
      86-125.0291      87-125.0207      88-125.4367      89-125.1098      90-125.0680
      91-125.0260      92-125.1987      93-126.4440      94-125.1897      95-123.7218
      96-125.9966      97-125.4308      98-125.3899      99-123.7950     100-126.5016
     101-123.5974     102-126.2087     103-124.8707     104-125.5263     105-125.1366
     106-126.4644     107-125.9334     108-125.5655     109-125.3407
 
 
 
 E-fermi :   1.6135     XC(G=0):  -6.5261     alpha+bet : -5.9436

 Fermi energy:         1.6134606988

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1326      1.00000
      2    -139.9227      1.00000
      3    -139.8741      1.00000
      4    -139.6372      1.00000
      5    -138.4537      1.00000
      6    -137.8814      1.00000
      7    -137.6807      1.00000
      8    -137.6176      1.00000
      9    -113.3656      1.00000
     10    -107.0907      1.00000
     11    -106.8645      1.00000
     12    -106.8481      1.00000
     13    -106.6350      1.00000
     14    -106.5278      1.00000
     15    -106.4568      1.00000
     16    -106.4557      1.00000
     17    -106.4294      1.00000
     18    -106.2584      1.00000
     19    -106.2440      1.00000
     20    -106.2350      1.00000
     21    -106.0049      1.00000
     22    -105.6769      1.00000
     23    -105.6577      1.00000
     24     -94.3743      1.00000
     25     -94.3631      1.00000
     26     -94.3145      1.00000
     27     -94.1704      1.00000
     28     -94.1551      1.00000
     29     -94.1210      1.00000
     30     -94.1042      1.00000
     31     -94.0910      1.00000
     32     -94.0424      1.00000
     33     -93.8778      1.00000
     34     -93.8669      1.00000
     35     -93.8166      1.00000
     36     -92.6936      1.00000
     37     -92.6668      1.00000
     38     -92.6482      1.00000
     39     -92.1284      1.00000
     40     -92.0868      1.00000
     41     -92.0708      1.00000
     42     -91.9391      1.00000
     43     -91.8777      1.00000
     44     -91.8764      1.00000
     45     -91.8674      1.00000
     46     -91.8143      1.00000
     47     -91.8053      1.00000
     48     -69.3141      1.00000
     49     -69.2694      1.00000
     50     -69.2477      1.00000
     51     -66.8286      1.00000
     52     -66.8180      1.00000
     53     -66.8126      1.00000
     54     -66.6041      1.00000
     55     -66.5975      1.00000
     56     -66.5917      1.00000
     57     -66.5850      1.00000
     58     -66.5785      1.00000
     59     -66.5550      1.00000
     60     -66.3900      1.00000
     61     -66.3647      1.00000
     62     -66.3358      1.00000
     63     -66.2856      1.00000
     64     -66.2594      1.00000
     65     -66.2265      1.00000
     66     -66.1993      1.00000
     67     -66.1977      1.00000
     68     -66.1896      1.00000
     69     -66.1870      1.00000
     70     -66.1826      1.00000
     71     -66.1686      1.00000
     72     -66.1677      1.00000
     73     -66.1667      1.00000
     74     -66.1251      1.00000
     75     -66.0153      1.00000
     76     -65.9989      1.00000
     77     -65.9920      1.00000
     78     -65.9893      1.00000
     79     -65.9833      1.00000
     80     -65.9739      1.00000
     81     -65.9542      1.00000
     82     -65.9374      1.00000
     83     -65.9290      1.00000
     84     -65.7600      1.00000
     85     -65.7369      1.00000
     86     -65.7033      1.00000
     87     -65.4469      1.00000
     88     -65.4278      1.00000
     89     -65.4084      1.00000
     90     -65.3900      1.00000
     91     -65.3592      1.00000
     92     -65.3391      1.00000
     93     -25.5056      1.00000
     94     -25.2119      1.00000
     95     -25.0990      1.00000
     96     -24.9728      1.00000
     97     -24.8735      1.00000
     98     -24.8130      1.00000
     99     -24.7535      1.00000
    100     -24.6166      1.00000
    101     -24.5846      1.00000
    102     -24.4485      1.00000
    103     -24.3582      1.00000
    104     -24.3445      1.00000
    105     -24.2397      1.00000
    106     -24.1021      1.00000
    107     -23.7143      1.00000
    108     -23.3022      1.00000
    109     -23.2412      1.00000
    110     -23.0564      1.00000
    111     -23.0331      1.00000
    112     -22.8874      1.00000
    113     -22.8322      1.00000
    114     -22.7572      1.00000
    115     -22.7384      1.00000
    116     -22.7228      1.00000
    117     -22.5986      1.00000
    118     -22.5449      1.00000
    119     -22.5236      1.00000
    120     -22.4710      1.00000
    121     -22.4197      1.00000
    122     -22.3873      1.00000
    123     -22.3667      1.00000
    124     -22.3071      1.00000
    125     -22.2392      1.00000
    126     -22.1771      1.00000
    127     -22.1360      1.00000
    128     -22.1094      1.00000
    129     -22.1002      1.00000
    130     -22.0773      1.00000
    131     -22.0589      1.00000
    132     -22.0392      1.00000
    133     -22.0059      1.00000
    134     -21.9504      1.00000
    135     -21.9436      1.00000
    136     -21.9419      1.00000
    137     -21.9198      1.00000
    138     -21.9149      1.00000
    139     -21.9008      1.00000
    140     -21.8699      1.00000
    141     -21.8460      1.00000
    142     -21.8170      1.00000
    143     -21.8073      1.00000
    144     -21.7814      1.00000
    145     -21.7523      1.00000
    146     -21.7080      1.00000
    147     -21.6930      1.00000
    148     -21.6551      1.00000
    149     -21.6344      1.00000
    150     -21.6175      1.00000
    151     -21.5806      1.00000
    152     -21.5279      1.00000
    153     -21.3567      1.00000
    154     -20.7370      1.00000
    155     -20.7187      1.00000
    156     -20.6277      1.00000
    157     -20.4838      1.00000
    158     -20.4330      1.00000
    159     -20.0561      1.00000
    160     -19.9354      1.00000
    161     -19.8852      1.00000
    162     -19.8256      1.00000
    163     -19.7197      1.00000
    164     -19.6161      1.00000
    165     -13.8907      1.00000
    166     -13.4572      1.00000
    167     -13.1411      1.00000
    168     -13.0543      1.00000
    169     -12.8158      1.00000
    170     -12.5404      1.00000
    171     -12.2344      1.00000
    172     -12.1604      1.00000
    173     -12.0443      1.00000
    174     -11.9698      1.00000
    175     -11.7839      1.00000
    176     -11.7398      1.00000
    177     -11.6762      1.00000
    178     -11.4575      1.00000
    179     -11.3493      1.00000
    180     -10.7848      1.00000
    181     -10.7299      1.00000
    182     -10.6450      1.00000
    183     -10.5675      1.00000
    184     -10.3906      1.00000
    185     -10.2996      1.00000
    186     -10.2298      1.00000
    187     -10.1671      1.00000
    188     -10.1001      1.00000
    189     -10.0004      1.00000
    190      -9.9804      1.00000
    191      -9.8993      1.00000
    192      -9.8479      1.00000
    193      -9.7667      1.00000
    194      -9.7394      1.00000
    195      -9.6928      1.00000
    196      -9.5564      1.00000
    197      -9.4734      1.00000
    198      -9.4599      1.00000
    199      -9.3652      1.00000
    200      -9.2917      1.00000
    201      -9.2661      1.00000
    202      -9.2048      1.00000
    203      -9.1476      1.00000
    204      -9.1124      1.00000
    205      -9.0501      1.00000
    206      -9.0029      1.00000
    207      -8.9653      1.00000
    208      -8.9210      1.00000
    209      -8.9011      1.00000
    210      -8.8263      1.00000
    211      -8.8067      1.00000
    212      -8.7903      1.00000
    213      -8.7590      1.00000
    214      -8.7067      1.00000
    215      -8.6839      1.00000
    216      -8.5937      1.00000
    217      -8.5565      1.00000
    218      -8.4977      1.00000
    219      -8.4694      1.00000
    220      -8.4101      1.00000
    221      -8.3818      1.00000
    222      -8.3525      1.00000
    223      -8.2678      1.00000
    224      -8.1404      1.00000
    225      -7.9792      1.00000
    226      -7.7349      1.00000
    227      -7.6301      1.00000
    228      -7.5591      1.00000
    229      -7.4320      1.00000
    230      -7.3476      1.00000
    231      -7.3241      1.00000
    232      -7.3075      1.00000
    233      -7.2387      1.00000
    234      -7.1956      1.00000
    235      -7.0882      1.00000
    236      -7.0345      1.00000
    237      -7.0004      1.00000
    238      -6.9182      1.00000
    239      -6.8180      1.00000
    240      -6.7740      1.00000
    241      -6.7359      1.00000
    242      -6.7026      1.00000
    243      -6.6867      1.00000
    244      -6.6413      1.00000
    245      -6.6077      1.00000
    246      -6.5668      1.00000
    247      -6.5347      1.00000
    248      -6.5243      1.00000
    249      -6.5044      1.00000
    250      -6.4915      1.00000
    251      -6.4289      1.00000
    252      -6.4177      1.00000
    253      -6.3926      1.00000
    254      -6.3672      1.00000
    255      -6.3501      1.00000
    256      -6.3264      1.00000
    257      -6.3062      1.00000
    258      -6.2953      1.00000
    259      -6.2326      1.00000
    260      -6.2257      1.00000
    261      -6.1620      1.00000
    262      -6.1167      1.00000
    263      -6.0845      1.00000
    264      -6.0251      1.00000
    265      -6.0111      1.00000
    266      -5.9774      1.00000
    267      -5.9611      1.00000
    268      -5.9557      1.00000
    269      -5.9087      1.00000
    270      -5.8381      1.00000
    271      -5.8373      1.00000
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    417       6.4922      0.00000
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    450       7.4240      0.00000
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    520       9.9096      0.00000
 Fermi energy:         1.6134606988

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1325      1.00000
      2    -139.9227      1.00000
      3    -139.8741      1.00000
      4    -139.6373      1.00000
      5    -138.4535      1.00000
      6    -137.8814      1.00000
      7    -137.6807      1.00000
      8    -137.6176      1.00000
      9    -113.2730      1.00000
     10    -107.0907      1.00000
     11    -106.8645      1.00000
     12    -106.8475      1.00000
     13    -106.6349      1.00000
     14    -106.5278      1.00000
     15    -106.4567      1.00000
     16    -106.4557      1.00000
     17    -106.4294      1.00000
     18    -106.2584      1.00000
     19    -106.2440      1.00000
     20    -106.2350      1.00000
     21    -106.0049      1.00000
     22    -105.6769      1.00000
     23    -105.6577      1.00000
     24     -94.3743      1.00000
     25     -94.3632      1.00000
     26     -94.3146      1.00000
     27     -94.1704      1.00000
     28     -94.1551      1.00000
     29     -94.1210      1.00000
     30     -94.1042      1.00000
     31     -94.0910      1.00000
     32     -94.0424      1.00000
     33     -93.8778      1.00000
     34     -93.8669      1.00000
     35     -93.8166      1.00000
     36     -92.6934      1.00000
     37     -92.6672      1.00000
     38     -92.6483      1.00000
     39     -92.1284      1.00000
     40     -92.0868      1.00000
     41     -92.0708      1.00000
     42     -91.9390      1.00000
     43     -91.8777      1.00000
     44     -91.8764      1.00000
     45     -91.8674      1.00000
     46     -91.8143      1.00000
     47     -91.8053      1.00000
     48     -69.2067      1.00000
     49     -69.1658      1.00000
     50     -69.1420      1.00000
     51     -66.8286      1.00000
     52     -66.8180      1.00000
     53     -66.8126      1.00000
     54     -66.6041      1.00000
     55     -66.5967      1.00000
     56     -66.5917      1.00000
     57     -66.5850      1.00000
     58     -66.5778      1.00000
     59     -66.5542      1.00000
     60     -66.3899      1.00000
     61     -66.3646      1.00000
     62     -66.3357      1.00000
     63     -66.2856      1.00000
     64     -66.2594      1.00000
     65     -66.2264      1.00000
     66     -66.1993      1.00000
     67     -66.1976      1.00000
     68     -66.1896      1.00000
     69     -66.1870      1.00000
     70     -66.1825      1.00000
     71     -66.1686      1.00000
     72     -66.1677      1.00000
     73     -66.1667      1.00000
     74     -66.1251      1.00000
     75     -66.0153      1.00000
     76     -65.9989      1.00000
     77     -65.9920      1.00000
     78     -65.9893      1.00000
     79     -65.9832      1.00000
     80     -65.9739      1.00000
     81     -65.9542      1.00000
     82     -65.9374      1.00000
     83     -65.9290      1.00000
     84     -65.7599      1.00000
     85     -65.7369      1.00000
     86     -65.7033      1.00000
     87     -65.4469      1.00000
     88     -65.4278      1.00000
     89     -65.4084      1.00000
     90     -65.3900      1.00000
     91     -65.3592      1.00000
     92     -65.3390      1.00000
     93     -25.5052      1.00000
     94     -25.2116      1.00000
     95     -25.0969      1.00000
     96     -24.9727      1.00000
     97     -24.8733      1.00000
     98     -24.8129      1.00000
     99     -24.7514      1.00000
    100     -24.6154      1.00000
    101     -24.5829      1.00000
    102     -24.4479      1.00000
    103     -24.3581      1.00000
    104     -24.3445      1.00000
    105     -24.2396      1.00000
    106     -24.1021      1.00000
    107     -23.7143      1.00000
    108     -23.3017      1.00000
    109     -23.2382      1.00000
    110     -23.0558      1.00000
    111     -23.0330      1.00000
    112     -22.8873      1.00000
    113     -22.8320      1.00000
    114     -22.7551      1.00000
    115     -22.7379      1.00000
    116     -22.7203      1.00000
    117     -22.5959      1.00000
    118     -22.5445      1.00000
    119     -22.5228      1.00000
    120     -22.4700      1.00000
    121     -22.4083      1.00000
    122     -22.3844      1.00000
    123     -22.3644      1.00000
    124     -22.3065      1.00000
    125     -22.2392      1.00000
    126     -22.1769      1.00000
    127     -22.1357      1.00000
    128     -22.1092      1.00000
    129     -22.1000      1.00000
    130     -22.0771      1.00000
    131     -22.0586      1.00000
    132     -22.0384      1.00000
    133     -22.0053      1.00000
    134     -21.9504      1.00000
    135     -21.9428      1.00000
    136     -21.9406      1.00000
    137     -21.9196      1.00000
    138     -21.9146      1.00000
    139     -21.9005      1.00000
    140     -21.8682      1.00000
    141     -21.8457      1.00000
    142     -21.8152      1.00000
    143     -21.8065      1.00000
    144     -21.7813      1.00000
    145     -21.7522      1.00000
    146     -21.7080      1.00000
    147     -21.6930      1.00000
    148     -21.6542      1.00000
    149     -21.6305      1.00000
    150     -21.6174      1.00000
    151     -21.5806      1.00000
    152     -21.5279      1.00000
    153     -21.3080      1.00000
    154     -20.7369      1.00000
    155     -20.6832      1.00000
    156     -20.6277      1.00000
    157     -20.4838      1.00000
    158     -20.4282      1.00000
    159     -20.0561      1.00000
    160     -19.9351      1.00000
    161     -19.8852      1.00000
    162     -19.8256      1.00000
    163     -19.7197      1.00000
    164     -19.6161      1.00000
    165     -13.8903      1.00000
    166     -13.4543      1.00000
    167     -13.1406      1.00000
    168     -13.0541      1.00000
    169     -12.8152      1.00000
    170     -12.5395      1.00000
    171     -12.2328      1.00000
    172     -12.1588      1.00000
    173     -12.0437      1.00000
    174     -11.9694      1.00000
    175     -11.7834      1.00000
    176     -11.7395      1.00000
    177     -11.6761      1.00000
    178     -11.4574      1.00000
    179     -11.3491      1.00000
    180     -10.7831      1.00000
    181     -10.7284      1.00000
    182     -10.6447      1.00000
    183     -10.5673      1.00000
    184     -10.3890      1.00000
    185     -10.2985      1.00000
    186     -10.2274      1.00000
    187     -10.1662      1.00000
    188     -10.0988      1.00000
    189      -9.9990      1.00000
    190      -9.9801      1.00000
    191      -9.8982      1.00000
    192      -9.8474      1.00000
    193      -9.7645      1.00000
    194      -9.7383      1.00000
    195      -9.6921      1.00000
    196      -9.5556      1.00000
    197      -9.4729      1.00000
    198      -9.4591      1.00000
    199      -9.3644      1.00000
    200      -9.2915      1.00000
    201      -9.2653      1.00000
    202      -9.2041      1.00000
    203      -9.1468      1.00000
    204      -9.1119      1.00000
    205      -9.0496      1.00000
    206      -9.0016      1.00000
    207      -8.9649      1.00000
    208      -8.9206      1.00000
    209      -8.9006      1.00000
    210      -8.8257      1.00000
    211      -8.8066      1.00000
    212      -8.7901      1.00000
    213      -8.7587      1.00000
    214      -8.7047      1.00000
    215      -8.6837      1.00000
    216      -8.5934      1.00000
    217      -8.5560      1.00000
    218      -8.4969      1.00000
    219      -8.4687      1.00000
    220      -8.4089      1.00000
    221      -8.3812      1.00000
    222      -8.3512      1.00000
    223      -8.2664      1.00000
    224      -8.1403      1.00000
    225      -7.9621      1.00000
    226      -7.7338      1.00000
    227      -7.6175      1.00000
    228      -7.5587      1.00000
    229      -7.4307      1.00000
    230      -7.3469      1.00000
    231      -7.3203      1.00000
    232      -7.3037      1.00000
    233      -7.2330      1.00000
    234      -7.1858      1.00000
    235      -7.0855      1.00000
    236      -7.0339      1.00000
    237      -6.9994      1.00000
    238      -6.9178      1.00000
    239      -6.8173      1.00000
    240      -6.7675      1.00000
    241      -6.7336      1.00000
    242      -6.6943      1.00000
    243      -6.6770      1.00000
    244      -6.6401      1.00000
    245      -6.6033      1.00000
    246      -6.5660      1.00000
    247      -6.5341      1.00000
    248      -6.5239      1.00000
    249      -6.5019      1.00000
    250      -6.4900      1.00000
    251      -6.4284      1.00000
    252      -6.4175      1.00000
    253      -6.3921      1.00000
    254      -6.3666      1.00000
    255      -6.3493      1.00000
    256      -6.3247      1.00000
    257      -6.3050      1.00000
    258      -6.2946      1.00000
    259      -6.2321      1.00000
    260      -6.2225      1.00000
    261      -6.1590      1.00000
    262      -6.1157      1.00000
    263      -6.0837      1.00000
    264      -6.0228      1.00000
    265      -6.0102      1.00000
    266      -5.9765      1.00000
    267      -5.9581      1.00000
    268      -5.9547      1.00000
    269      -5.9083      1.00000
    270      -5.8372      1.00000
    271      -5.8367      1.00000
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    273      -5.7660      1.00000
    274      -5.7387      1.00000
    275      -5.6960      1.00000
    276      -5.6638      1.00000
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    278      -5.5696      1.00000
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    280      -5.4942      1.00000
    281      -5.4562      1.00000
    282      -5.4392      1.00000
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    286      -5.3305      1.00000
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    290      -5.2649      1.00000
    291      -5.2542      1.00000
    292      -5.2308      1.00000
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    294      -5.1889      1.00000
    295      -5.1704      1.00000
    296      -5.1422      1.00000
    297      -5.1110      1.00000
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    299      -5.0640      1.00000
    300      -5.0545      1.00000
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    304      -4.9981      1.00000
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    313      -4.7573      1.00000
    314      -4.6568      1.00000
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    318      -4.5622      1.00000
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    335      -4.0520      1.00000
    336      -4.0362      1.00000
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    338      -3.9838      1.00000
    339      -3.9723      1.00000
    340      -3.9504      1.00000
    341      -3.9311      1.00000
    342      -3.9132      1.00000
    343      -3.8918      1.00000
    344      -3.8813      1.00000
    345      -3.8699      1.00000
    346      -3.8532      1.00000
    347      -3.8237      1.00000
    348      -3.8106      1.00000
    349      -3.7995      1.00000
    350      -3.7703      1.00000
    351      -3.7600      1.00000
    352      -3.6917      1.00000
    353      -3.6638      1.00000
    354      -3.6489      1.00000
    355      -3.6306      1.00000
    356      -3.5696      1.00000
    357      -3.5397      1.00000
    358      -3.5260      1.00000
    359      -3.5145      1.00000
    360      -3.4901      1.00000
    361      -3.4524      1.00000
    362      -3.4390      1.00000
    363      -3.4233      1.00000
    364      -3.3717      1.00000
    365      -3.3351      1.00000
    366      -3.3058      1.00000
    367      -3.2558      1.00000
    368      -3.2421      1.00000
    369      -3.2152      1.00000
    370      -3.1571      1.00000
    371      -3.0842      1.00000
    372      -2.9721      1.00000
    373      -2.8602      1.00000
    374      -2.7397      1.00000
    375      -2.7173      1.00000
    376      -2.6122      1.00000
    377      -2.5854      1.00000
    378      -2.5600      1.00000
    379      -2.2567      1.00000
    380      -2.1728      1.00000
    381       0.2121      1.00000
    382       0.2377      1.00000
    383       0.2591      1.00000
    384       0.2907      1.00000
    385       0.4930      1.00000
    386       2.4723      0.00000
    387       3.4664      0.00000
    388       4.1166      0.00000
    389       4.1859      0.00000
    390       4.5449      0.00000
    391       4.6988      0.00000
    392       4.7260      0.00000
    393       4.8170      0.00000
    394       4.8962      0.00000
    395       5.1208      0.00000
    396       5.2172      0.00000
    397       5.3002      0.00000
    398       5.3259      0.00000
    399       5.3870      0.00000
    400       5.4027      0.00000
    401       5.5503      0.00000
    402       5.5626      0.00000
    403       5.6263      0.00000
    404       5.6526      0.00000
    405       5.6989      0.00000
    406       5.7927      0.00000
    407       6.0246      0.00000
    408       6.0690      0.00000
    409       6.1228      0.00000
    410       6.1777      0.00000
    411       6.1929      0.00000
    412       6.3414      0.00000
    413       6.3902      0.00000
    414       6.4042      0.00000
    415       6.4309      0.00000
    416       6.4961      0.00000
    417       6.5198      0.00000
    418       6.5558      0.00000
    419       6.5897      0.00000
    420       6.6047      0.00000
    421       6.6404      0.00000
    422       6.6542      0.00000
    423       6.7068      0.00000
    424       6.7492      0.00000
    425       6.7965      0.00000
    426       6.8064      0.00000
    427       6.8426      0.00000
    428       6.8627      0.00000
    429       6.8755      0.00000
    430       6.8938      0.00000
    431       6.9194      0.00000
    432       6.9622      0.00000
    433       6.9640      0.00000
    434       7.0197      0.00000
    435       7.0434      0.00000
    436       7.0559      0.00000
    437       7.0696      0.00000
    438       7.1240      0.00000
    439       7.1386      0.00000
    440       7.1597      0.00000
    441       7.1835      0.00000
    442       7.2051      0.00000
    443       7.2599      0.00000
    444       7.2794      0.00000
    445       7.2881      0.00000
    446       7.3066      0.00000
    447       7.3696      0.00000
    448       7.3974      0.00000
    449       7.4229      0.00000
    450       7.4391      0.00000
    451       7.4549      0.00000
    452       7.5169      0.00000
    453       7.5285      0.00000
    454       7.5785      0.00000
    455       7.5888      0.00000
    456       7.6028      0.00000
    457       7.6328      0.00000
    458       7.6616      0.00000
    459       7.7155      0.00000
    460       7.7360      0.00000
    461       7.7387      0.00000
    462       7.7801      0.00000
    463       7.8060      0.00000
    464       7.8311      0.00000
    465       7.8473      0.00000
    466       7.8835      0.00000
    467       7.9131      0.00000
    468       7.9171      0.00000
    469       7.9363      0.00000
    470       7.9753      0.00000
    471       7.9935      0.00000
    472       8.0122      0.00000
    473       8.0794      0.00000
    474       8.0978      0.00000
    475       8.1283      0.00000
    476       8.1495      0.00000
    477       8.1576      0.00000
    478       8.2106      0.00000
    479       8.2190      0.00000
    480       8.2630      0.00000
    481       8.2931      0.00000
    482       8.3244      0.00000
    483       8.3552      0.00000
    484       8.3801      0.00000
    485       8.4174      0.00000
    486       8.4483      0.00000
    487       8.4798      0.00000
    488       8.5229      0.00000
    489       8.5420      0.00000
    490       8.5788      0.00000
    491       8.6210      0.00000
    492       8.6995      0.00000
    493       8.7135      0.00000
    494       8.7646      0.00000
    495       8.7710      0.00000
    496       8.8098      0.00000
    497       8.8482      0.00000
    498       8.8847      0.00000
    499       8.9002      0.00000
    500       8.9233      0.00000
    501       8.9674      0.00000
    502       8.9849      0.00000
    503       9.0292      0.00000
    504       9.0508      0.00000
    505       9.0659      0.00000
    506       9.1277      0.00000
    507       9.1569      0.00000
    508       9.1816      0.00000
    509       9.2619      0.00000
    510       9.3083      0.00000
    511       9.3478      0.00000
    512       9.4212      0.00000
    513       9.4634      0.00000
    514       9.4971      0.00000
    515       9.5523      0.00000
    516       9.5727      0.00000
    517       9.6488      0.00000
    518       9.7097      0.00000
    519       9.8198      0.00000
    520       9.9214      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.980  15.935 -16.235   0.018   0.006  -0.025   0.017   0.005
 15.935   3.731  -6.565  -0.010   0.000   0.007  -0.010   0.001
-16.235  -6.565  15.477   0.014  -0.002  -0.009   0.004  -0.000
  0.018  -0.010   0.014 -72.810  -0.017  -0.013 -63.487  -0.015
  0.006   0.000  -0.002  -0.017 -72.853   0.005  -0.015 -63.525
 -0.025   0.007  -0.009  -0.013   0.005 -72.837  -0.011   0.005
  0.017  -0.010   0.004 -63.487  -0.015  -0.011 -55.412  -0.012
  0.005   0.001  -0.000  -0.015 -63.525   0.005  -0.012 -55.444
 -0.021   0.006  -0.006  -0.011   0.005 -63.511  -0.009   0.004
  0.044   0.015  -0.055   8.840  -0.005  -0.008   5.225  -0.002
 -0.003  -0.003   0.011  -0.005   8.826   0.001  -0.002   5.222
 -0.024  -0.004   0.009  -0.008   0.001   8.833  -0.001  -0.001
 -0.017   0.002  -0.039  -0.021  -0.002   0.022  -0.015  -0.002
 -0.019   0.001  -0.014   0.006   0.024  -0.002   0.007   0.021
 -0.020   0.002  -0.023  -0.012   0.002   0.012  -0.008   0.002
  0.006   0.000   0.006  -0.002  -0.022   0.005  -0.002  -0.019
 -0.017   0.000  -0.022  -0.022  -0.001  -0.021  -0.017  -0.001
 -0.004  -0.010   0.061   0.030  -0.003  -0.027   0.024  -0.002
  0.008  -0.005   0.024   0.003  -0.019  -0.003   0.002  -0.020
  0.005  -0.007   0.038   0.020  -0.005  -0.014   0.018  -0.003
 -0.001   0.002  -0.012  -0.003   0.016  -0.002  -0.002   0.015
  0.001  -0.006   0.038   0.027  -0.003   0.010   0.025  -0.002
  0.014   0.027  -0.013  -0.035   0.007   0.035  -0.033   0.007
  0.000   0.012  -0.008  -0.013   0.019   0.007  -0.014   0.016
  0.005   0.017  -0.010  -0.030   0.005   0.015  -0.029   0.005
 -0.003  -0.006   0.003   0.007  -0.011  -0.003   0.007  -0.009
  0.009   0.018  -0.011  -0.035   0.005  -0.002  -0.034   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.001
  0.006   0.001  -0.016  -0.001  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.003  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.020   0.015   0.001
  0.005   0.005  -0.000   0.011   0.012   0.003   0.008   0.012
 -0.008  -0.008   0.000  -0.004   0.019   0.009  -0.001   0.018
  0.005   0.005  -0.001   0.004   0.015  -0.004   0.003   0.015
  0.003   0.004   0.000   0.009  -0.010   0.004   0.006  -0.009
  0.004   0.004  -0.000  -0.002   0.011  -0.011  -0.003   0.011
  0.008   0.010   0.001   0.023  -0.009  -0.006   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.944  15.904 -16.240   0.002   0.009  -0.014   0.000   0.008
 15.904   3.755  -6.493  -0.000  -0.002   0.000   0.001  -0.002
-16.240  -6.493  15.890  -0.032   0.007   0.015  -0.019   0.004
  0.002  -0.000  -0.032 -72.763  -0.006   0.012 -63.443  -0.009
  0.009  -0.002   0.007  -0.006 -72.767   0.003  -0.009 -63.461
 -0.014   0.000   0.015   0.012   0.003 -72.760   0.002   0.004
  0.000   0.001  -0.019 -63.443  -0.009   0.002 -55.368  -0.010
  0.008  -0.002   0.004  -0.009 -63.461   0.004  -0.010 -55.394
 -0.012  -0.001   0.007   0.002   0.004 -63.451  -0.004   0.005
 -0.010  -0.004   0.039   8.754   0.030   0.084   5.143   0.033
  0.008   0.001  -0.005   0.030   8.889  -0.015   0.033   5.294
  0.006   0.007  -0.033   0.084  -0.015   8.859   0.092  -0.017
  0.007  -0.044   0.050  -0.006  -0.004   0.015  -0.006  -0.004
 -0.009  -0.016   0.019   0.012   0.025  -0.004   0.011   0.025
 -0.007  -0.026   0.030  -0.002  -0.000   0.006  -0.003  -0.001
  0.005   0.008  -0.010  -0.004  -0.021   0.006  -0.004  -0.020
 -0.002  -0.027   0.032  -0.014  -0.003  -0.025  -0.014  -0.003
 -0.071   0.022   0.094   0.003   0.002  -0.009   0.003   0.001
 -0.018   0.007   0.036  -0.007  -0.012   0.002  -0.006  -0.010
 -0.034   0.012   0.058   0.002  -0.003  -0.003   0.002  -0.003
  0.009  -0.004  -0.019   0.002   0.010  -0.005   0.001   0.008
 -0.040   0.014   0.058   0.005   0.001   0.013   0.005   0.001
  0.129   0.055  -0.025   0.020  -0.000  -0.023   0.021   0.000
  0.044   0.022  -0.012   0.008  -0.023  -0.000   0.006  -0.025
  0.072   0.035  -0.017   0.016   0.008  -0.009   0.015   0.009
 -0.023  -0.012   0.006  -0.000   0.012   0.007   0.000   0.014
  0.079   0.036  -0.017   0.028  -0.000   0.008   0.028   0.000
 -0.001   0.000   0.003  -0.014   0.000  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.003  -0.028  -0.006   0.012  -0.020  -0.005
 -0.002  -0.001   0.002   0.013  -0.015  -0.007   0.010  -0.011
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.003
 -0.002  -0.001   0.002   0.013  -0.012   0.001   0.009  -0.009
 -0.003  -0.002  -0.002   0.042  -0.005  -0.026   0.030  -0.003
  0.001   0.002   0.001   0.015  -0.001   0.008   0.021  -0.001
  0.005   0.001   0.002  -0.029   0.015   0.023  -0.030   0.023
 -0.007  -0.001  -0.005   0.052   0.004  -0.024   0.058   0.007
  0.005   0.001   0.002  -0.029   0.019   0.016  -0.031   0.025
  0.003  -0.000   0.002  -0.024  -0.001   0.020  -0.026  -0.004
  0.004   0.001   0.002  -0.025   0.014   0.004  -0.027   0.018
  0.006  -0.002   0.007  -0.080   0.014   0.049  -0.087   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.006   0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.111  -0.001  -0.136   0.014   0.017   0.145  -0.016  -0.017  -0.005   0.001   0.001   0.200   0.087   0.128  -0.046
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.136   0.002   2.509  -0.100  -0.265  -0.559   0.107   0.283   0.015  -0.003  -0.007   0.057   0.056   0.061  -0.030
  0.000   0.014  -0.000  -0.100   2.039   0.048   0.107  -0.059  -0.050  -0.003   0.003   0.001  -0.038   0.038  -0.034  -0.041
  0.000   0.017  -0.001  -0.265   0.048   2.170   0.283  -0.050  -0.199  -0.007   0.001   0.006  -0.053  -0.028  -0.012   0.011
 -0.000   0.145  -0.002  -0.559   0.107   0.283   0.618  -0.113  -0.302  -0.016   0.003   0.008  -0.062  -0.061  -0.066   0.033
 -0.000  -0.016   0.000   0.107  -0.059  -0.050  -0.113   0.086   0.053   0.003  -0.002  -0.001   0.041  -0.042   0.037   0.045
 -0.000  -0.017   0.001   0.283  -0.050  -0.199  -0.302   0.053   0.236   0.008  -0.001  -0.006   0.058   0.031   0.013  -0.012
  0.000  -0.005   0.000   0.015  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.001  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.006   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.200  -0.000   0.057  -0.038  -0.053  -0.062   0.041   0.058   0.002  -0.001  -0.001   1.954  -0.015  -0.030   0.009
  0.000   0.087  -0.000   0.056   0.038  -0.028  -0.061  -0.042   0.031   0.002   0.002  -0.001  -0.015   1.991  -0.012   0.005
  0.000   0.128  -0.000   0.061  -0.034  -0.012  -0.066   0.037   0.013   0.002  -0.001  -0.000  -0.030  -0.012   1.979   0.003
 -0.000  -0.046   0.000  -0.030  -0.041   0.011   0.033   0.045  -0.012  -0.001  -0.002   0.000   0.009   0.005   0.003   1.999
  0.000   0.135  -0.000   0.038  -0.028  -0.064  -0.041   0.031   0.070   0.001  -0.001  -0.002  -0.035  -0.010  -0.019   0.005
  0.001  -0.013  -0.000  -0.036   0.007   0.023   0.039  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.012   0.024  -0.004  -0.013  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.002   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.005  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.006   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.005   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.024   0.004   0.013   0.020  -0.004  -0.010  -0.000   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.715  -0.001  -0.377   0.069   0.178   0.411  -0.075  -0.194  -0.012   0.002   0.005  -0.194  -0.073  -0.118   0.037
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.377   0.001   0.181  -0.033  -0.079  -0.204   0.038   0.092   0.005  -0.001  -0.002   0.087   0.034   0.070  -0.012
  0.000   0.069  -0.000  -0.033   0.011   0.015   0.038  -0.010  -0.017  -0.001   0.000   0.000  -0.013  -0.055   0.003   0.028
  0.000   0.178  -0.000  -0.079   0.015   0.046   0.092  -0.017  -0.050  -0.002   0.000   0.001  -0.081  -0.010  -0.031   0.014
  0.000   0.411  -0.001  -0.204   0.038   0.092   0.230  -0.044  -0.107  -0.007   0.001   0.003  -0.095  -0.037  -0.076   0.013
 -0.000  -0.075   0.000   0.038  -0.010  -0.017  -0.044   0.008   0.020   0.001  -0.000  -0.001   0.014   0.060  -0.003  -0.030
 -0.000  -0.194   0.001   0.092  -0.017  -0.050  -0.107   0.020   0.054   0.003  -0.001  -0.002   0.088   0.011   0.034  -0.015
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.005  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.001
 -0.001  -0.194   0.001   0.087  -0.013  -0.081  -0.095   0.014   0.088   0.003  -0.000  -0.003   0.040   0.017   0.028  -0.008
 -0.000  -0.073   0.001   0.034  -0.055  -0.010  -0.037   0.060   0.011   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.118   0.001   0.070   0.003  -0.031  -0.076  -0.003   0.034   0.003   0.000  -0.001   0.028   0.011   0.013  -0.006
  0.000   0.037  -0.000  -0.012   0.028   0.014   0.013  -0.030  -0.015  -0.000   0.001   0.001  -0.008  -0.003  -0.006  -0.002
 -0.000  -0.119   0.001   0.092  -0.009   0.011  -0.100   0.009  -0.012   0.004  -0.000   0.000   0.029   0.010   0.017  -0.006
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.008  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.003  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.000  -0.004   0.000  -0.001  -0.002   0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.001  -0.002   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000   0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2698: real time      0.2705
    STRESS:  cpu time      2.8310: real time      2.8385
    FORCOR:  cpu time      0.4264: real time      0.4276
    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   967.44516   967.44516   967.44516
  Ewald   -1108.00807  -212.27484 -2600.21955  1078.09362   212.47293   495.40214
  Hartree 22052.07639 22815.87055 20682.23869  1039.43553   134.69929   436.10444
  E(xc)   -4581.77012 -4581.89186 -4581.17128     0.33713    -0.22121     0.32946
  Local  -36307.63718-37962.66943-33444.36548 -2125.25483  -338.43864  -928.58562
  n-local   426.27939   429.09095   419.02576    -2.41419    12.10203     1.57831
  augment  3760.82698  3759.61387  3762.56646     2.01685    -0.32637     0.45878
  Kinetic 14793.27104 14786.63994 14802.75681     7.19397   -13.87340    -4.12603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.48359     1.82434     8.27657    -0.59192     6.41464     1.16148
  in kB       1.68176     1.23535     5.60447    -0.40082     4.34366     0.78650
  external pressure =        2.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2366.06
      direct lattice vectors                 reciprocal lattice vectors
    13.748965455  0.082588519  0.008631075     0.072481593  0.041840035 -0.000281669
    -6.807665220 11.793603052  0.050905309    -0.000507316  0.084500751 -0.000431312
     0.013617136  0.074306373 14.541776371    -0.000041245 -0.000320639  0.068769067

  length of vectors
    13.749216212 13.617487655 14.541972593     0.083691393  0.084503375  0.068769826


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.838E+03 0.435E+03   -.123E+04 0.845E+03 -.435E+03   0.283E+01 -.717E+01 0.298E+00
   -.191E+03 0.161E+03 -.207E+03   0.195E+03 -.156E+03 0.209E+03   -.392E+01 -.592E+01 -.192E+01
   -.240E+03 0.159E+03 -.169E+03   0.245E+03 -.151E+03 0.172E+03   -.585E+01 -.795E+01 -.261E+01
   0.254E+03 -.185E+03 0.105E+03   -.259E+03 0.177E+03 -.107E+03   0.540E+01 0.844E+01 0.224E+01
   -.167E+02 -.214E+03 0.276E+03   0.146E+02 0.208E+03 -.279E+03   0.209E+01 0.574E+01 0.298E+01
   0.275E+03 -.166E+03 0.178E+03   -.278E+03 0.158E+03 -.176E+03   0.324E+01 0.796E+01 -.173E+01
   0.103E+03 0.176E+03 0.405E+03   -.105E+03 -.182E+03 -.405E+03   0.138E+01 0.591E+01 -.477E+00
   -.302E+03 0.913E+02 -.260E+03   0.305E+03 -.856E+02 0.257E+03   -.289E+01 -.598E+01 0.283E+01
   -.234E+03 0.165E+03 -.251E+03   0.237E+03 -.158E+03 0.249E+03   -.322E+01 -.781E+01 0.172E+01
   -.186E+03 -.128E+03 0.138E+03   0.185E+03 0.126E+03 -.137E+03   0.763E+00 0.161E+01 -.903E+00
   0.289E+03 -.374E+02 0.165E+03   -.288E+03 0.368E+02 -.165E+03   -.671E+00 0.688E+00 -.104E+01
   -.677E+02 0.186E+03 0.163E+03   0.639E+02 -.190E+03 -.166E+03   0.398E+01 0.346E+01 0.350E+01
   -.281E+03 0.379E+02 -.125E+03   0.281E+03 -.378E+02 0.125E+03   -.393E+00 0.468E-01 0.443E+00
   0.790E+02 -.122E+03 -.690E+02   -.757E+02 0.123E+03 0.720E+02   -.345E+01 -.185E+01 -.320E+01
   0.190E+03 0.109E+03 -.853E+02   -.188E+03 -.108E+03 0.842E+02   -.152E+01 -.929E+00 0.107E+01
   -.221E+02 0.289E+03 0.112E+03   0.161E+02 -.287E+03 -.115E+03   0.592E+01 -.233E+01 0.294E+01
   -.243E+03 -.236E+03 0.975E+02   0.247E+03 0.232E+03 -.902E+02   -.399E+01 0.332E+01 -.747E+01
   -.214E+03 -.143E+03 0.279E+03   0.217E+03 0.143E+03 -.271E+03   -.268E+01 0.363E+00 -.736E+01
   -.537E+01 0.361E+03 0.264E+03   0.517E+01 -.354E+03 -.264E+03   0.217E+00 -.681E+01 0.873E+00
   -.634E+01 -.345E+03 -.236E+03   0.837E+01 0.337E+03 0.238E+03   -.211E+01 0.830E+01 -.179E+01
   0.237E+03 0.150E+03 -.279E+03   -.240E+03 -.149E+03 0.272E+03   0.273E+01 -.718E+00 0.788E+01
   0.493E+02 -.284E+03 -.196E+03   -.436E+02 0.282E+03 0.200E+03   -.575E+01 0.211E+01 -.356E+01
   0.111E+03 0.353E+03 -.374E+03   -.113E+03 -.349E+03 0.371E+03   0.169E+01 -.454E+01 0.328E+01
   -.707E+01 -.911E+02 -.609E+02   0.702E+01 0.918E+02 0.609E+02   0.360E+00 -.434E-01 -.978E+00
   -.157E+02 -.126E+03 -.122E+03   0.159E+02 0.124E+03 0.126E+03   -.253E+00 0.736E+00 -.502E+01
   0.149E+03 0.363E+02 -.109E+03   -.153E+03 -.369E+02 0.106E+03   0.321E+01 0.992E+00 0.368E+01
   0.133E+03 0.382E+02 -.873E+02   -.135E+03 -.373E+02 0.833E+02   0.218E+01 -.939E+00 0.586E+01
   0.801E+02 -.308E+02 -.376E+02   -.782E+02 0.327E+02 0.345E+02   -.108E+01 -.133E+01 0.239E+01
   -.777E+02 -.151E+03 -.153E+03   0.788E+02 0.151E+03 0.158E+03   -.228E+01 0.118E+01 -.380E+01
   -.948E+02 0.812E+02 -.672E+02   0.941E+02 -.810E+02 0.669E+02   0.371E-01 -.154E+01 0.712E+00
   0.254E+02 0.155E+03 0.266E+02   -.267E+02 -.154E+03 -.306E+02   0.208E+01 -.244E+00 0.447E+01
   -.134E+03 -.407E+02 0.500E+02   0.136E+03 0.390E+02 -.463E+02   -.239E+01 0.152E+01 -.542E+01
   0.230E+02 0.119E+03 0.122E+03   -.228E+02 -.118E+03 -.126E+03   -.282E+01 -.911E+00 0.592E+01
   0.183E+02 0.103E+03 0.875E+02   -.184E+02 -.104E+03 -.876E+02   0.681E+00 0.307E+00 0.396E+00
   -.158E+03 -.424E+02 0.116E+03   0.161E+03 0.430E+02 -.113E+03   -.248E+01 0.583E-01 -.405E+01
   0.935E+02 -.729E+02 0.904E+02   -.929E+02 0.727E+02 -.902E+02   0.102E+00 0.868E+00 -.150E+01
   -.104E+03 0.112E+02 0.752E+02   0.102E+03 -.130E+02 -.726E+02   0.797E+00 0.173E+01 -.439E+01
   -.154E+03 0.237E+02 -.211E+03   0.157E+03 -.491E+02 0.226E+03   -.318E+01 0.249E+02 -.148E+02
   -.133E+03 0.261E+01 -.292E+03   0.133E+03 -.312E+02 0.308E+03   -.708E+00 0.290E+02 -.156E+02
   0.182E+03 -.136E+03 -.330E+03   -.175E+03 0.148E+03 0.356E+03   -.743E+01 -.120E+02 -.262E+02
   -.225E+03 -.234E+02 0.201E+03   0.247E+03 0.249E+02 -.208E+03   -.215E+02 -.163E+01 0.658E+01
   0.163E+03 -.176E+02 0.120E+03   -.167E+03 0.451E+02 -.133E+03   0.322E+01 -.282E+02 0.128E+02
   0.154E+03 -.145E+03 -.285E+03   -.144E+03 0.161E+03 0.307E+03   -.103E+02 -.155E+02 -.222E+02
   -.741E+02 -.131E+03 0.138E+03   0.101E+03 0.120E+03 -.139E+03   -.269E+02 0.104E+02 0.105E+01
   0.348E+02 -.215E+03 -.249E+03   -.139E+02 0.233E+03 0.269E+03   -.216E+02 -.179E+02 -.194E+02
   0.166E+03 -.191E+02 0.243E+03   -.169E+03 0.436E+02 -.260E+03   0.310E+01 -.242E+02 0.166E+02
   0.129E+03 -.117E+02 0.310E+03   -.130E+03 0.413E+02 -.326E+03   0.144E+01 -.291E+02 0.162E+02
   -.234E+03 0.474E+02 -.359E+03   0.238E+03 -.743E+02 0.377E+03   -.437E+01 0.266E+02 -.182E+02
   -.250E+03 0.696E+02 0.145E+03   0.270E+03 -.678E+02 -.142E+03   -.207E+02 -.163E+01 -.298E+01
   0.210E+03 -.276E+02 -.180E+03   -.229E+03 0.251E+02 0.181E+03   0.192E+02 0.264E+01 -.136E+01
   -.149E+03 0.126E+03 0.233E+03   0.139E+03 -.142E+03 -.253E+03   0.102E+02 0.152E+02 0.211E+02
   0.247E+03 0.222E+02 -.261E+03   -.268E+03 -.235E+02 0.269E+03   0.215E+02 0.147E+01 -.792E+01
   -.483E+02 0.203E+03 0.272E+03   0.283E+02 -.219E+03 -.294E+03   0.208E+02 0.156E+02 0.218E+02
   0.900E+02 0.154E+03 -.108E+03   -.119E+03 -.145E+03 0.109E+03   0.291E+02 -.799E+01 -.405E+00
   -.223E+03 0.128E+03 0.357E+03   0.216E+03 -.140E+03 -.383E+03   0.729E+01 0.122E+02 0.267E+02
   -.170E+03 -.279E+03 0.102E+03   0.163E+03 0.310E+03 -.956E+02   0.667E+01 -.316E+02 -.671E+01
   -.167E+03 -.314E+03 0.441E+02   0.159E+03 0.348E+03 -.387E+02   0.788E+01 -.328E+02 -.507E+01
   0.408E+03 -.589E+02 -.150E+02   -.435E+03 0.451E+02 0.290E+02   0.275E+02 0.138E+02 -.141E+02
   -.202E+03 0.313E+03 -.172E+03   0.214E+03 -.325E+03 0.184E+03   -.123E+02 0.122E+02 -.118E+02
   -.192E+03 -.369E+03 0.497E+02   0.179E+03 0.399E+03 -.511E+02   0.141E+02 -.314E+02 0.899E+00
   0.385E+03 -.201E+03 -.142E+02   -.412E+03 0.200E+03 0.302E+02   0.267E+02 0.444E+00 -.162E+02
   -.201E+03 0.233E+03 -.148E+03   0.210E+03 -.243E+03 0.159E+03   -.929E+01 0.999E+01 -.111E+02
   0.300E+03 -.281E+03 0.498E+02   -.329E+03 0.281E+03 -.340E+02   0.291E+02 -.729E+00 -.153E+02
   -.587E+02 0.272E+03 0.481E+02   0.790E+02 -.275E+03 -.332E+02   -.200E+02 0.247E+01 -.146E+02
   0.221E+03 -.307E+03 0.143E+03   -.233E+03 0.319E+03 -.155E+03   0.120E+02 -.122E+02 0.119E+02
   -.393E+03 0.210E+03 -.366E+02   0.423E+03 -.208E+03 0.247E+02   -.301E+02 -.219E+01 0.120E+02
   0.177E+03 -.879E+02 0.218E+03   -.187E+03 0.937E+02 -.227E+03   0.989E+01 -.562E+01 0.968E+01
   0.597E+02 -.291E+03 -.208E+02   -.798E+02 0.297E+03 0.452E+01   0.202E+02 -.587E+01 0.164E+02
   -.396E+03 0.670E+02 0.214E+02   0.423E+03 -.535E+02 -.344E+02   -.274E+02 -.146E+02 0.138E+02
   -.380E+03 0.200E+03 -.118E+02   0.406E+03 -.201E+03 -.517E+01   -.263E+02 0.559E+00 0.173E+02
   0.133E+03 0.386E+03 -.193E+03   -.120E+03 -.417E+03 0.193E+03   -.123E+02 0.310E+02 0.432E+00
   0.193E+03 0.291E+03 -.844E+02   -.186E+03 -.321E+03 0.778E+02   -.705E+01 0.311E+02 0.673E+01
   0.154E+03 0.303E+03 -.337E+02   -.145E+03 -.339E+03 0.295E+02   -.779E+01 0.341E+02 0.331E+01
   0.889E+02 -.104E+03 -.300E+03   -.677E+02 0.111E+03 0.324E+03   -.213E+02 -.643E+01 -.240E+02
   0.443E+02 -.238E+03 -.344E+03   -.205E+02 0.249E+03 0.364E+03   -.234E+02 -.115E+02 -.200E+02
   0.992E+02 0.109E+03 -.321E+03   -.110E+03 -.889E+02 0.339E+03   0.113E+02 -.208E+02 -.184E+02
   -.604E+01 0.280E+03 0.267E+03   -.184E+02 -.294E+03 -.291E+03   0.240E+02 0.134E+02 0.241E+02
   -.115E+03 -.155E+03 0.209E+03   0.130E+03 0.133E+03 -.223E+03   -.150E+02 0.222E+02 0.141E+02
   0.114E+03 0.163E+03 -.270E+03   -.130E+03 -.143E+03 0.282E+03   0.156E+02 -.201E+02 -.121E+02
   -.616E+02 0.137E+03 0.331E+03   0.390E+02 -.143E+03 -.354E+03   0.221E+02 0.611E+01 0.229E+02
   0.121E+03 0.980E+02 -.183E+03   -.141E+03 -.835E+02 0.192E+03   0.198E+02 -.145E+02 -.950E+01
   -.140E+03 -.112E+03 0.222E+03   0.160E+03 0.973E+02 -.234E+03   -.193E+02 0.148E+02 0.117E+02
   -.102E+03 -.113E+03 0.334E+03   0.115E+03 0.932E+02 -.353E+03   -.129E+02 0.199E+02 0.192E+02
   0.158E+02 -.273E+03 -.363E+03   0.798E+01 0.289E+03 0.387E+03   -.234E+02 -.158E+02 -.243E+02
   -.582E+02 0.237E+03 0.367E+03   0.366E+02 -.249E+03 -.388E+03   0.229E+02 0.124E+02 0.211E+02
   0.250E+03 -.869E+02 0.380E+03   -.263E+03 0.841E+02 -.402E+03   0.121E+02 0.187E+01 0.220E+02
   -.205E+03 0.620E+02 -.379E+03   0.215E+03 -.597E+02 0.398E+03   -.979E+01 -.162E+01 -.192E+02
   0.492E+02 -.284E+02 0.552E+03   -.581E+02 0.274E+02 -.576E+03   0.896E+01 0.120E+01 0.247E+02
   0.182E+03 -.698E+01 0.306E+03   -.176E+03 0.257E+02 -.329E+03   -.548E+01 -.195E+02 0.232E+02
   -.203E+03 0.241E+02 -.296E+03   0.201E+03 -.443E+02 0.320E+03   0.185E+01 0.212E+02 -.241E+02
   -.240E+03 0.785E+02 -.422E+03   0.253E+03 -.760E+02 0.445E+03   -.121E+02 -.132E+01 -.228E+02
   0.135E+03 -.234E+03 -.761E+02   -.138E+03 0.247E+03 0.561E+02   0.309E+01 -.135E+02 0.210E+02
   0.137E+03 -.295E+03 -.224E+03   -.143E+03 0.311E+03 0.216E+03   0.595E+01 -.160E+02 0.773E+01
   0.147E+03 0.281E+03 -.793E+02   -.147E+03 -.297E+03 0.528E+02   0.207E-02 0.165E+02 0.256E+02
   -.502E+03 0.411E+02 0.338E+02   0.525E+03 -.466E+02 -.413E+02   -.228E+02 0.547E+01 0.793E+01
   0.166E+03 0.365E+03 0.737E+01   -.170E+03 -.392E+03 -.325E+02   0.326E+01 0.264E+02 0.238E+02
   0.828E+02 0.278E+03 0.729E+01   -.828E+02 -.302E+03 -.293E+02   -.982E-01 0.248E+02 0.225E+02
   -.373E+03 0.767E+02 -.701E+02   0.398E+03 -.855E+02 0.514E+02   -.246E+02 0.890E+01 0.184E+02
   -.400E+03 0.683E+02 0.105E+03   0.417E+03 -.734E+02 -.113E+03   -.171E+02 0.515E+01 0.693E+01
   -.463E+02 -.278E+03 -.195E+03   0.465E+02 0.287E+03 0.186E+03   -.155E+00 -.908E+01 0.751E+01
   0.431E+03 -.583E+02 -.114E+03   -.449E+03 0.631E+02 0.121E+03   0.180E+02 -.490E+01 -.758E+01
   -.863E+02 0.318E+03 0.149E+03   0.865E+02 -.335E+03 -.140E+03   -.181E+00 0.170E+02 -.850E+01
   0.314E+03 0.177E+03 -.120E+03   -.331E+03 -.173E+03 0.128E+03   0.168E+02 -.435E+01 -.775E+01
   0.378E+03 -.812E+02 0.973E+02   -.403E+03 0.898E+02 -.785E+02   0.253E+02 -.854E+01 -.177E+02
   -.136E+03 0.232E+03 0.998E+02   0.141E+03 -.244E+03 -.794E+02   -.544E+01 0.121E+02 -.207E+02
   -.126E+03 0.267E+03 0.217E+03   0.129E+03 -.281E+03 -.210E+03   -.312E+01 0.143E+02 -.817E+01
   -.175E+03 -.351E+03 -.210E+02   0.180E+03 0.378E+03 0.453E+02   -.503E+01 -.259E+02 -.232E+02
   -.996E+02 -.272E+03 0.442E+02   0.997E+02 0.296E+03 -.206E+02   -.641E-01 -.237E+02 -.222E+02
   -.150E+03 -.279E+03 0.628E+02   0.150E+03 0.295E+03 -.363E+02   -.406E+00 -.161E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.671E+01 0.427E+01   -.369E-12 0.398E-12 -.327E-12   -.180E+02 0.684E+01 -.421E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23578      6.28414      4.42799        -0.060971     -0.146646      0.174637
      1.54058      5.25688     11.28138        -0.469836     -0.608479     -0.051581
      8.43163      1.31709      6.39269        -0.698295     -0.689348     -0.005487
     -1.48444     10.64560      8.20281         0.491980      0.798061      0.085743
      5.43870      6.70345      3.30298        -0.018756      0.165514      0.447623
     -3.00320      7.99794      8.09181         0.196847      0.491122      0.404565
      3.85369      4.13251      3.32967        -0.246932     -0.335667     -0.246563
      3.18818      7.87337     11.24991         0.052615     -0.294296     -0.243253
      9.95281      3.95345      6.51910        -0.353712     -0.517919      0.279605
     -3.65999     11.84834     13.06045        -0.076873      0.060445     -0.071547
     -1.52456      2.75103     12.97795         0.121168      0.102969     -0.268052
      5.37997      9.17256     13.15367         0.154974      0.123033     -0.067870
     -5.23187      9.15951      1.63560         0.050677      0.097748     -0.146315
      1.57537      2.75991      1.50488        -0.151126     -0.156703     -0.207015
     10.61979      0.11181      1.53823        -0.009581     -0.027722     -0.043961
     -1.50975      5.27022      8.14257        -0.001992     -0.010428      0.102288
      3.16563      7.84400      8.19423        -0.004879      0.110539     -0.128416
     10.00241      3.92949      3.36238         0.014768      0.026677      0.047878
      5.34352      1.37649      3.37133         0.017718     -0.171138      0.150092
      1.65854     10.62873     11.20670        -0.079425     -0.006028     -0.087722
     -3.04125      8.03130     11.24027         0.076909     -0.020358      0.159579
      8.46772      6.68091      6.45847        -0.018279      0.075838      0.182873
      3.80879      4.13378      6.42170         0.099903     -0.102429      0.092179
     -1.49088      2.68503      1.63477         0.295227      0.697080     -0.853584
     -1.42644     10.72633     11.33584        -0.115288     -0.770781     -0.612653
     -1.47686      5.29431     11.33595        -0.221452      0.386776      1.019911
      5.37410      1.31914      6.42536         0.413717      0.041672      1.589723
      5.45270      9.18847      1.71427         0.868422      0.613700     -0.811281
      5.43883      6.74205      6.46134        -1.048228      0.978453      1.185487
     -3.67929     11.81768      1.57337        -0.652384     -1.286497      0.364356
      1.52602      5.15998      8.15624         0.659884      0.785011      0.322276
      1.57899     10.63153      8.13877         0.010250     -0.274863     -1.426131
      8.41804      1.25150      3.23909        -2.487739      0.449701      1.438811
      8.45745      9.28430     12.98554         0.532842     -0.344657      0.278738
      8.44007      6.65734      3.26439         1.029992      0.699771     -1.283842
     10.64089      0.16379     13.04184         0.660214      0.554545     -1.275377
      1.54670      2.79485     12.94665        -1.004480     -0.095776     -1.650824
     11.77408      1.35326      1.93689        -0.301965     -0.576911      0.142535
     -1.89360      9.31791     11.65674         0.123025      0.314978      0.007094
      0.01212      5.48974     11.81605         0.168315      0.017656     -0.045561
     -1.80971      6.94315      7.93760         0.105663     -0.157807     -0.041088
      1.97353      6.60193      7.89818        -0.314746     -0.623371      0.045650
      6.86282      1.58848      6.82334        -0.164068      0.034847     -0.092776
      4.89791     10.86512     13.11577        -0.017648     -0.066649      0.083214
      6.87324      9.58550      2.13339        -0.681919     -0.130958      0.003325
     -4.80883     10.61703     12.63822         0.095461      0.265723     -0.050971
      8.86372      2.64306      2.90997         0.332327      0.565926     -0.202055
      5.01489      5.33372      6.83886        -0.084902     -0.427496     -0.015372
      5.02455      3.04045      3.45359        -0.095322      0.152721      0.045907
      2.01665      8.97438     11.25143        -0.109808      0.143429      0.016263
      0.08074     10.38205      7.78284         0.060855     -0.028461      0.057614
      8.75996      5.00922      6.69652        -0.047731      0.105902     -0.050180
      0.12385      2.44720     12.47052         0.674208      0.110250      0.217312
      2.00832      1.04971      1.50182        -0.274665      0.422054     -0.054096
      6.96570      6.46837      2.77361        -0.466436     -0.037862     -0.022981
     11.39166      3.80072      2.33393        -0.061111     -0.024382      0.077575
     -2.29030     11.77239     11.98252        -0.384417      0.445798      0.361898
     -2.08262      4.17141     12.16322        -0.000890      0.065359     -0.070236
     11.18609      4.20947      7.47535         0.164950      0.076596      0.113411
      4.41464      7.77248      6.97987         0.765849     -0.664204     -0.493281
      4.86484      0.26795      7.45081         0.039213      0.105609     -0.149115
      4.32447      8.16316     12.31964        -0.020933     -0.043440      0.033343
      4.92145      8.12339      2.68621        -0.221537     -0.702640      0.567354
      4.25776      0.43284      2.42905         0.417126      0.270639      0.353262
     -4.22172      7.73991      7.12301        -0.296483     -0.138726     -0.279434
      2.10581      3.90265     12.00180         0.020122     -0.018000      0.081848
      2.68299      3.70376      2.34067         0.397780      0.215037      0.254412
      2.69858     11.63506     12.13625         0.016938     -0.009770      0.087467
      9.04617      7.81514      2.44384        -0.345358     -1.049577      0.714324
      2.07467     11.68298      7.10188        -0.063223     -0.291392      0.289958
      2.52038      4.16289      7.59009         0.120079     -0.147127     -0.159908
     -4.42154      8.16337     12.28240        -0.168076      0.134989      0.092070
      9.26304      0.19390      2.64422         1.242679     -1.178994     -0.932117
     -0.05330      2.83691      2.10993        -0.031780     -0.039817      0.019902
      0.01157     10.93943     11.71788         0.407490      0.062912      0.106380
     -2.19676      6.58017     11.68034         0.153966     -0.290215     -0.103177
      0.15149      4.90728      7.63557        -0.581859     -0.111785     -0.210375
      2.34519      9.37083      7.88217        -0.102046      0.178820      0.094035
      4.58401      2.56928      6.65055        -0.219732      0.308586     -0.104409
      7.02166      9.12795     12.54950        -0.520679     -0.022308     -0.116964
      4.51922     10.36310      1.85780        -0.102969      0.048704      0.037822
      2.45445      1.61741     12.74650         0.393876     -0.486274      0.051146
      9.18086      5.39060      2.90686        -0.162639      0.119724      0.088306
      6.80981      7.05581      6.97616         0.455204      0.008414      0.015197
      6.95254      1.03408      2.82595         1.124752      0.109436      0.120890
     -2.37582      9.50019      7.67718        -0.598133     -0.915718     -0.212361
      2.46736      6.44273     11.67520         0.460216      0.666654      0.111916
      4.53668      5.51706      2.77778         0.118320      0.142807     -0.083984
     11.28355      1.46979     12.53797        -0.431555     -0.726786      0.208136
     -4.24086     10.48176      2.11063         0.424185      0.903979     -0.210925
      9.32437      2.44769      6.94442         0.732827      1.139153      0.221159
     -1.56835      2.94846      0.11901         0.000885     -0.105088      0.971896
     -1.54993     10.96615      9.78361         0.014540     -0.013290      0.331058
     -1.46440      4.94615      9.89216         0.001848     -0.168236     -0.971484
      3.78295      7.70834      9.76180         0.011664     -0.007806      0.400623
      5.29804      0.75600      5.05648        -0.125135     -0.407049     -1.439660
      5.43978      8.61705      0.30400        -0.057770      0.036019      0.449598
     -3.13546     11.60796      0.16340         0.156327      0.015216     -0.407317
     10.40140      3.80188      4.99524         0.063539     -0.025193     -0.328416
      5.45237      6.87123      4.92507         0.053101     -0.015477     -1.468601
     -3.47623      8.14550      9.62190        -0.005127     -0.007395     -0.381674
      1.52448      4.90783      9.70160        -0.024620     -0.022183     -0.093723
      3.25496      4.45534      4.81528        -0.038970      0.073187      0.004042
     10.07898      0.36399     14.43435        -0.322158      0.089483      1.101240
      8.58526      9.05853     14.49336        -0.053045      0.049912     -0.264284
      8.47659      1.04301      4.80998         0.071192      0.067013     -0.996593
      1.70002     11.19912      9.50914         0.081022      0.334333      1.123885
      1.55124      3.31782     14.33955         0.068237      0.383456      1.448398
      8.42850      6.99174      4.71353        -0.066207      0.098141      0.656768
 -----------------------------------------------------------------------------------
    total drift:                               -0.299940      0.131602      0.058692


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.55985377 eV

  energy  without entropy=    -1008.55985377  energy(sigma->0) =    -1008.55985377
 
 d Force =-0.2942478E+00[-0.759E+00, 0.171E+00]  d Energy =-0.2968018E+00 0.255E-02
 d Force =-0.1556340E+02[-0.186E+02,-0.125E+02]  d Ewald  =-0.1274069E+02-0.282E+01


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


    POTLOK:  cpu time      2.3182: real time      2.3240


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


 stress matrix after NEB project (eV)
      2.48359     -0.58963      1.16148
     -0.59192      1.82434      6.41604
      1.16104      6.41464      8.27657
  FORCES: max atom, RMS     2.908823    0.830172
  FORCE total and by dimension    8.667250    2.487739
  Stress total and by dimension   12.794775    8.276568
 Steepest descent step on ions:
 trial-energy change:    0.296802  1 .order    0.300786   -0.175189    0.776760
  (g-gl).g = 0.175E+00      g.g   = 0.175E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.171E+00   g(Stress)= 0.412E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.18786  (harmonic =   0.18403) maximal distance =0.00488766
 next E    = -1008.873138   (d E  =  -0.01648)


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


    WAVPRE:  cpu time      0.0202: real time      0.0205
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45416.84 KBytes
  max/ min on nodes  :       1598.58       1004.49

    ORTHCH:  cpu time      0.1734: real time      0.1739
    POTLOK:  cpu time      2.3403: real time      2.3463
    EDDIAG:  cpu time      0.5389: real time      0.5404
     LOOP+:  cpu time    370.3406: real time    371.3619


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




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


    TRIAL :  cpu time      2.9589: real time      2.9671
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9662: real time      2.9745

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.1212021E+00  (-0.3656836E+01)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3583207 magnetization       0.0290198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65509.20998456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18862282
  PAW double counting   =     84656.55865366   -92091.19344916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21887.39189637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.68104690 eV

  energy without entropy =    -1008.68104690  energy(sigma->0) =    -1008.68104690


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




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


    TRIAL :  cpu time      3.7027: real time      3.7129
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7037: real time      3.7142

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.2610471E+00  (-0.2610353E+00)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3583207 magnetization       0.0290198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65509.20998456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18862282
  PAW double counting   =     84656.55865366   -92091.19344916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21887.65294343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.94209395 eV

  energy without entropy =    -1008.94209395  energy(sigma->0) =    -1008.94209395


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




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


    TRIAL :  cpu time      3.6017: real time      3.6117
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6029: real time      3.6131

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.7124019E-02  (-0.7123715E-02)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3583207 magnetization       0.0290198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65509.20998456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18862282
  PAW double counting   =     84656.55865366   -92091.19344916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21887.66006745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.94921797 eV

  energy without entropy =    -1008.94921797  energy(sigma->0) =    -1008.94921797


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




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


    TRIAL :  cpu time      3.5075: real time      3.5171
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5085: real time      3.5204

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.9743930E-03  (-0.9743518E-03)
 number of electron     770.9999836 magnetization       1.0000000
 augmentation part      164.3583207 magnetization       0.0290198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65509.20998456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18862282
  PAW double counting   =     84656.55865366   -92091.19344916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21887.66104184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.95019236 eV

  energy without entropy =    -1008.95019236  energy(sigma->0) =    -1008.95019236


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




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


    TRIAL :  cpu time      3.3290: real time      3.3380
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      3.4825: real time      3.4922

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1427770E-03  (-0.1427742E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3248713 magnetization       0.0224700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65509.20998456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18862282
  PAW double counting   =     84656.55865366   -92091.19344916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21887.66118462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.95033514 eV

  energy without entropy =    -1008.95033514  energy(sigma->0) =    -1008.95033514


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




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


    POTLOK:  cpu time      0.4597: real time      0.4609
    SETDIJ:  cpu time      1.7836: real time      1.7880
    TRIAL :  cpu time      1.9274: real time      1.9351
    CORREC:  cpu time      3.2391: real time      3.2477
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5635: real time      7.5861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1806810E+00  (-0.1103369E-01)
 number of electron     770.9999845 magnetization       1.0000000
 augmentation part      164.2994841 magnetization       0.0216982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65568.13939934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.28349822
  PAW double counting   =     84510.29797997   -91942.09563441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21834.48310533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.76965418 eV

  energy without entropy =    -1008.76965418  energy(sigma->0) =    -1008.76965418


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




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


    POTLOK:  cpu time      0.4636: real time      0.4648
    SETDIJ:  cpu time      1.8626: real time      1.8672
    TRIAL :  cpu time      2.0484: real time      2.0541
    CORREC:  cpu time      3.3449: real time      3.3537
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.8766: real time      7.8979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115475E-01  (-0.5599608E-01)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2933997 magnetization       0.0181697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65561.94761932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.01536486
  PAW double counting   =     84506.50612729   -91935.95615276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.76553571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.78080893 eV

  energy without entropy =    -1008.78080893  energy(sigma->0) =    -1008.78080893


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




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


    POTLOK:  cpu time      0.4772: real time      0.4785
    SETDIJ:  cpu time      1.8654: real time      1.8700
    TRIAL :  cpu time      2.0386: real time      2.0443
    CORREC:  cpu time      3.3881: real time      3.3969
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.9244: real time      7.9456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5607177E-01  (-0.6195207E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2886602 magnetization       0.0211731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.47814960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47406896
  PAW double counting   =     84546.62390685   -91978.83188018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.99183344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.83688070 eV

  energy without entropy =    -1008.83688070  energy(sigma->0) =    -1008.83688070


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




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


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8695: real time      1.8740
    TRIAL :  cpu time      2.0035: real time      2.0092
    CORREC:  cpu time      3.3221: real time      3.3308
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.8125: real time      7.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6076227E-02  (-0.7408171E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2358502 magnetization       0.0262852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65537.42393276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47268217
  PAW double counting   =     84554.36805671   -91987.61663284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.01013692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.84295693 eV

  energy without entropy =    -1008.84295693  energy(sigma->0) =    -1008.84295693


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8749: real time      1.8795
    TRIAL :  cpu time      1.9966: real time      2.0020
    CORREC:  cpu time      3.2754: real time      3.2840
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.7596: real time      7.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7265744E-02  (-0.5969920E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2169255 magnetization       0.0252156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.02922712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37698975
  PAW double counting   =     84556.39759074   -91987.48210199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.48048076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85022267 eV

  energy without entropy =    -1008.85022267  energy(sigma->0) =    -1008.85022267


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




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


    POTLOK:  cpu time      0.4625: real time      0.4637
    SETDIJ:  cpu time      1.8491: real time      1.8536
    TRIAL :  cpu time      1.9623: real time      1.9677
    CORREC:  cpu time      3.2573: real time      3.2671
    CHARGE:  cpu time      0.1547: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6869: real time      7.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6001213E-02  (-0.3098261E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2377992 magnetization       0.0228356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.82705441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44789318
  PAW double counting   =     84556.21874098   -91986.74096889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.32184146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85622389 eV

  energy without entropy =    -1008.85622389  energy(sigma->0) =    -1008.85622389


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




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


    POTLOK:  cpu time      0.4829: real time      0.4842
    SETDIJ:  cpu time      1.8595: real time      1.8640
    TRIAL :  cpu time      2.1278: real time      2.1338
    CORREC:  cpu time      3.2562: real time      3.2647
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.8806: real time      7.9018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3258740E-02  (-0.4643937E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.2942182 magnetization       0.0196161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65537.57159382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54801032
  PAW double counting   =     84555.34954340   -91986.91644588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.63600335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85948263 eV

  energy without entropy =    -1008.85948263  energy(sigma->0) =    -1008.85948263


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




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


    POTLOK:  cpu time      0.4655: real time      0.4667
    SETDIJ:  cpu time      1.9069: real time      1.9116
    TRIAL :  cpu time      1.9367: real time      1.9420
    CORREC:  cpu time      3.2460: real time      3.2545
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.7094: real time      7.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4950195E-02  (-0.2281938E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3282381 magnetization       0.0207079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65537.86169606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61458537
  PAW double counting   =     84549.24474199   -91982.23887281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.99019802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86443282 eV

  energy without entropy =    -1008.86443282  energy(sigma->0) =    -1008.86443282


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




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


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8653: real time      1.8699
    TRIAL :  cpu time      1.9848: real time      1.9907
    CORREC:  cpu time      3.3178: real time      3.3265
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.7855: real time      7.8063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479078E-02  (-0.1290583E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3387985 magnetization       0.0239343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65538.69749164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67091403
  PAW double counting   =     84547.44193059   -91981.44228448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.20698712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86691190 eV

  energy without entropy =    -1008.86691190  energy(sigma->0) =    -1008.86691190


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




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


    POTLOK:  cpu time      0.5240: real time      0.5255
    SETDIJ:  cpu time      1.8668: real time      1.8715
    TRIAL :  cpu time      1.9540: real time      1.9595
    CORREC:  cpu time      3.2936: real time      3.3023
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.7987: real time      7.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255150E-02  (-0.9618709E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3299505 magnetization       0.0264851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65539.19594959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69472464
  PAW double counting   =     84547.99562131   -91982.15704676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.57252337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86816705 eV

  energy without entropy =    -1008.86816705  energy(sigma->0) =    -1008.86816705


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




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


    POTLOK:  cpu time      0.5426: real time      0.5440
    SETDIJ:  cpu time      1.8951: real time      1.8997
    TRIAL :  cpu time      2.0179: real time      2.0234
    CORREC:  cpu time      3.3302: real time      3.3391
    CHARGE:  cpu time      0.1795: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      7.9666: real time      7.9877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8237583E-03  (-0.9969590E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3185150 magnetization       0.0270200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65538.42791332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65800228
  PAW double counting   =     84548.92079133   -91982.21476382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.17211399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86899081 eV

  energy without entropy =    -1008.86899081  energy(sigma->0) =    -1008.86899081


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




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


    POTLOK:  cpu time      0.5513: real time      0.5528
    SETDIJ:  cpu time      1.9081: real time      1.9128
    TRIAL :  cpu time      1.8877: real time      1.8930
    CORREC:  cpu time      3.2471: real time      3.2558
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.7480: real time      7.7691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8028362E-03  (-0.4366166E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3173062 magnetization       0.0256167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65538.13684576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63048614
  PAW double counting   =     84551.97068964   -91984.55619860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.14493178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86979364 eV

  energy without entropy =    -1008.86979364  energy(sigma->0) =    -1008.86979364


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.9013: real time      1.9059
    TRIAL :  cpu time      1.9868: real time      1.9928
    CORREC:  cpu time      3.3170: real time      3.3257
    CHARGE:  cpu time      0.1849: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      7.8485: real time      7.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443778E-03  (-0.5211429E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3185105 magnetization       0.0229959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65538.18609901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62092856
  PAW double counting   =     84554.26439495   -91986.89887713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.03749212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87013802 eV

  energy without entropy =    -1008.87013802  energy(sigma->0) =    -1008.87013802


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




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


    POTLOK:  cpu time      0.5329: real time      0.5343
    SETDIJ:  cpu time      1.8780: real time      1.8827
    TRIAL :  cpu time      1.9629: real time      1.9684
    CORREC:  cpu time      3.3434: real time      3.3522
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.8766: real time      7.8974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784792E-03  (-0.4955270E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3239890 magnetization       0.0224692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65537.61219025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57964895
  PAW double counting   =     84557.23284672   -91990.06411801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.37381063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87061650 eV

  energy without entropy =    -1008.87061650  energy(sigma->0) =    -1008.87061650


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




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


    POTLOK:  cpu time      0.4839: real time      0.4861
    SETDIJ:  cpu time      1.8282: real time      1.8327
    TRIAL :  cpu time      1.9849: real time      1.9906
    CORREC:  cpu time      3.2363: real time      3.2447
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.6875: real time      7.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4911213E-03  (-0.2779119E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3306555 magnetization       0.0239875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.85867468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53009785
  PAW double counting   =     84560.09230487   -91993.35449645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.64734593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87110762 eV

  energy without entropy =    -1008.87110762  energy(sigma->0) =    -1008.87110762


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




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


    POTLOK:  cpu time      0.4687: real time      0.4700
    SETDIJ:  cpu time      1.8810: real time      1.8856
    TRIAL :  cpu time      1.9868: real time      1.9926
    CORREC:  cpu time      3.2763: real time      3.2849
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.7686: real time      7.7893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2896932E-03  (-0.2440101E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3336048 magnetization       0.0267926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.79797136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51445399
  PAW double counting   =     84562.26544645   -91996.05532219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.16501092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87139732 eV

  energy without entropy =    -1008.87139732  energy(sigma->0) =    -1008.87139732


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




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


    POTLOK:  cpu time      0.4753: real time      0.4766
    SETDIJ:  cpu time      1.8716: real time      1.8762
    TRIAL :  cpu time      1.9732: real time      1.9790
    CORREC:  cpu time      3.2573: real time      3.2664
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7308: real time      7.7521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266480E-03  (-0.1847568E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3330751 magnetization       0.0284744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.42804243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48962399
  PAW double counting   =     84563.28735067   -91997.26708796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.32047494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87162396 eV

  energy without entropy =    -1008.87162396  energy(sigma->0) =    -1008.87162396


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




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


    POTLOK:  cpu time      0.4647: real time      0.4659
    SETDIJ:  cpu time      1.8853: real time      1.8899
    TRIAL :  cpu time      1.9602: real time      1.9657
    CORREC:  cpu time      3.4667: real time      3.4757
    CHARGE:  cpu time      0.1986: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      7.9764: real time      7.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709343E-03  (-0.1017525E-03)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3336009 magnetization       0.0278199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.76058436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45586646
  PAW double counting   =     84563.31186080   -91997.17152661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.07441790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87179490 eV

  energy without entropy =    -1008.87179490  energy(sigma->0) =    -1008.87179490


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




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


    POTLOK:  cpu time      0.5473: real time      0.5488
    SETDIJ:  cpu time      1.8724: real time      1.8770
    TRIAL :  cpu time      1.8965: real time      1.9019
    CORREC:  cpu time      3.3795: real time      3.3885
    CHARGE:  cpu time      0.1528: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.8499: real time      7.8709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201497E-03  (-0.7534767E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3343707 magnetization       0.0262328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.72634224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45335249
  PAW double counting   =     84563.17630059   -91997.04099146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.10124114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87191505 eV

  energy without entropy =    -1008.87191505  energy(sigma->0) =    -1008.87191505


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




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


    POTLOK:  cpu time      0.4687: real time      0.4700
    SETDIJ:  cpu time      1.8962: real time      1.9009
    TRIAL :  cpu time      1.9389: real time      1.9443
    CORREC:  cpu time      3.3028: real time      3.3115
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7599: real time      7.7808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7713964E-04  (-0.6535560E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3348474 magnetization       0.0247499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.84066235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46066439
  PAW double counting   =     84562.69570856   -91996.57011588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.98459362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87199219 eV

  energy without entropy =    -1008.87199219  energy(sigma->0) =    -1008.87199219


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




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


    POTLOK:  cpu time      0.4658: real time      0.4671
    SETDIJ:  cpu time      1.8617: real time      1.8663
    TRIAL :  cpu time      1.9835: real time      1.9892
    CORREC:  cpu time      3.3454: real time      3.3558
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.8099: real time      7.8323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6410966E-04  (-0.6118471E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3362601 magnetization       0.0242924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.82938642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46569255
  PAW double counting   =     84561.70681870   -91995.51635307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.06583476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87205630 eV

  energy without entropy =    -1008.87205630  energy(sigma->0) =    -1008.87205630


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




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


    POTLOK:  cpu time      0.4670: real time      0.4682
    SETDIJ:  cpu time      1.8883: real time      1.8930
    TRIAL :  cpu time      2.0604: real time      2.0661
    CORREC:  cpu time      3.3981: real time      3.4069
    CHARGE:  cpu time      0.2002: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time      8.0152: real time      8.0362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6113829E-04  (-0.6331759E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3398126 magnetization       0.0250539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65535.84850943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47376964
  PAW double counting   =     84560.47713522   -91994.25126666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.09025293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87211744 eV

  energy without entropy =    -1008.87211744  energy(sigma->0) =    -1008.87211744


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




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


    POTLOK:  cpu time      0.4671: real time      0.4685
    SETDIJ:  cpu time      1.8590: real time      1.8635
    TRIAL :  cpu time      1.9013: real time      1.9066
    CORREC:  cpu time      3.2908: real time      3.2993
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6726: real time      7.6931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6423758E-04  (-0.4612178E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3431652 magnetization       0.0262804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.10108473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49236402
  PAW double counting   =     84559.26654663   -91993.14311318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.75390113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87218167 eV

  energy without entropy =    -1008.87218167  energy(sigma->0) =    -1008.87218167


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




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


    POTLOK:  cpu time      0.4686: real time      0.4699
    SETDIJ:  cpu time      1.8622: real time      1.8669
    TRIAL :  cpu time      1.8968: real time      1.9023
    CORREC:  cpu time      3.2981: real time      3.3068
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.6811: real time      7.7019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4643656E-04  (-0.2960350E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448665 magnetization       0.0270917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.32572596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50762566
  PAW double counting   =     84558.39475984   -91992.39047800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.42541637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87222811 eV

  energy without entropy =    -1008.87222811  energy(sigma->0) =    -1008.87222811


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




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


    POTLOK:  cpu time      0.4653: real time      0.4666
    SETDIJ:  cpu time      1.8524: real time      1.8570
    TRIAL :  cpu time      2.0153: real time      2.0211
    CORREC:  cpu time      3.3669: real time      3.3758
    CHARGE:  cpu time      0.1547: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.8556: real time      7.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2977984E-04  (-0.2126932E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3456911 magnetization       0.0273307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.35055451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51215836
  PAW double counting   =     84557.79746448   -91991.83028767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.36804526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87225789 eV

  energy without entropy =    -1008.87225789  energy(sigma->0) =    -1008.87225789


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




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


    POTLOK:  cpu time      0.4735: real time      0.4747
    SETDIJ:  cpu time      1.8551: real time      1.8596
    TRIAL :  cpu time      2.1202: real time      2.1261
    CORREC:  cpu time      3.3307: real time      3.3394
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.9343: real time      7.9554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054544E-04  (-0.1378256E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3456250 magnetization       0.0269461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.32688968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51261770
  PAW double counting   =     84557.50807750   -91991.55685359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.37623708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87227843 eV

  energy without entropy =    -1008.87227843  energy(sigma->0) =    -1008.87227843


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




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


    POTLOK:  cpu time      0.4681: real time      0.4694
    SETDIJ:  cpu time      1.8706: real time      1.8752
    TRIAL :  cpu time      1.9785: real time      1.9840
    CORREC:  cpu time      3.3261: real time      3.3348
    CHARGE:  cpu time      0.1525: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7969: real time      7.8176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427243E-04  (-0.8783337E-05)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3452398 magnetization       0.0266141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.35202789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51232699
  PAW double counting   =     84557.71706234   -91991.78713037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.32953049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87229271 eV

  energy without entropy =    -1008.87229271  energy(sigma->0) =    -1008.87229271


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




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


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.8506: real time      1.8552
    TRIAL :  cpu time      1.9838: real time      1.9898
    CORREC:  cpu time      3.2266: real time      3.2348
    EDDIAG:  cpu time      0.5645: real time      0.5661
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      8.2386: real time      8.2609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8598246E-05  (-0.6752606E-05)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448648 magnetization       0.0265954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.08264717
  Ewald energy   TEWEN  =     -3930.99248206
  -Hartree energ DENC   =    -65536.30950420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50913674
  PAW double counting   =     84557.87971506   -91991.94428014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.37437548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87230131 eV

  energy without entropy =    -1008.87230131  energy(sigma->0) =    -1008.87230131


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


  average scaling for gradient   0.1730


 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 -85.9446       2 -53.8083       3 -54.2092       4 -54.1940       5 -53.8983
       6 -51.6789       7 -52.3988       8 -51.9406       9 -51.7035      10-105.9908
      11-105.8497      12-105.4209      13-105.8510      14-105.5217      15-105.9833
      16-104.7520      17-105.6255      18-105.3252      19-105.7924      20-105.6708
      21-105.3334      22-104.7486      23-105.9862      24 -84.8833      25 -85.4959
      26 -85.1945      27 -86.1262      28 -85.4028      29 -85.2323      30 -85.0533
      31 -85.2362      32 -86.0326      33 -85.5204      34 -84.8696      35 -85.1653
      36 -85.0215      37 -85.4060      38-125.2730      39-125.4895      40-126.2171
      41-123.5059      42-125.3836      43-126.8639      44-125.2513      45-125.5432
      46-125.2733      47-125.5089      48-125.4191      49-124.2942      50-123.9458
      51-126.8096      52-123.5309      53-125.5423      54-125.2778      55-126.1695
      56-125.0332      57-125.5652      58-125.3491      59-123.4578      60-125.3070
      61-126.7789      62-123.8109      63-126.2494      64-125.4205      65-123.4307
      66-126.2198      67-124.1481      68-125.3317      69-125.3144      70-126.7340
      71-125.4233      72-125.0273      73-125.5779      74-125.0816      75-125.5156
      76-125.3270      77-125.0464      78-125.8932      79-126.0693      80-125.0357
      81-125.6338      82-125.6384      83-125.3036      84-125.0334      85-125.5653
      86-125.0811      87-125.0221      88-125.2341      89-125.2645      90-125.2827
      91-125.1024      92-125.2741      93-126.6012      94-125.1575      95-123.8019
      96-125.9507      97-125.4275      98-125.3446      99-123.6887     100-126.3113
     101-123.6556     102-126.2803     103-124.7662     104-125.3161     105-125.2715
     106-126.6358     107-125.8976     108-125.4415     109-125.1438
 
 
 
 E-fermi :   1.3835     XC(G=0):  -6.5218     alpha+bet : -5.9353

 Fermi energy:         1.3835125415

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1571      1.00000
      2    -140.1407      1.00000
      3    -139.8478      1.00000
      4    -139.7545      1.00000
      5    -138.3341      1.00000
      6    -137.8790      1.00000
      7    -137.6376      1.00000
      8    -137.6123      1.00000
      9    -113.2993      1.00000
     10    -106.8146      1.00000
     11    -106.8113      1.00000
     12    -106.8074      1.00000
     13    -106.6740      1.00000
     14    -106.6734      1.00000
     15    -106.6156      1.00000
     16    -106.4924      1.00000
     17    -106.4483      1.00000
     18    -106.3453      1.00000
     19    -106.2442      1.00000
     20    -106.1569      1.00000
     21    -106.1480      1.00000
     22    -105.5757      1.00000
     23    -105.5725      1.00000
     24     -94.4070      1.00000
     25     -94.3904      1.00000
     26     -94.3898      1.00000
     27     -94.3751      1.00000
     28     -94.3257      1.00000
     29     -94.3095      1.00000
     30     -94.0895      1.00000
     31     -94.0779      1.00000
     32     -94.0307      1.00000
     33     -93.9956      1.00000
     34     -93.9856      1.00000
     35     -93.9344      1.00000
     36     -92.5738      1.00000
     37     -92.5484      1.00000
     38     -92.5286      1.00000
     39     -92.1251      1.00000
     40     -92.0851      1.00000
     41     -92.0688      1.00000
     42     -91.8954      1.00000
     43     -91.8707      1.00000
     44     -91.8350      1.00000
     45     -91.8253      1.00000
     46     -91.8098      1.00000
     47     -91.8005      1.00000
     48     -69.2467      1.00000
     49     -69.2080      1.00000
     50     -69.1783      1.00000
     51     -66.5625      1.00000
     52     -66.5542      1.00000
     53     -66.5457      1.00000
     54     -66.5422      1.00000
     55     -66.5413      1.00000
     56     -66.5356      1.00000
     57     -66.5348      1.00000
     58     -66.5279      1.00000
     59     -66.5161      1.00000
     60     -66.4162      1.00000
     61     -66.4152      1.00000
     62     -66.4057      1.00000
     63     -66.4055      1.00000
     64     -66.3879      1.00000
     65     -66.3855      1.00000
     66     -66.3696      1.00000
     67     -66.3471      1.00000
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    520       9.6852      0.00000
 Fermi energy:         1.3835125415

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1572      1.00000
      2    -140.1407      1.00000
      3    -139.8476      1.00000
      4    -139.7545      1.00000
      5    -138.3340      1.00000
      6    -137.8790      1.00000
      7    -137.6376      1.00000
      8    -137.6124      1.00000
      9    -113.2108      1.00000
     10    -106.8146      1.00000
     11    -106.8107      1.00000
     12    -106.8074      1.00000
     13    -106.6740      1.00000
     14    -106.6734      1.00000
     15    -106.6155      1.00000
     16    -106.4924      1.00000
     17    -106.4483      1.00000
     18    -106.3452      1.00000
     19    -106.2442      1.00000
     20    -106.1569      1.00000
     21    -106.1480      1.00000
     22    -105.5757      1.00000
     23    -105.5725      1.00000
     24     -94.4069      1.00000
     25     -94.3903      1.00000
     26     -94.3898      1.00000
     27     -94.3751      1.00000
     28     -94.3257      1.00000
     29     -94.3094      1.00000
     30     -94.0896      1.00000
     31     -94.0780      1.00000
     32     -94.0309      1.00000
     33     -93.9956      1.00000
     34     -93.9855      1.00000
     35     -93.9344      1.00000
     36     -92.5736      1.00000
     37     -92.5487      1.00000
     38     -92.5287      1.00000
     39     -92.1251      1.00000
     40     -92.0851      1.00000
     41     -92.0688      1.00000
     42     -91.8954      1.00000
     43     -91.8707      1.00000
     44     -91.8350      1.00000
     45     -91.8253      1.00000
     46     -91.8098      1.00000
     47     -91.8005      1.00000
     48     -69.1442      1.00000
     49     -69.1049      1.00000
     50     -69.0797      1.00000
     51     -66.5617      1.00000
     52     -66.5542      1.00000
     53     -66.5457      1.00000
     54     -66.5422      1.00000
     55     -66.5406      1.00000
     56     -66.5356      1.00000
     57     -66.5348      1.00000
     58     -66.5279      1.00000
     59     -66.5152      1.00000
     60     -66.4162      1.00000
     61     -66.4152      1.00000
     62     -66.4057      1.00000
     63     -66.4055      1.00000
     64     -66.3879      1.00000
     65     -66.3855      1.00000
     66     -66.3695      1.00000
     67     -66.3470      1.00000
     68     -66.3159      1.00000
     69     -66.2495      1.00000
     70     -66.2246      1.00000
     71     -66.2033      1.00000
     72     -66.1914      1.00000
     73     -66.1881      1.00000
     74     -66.1406      1.00000
     75     -66.0984      1.00000
     76     -66.0824      1.00000
     77     -66.0411      1.00000
     78     -65.9994      1.00000
     79     -65.9835      1.00000
     80     -65.9371      1.00000
     81     -65.9124      1.00000
     82     -65.9038      1.00000
     83     -65.8898      1.00000
     84     -65.8823      1.00000
     85     -65.8539      1.00000
     86     -65.8443      1.00000
     87     -65.3461      1.00000
     88     -65.3419      1.00000
     89     -65.3077      1.00000
     90     -65.3045      1.00000
     91     -65.2575      1.00000
     92     -65.2552      1.00000
     93     -25.6563      1.00000
     94     -25.3407      1.00000
     95     -24.9435      1.00000
     96     -24.9301      1.00000
     97     -24.9143      1.00000
     98     -24.8632      1.00000
     99     -24.6460      1.00000
    100     -24.6176      1.00000
    101     -24.5164      1.00000
    102     -24.4789      1.00000
    103     -24.3401      1.00000
    104     -24.2931      1.00000
    105     -24.1700      1.00000
    106     -24.1500      1.00000
    107     -23.8958      1.00000
    108     -23.3355      1.00000
    109     -23.2871      1.00000
    110     -23.1305      1.00000
    111     -23.1100      1.00000
    112     -22.9421      1.00000
    113     -22.8710      1.00000
    114     -22.8308      1.00000
    115     -22.7011      1.00000
    116     -22.6131      1.00000
    117     -22.5542      1.00000
    118     -22.5367      1.00000
    119     -22.4694      1.00000
    120     -22.4348      1.00000
    121     -22.3600      1.00000
    122     -22.3137      1.00000
    123     -22.2457      1.00000
    124     -22.2287      1.00000
    125     -22.2196      1.00000
    126     -22.2065      1.00000
    127     -22.1875      1.00000
    128     -22.1469      1.00000
    129     -22.1259      1.00000
    130     -22.0527      1.00000
    131     -22.0167      1.00000
    132     -21.9816      1.00000
    133     -21.9700      1.00000
    134     -21.9652      1.00000
    135     -21.9562      1.00000
    136     -21.9373      1.00000
    137     -21.9336      1.00000
    138     -21.9050      1.00000
    139     -21.8930      1.00000
    140     -21.8810      1.00000
    141     -21.8613      1.00000
    142     -21.8455      1.00000
    143     -21.8321      1.00000
    144     -21.7933      1.00000
    145     -21.7872      1.00000
    146     -21.7523      1.00000
    147     -21.7267      1.00000
    148     -21.7190      1.00000
    149     -21.7023      1.00000
    150     -21.6716      1.00000
    151     -21.6546      1.00000
    152     -21.6300      1.00000
    153     -21.1766      1.00000
    154     -20.7225      1.00000
    155     -20.5941      1.00000
    156     -20.5464      1.00000
    157     -20.4389      1.00000
    158     -20.3582      1.00000
    159     -20.0195      1.00000
    160     -19.9846      1.00000
    161     -19.8056      1.00000
    162     -19.7459      1.00000
    163     -19.7048      1.00000
    164     -19.5399      1.00000
    165     -14.0825      1.00000
    166     -13.2813      1.00000
    167     -13.2488      1.00000
    168     -13.1667      1.00000
    169     -12.9943      1.00000
    170     -12.5836      1.00000
    171     -12.1802      1.00000
    172     -12.1089      1.00000
    173     -12.0596      1.00000
    174     -12.0371      1.00000
    175     -11.7746      1.00000
    176     -11.7682      1.00000
    177     -11.7476      1.00000
    178     -11.4900      1.00000
    179     -11.3677      1.00000
    180     -10.8000      1.00000
    181     -10.7620      1.00000
    182     -10.7282      1.00000
    183     -10.6654      1.00000
    184     -10.4431      1.00000
    185     -10.2869      1.00000
    186     -10.2355      1.00000
    187     -10.1592      1.00000
    188     -10.1195      1.00000
    189     -10.0160      1.00000
    190      -9.9775      1.00000
    191      -9.9057      1.00000
    192      -9.8568      1.00000
    193      -9.7496      1.00000
    194      -9.7236      1.00000
    195      -9.6807      1.00000
    196      -9.5367      1.00000
    197      -9.4874      1.00000
    198      -9.4794      1.00000
    199      -9.3615      1.00000
    200      -9.3211      1.00000
    201      -9.2677      1.00000
    202      -9.2322      1.00000
    203      -9.1317      1.00000
    204      -9.1179      1.00000
    205      -9.0454      1.00000
    206      -8.9995      1.00000
    207      -8.9540      1.00000
    208      -8.8863      1.00000
    209      -8.8761      1.00000
    210      -8.8413      1.00000
    211      -8.8108      1.00000
    212      -8.7997      1.00000
    213      -8.7620      1.00000
    214      -8.7464      1.00000
    215      -8.6942      1.00000
    216      -8.6181      1.00000
    217      -8.5568      1.00000
    218      -8.4990      1.00000
    219      -8.4710      1.00000
    220      -8.4207      1.00000
    221      -8.4097      1.00000
    222      -8.3656      1.00000
    223      -8.2524      1.00000
    224      -8.2018      1.00000
    225      -7.9313      1.00000
    226      -7.8537      1.00000
    227      -7.6108      1.00000
    228      -7.5918      1.00000
    229      -7.4118      1.00000
    230      -7.3707      1.00000
    231      -7.3331      1.00000
    232      -7.3025      1.00000
    233      -7.1587      1.00000
    234      -7.1159      1.00000
    235      -7.0824      1.00000
    236      -7.0247      1.00000
    237      -6.9683      1.00000
    238      -6.9621      1.00000
    239      -6.8302      1.00000
    240      -6.7965      1.00000
    241      -6.7083      1.00000
    242      -6.6928      1.00000
    243      -6.6504      1.00000
    244      -6.5982      1.00000
    245      -6.5837      1.00000
    246      -6.5453      1.00000
    247      -6.5416      1.00000
    248      -6.5131      1.00000
    249      -6.5069      1.00000
    250      -6.4770      1.00000
    251      -6.4651      1.00000
    252      -6.4522      1.00000
    253      -6.4068      1.00000
    254      -6.3814      1.00000
    255      -6.3678      1.00000
    256      -6.3522      1.00000
    257      -6.3327      1.00000
    258      -6.2974      1.00000
    259      -6.2785      1.00000
    260      -6.2442      1.00000
    261      -6.2123      1.00000
    262      -6.1441      1.00000
    263      -6.1271      1.00000
    264      -6.0782      1.00000
    265      -6.0611      1.00000
    266      -5.9559      1.00000
    267      -5.9251      1.00000
    268      -5.8603      1.00000
    269      -5.8522      1.00000
    270      -5.8291      1.00000
    271      -5.8164      1.00000
    272      -5.8028      1.00000
    273      -5.7941      1.00000
    274      -5.7701      1.00000
    275      -5.7295      1.00000
    276      -5.6910      1.00000
    277      -5.6739      1.00000
    278      -5.5422      1.00000
    279      -5.4955      1.00000
    280      -5.4762      1.00000
    281      -5.4551      1.00000
    282      -5.4334      1.00000
    283      -5.4096      1.00000
    284      -5.3781      1.00000
    285      -5.3420      1.00000
    286      -5.3367      1.00000
    287      -5.3215      1.00000
    288      -5.3049      1.00000
    289      -5.2852      1.00000
    290      -5.2602      1.00000
    291      -5.2507      1.00000
    292      -5.2275      1.00000
    293      -5.2015      1.00000
    294      -5.1781      1.00000
    295      -5.1392      1.00000
    296      -5.1342      1.00000
    297      -5.1158      1.00000
    298      -5.0951      1.00000
    299      -5.0920      1.00000
    300      -5.0800      1.00000
    301      -5.0662      1.00000
    302      -5.0364      1.00000
    303      -5.0206      1.00000
    304      -5.0158      1.00000
    305      -5.0024      1.00000
    306      -4.9721      1.00000
    307      -4.9343      1.00000
    308      -4.9257      1.00000
    309      -4.8839      1.00000
    310      -4.8392      1.00000
    311      -4.8177      1.00000
    312      -4.7738      1.00000
    313      -4.7555      1.00000
    314      -4.6881      1.00000
    315      -4.6599      1.00000
    316      -4.6381      1.00000
    317      -4.6002      1.00000
    318      -4.5664      1.00000
    319      -4.5143      1.00000
    320      -4.4962      1.00000
    321      -4.4586      1.00000
    322      -4.4279      1.00000
    323      -4.3735      1.00000
    324      -4.3316      1.00000
    325      -4.3308      1.00000
    326      -4.2781      1.00000
    327      -4.2583      1.00000
    328      -4.2550      1.00000
    329      -4.2097      1.00000
    330      -4.1830      1.00000
    331      -4.1628      1.00000
    332      -4.1386      1.00000
    333      -4.1132      1.00000
    334      -4.0750      1.00000
    335      -4.0605      1.00000
    336      -4.0236      1.00000
    337      -4.0119      1.00000
    338      -4.0046      1.00000
    339      -3.9814      1.00000
    340      -3.9675      1.00000
    341      -3.9474      1.00000
    342      -3.9056      1.00000
    343      -3.8952      1.00000
    344      -3.8820      1.00000
    345      -3.8581      1.00000
    346      -3.8397      1.00000
    347      -3.8202      1.00000
    348      -3.8125      1.00000
    349      -3.7847      1.00000
    350      -3.7820      1.00000
    351      -3.7511      1.00000
    352      -3.7125      1.00000
    353      -3.6851      1.00000
    354      -3.6323      1.00000
    355      -3.6029      1.00000
    356      -3.5929      1.00000
    357      -3.5557      1.00000
    358      -3.5203      1.00000
    359      -3.4900      1.00000
    360      -3.4744      1.00000
    361      -3.4297      1.00000
    362      -3.3974      1.00000
    363      -3.3754      1.00000
    364      -3.3651      1.00000
    365      -3.3461      1.00000
    366      -3.3146      1.00000
    367      -3.2885      1.00000
    368      -3.2331      1.00000
    369      -3.2003      1.00000
    370      -3.1488      1.00000
    371      -3.0165      1.00000
    372      -2.9082      1.00000
    373      -2.8500      1.00000
    374      -2.7680      1.00000
    375      -2.6512      1.00000
    376      -2.5986      1.00000
    377      -2.5924      1.00000
    378      -2.5170      1.00000
    379      -2.1964      1.00000
    380      -2.1251      1.00000
    381       0.2735      1.00000
    382       0.2990      1.00000
    383       0.3207      1.00000
    384       0.3541      1.00000
    385       0.5535      1.00000
    386       2.5126      0.00000
    387       3.4465      0.00000
    388       4.0806      0.00000
    389       4.1745      0.00000
    390       4.5646      0.00000
    391       4.6856      0.00000
    392       4.7482      0.00000
    393       4.7944      0.00000
    394       4.9105      0.00000
    395       5.0937      0.00000
    396       5.2213      0.00000
    397       5.2848      0.00000
    398       5.3399      0.00000
    399       5.3746      0.00000
    400       5.3931      0.00000
    401       5.5207      0.00000
    402       5.5264      0.00000
    403       5.6080      0.00000
    404       5.6173      0.00000
    405       5.6955      0.00000
    406       5.7652      0.00000
    407       5.9666      0.00000
    408       6.0698      0.00000
    409       6.1199      0.00000
    410       6.1370      0.00000
    411       6.1744      0.00000
    412       6.2867      0.00000
    413       6.2919      0.00000
    414       6.3691      0.00000
    415       6.3867      0.00000
    416       6.4536      0.00000
    417       6.4839      0.00000
    418       6.5069      0.00000
    419       6.5675      0.00000
    420       6.5860      0.00000
    421       6.5930      0.00000
    422       6.6408      0.00000
    423       6.7060      0.00000
    424       6.7377      0.00000
    425       6.7646      0.00000
    426       6.8093      0.00000
    427       6.8216      0.00000
    428       6.8419      0.00000
    429       6.8728      0.00000
    430       6.8763      0.00000
    431       6.9364      0.00000
    432       6.9399      0.00000
    433       6.9555      0.00000
    434       6.9908      0.00000
    435       7.0189      0.00000
    436       7.0431      0.00000
    437       7.0525      0.00000
    438       7.1027      0.00000
    439       7.1122      0.00000
    440       7.1245      0.00000
    441       7.1534      0.00000
    442       7.2017      0.00000
    443       7.2191      0.00000
    444       7.2455      0.00000
    445       7.2913      0.00000
    446       7.3124      0.00000
    447       7.3340      0.00000
    448       7.3716      0.00000
    449       7.3866      0.00000
    450       7.4261      0.00000
    451       7.4456      0.00000
    452       7.4832      0.00000
    453       7.5095      0.00000
    454       7.5359      0.00000
    455       7.5451      0.00000
    456       7.5847      0.00000
    457       7.6093      0.00000
    458       7.6528      0.00000
    459       7.6954      0.00000
    460       7.7068      0.00000
    461       7.7242      0.00000
    462       7.7494      0.00000
    463       7.7670      0.00000
    464       7.7999      0.00000
    465       7.8359      0.00000
    466       7.8596      0.00000
    467       7.8677      0.00000
    468       7.8881      0.00000
    469       7.9163      0.00000
    470       7.9560      0.00000
    471       7.9607      0.00000
    472       8.0124      0.00000
    473       8.0552      0.00000
    474       8.0632      0.00000
    475       8.0901      0.00000
    476       8.1112      0.00000
    477       8.1290      0.00000
    478       8.1648      0.00000
    479       8.1835      0.00000
    480       8.2398      0.00000
    481       8.2573      0.00000
    482       8.2745      0.00000
    483       8.3057      0.00000
    484       8.3362      0.00000
    485       8.3808      0.00000
    486       8.3913      0.00000
    487       8.4196      0.00000
    488       8.4772      0.00000
    489       8.4952      0.00000
    490       8.5380      0.00000
    491       8.5757      0.00000
    492       8.6431      0.00000
    493       8.6579      0.00000
    494       8.6971      0.00000
    495       8.7064      0.00000
    496       8.7561      0.00000
    497       8.7880      0.00000
    498       8.7971      0.00000
    499       8.8210      0.00000
    500       8.8729      0.00000
    501       8.8820      0.00000
    502       8.9126      0.00000
    503       8.9548      0.00000
    504       8.9753      0.00000
    505       8.9835      0.00000
    506       9.0248      0.00000
    507       9.0608      0.00000
    508       9.0803      0.00000
    509       9.1581      0.00000
    510       9.1813      0.00000
    511       9.2242      0.00000
    512       9.2487      0.00000
    513       9.2863      0.00000
    514       9.3329      0.00000
    515       9.3759      0.00000
    516       9.3968      0.00000
    517       9.4777      0.00000
    518       9.5461      0.00000
    519       9.5952      0.00000
    520       9.6554      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.980  15.922 -16.227   0.017   0.008  -0.025   0.016   0.007
 15.922   3.732  -6.565  -0.009  -0.000   0.007  -0.010  -0.000
-16.227  -6.565  15.477   0.014  -0.001  -0.009   0.004  -0.000
  0.017  -0.009   0.014 -72.765  -0.019  -0.013 -63.448  -0.017
  0.008  -0.000  -0.001  -0.019 -72.810   0.002  -0.017 -63.487
 -0.025   0.007  -0.009  -0.013   0.002 -72.790  -0.011   0.002
  0.016  -0.010   0.004 -63.448  -0.017  -0.011 -55.379  -0.014
  0.007  -0.000  -0.000  -0.017 -63.487   0.002  -0.014 -55.412
 -0.022   0.006  -0.006  -0.011   0.002 -63.470  -0.009   0.002
  0.043   0.015  -0.056   8.867  -0.007  -0.007   5.248  -0.004
  0.000  -0.003   0.008  -0.007   8.852  -0.001  -0.004   5.244
 -0.024  -0.004   0.010  -0.007  -0.001   8.862  -0.001  -0.002
 -0.017   0.002  -0.038  -0.021  -0.002   0.021  -0.016  -0.002
 -0.022   0.002  -0.016   0.009   0.023  -0.002   0.010   0.020
 -0.022   0.002  -0.023  -0.011   0.005   0.012  -0.008   0.004
  0.003   0.001   0.005  -0.002  -0.022   0.008  -0.002  -0.019
 -0.016   0.000  -0.022  -0.022  -0.001  -0.022  -0.017  -0.001
 -0.004  -0.010   0.060   0.030  -0.003  -0.026   0.024  -0.002
  0.011  -0.005   0.024   0.001  -0.018  -0.003  -0.000  -0.019
  0.007  -0.007   0.037   0.020  -0.007  -0.014   0.017  -0.005
  0.002   0.001  -0.012  -0.003   0.016  -0.005  -0.002   0.015
 -0.000  -0.006   0.038   0.026  -0.003   0.011   0.025  -0.002
  0.015   0.027  -0.013  -0.035   0.007   0.035  -0.033   0.007
 -0.002   0.012  -0.008  -0.012   0.019   0.007  -0.013   0.017
  0.003   0.017  -0.010  -0.029   0.007   0.015  -0.029   0.006
 -0.006  -0.006   0.003   0.007  -0.011  -0.001   0.007  -0.009
  0.010   0.018  -0.011  -0.035   0.005  -0.003  -0.033   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.002
  0.005   0.001  -0.015  -0.001  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.002  -0.000   0.007  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.021  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008   0.000  -0.003   0.020   0.008   0.000   0.019
  0.006   0.005  -0.001   0.004   0.016  -0.005   0.003   0.016
  0.003   0.004   0.000   0.008  -0.008   0.004   0.006  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.010
  0.008   0.010   0.001   0.022  -0.009  -0.006   0.015  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.945  15.892 -16.232   0.001   0.012  -0.015  -0.000   0.011
 15.892   3.756  -6.493   0.000  -0.003   0.001   0.001  -0.002
-16.232  -6.493  15.892  -0.032   0.007   0.015  -0.019   0.005
  0.001   0.000  -0.032 -72.721  -0.007   0.012 -63.407  -0.009
  0.012  -0.003   0.007  -0.007 -72.726   0.002  -0.009 -63.425
 -0.015   0.001   0.015   0.012   0.002 -72.717   0.002   0.004
 -0.000   0.001  -0.019 -63.407  -0.009   0.002 -55.337  -0.010
  0.011  -0.002   0.005  -0.009 -63.425   0.004  -0.010 -55.363
 -0.012  -0.001   0.007   0.002   0.004 -63.414  -0.004   0.004
 -0.010  -0.004   0.038   8.779   0.030   0.083   5.165   0.034
  0.011   0.001  -0.005   0.030   8.914  -0.015   0.034   5.314
  0.005   0.006  -0.032   0.083  -0.015   8.884   0.091  -0.017
  0.007  -0.043   0.049  -0.007  -0.004   0.015  -0.007  -0.004
 -0.009  -0.016   0.020   0.016   0.024  -0.004   0.014   0.024
 -0.007  -0.025   0.030  -0.002   0.003   0.007  -0.003   0.002
  0.004   0.008  -0.009  -0.004  -0.021   0.008  -0.004  -0.020
 -0.002  -0.027   0.032  -0.013  -0.004  -0.026  -0.013  -0.003
 -0.070   0.021   0.093   0.003   0.002  -0.009   0.003   0.001
 -0.018   0.008   0.036  -0.010  -0.011   0.002  -0.009  -0.009
 -0.033   0.012   0.057   0.002  -0.006  -0.004   0.002  -0.005
  0.010  -0.004  -0.019   0.002   0.011  -0.007   0.001   0.008
 -0.040   0.013   0.058   0.005   0.001   0.014   0.004   0.001
  0.127   0.054  -0.025   0.020  -0.000  -0.023   0.020   0.000
  0.045   0.023  -0.012   0.009  -0.023  -0.000   0.008  -0.025
  0.071   0.034  -0.017   0.016   0.010  -0.009   0.015   0.010
 -0.023  -0.011   0.006  -0.000   0.011   0.009   0.000   0.013
  0.078   0.035  -0.017   0.027  -0.000   0.007   0.028   0.000
 -0.001   0.000   0.003  -0.014   0.001  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.007   0.012  -0.020  -0.005
 -0.002  -0.001   0.002   0.014  -0.015  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.042  -0.005  -0.025   0.030  -0.003
  0.001   0.002   0.000   0.015  -0.002   0.009   0.021  -0.002
  0.005   0.001   0.002  -0.028   0.015   0.023  -0.029   0.023
 -0.006  -0.001  -0.004   0.052   0.004  -0.024   0.057   0.008
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.024  -0.001   0.020  -0.026  -0.003
  0.004   0.001   0.002  -0.027   0.014   0.005  -0.029   0.018
  0.006  -0.002   0.007  -0.078   0.014   0.048  -0.086   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   0.005  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.106  -0.001  -0.138   0.004   0.022   0.148  -0.004  -0.022  -0.005   0.000   0.001   0.199   0.089   0.128  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.138   0.002   2.501  -0.097  -0.261  -0.551   0.104   0.279   0.015  -0.003  -0.007   0.055   0.056   0.059  -0.031
  0.000   0.004  -0.000  -0.097   2.037   0.046   0.104  -0.058  -0.048  -0.003   0.003   0.001  -0.039   0.034  -0.036  -0.038
  0.000   0.022  -0.001  -0.261   0.046   2.166   0.279  -0.048  -0.196  -0.007   0.001   0.007  -0.052  -0.029  -0.012   0.009
 -0.000   0.148  -0.002  -0.551   0.104   0.279   0.610  -0.110  -0.297  -0.016   0.003   0.008  -0.060  -0.061  -0.064   0.034
 -0.000  -0.004   0.000   0.104  -0.058  -0.048  -0.110   0.085   0.050   0.003  -0.002  -0.001   0.042  -0.037   0.040   0.041
 -0.000  -0.022   0.001   0.279  -0.048  -0.196  -0.297   0.050   0.233   0.008  -0.001  -0.006   0.056   0.031   0.013  -0.010
  0.000  -0.005   0.000   0.015  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.001
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.199  -0.000   0.055  -0.039  -0.052  -0.060   0.042   0.056   0.002  -0.001  -0.001   1.956  -0.016  -0.030   0.008
  0.000   0.089  -0.000   0.056   0.034  -0.029  -0.061  -0.037   0.031   0.002   0.002  -0.001  -0.016   1.991  -0.013   0.005
  0.000   0.128  -0.000   0.059  -0.036  -0.012  -0.064   0.040   0.013   0.002  -0.001  -0.000  -0.030  -0.013   1.979   0.003
 -0.000  -0.045   0.000  -0.031  -0.038   0.009   0.034   0.041  -0.010  -0.001  -0.001   0.000   0.008   0.005   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.029  -0.061  -0.042   0.032   0.067   0.001  -0.001  -0.002  -0.034  -0.010  -0.019   0.004
  0.001  -0.012  -0.000  -0.035   0.007   0.022   0.038  -0.008  -0.024  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.014  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.021   0.004   0.012   0.023  -0.004  -0.013  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.006  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.023   0.005   0.006   0.025  -0.005  -0.006  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.001  -0.000  -0.005   0.001   0.003   0.005  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.005  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.006  -0.011   0.002   0.005   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.005   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.023   0.004   0.013   0.019  -0.004  -0.010  -0.000   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.715  -0.001  -0.375   0.059   0.180   0.409  -0.065  -0.196  -0.011   0.002   0.005  -0.191  -0.077  -0.118   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.001  -0.375   0.001   0.180  -0.029  -0.080  -0.203   0.034   0.093   0.005  -0.001  -0.002   0.085   0.034   0.069  -0.012
  0.000   0.059  -0.000  -0.029   0.010   0.013   0.034  -0.009  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.180  -0.000  -0.080   0.013   0.046   0.093  -0.015  -0.051  -0.002   0.000   0.001  -0.080  -0.011  -0.031   0.013
  0.000   0.409  -0.001  -0.203   0.034   0.093   0.229  -0.039  -0.108  -0.007   0.001   0.003  -0.093  -0.038  -0.075   0.013
 -0.000  -0.065   0.000   0.034  -0.009  -0.015  -0.039   0.007   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.196   0.001   0.093  -0.015  -0.051  -0.108   0.018   0.055   0.003  -0.001  -0.002   0.088   0.012   0.034  -0.014
 -0.000  -0.011   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.005  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.001
 -0.001  -0.191   0.001   0.085  -0.012  -0.080  -0.093   0.013   0.088   0.003  -0.000  -0.003   0.039   0.018   0.028  -0.008
 -0.000  -0.077   0.001   0.034  -0.056  -0.011  -0.038   0.061   0.012   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.118   0.001   0.069   0.002  -0.031  -0.075  -0.002   0.034   0.003   0.000  -0.001   0.028   0.011   0.013  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.030  -0.014  -0.000   0.001   0.001  -0.008  -0.003  -0.005  -0.003
 -0.000  -0.118   0.001   0.091  -0.008   0.011  -0.100   0.009  -0.012   0.004  -0.000   0.001   0.028   0.011   0.016  -0.005
 -0.001   0.013  -0.000  -0.006   0.001   0.003   0.006  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001  -0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.004   0.001
  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   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.000  -0.003   0.000  -0.001  -0.002   0.000  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000   0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2755: real time      0.2762
    STRESS:  cpu time      2.8988: real time      2.9064
    FORCOR:  cpu time      0.4252: real time      0.4262
    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   966.08265   966.08265   966.08265
  Ewald   -1119.24502  -179.41652 -2632.66929  1062.84828   145.11563   474.47813
  Hartree 22037.29440 22825.57355 20673.37070  1025.50401   115.87944   429.23111
  E(xc)   -4581.02942 -4581.13719 -4580.27070     0.28201    -0.18485     0.29921
  Local  -36278.06438-38001.16940-33404.11624 -2095.82717  -256.87255  -901.65389
  n-local   426.58240   429.51207   415.98935    -1.56736     9.67208     1.58944
  augment  3760.43578  3759.22438  3762.11045     2.12780    -0.32101     0.50805
  Kinetic 14788.09580 14781.48164 14799.72139     6.58210   -13.19455    -4.41170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15220     0.15117     0.21831    -0.05032     0.09419     0.04035
  in kB       0.10292     0.10222     0.14762    -0.03403     0.06369     0.02728
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.40
      direct lattice vectors                 reciprocal lattice vectors
    13.753884352  0.082199315  0.009707567     0.072456952  0.041830282 -0.000305500
    -6.810443963 11.797219599  0.055677857    -0.000504539  0.084476680 -0.000468519
     0.014712522  0.080800310 14.552932472    -0.000046402 -0.000351101  0.068716670

  length of vectors
    13.754133406 13.622027649 14.553164215     0.083665260  0.084479486  0.068717582


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.432E+03   -.123E+04 0.843E+03 -.432E+03   0.298E+01 -.711E+01 -.184E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.208E+03   -.372E+01 -.575E+01 -.167E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.170E+03   -.560E+01 -.792E+01 -.253E+01
   0.259E+03 -.179E+03 0.105E+03   -.264E+03 0.170E+03 -.107E+03   0.521E+01 0.840E+01 0.206E+01
   -.194E+02 -.209E+03 0.279E+03   0.174E+02 0.204E+03 -.282E+03   0.205E+01 0.497E+01 0.261E+01
   0.277E+03 -.160E+03 0.180E+03   -.280E+03 0.153E+03 -.178E+03   0.308E+01 0.777E+01 -.164E+01
   0.102E+03 0.176E+03 0.399E+03   -.104E+03 -.182E+03 -.399E+03   0.145E+01 0.571E+01 0.319E-01
   -.303E+03 0.874E+02 -.259E+03   0.306E+03 -.817E+02 0.256E+03   -.277E+01 -.568E+01 0.251E+01
   -.237E+03 0.161E+03 -.249E+03   0.240E+03 -.153E+03 0.247E+03   -.305E+01 -.772E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.578E+00 0.144E+01 -.882E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.454E+00 0.291E+00 -.983E+00
   -.654E+02 0.188E+03 0.162E+03   0.616E+02 -.191E+03 -.166E+03   0.377E+01 0.331E+01 0.371E+01
   -.284E+03 0.382E+02 -.128E+03   0.284E+03 -.382E+02 0.127E+03   0.209E+00 0.616E-01 0.787E+00
   0.757E+02 -.123E+03 -.745E+02   -.726E+02 0.125E+03 0.769E+02   -.316E+01 -.164E+01 -.247E+01
   0.186E+03 0.108E+03 -.835E+02   -.185E+03 -.107E+03 0.827E+02   -.687E+00 -.148E+01 0.843E+00
   -.211E+02 0.288E+03 0.114E+03   0.153E+02 -.286E+03 -.117E+03   0.584E+01 -.222E+01 0.298E+01
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 -----------------------------------------------------------------------------------------------
   0.102E+02 -.307E+01 0.263E+01   -.171E-12 -.142E-11 -.178E-11   -.106E+02 0.313E+01 -.245E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.24006      6.29399      4.42352        -0.081201     -0.169430      0.282280
      1.53704      5.25843     11.29170         0.000439     -0.015480      0.004997
      8.42955      1.31458      6.39793        -0.021913     -0.012510      0.021180
     -1.48081     10.65905      8.21482         0.019590      0.013229     -0.010160
      5.44007      6.70759      3.31442         0.004859      0.029944     -0.009440
     -3.00227      8.00837      8.10429         0.010257      0.017622      0.012845
      3.85273      4.13121      3.33210         0.002892      0.018648     -0.012503
      3.19059      7.87764     11.26076        -0.005317     -0.007986     -0.009598
      9.95286      3.95149      6.52973         0.002559     -0.001841     -0.004184
     -3.66168     11.85839     13.07516         0.006785     -0.000027     -0.007639
     -1.52294      2.75815     12.98668        -0.002498      0.011689     -0.001009
      5.38443      9.18272     13.16786        -0.007468     -0.014345     -0.009439
     -5.23408      9.16405      1.63858         0.010282     -0.004043      0.007482
      1.57421      2.75935      1.50623         0.010054      0.009589     -0.026826
     10.62305      0.11163      1.53923        -0.003273      0.011056      0.017258
     -1.51048      5.27491      8.15158         0.015313      0.006097      0.011664
      3.16732      7.85073      8.20251        -0.007320      0.000649      0.023336
     10.00640      3.93237      3.36748        -0.003611     -0.013791      0.009694
      5.34524      1.37719      3.37648         0.005832     -0.012525      0.003065
      1.65911     10.63636     11.21990        -0.004898      0.003010     -0.017183
     -3.04086      8.03876     11.25362        -0.002251     -0.003667     -0.002038
      8.47107      6.68555      6.46925        -0.001788      0.012699     -0.020234
      3.81111      4.13765      6.43082         0.012131     -0.020965     -0.026139
     -1.48879      2.69297      1.63031         0.001592     -0.001989     -0.025451
     -1.42704     10.72897     11.34370        -0.012543     -0.030816      0.000248
     -1.47889      5.30453     11.35333         0.005750     -0.004005      0.053078
      5.37948      1.32288      6.44436         0.014506     -0.022705      0.004361
      5.46083      9.19957      1.71140         0.031488     -0.051711      0.041531
      5.43222      6.75644      6.48187        -0.027490     -0.008829     -0.042700
     -3.68669     11.81108      1.58317         0.008174     -0.016525      0.006492
      1.53180      5.17125      8.16745         0.025175      0.022670      0.006718
      1.58057     10.63628      8.13925        -0.003196     -0.003451     -0.028245
      8.40012      1.25480      3.25558        -0.020619      0.012238     -0.013745
      8.46534      9.28926     13.00267         0.010057     -0.003565      0.001975
      8.45284      6.66560      3.26100        -0.003037      0.041733     -0.057945
     10.65064      0.17371     13.04215         0.013557      0.018516     -0.004854
      1.53960      2.79973     12.94475        -0.013797      0.024833     -0.010471
     11.77629      1.34990      1.94037        -0.012539     -0.009365      0.013212
     -1.89313      9.32765     11.66926         0.014383      0.020611      0.011644
      0.01428      5.49653     11.82711         0.000458      0.007268      0.002722
     -1.80933      6.94723      7.94601         0.004826      0.001302      0.002959
      1.97235      6.60180      7.90696        -0.010549     -0.001625      0.018782
      6.86567      1.59150      6.82913        -0.030417      0.019740      0.001379
      4.89998     10.87323     13.13076         0.004306      0.002248      0.022522
      6.87050      9.58818      2.13941        -0.024632     -0.007494      0.010983
     -4.80914     10.62769     12.65257         0.002121      0.011828     -0.015817
      8.86962      2.64963      2.91283         0.006841     -0.004792     -0.013580
      5.01511      5.33426      6.84653         0.029734      0.003351     -0.001699
      5.02641      3.04330      3.45564        -0.016922      0.019480      0.053060
      2.01662      8.98333     11.26532         0.012255     -0.005656     -0.016772
      0.08177     10.38827      7.79401        -0.002840     -0.005521     -0.004353
      8.76361      5.01434      6.70457        -0.009780      0.001041     -0.013779
      0.12970      2.45454     12.48329         0.026769     -0.005781     -0.007162
      2.00720      1.05474      1.50418        -0.007653     -0.009894     -0.022282
      6.96496      6.46968      2.77918        -0.015794      0.025609      0.003204
     11.39554      3.80139      2.33860        -0.005497      0.013537      0.007111
     -2.29401     11.78452     11.99955         0.008277      0.006187      0.006597
     -2.08273      4.17759     12.17401        -0.000616      0.026764     -0.009798
     11.19256      4.21426      7.48448        -0.011522      0.001239      0.003954
      4.42320      7.77149      6.98548         0.011885      0.002439     -0.022738
      4.86752      0.27089      7.45605        -0.006567      0.027987     -0.005108
      4.32673      8.17017     12.33340        -0.007060      0.003603     -0.002015
      4.92137      8.12108      2.69725         0.004595     -0.000934     -0.010685
      4.26359      0.43513      2.43466        -0.015770      0.023478     -0.007329
     -4.22566      7.74432      7.12923         0.007581     -0.001723     -0.003410
      2.10749      3.90900     12.01338         0.005119     -0.002162      0.002393
      2.68762      3.70868      2.34780        -0.002627     -0.020790     -0.030948
      2.70034     11.64406     12.15173        -0.003278     -0.010306     -0.002014
      9.04503      7.80937      2.45623         0.023031     -0.020715      0.002820
      2.07534     11.68678      7.11565         0.000555     -0.002034     -0.013245
      2.52224      4.16643      7.59737         0.010394     -0.006692     -0.019699
     -4.42385      8.17259     12.29567        -0.001496     -0.003013      0.004739
      9.27695      0.18585      2.63931        -0.015499      0.013098      0.005834
     -0.05379      2.83828      2.11241         0.007757      0.000638      0.009638
      0.01517     10.94831     11.73218         0.010563      0.000705      0.010482
     -2.19556      6.58508     11.69119         0.002750     -0.006805     -0.000997
      0.14855      4.91142      7.64224        -0.029330     -0.006086     -0.007690
      2.34592      9.37751      7.89328        -0.009061      0.021792      0.001247
      4.58533      2.57522      6.65829        -0.026122      0.010531     -0.047722
      7.02062      9.13570     12.56321        -0.000462      0.001138     -0.011303
      4.52070     10.36538      1.86521        -0.022101      0.039591     -0.012926
      2.45937      1.61909     12.75708         0.007489      0.004323      0.012528
      9.18222      5.39469      2.91284         0.010730     -0.012438      0.001571
      6.81547      7.06040      6.98513         0.026092      0.008566     -0.001435
      6.96536      1.03562      2.83075         0.000915      0.019248     -0.007895
     -2.38099      9.49850      7.68590        -0.007668      0.002301     -0.012680
      2.47266      6.45548     11.68842         0.004551     -0.003366     -0.004032
      4.53756      5.52079      2.78301         0.038778      0.011831     -0.017206
     11.28519      1.46999     12.55107        -0.012235     -0.024286     -0.003680
     -4.23872     10.49349      2.11406         0.001501      0.015182      0.012814
      9.33462      2.46108      6.95230        -0.002990     -0.000065      0.019481
     -1.56925      2.94905      0.12786         0.006969     -0.013887      0.023264
     -1.54984     10.97367      9.79842        -0.000326     -0.001619      0.007705
     -1.46427      4.95121      9.89571        -0.000335     -0.010297     -0.042086
      3.78410      7.71503      9.77613         0.019223     -0.008134      0.014701
      5.29855      0.75676      5.04914         0.010695     -0.029043      0.010563
      5.44041      8.62034      0.31289         0.008261     -0.012205     -0.009704
     -3.13543     11.61215      0.16466        -0.001850     -0.007086      0.007005
     10.40625      3.80520      4.99820        -0.005068     -0.010516      0.011048
      5.45505      6.87590      4.91986        -0.003000     -0.019624      0.007621
     -3.47722      8.15179      9.62988         0.004220      0.007741     -0.018203
      1.52521      4.91407      9.71164         0.003106     -0.015949     -0.025942
      3.25615      4.45819      4.82338         0.006978      0.019846     -0.058375
     10.08132      0.37020     14.45539        -0.001661      0.011003     -0.003231
      8.58886      9.06696     14.50752        -0.005139      0.017178     -0.018580
      8.48079      1.04512      4.80620        -0.005255      0.015978     -0.006358
      1.70175     11.20858      9.52961        -0.000319      0.008884      0.020698
      1.55368      3.32766     14.36412        -0.001372      0.004473     -0.012326
      8.43079      6.99553      4.72456         0.002573      0.014129      0.032123
 -----------------------------------------------------------------------------------
    total drift:                               -0.453217      0.061568      0.179605


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.87230131 eV

  energy  without entropy=    -1008.87230131  energy(sigma->0) =    -1008.87230131
 
 d Force = 0.3078908E+00[-0.174E-02, 0.618E+00]  d Energy = 0.3124475E+00-0.456E-02
 d Force = 0.1312308E+02[ 0.111E+02, 0.151E+02]  d Ewald  = 0.1082900E+02 0.229E+01


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


    POTLOK:  cpu time      2.3104: real time      2.3199


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


 stress matrix after NEB project (eV)
      0.15220     -0.04770      0.04035
     -0.05032      0.15117      0.09535
      0.04023      0.09419      0.21831
  FORCES: max atom, RMS     0.339090    0.042334
  FORCE total and by dimension    0.441983    0.282280
  Stress total and by dimension    0.345966    0.218308


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


    WAVPRE:  cpu time      0.0201: real time      0.0204
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45415.00 KBytes
  max/ min on nodes  :       1597.28       1005.18

    ORTHCH:  cpu time      0.2055: real time      0.2061
    POTLOK:  cpu time      2.3275: real time      2.3333
    EDDIAG:  cpu time      0.6271: real time      0.6288
     LOOP+:  cpu time    247.2356: real time    248.9706


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




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


    TRIAL :  cpu time      3.1070: real time      3.1155
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1147: real time      3.1232

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) : 0.2155638E-01  (-0.8217722E+00)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448648 magnetization       0.0265954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65538.49894989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32723334
  PAW double counting   =     84557.95289863   -91992.00141401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.00308949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.85073633 eV

  energy without entropy =    -1008.85073633  energy(sigma->0) =    -1008.85073633


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




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


    TRIAL :  cpu time      3.3202: real time      3.3294
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3213: real time      3.3310

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1766610E-01  (-0.1766596E-01)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448648 magnetization       0.0265954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65538.49894989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32723334
  PAW double counting   =     84557.95289863   -91992.00141401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.02075559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.86840242 eV

  energy without entropy =    -1008.86840242  energy(sigma->0) =    -1008.86840242


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




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


    TRIAL :  cpu time      3.4842: real time      3.4937
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4854: real time      3.4950

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.2427284E-02  (-0.2427278E-02)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448648 magnetization       0.0265954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65538.49894989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32723334
  PAW double counting   =     84557.95289863   -91992.00141401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.02318288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87082971 eV

  energy without entropy =    -1008.87082971  energy(sigma->0) =    -1008.87082971


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




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


    TRIAL :  cpu time      3.2812: real time      3.2901
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2822: real time      3.2915

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.6518091E-04  (-0.6517950E-04)
 number of electron     770.9999846 magnetization       1.0000000
 augmentation part      164.3448648 magnetization       0.0265954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65538.49894989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32723334
  PAW double counting   =     84557.95289863   -91992.00141401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.02324806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87089489 eV

  energy without entropy =    -1008.87089489  energy(sigma->0) =    -1008.87089489


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




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


    TRIAL :  cpu time      2.4190: real time      2.4255
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      2.5713: real time      2.5810

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) :-0.6216636E-05  (-0.6217807E-05)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3416592 magnetization       0.0282771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65538.49894989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32723334
  PAW double counting   =     84557.95289863   -91992.00141401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.02325427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87090111 eV

  energy without entropy =    -1008.87090111  energy(sigma->0) =    -1008.87090111


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




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


    POTLOK:  cpu time      0.4597: real time      0.4609
    SETDIJ:  cpu time      1.7778: real time      1.7822
    TRIAL :  cpu time      1.9156: real time      1.9211
    CORREC:  cpu time      3.2721: real time      3.2805
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.5782: real time      7.5985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829456E-02  (-0.2367934E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3397971 magnetization       0.0284174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65541.38013738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53283018
  PAW double counting   =     84547.90073839   -91981.75638904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.54235781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87273056 eV

  energy without entropy =    -1008.87273056  energy(sigma->0) =    -1008.87273056


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




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


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8633: real time      1.8679
    TRIAL :  cpu time      2.0745: real time      2.0805
    CORREC:  cpu time      3.4384: real time      3.4474
    CHARGE:  cpu time      0.1777: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      8.0145: real time      8.0362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2433418E-03  (-0.1228684E-02)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3442049 magnetization       0.0295642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.81934196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50646374
  PAW double counting   =     84547.75577929   -91981.43326185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.25519822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87297390 eV

  energy without entropy =    -1008.87297390  energy(sigma->0) =    -1008.87297390


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




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


    POTLOK:  cpu time      0.5038: real time      0.5052
    SETDIJ:  cpu time      1.8531: real time      1.8577
    TRIAL :  cpu time      1.9165: real time      1.9221
    CORREC:  cpu time      3.3764: real time      3.3850
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.8053: real time      7.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225000E-02  (-0.5535709E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3402653 magnetization       0.0291524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.05771355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43365559
  PAW double counting   =     84551.51163604   -91985.72169709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.41266499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87419890 eV

  energy without entropy =    -1008.87419890  energy(sigma->0) =    -1008.87419890


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




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


    POTLOK:  cpu time      0.4542: real time      0.4555
    SETDIJ:  cpu time      1.8637: real time      1.8683
    TRIAL :  cpu time      1.9656: real time      1.9709
    CORREC:  cpu time      3.2256: real time      3.2342
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6624: real time      7.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5313000E-03  (-0.2262985E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3392982 magnetization       0.0286103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65539.09991180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37878989
  PAW double counting   =     84552.26823507   -91986.27202730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.52240116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87473020 eV

  energy without entropy =    -1008.87473020  energy(sigma->0) =    -1008.87473020


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




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


    POTLOK:  cpu time      0.4596: real time      0.4608
    SETDIJ:  cpu time      1.8878: real time      1.8925
    TRIAL :  cpu time      2.0760: real time      2.0816
    CORREC:  cpu time      3.3404: real time      3.3492
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.9174: real time      7.9384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2152801E-03  (-0.2996862E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3340222 magnetization       0.0279714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65539.24220115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37982482
  PAW double counting   =     84552.92009142   -91986.99002844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.31521722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87494548 eV

  energy without entropy =    -1008.87494548  energy(sigma->0) =    -1008.87494548


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




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


    POTLOK:  cpu time      0.4727: real time      0.4740
    SETDIJ:  cpu time      1.8510: real time      1.8556
    TRIAL :  cpu time      2.0510: real time      2.0570
    CORREC:  cpu time      3.3745: real time      3.3839
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.9043: real time      7.9262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2996525E-03  (-0.1376991E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3335807 magnetization       0.0282362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65539.52064496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39670046
  PAW double counting   =     84552.63311343   -91986.49544557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.26155358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87524514 eV

  energy without entropy =    -1008.87524514  energy(sigma->0) =    -1008.87524514


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




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


    POTLOK:  cpu time      0.4705: real time      0.4718
    SETDIJ:  cpu time      1.8742: real time      1.8788
    TRIAL :  cpu time      1.9393: real time      1.9450
    CORREC:  cpu time      3.2768: real time      3.2853
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7142: real time      7.7351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1505181E-03  (-0.1271381E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3382538 magnetization       0.0289758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65539.60932479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40433673
  PAW double counting   =     84552.19860573   -91986.00272520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.23887321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87539566 eV

  energy without entropy =    -1008.87539566  energy(sigma->0) =    -1008.87539566


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




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


    POTLOK:  cpu time      0.4644: real time      0.4656
    SETDIJ:  cpu time      1.8517: real time      1.8563
    TRIAL :  cpu time      1.9142: real time      1.9198
    CORREC:  cpu time      3.2900: real time      3.2985
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6769: real time      7.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553435E-03  (-0.1465951E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3469583 magnetization       0.0295905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65539.86843760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41924846
  PAW double counting   =     84551.72195836   -91985.69557093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.82533438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87555100 eV

  energy without entropy =    -1008.87555100  energy(sigma->0) =    -1008.87555100


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8568: real time      1.8614
    TRIAL :  cpu time      2.1674: real time      2.1735
    CORREC:  cpu time      3.3263: real time      3.3349
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.9741: real time      7.9950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1765419E-03  (-0.6351518E-04)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3510179 magnetization       0.0294142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.02865808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43230224
  PAW double counting   =     84550.66607469   -91984.87645981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.44157168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87572754 eV

  energy without entropy =    -1008.87572754  energy(sigma->0) =    -1008.87572754


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




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


    POTLOK:  cpu time      0.4767: real time      0.4780
    SETDIJ:  cpu time      1.8781: real time      1.8828
    TRIAL :  cpu time      2.0786: real time      2.0845
    CORREC:  cpu time      3.4176: real time      3.4267
    CHARGE:  cpu time      0.1536: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      8.0056: real time      8.0273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9067939E-04  (-0.2939944E-04)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3509463 magnetization       0.0290245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.10855355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43862938
  PAW double counting   =     84550.16851330   -91984.47363870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.27335374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87581822 eV

  energy without entropy =    -1008.87581822  energy(sigma->0) =    -1008.87581822


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




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


    POTLOK:  cpu time      0.4646: real time      0.4658
    SETDIJ:  cpu time      1.8582: real time      1.8628
    TRIAL :  cpu time      1.9731: real time      1.9787
    CORREC:  cpu time      3.2894: real time      3.2979
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.7404: real time      7.7608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490972E-04  (-0.1976635E-04)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3496473 magnetization       0.0286523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.14114761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44012847
  PAW double counting   =     84550.19135623   -91984.48200987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.25674545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87583313 eV

  energy without entropy =    -1008.87583313  energy(sigma->0) =    -1008.87583313


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




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


    POTLOK:  cpu time      0.4695: real time      0.4708
    SETDIJ:  cpu time      1.8732: real time      1.8778
    TRIAL :  cpu time      1.9575: real time      1.9632
    CORREC:  cpu time      3.2647: real time      3.2734
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7182: real time      7.7392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3698908E-05  (-0.1980683E-04)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3481989 magnetization       0.0286498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.13691609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43937273
  PAW double counting   =     84550.33872573   -91984.57321539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.31638150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87582943 eV

  energy without entropy =    -1008.87582943  energy(sigma->0) =    -1008.87582943


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




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


    POTLOK:  cpu time      0.4553: real time      0.4565
    SETDIJ:  cpu time      1.8823: real time      1.8871
    TRIAL :  cpu time      2.0358: real time      2.0425
    CORREC:  cpu time      3.2999: real time      3.3086
    EDDIAG:  cpu time      0.5122: real time      0.5136
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      8.3568: real time      8.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8692965E-05  (-0.9925928E-05)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3475318 magnetization       0.0286475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.95813010
  Ewald energy   TEWEN  =     -3925.86238661
  -Hartree energ DENC   =    -65540.08325142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43627555
  PAW double counting   =     84550.48817740   -91984.66321667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.42640808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87583812 eV

  energy without entropy =    -1008.87583812  energy(sigma->0) =    -1008.87583812


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


  average scaling for gradient   0.4548


 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 -85.9537       2 -53.8203       3 -54.2031       4 -54.1974       5 -53.9211
       6 -51.6727       7 -52.4064       8 -51.9428       9 -51.6922      10-105.9908
      11-105.8726      12-105.4178      13-105.8739      14-105.5218      15-105.9797
      16-104.7362      17-105.6344      18-105.3230      19-105.8040      20-105.6642
      21-105.3442      22-104.7286      23-105.9952      24 -84.8874      25 -85.4934
      26 -85.2012      27 -86.1241      28 -85.4149      29 -85.2256      30 -85.0542
      31 -85.2394      32 -86.0361      33 -85.5185      34 -84.8719      35 -85.1795
      36 -85.0155      37 -85.4081      38-125.2774      39-125.5006      40-126.2315
      41-123.4964      42-125.3948      43-126.8653      44-125.2401      45-125.5644
      46-125.2721      47-125.5132      48-125.4182      49-124.2971      50-123.9457
      51-126.8188      52-123.5148      53-125.5463      54-125.2694      55-126.1998
      56-125.0275      57-125.5618      58-125.3732      59-123.4439      60-125.2909
      61-126.7801      62-123.8096      63-126.2970      64-125.4299      65-123.4152
      66-126.2305      67-124.1505      68-125.3172      69-125.3481      70-126.7383
      71-125.4239      72-125.0316      73-125.5851      74-125.0784      75-125.5038
      76-125.3314      77-125.0335      78-125.9000      79-126.0586      80-125.0311
      81-125.6133      82-125.6284      83-125.3002      84-125.0019      85-125.5660
      86-125.0787      87-125.0300      88-125.2441      89-125.2697      90-125.2862
      91-125.0880      92-125.2920      93-126.5955      94-125.1382      95-123.8059
      96-125.9536      97-125.4202      98-125.3444      99-123.6844     100-126.3324
     101-123.6576     102-126.2841     103-124.7870     104-125.3101     105-125.2791
     106-126.6163     107-125.8933     108-125.4511     109-125.1347
 
 
 
 E-fermi :   1.4344     XC(G=0):  -6.5217     alpha+bet : -5.9345

 Fermi energy:         1.4343689169

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1510      1.00000
      2    -140.1442      1.00000
      3    -139.8709      1.00000
      4    -139.7667      1.00000
      5    -138.3419      1.00000
      6    -137.8812      1.00000
      7    -137.6263      1.00000
      8    -137.6061      1.00000
      9    -113.3104      1.00000
     10    -106.8199      1.00000
     11    -106.8144      1.00000
     12    -106.8036      1.00000
     13    -106.6969      1.00000
     14    -106.6963      1.00000
     15    -106.6272      1.00000
     16    -106.4856      1.00000
     17    -106.4571      1.00000
     18    -106.3452      1.00000
     19    -106.2409      1.00000
     20    -106.1678      1.00000
     21    -106.1457      1.00000
     22    -105.5597      1.00000
     23    -105.5523      1.00000
     24     -94.4007      1.00000
     25     -94.3940      1.00000
     26     -94.3837      1.00000
     27     -94.3787      1.00000
     28     -94.3194      1.00000
     29     -94.3131      1.00000
     30     -94.1126      1.00000
     31     -94.1011      1.00000
     32     -94.0536      1.00000
     33     -94.0079      1.00000
     34     -93.9978      1.00000
     35     -93.9467      1.00000
     36     -92.5817      1.00000
     37     -92.5562      1.00000
     38     -92.5364      1.00000
     39     -92.1274      1.00000
     40     -92.0873      1.00000
     41     -92.0711      1.00000
     42     -91.8843      1.00000
     43     -91.8646      1.00000
     44     -91.8237      1.00000
     45     -91.8139      1.00000
     46     -91.8037      1.00000
     47     -91.7942      1.00000
     48     -69.2588      1.00000
     49     -69.2185      1.00000
     50     -69.1889      1.00000
     51     -66.5706      1.00000
     52     -66.5539      1.00000
     53     -66.5499      1.00000
     54     -66.5420      1.00000
     55     -66.5418      1.00000
     56     -66.5346      1.00000
     57     -66.5318      1.00000
     58     -66.5253      1.00000
     59     -66.5243      1.00000
     60     -66.4391      1.00000
     61     -66.4381      1.00000
     62     -66.4286      1.00000
     63     -66.4282      1.00000
     64     -66.4108      1.00000
     65     -66.4086      1.00000
     66     -66.3813      1.00000
     67     -66.3587      1.00000
     68     -66.3275      1.00000
     69     -66.2427      1.00000
     70     -66.2178      1.00000
     71     -66.2122      1.00000
     72     -66.1969      1.00000
     73     -66.1847      1.00000
     74     -66.1493      1.00000
     75     -66.0984      1.00000
     76     -66.0822      1.00000
     77     -66.0411      1.00000
     78     -65.9962      1.00000
     79     -65.9802      1.00000
     80     -65.9339      1.00000
     81     -65.9234      1.00000
     82     -65.9015      1.00000
     83     -65.9006      1.00000
     84     -65.8801      1.00000
     85     -65.8645      1.00000
     86     -65.8419      1.00000
     87     -65.3299      1.00000
     88     -65.3217      1.00000
     89     -65.2915      1.00000
     90     -65.2841      1.00000
     91     -65.2415      1.00000
     92     -65.2352      1.00000
     93     -25.6601      1.00000
     94     -25.3449      1.00000
     95     -24.9500      1.00000
     96     -24.9389      1.00000
     97     -24.9238      1.00000
     98     -24.8610      1.00000
     99     -24.6514      1.00000
    100     -24.6252      1.00000
    101     -24.5224      1.00000
    102     -24.4862      1.00000
    103     -24.3445      1.00000
    104     -24.2894      1.00000
    105     -24.1706      1.00000
    106     -24.1514      1.00000
    107     -23.8998      1.00000
    108     -23.3336      1.00000
    109     -23.2931      1.00000
    110     -23.1464      1.00000
    111     -23.1160      1.00000
    112     -22.9427      1.00000
    113     -22.8634      1.00000
    114     -22.8292      1.00000
    115     -22.7014      1.00000
    116     -22.6159      1.00000
    117     -22.5762      1.00000
    118     -22.5452      1.00000
    119     -22.4818      1.00000
    120     -22.4529      1.00000
    121     -22.3584      1.00000
    122     -22.3111      1.00000
    123     -22.2606      1.00000
    124     -22.2343      1.00000
    125     -22.2321      1.00000
    126     -22.2197      1.00000
    127     -22.1850      1.00000
    128     -22.1438      1.00000
    129     -22.1225      1.00000
    130     -22.0581      1.00000
    131     -22.0094      1.00000
    132     -21.9826      1.00000
    133     -21.9709      1.00000
    134     -21.9671      1.00000
    135     -21.9565      1.00000
    136     -21.9438      1.00000
    137     -21.9179      1.00000
    138     -21.9001      1.00000
    139     -21.8889      1.00000
    140     -21.8824      1.00000
    141     -21.8656      1.00000
    142     -21.8488      1.00000
    143     -21.8295      1.00000
    144     -21.7843      1.00000
    145     -21.7717      1.00000
    146     -21.7403      1.00000
    147     -21.7284      1.00000
    148     -21.7237      1.00000
    149     -21.7009      1.00000
    150     -21.6720      1.00000
    151     -21.6462      1.00000
    152     -21.6267      1.00000
    153     -21.2378      1.00000
    154     -20.7259      1.00000
    155     -20.6394      1.00000
    156     -20.5371      1.00000
    157     -20.4328      1.00000
    158     -20.3630      1.00000
    159     -20.0191      1.00000
    160     -19.9880      1.00000
    161     -19.7996      1.00000
    162     -19.7303      1.00000
    163     -19.6981      1.00000
    164     -19.5252      1.00000
    165     -14.0807      1.00000
    166     -13.3033      1.00000
    167     -13.2476      1.00000
    168     -13.1718      1.00000
    169     -12.9969      1.00000
    170     -12.5811      1.00000
    171     -12.1839      1.00000
    172     -12.1183      1.00000
    173     -12.0722      1.00000
    174     -12.0474      1.00000
    175     -11.7768      1.00000
    176     -11.7731      1.00000
    177     -11.7465      1.00000
    178     -11.4904      1.00000
    179     -11.3694      1.00000
    180     -10.8022      1.00000
    181     -10.7641      1.00000
    182     -10.7349      1.00000
    183     -10.6669      1.00000
    184     -10.4433      1.00000
    185     -10.2899      1.00000
    186     -10.2391      1.00000
    187     -10.1626      1.00000
    188     -10.1202      1.00000
    189     -10.0149      1.00000
    190      -9.9793      1.00000
    191      -9.9095      1.00000
    192      -9.8602      1.00000
    193      -9.7542      1.00000
    194      -9.7274      1.00000
    195      -9.6920      1.00000
    196      -9.5370      1.00000
    197      -9.4918      1.00000
    198      -9.4861      1.00000
    199      -9.3654      1.00000
    200      -9.3185      1.00000
    201      -9.2660      1.00000
    202      -9.2345      1.00000
    203      -9.1335      1.00000
    204      -9.1189      1.00000
    205      -9.0438      1.00000
    206      -9.0013      1.00000
    207      -8.9560      1.00000
    208      -8.8860      1.00000
    209      -8.8787      1.00000
    210      -8.8445      1.00000
    211      -8.8132      1.00000
    212      -8.8017      1.00000
    213      -8.7620      1.00000
    214      -8.7445      1.00000
    215      -8.6966      1.00000
    216      -8.6190      1.00000
    217      -8.5596      1.00000
    218      -8.4991      1.00000
    219      -8.4699      1.00000
    220      -8.4193      1.00000
    221      -8.4073      1.00000
    222      -8.3604      1.00000
    223      -8.2540      1.00000
    224      -8.2055      1.00000
    225      -7.9359      1.00000
    226      -7.8790      1.00000
    227      -7.6225      1.00000
    228      -7.5940      1.00000
    229      -7.4125      1.00000
    230      -7.3696      1.00000
    231      -7.3366      1.00000
    232      -7.3050      1.00000
    233      -7.1764      1.00000
    234      -7.1324      1.00000
    235      -7.0958      1.00000
    236      -7.0269      1.00000
    237      -6.9788      1.00000
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    240      -6.7947      1.00000
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    245      -6.5861      1.00000
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    249      -6.5083      1.00000
    250      -6.4761      1.00000
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    253      -6.4053      1.00000
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    266      -5.9552      1.00000
    267      -5.9270      1.00000
    268      -5.8692      1.00000
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    289      -5.3039      1.00000
    290      -5.2601      1.00000
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    300      -5.0855      1.00000
    301      -5.0756      1.00000
    302      -5.0424      1.00000
    303      -5.0214      1.00000
    304      -5.0084      1.00000
    305      -5.0036      1.00000
    306      -4.9725      1.00000
    307      -4.9359      1.00000
    308      -4.9268      1.00000
    309      -4.8960      1.00000
    310      -4.8423      1.00000
    311      -4.8288      1.00000
    312      -4.7811      1.00000
    313      -4.7627      1.00000
    314      -4.6861      1.00000
    315      -4.6640      1.00000
    316      -4.6400      1.00000
    317      -4.6029      1.00000
    318      -4.5646      1.00000
    319      -4.5092      1.00000
    320      -4.4929      1.00000
    321      -4.4583      1.00000
    322      -4.4394      1.00000
    323      -4.3759      1.00000
    324      -4.3435      1.00000
    325      -4.3316      1.00000
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    339      -3.9829      1.00000
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    370      -3.1601      1.00000
    371      -3.0279      1.00000
    372      -2.8948      1.00000
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    375      -2.6446      1.00000
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    378      -2.5070      1.00000
    379      -2.1852      1.00000
    380      -2.1126      1.00000
    381       0.0826      1.00000
    382       0.1008      1.00000
    383       0.1290      1.00000
    384       0.1550      1.00000
    385       0.1718      1.00000
    386       1.1173      1.00000
    387       3.3636      0.00000
    388       4.0453      0.00000
    389       4.1468      0.00000
    390       4.4774      0.00000
    391       4.5658      0.00000
    392       4.6491      0.00000
    393       4.7615      0.00000
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    417       6.4616      0.00000
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    520       9.5941      0.00000
 Fermi energy:         1.4343689169

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1509      1.00000
      2    -140.1442      1.00000
      3    -139.8707      1.00000
      4    -139.7667      1.00000
      5    -138.3417      1.00000
      6    -137.8812      1.00000
      7    -137.6263      1.00000
      8    -137.6061      1.00000
      9    -113.2185      1.00000
     10    -106.8194      1.00000
     11    -106.8144      1.00000
     12    -106.8036      1.00000
     13    -106.6969      1.00000
     14    -106.6963      1.00000
     15    -106.6272      1.00000
     16    -106.4856      1.00000
     17    -106.4571      1.00000
     18    -106.3451      1.00000
     19    -106.2409      1.00000
     20    -106.1678      1.00000
     21    -106.1457      1.00000
     22    -105.5597      1.00000
     23    -105.5523      1.00000
     24     -94.4007      1.00000
     25     -94.3939      1.00000
     26     -94.3837      1.00000
     27     -94.3788      1.00000
     28     -94.3194      1.00000
     29     -94.3131      1.00000
     30     -94.1127      1.00000
     31     -94.1012      1.00000
     32     -94.0538      1.00000
     33     -94.0079      1.00000
     34     -93.9978      1.00000
     35     -93.9467      1.00000
     36     -92.5815      1.00000
     37     -92.5566      1.00000
     38     -92.5366      1.00000
     39     -92.1274      1.00000
     40     -92.0873      1.00000
     41     -92.0711      1.00000
     42     -91.8843      1.00000
     43     -91.8646      1.00000
     44     -91.8237      1.00000
     45     -91.8139      1.00000
     46     -91.8036      1.00000
     47     -91.7942      1.00000
     48     -69.1520      1.00000
     49     -69.1128      1.00000
     50     -69.0869      1.00000
     51     -66.5698      1.00000
     52     -66.5539      1.00000
     53     -66.5493      1.00000
     54     -66.5420      1.00000
     55     -66.5418      1.00000
     56     -66.5346      1.00000
     57     -66.5318      1.00000
     58     -66.5244      1.00000
     59     -66.5243      1.00000
     60     -66.4391      1.00000
     61     -66.4381      1.00000
     62     -66.4286      1.00000
     63     -66.4282      1.00000
     64     -66.4108      1.00000
     65     -66.4086      1.00000
     66     -66.3812      1.00000
     67     -66.3586      1.00000
     68     -66.3274      1.00000
     69     -66.2427      1.00000
     70     -66.2178      1.00000
     71     -66.2122      1.00000
     72     -66.1969      1.00000
     73     -66.1848      1.00000
     74     -66.1493      1.00000
     75     -66.0983      1.00000
     76     -66.0822      1.00000
     77     -66.0411      1.00000
     78     -65.9961      1.00000
     79     -65.9801      1.00000
     80     -65.9338      1.00000
     81     -65.9234      1.00000
     82     -65.9015      1.00000
     83     -65.9006      1.00000
     84     -65.8801      1.00000
     85     -65.8645      1.00000
     86     -65.8419      1.00000
     87     -65.3299      1.00000
     88     -65.3217      1.00000
     89     -65.2915      1.00000
     90     -65.2841      1.00000
     91     -65.2415      1.00000
     92     -65.2352      1.00000
     93     -25.6598      1.00000
     94     -25.3446      1.00000
     95     -24.9487      1.00000
     96     -24.9387      1.00000
     97     -24.9232      1.00000
     98     -24.8610      1.00000
     99     -24.6500      1.00000
    100     -24.6237      1.00000
    101     -24.5215      1.00000
    102     -24.4845      1.00000
    103     -24.3445      1.00000
    104     -24.2894      1.00000
    105     -24.1705      1.00000
    106     -24.1513      1.00000
    107     -23.8997      1.00000
    108     -23.3330      1.00000
    109     -23.2930      1.00000
    110     -23.1433      1.00000
    111     -23.1155      1.00000
    112     -22.9420      1.00000
    113     -22.8633      1.00000
    114     -22.8290      1.00000
    115     -22.7002      1.00000
    116     -22.6148      1.00000
    117     -22.5733      1.00000
    118     -22.5445      1.00000
    119     -22.4804      1.00000
    120     -22.4506      1.00000
    121     -22.3580      1.00000
    122     -22.3110      1.00000
    123     -22.2527      1.00000
    124     -22.2324      1.00000
    125     -22.2292      1.00000
    126     -22.2145      1.00000
    127     -22.1849      1.00000
    128     -22.1436      1.00000
    129     -22.1222      1.00000
    130     -22.0538      1.00000
    131     -22.0090      1.00000
    132     -21.9825      1.00000
    133     -21.9705      1.00000
    134     -21.9670      1.00000
    135     -21.9562      1.00000
    136     -21.9437      1.00000
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    138     -21.8996      1.00000
    139     -21.8888      1.00000
    140     -21.8789      1.00000
    141     -21.8652      1.00000
    142     -21.8486      1.00000
    143     -21.8294      1.00000
    144     -21.7841      1.00000
    145     -21.7705      1.00000
    146     -21.7397      1.00000
    147     -21.7284      1.00000
    148     -21.7229      1.00000
    149     -21.7007      1.00000
    150     -21.6720      1.00000
    151     -21.6461      1.00000
    152     -21.6267      1.00000
    153     -21.1914      1.00000
    154     -20.7258      1.00000
    155     -20.6027      1.00000
    156     -20.5371      1.00000
    157     -20.4328      1.00000
    158     -20.3584      1.00000
    159     -20.0190      1.00000
    160     -19.9878      1.00000
    161     -19.7996      1.00000
    162     -19.7303      1.00000
    163     -19.6981      1.00000
    164     -19.5251      1.00000
    165     -14.0803      1.00000
    166     -13.3010      1.00000
    167     -13.2472      1.00000
    168     -13.1711      1.00000
    169     -12.9963      1.00000
    170     -12.5805      1.00000
    171     -12.1826      1.00000
    172     -12.1175      1.00000
    173     -12.0716      1.00000
    174     -12.0460      1.00000
    175     -11.7766      1.00000
    176     -11.7725      1.00000
    177     -11.7462      1.00000
    178     -11.4903      1.00000
    179     -11.3692      1.00000
    180     -10.8014      1.00000
    181     -10.7636      1.00000
    182     -10.7334      1.00000
    183     -10.6663      1.00000
    184     -10.4418      1.00000
    185     -10.2880      1.00000
    186     -10.2379      1.00000
    187     -10.1615      1.00000
    188     -10.1194      1.00000
    189     -10.0143      1.00000
    190      -9.9786      1.00000
    191      -9.9078      1.00000
    192      -9.8591      1.00000
    193      -9.7536      1.00000
    194      -9.7267      1.00000
    195      -9.6898      1.00000
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    198      -9.4854      1.00000
    199      -9.3643      1.00000
    200      -9.3183      1.00000
    201      -9.2651      1.00000
    202      -9.2335      1.00000
    203      -9.1323      1.00000
    204      -9.1184      1.00000
    205      -9.0429      1.00000
    206      -9.0007      1.00000
    207      -8.9555      1.00000
    208      -8.8854      1.00000
    209      -8.8784      1.00000
    210      -8.8443      1.00000
    211      -8.8129      1.00000
    212      -8.8015      1.00000
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    214      -8.7421      1.00000
    215      -8.6964      1.00000
    216      -8.6188      1.00000
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    218      -8.4984      1.00000
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    220      -8.4183      1.00000
    221      -8.4070      1.00000
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    261      -6.2121      1.00000
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    263      -6.1226      1.00000
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    467       7.8654      0.00000
    468       7.8865      0.00000
    469       7.9152      0.00000
    470       7.9524      0.00000
    471       7.9612      0.00000
    472       8.0081      0.00000
    473       8.0525      0.00000
    474       8.0601      0.00000
    475       8.0886      0.00000
    476       8.1116      0.00000
    477       8.1286      0.00000
    478       8.1634      0.00000
    479       8.1807      0.00000
    480       8.2355      0.00000
    481       8.2522      0.00000
    482       8.2709      0.00000
    483       8.3023      0.00000
    484       8.3297      0.00000
    485       8.3791      0.00000
    486       8.3856      0.00000
    487       8.4182      0.00000
    488       8.4754      0.00000
    489       8.4925      0.00000
    490       8.5335      0.00000
    491       8.5684      0.00000
    492       8.6366      0.00000
    493       8.6495      0.00000
    494       8.6890      0.00000
    495       8.6942      0.00000
    496       8.7478      0.00000
    497       8.7738      0.00000
    498       8.7863      0.00000
    499       8.8106      0.00000
    500       8.8589      0.00000
    501       8.8719      0.00000
    502       8.9028      0.00000
    503       8.9436      0.00000
    504       8.9525      0.00000
    505       8.9756      0.00000
    506       9.0029      0.00000
    507       9.0418      0.00000
    508       9.0524      0.00000
    509       9.1176      0.00000
    510       9.1577      0.00000
    511       9.1760      0.00000
    512       9.2211      0.00000
    513       9.2442      0.00000
    514       9.2990      0.00000
    515       9.3478      0.00000
    516       9.3575      0.00000
    517       9.4165      0.00000
    518       9.4285      0.00000
    519       9.4632      0.00000
    520       9.5780      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.977  15.924 -16.227   0.018   0.004  -0.023   0.017   0.004
 15.924   3.732  -6.565  -0.010   0.001   0.006  -0.010   0.001
-16.227  -6.565  15.479   0.014  -0.002  -0.009   0.004  -0.001
  0.018  -0.010   0.014 -72.772  -0.018  -0.013 -63.454  -0.016
  0.004   0.001  -0.002  -0.018 -72.817   0.002  -0.016 -63.494
 -0.023   0.006  -0.009  -0.013   0.002 -72.797  -0.011   0.002
  0.017  -0.010   0.004 -63.454  -0.016  -0.011 -55.384  -0.013
  0.004   0.001  -0.001  -0.016 -63.494   0.002  -0.013 -55.418
 -0.020   0.006  -0.006  -0.011   0.002 -63.476  -0.009   0.002
  0.045   0.015  -0.056   8.862  -0.006  -0.007   5.243  -0.003
 -0.003  -0.003   0.008  -0.006   8.847  -0.001  -0.003   5.240
 -0.023  -0.004   0.010  -0.007  -0.001   8.857  -0.000  -0.002
 -0.016   0.002  -0.038  -0.019  -0.002   0.022  -0.014  -0.002
 -0.021   0.002  -0.015   0.005   0.025  -0.002   0.006   0.021
 -0.022   0.002  -0.024  -0.012   0.001   0.011  -0.008   0.001
  0.003   0.001   0.005  -0.002  -0.020   0.004  -0.002  -0.018
 -0.015   0.000  -0.021  -0.023  -0.001  -0.020  -0.018  -0.001
 -0.005  -0.010   0.061   0.029  -0.003  -0.027   0.023  -0.002
  0.010  -0.005   0.024   0.004  -0.019  -0.003   0.002  -0.020
  0.007  -0.007   0.038   0.021  -0.004  -0.013   0.018  -0.003
  0.002   0.001  -0.012  -0.003   0.015  -0.001  -0.002   0.014
 -0.000  -0.006   0.038   0.028  -0.003   0.009   0.026  -0.002
  0.015   0.027  -0.013  -0.034   0.007   0.036  -0.033   0.007
 -0.002   0.012  -0.008  -0.014   0.020   0.007  -0.014   0.017
  0.003   0.018  -0.010  -0.030   0.005   0.015  -0.029   0.005
 -0.006  -0.006   0.003   0.007  -0.010  -0.003   0.007  -0.008
  0.010   0.018  -0.010  -0.036   0.005  -0.002  -0.034   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.002
  0.005   0.001  -0.016  -0.001  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008  -0.000  -0.003   0.020   0.009   0.000   0.018
  0.006   0.005  -0.001   0.004   0.016  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.008   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.011
  0.008   0.010   0.001   0.023  -0.009  -0.007   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.942  15.894 -16.232   0.002   0.008  -0.012   0.001   0.007
 15.894   3.756  -6.494  -0.000  -0.002   0.000   0.001  -0.001
-16.232  -6.494  15.891  -0.032   0.006   0.015  -0.019   0.004
  0.002  -0.000  -0.032 -72.726  -0.006   0.012 -63.411  -0.009
  0.008  -0.002   0.006  -0.006 -72.731   0.002  -0.009 -63.430
 -0.012   0.000   0.015   0.012   0.002 -72.721   0.002   0.003
  0.001   0.001  -0.019 -63.411  -0.009   0.002 -55.340  -0.010
  0.007  -0.001   0.004  -0.009 -63.430   0.003  -0.010 -55.366
 -0.010  -0.001   0.007   0.002   0.003 -63.418  -0.005   0.004
 -0.009  -0.004   0.039   8.776   0.030   0.084   5.161   0.033
  0.007   0.001  -0.005   0.030   8.911  -0.015   0.033   5.312
  0.007   0.007  -0.033   0.084  -0.015   8.880   0.092  -0.017
  0.007  -0.044   0.050  -0.005  -0.004   0.016  -0.005  -0.004
 -0.009  -0.016   0.019   0.011   0.026  -0.004   0.010   0.025
 -0.008  -0.026   0.030  -0.002  -0.001   0.005  -0.003  -0.002
  0.004   0.008  -0.009  -0.004  -0.020   0.005  -0.004  -0.019
 -0.002  -0.027   0.032  -0.014  -0.003  -0.024  -0.014  -0.003
 -0.071   0.022   0.095   0.001   0.002  -0.010   0.002   0.001
 -0.018   0.007   0.035  -0.007  -0.013   0.002  -0.006  -0.010
 -0.034   0.012   0.058   0.002  -0.003  -0.002   0.002  -0.002
  0.010  -0.004  -0.019   0.002   0.009  -0.004   0.001   0.007
 -0.040   0.014   0.058   0.006   0.001   0.012   0.005   0.001
  0.129   0.055  -0.025   0.021  -0.000  -0.022   0.021   0.000
  0.044   0.022  -0.012   0.007  -0.022  -0.000   0.006  -0.024
  0.072   0.035  -0.017   0.016   0.008  -0.010   0.015   0.008
 -0.023  -0.011   0.006  -0.000   0.013   0.007   0.000   0.015
  0.079   0.036  -0.018   0.027  -0.000   0.008   0.028   0.000
 -0.001   0.000   0.003  -0.014   0.000  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.006   0.012  -0.020  -0.005
 -0.002  -0.001   0.002   0.013  -0.015  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.042  -0.005  -0.025   0.030  -0.003
  0.001   0.002   0.000   0.015  -0.002   0.009   0.021  -0.001
  0.005   0.001   0.002  -0.028   0.015   0.022  -0.029   0.023
 -0.007  -0.001  -0.005   0.053   0.004  -0.025   0.058   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.025  -0.001   0.021  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.002   0.007  -0.080   0.014   0.048  -0.087   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.006   0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.108  -0.001  -0.137   0.003   0.019   0.146  -0.003  -0.020  -0.005   0.000   0.001   0.201   0.087   0.129  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.137   0.002   2.511  -0.097  -0.268  -0.563   0.103   0.286   0.016  -0.003  -0.007   0.056   0.056   0.060  -0.031
  0.000   0.003  -0.000  -0.097   2.037   0.046   0.103  -0.057  -0.048  -0.003   0.003   0.001  -0.039   0.034  -0.036  -0.040
  0.000   0.019  -0.001  -0.268   0.046   2.172   0.286  -0.048  -0.202  -0.007   0.001   0.007  -0.053  -0.029  -0.012   0.010
 -0.000   0.146  -0.002  -0.563   0.103   0.286   0.622  -0.109  -0.305  -0.016   0.003   0.008  -0.061  -0.061  -0.065   0.034
 -0.000  -0.003   0.000   0.103  -0.057  -0.048  -0.109   0.084   0.051   0.003  -0.002  -0.001   0.042  -0.038   0.039   0.043
 -0.000  -0.020   0.001   0.286  -0.048  -0.202  -0.305   0.051   0.239   0.008  -0.001  -0.006   0.057   0.032   0.014  -0.011
  0.001  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.001
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.201  -0.000   0.056  -0.039  -0.053  -0.061   0.042   0.057   0.002  -0.001  -0.001   1.954  -0.016  -0.030   0.008
  0.000   0.087  -0.000   0.056   0.034  -0.029  -0.061  -0.038   0.032   0.002   0.002  -0.001  -0.016   1.991  -0.013   0.005
  0.000   0.129  -0.000   0.060  -0.036  -0.012  -0.065   0.039   0.014   0.002  -0.001  -0.000  -0.030  -0.013   1.979   0.003
 -0.000  -0.045   0.000  -0.031  -0.040   0.010   0.034   0.043  -0.011  -0.001  -0.001   0.000   0.008   0.005   0.003   2.000
  0.000   0.135  -0.000   0.040  -0.029  -0.062  -0.043   0.031   0.068   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.036   0.007   0.023   0.039  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.012   0.024  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.006  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.006   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.005  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.005   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.024   0.004   0.013   0.020  -0.004  -0.010  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.711  -0.001  -0.378   0.058   0.182   0.413  -0.064  -0.198  -0.012   0.002   0.006  -0.193  -0.075  -0.119   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.378   0.001   0.184  -0.029  -0.082  -0.207   0.034   0.095   0.005  -0.001  -0.002   0.087   0.034   0.070  -0.012
  0.000   0.058  -0.000  -0.029   0.010   0.013   0.034  -0.009  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.182  -0.000  -0.082   0.013   0.047   0.095  -0.015  -0.052  -0.002   0.000   0.001  -0.081  -0.011  -0.032   0.012
  0.000   0.413  -0.001  -0.207   0.034   0.095   0.234  -0.039  -0.110  -0.007   0.001   0.003  -0.095  -0.037  -0.077   0.013
 -0.000  -0.064   0.000   0.034  -0.009  -0.015  -0.039   0.007   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.198   0.001   0.095  -0.015  -0.052  -0.110   0.018   0.057   0.003  -0.001  -0.002   0.089   0.012   0.035  -0.013
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.193   0.001   0.087  -0.012  -0.081  -0.095   0.013   0.089   0.003  -0.000  -0.003   0.040   0.018   0.028  -0.008
 -0.000  -0.075   0.001   0.034  -0.056  -0.011  -0.037   0.061   0.012   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.119   0.001   0.070   0.002  -0.032  -0.077  -0.002   0.035   0.003   0.000  -0.001   0.028   0.011   0.013  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.030  -0.013  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.092  -0.008   0.011  -0.100   0.009  -0.012   0.004  -0.000   0.001   0.028   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  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   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.003   0.000  -0.001  -0.002   0.000  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000   0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0080: real time      0.0081
    FORNL :  cpu time      0.3105: real time      0.3112
    STRESS:  cpu time      2.9054: real time      2.9130
    FORCOR:  cpu time      0.4196: real time      0.4207
    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   965.95813   965.95813   965.95813
  Ewald   -1118.61273  -185.96704 -2621.62101  1062.52907   145.46279   468.10210
  Hartree 22040.83935 22817.63756 20681.60842  1023.19138   121.79346   424.96867
  E(xc)   -4580.95236 -4581.07210 -4580.20298     0.26624    -0.16942     0.29760
  Local  -36282.47569-37986.39856-33423.27650 -2092.84353  -263.72088  -891.16833
  n-local   426.43841   429.63531   416.04708    -1.26321     9.31737     1.49704
  augment  3760.59776  3759.36378  3762.25962     2.12867    -0.29803     0.49509
  Kinetic 14787.78707 14780.85967 14799.20622     6.35607   -12.82186    -4.46394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42006     0.01675    -0.02103     0.36471    -0.43658    -0.27177
  in kB      -0.28400     0.01133    -0.01422     0.24658    -0.29517    -0.18374
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.71
      direct lattice vectors                 reciprocal lattice vectors
    13.754433794  0.081978874  0.009867711     0.072454736  0.041829746 -0.000306927
    -6.810920233 11.797837519  0.055779008    -0.000503137  0.084473054 -0.000469721
     0.014878720  0.081015470 14.553602616    -0.000047198 -0.000352118  0.068713518

  length of vectors
    13.754681636 13.622801321 14.553835714     0.083663078  0.084475859  0.068714436


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.434E+03   -.123E+04 0.843E+03 -.434E+03   0.288E+01 -.715E+01 -.118E+00
   -.195E+03 0.156E+03 -.206E+03   0.199E+03 -.151E+03 0.207E+03   -.378E+01 -.577E+01 -.170E+01
   -.246E+03 0.154E+03 -.167E+03   0.251E+03 -.146E+03 0.169E+03   -.569E+01 -.796E+01 -.252E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.844E+01 0.205E+01
   -.172E+02 -.210E+03 0.278E+03   0.151E+02 0.205E+03 -.281E+03   0.207E+01 0.509E+01 0.262E+01
   0.277E+03 -.160E+03 0.180E+03   -.280E+03 0.152E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.103E+03 0.174E+03 0.402E+03   -.104E+03 -.180E+03 -.402E+03   0.142E+01 0.573E+01 -.779E-01
   -.303E+03 0.875E+02 -.259E+03   0.306E+03 -.818E+02 0.257E+03   -.277E+01 -.573E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.307E+01 -.775E+01 0.171E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.574E+00 0.144E+01 -.832E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.472E+00 0.330E+00 -.994E+00
   -.656E+02 0.187E+03 0.162E+03   0.618E+02 -.191E+03 -.165E+03   0.381E+01 0.333E+01 0.370E+01
   -.284E+03 0.382E+02 -.127E+03   0.283E+03 -.382E+02 0.127E+03   0.139E+00 0.125E-01 0.793E+00
   0.760E+02 -.123E+03 -.738E+02   -.728E+02 0.125E+03 0.763E+02   -.321E+01 -.169E+01 -.252E+01
   0.187E+03 0.108E+03 -.833E+02   -.186E+03 -.107E+03 0.824E+02   -.796E+00 -.140E+01 0.815E+00
   -.201E+02 0.288E+03 0.114E+03   0.143E+02 -.285E+03 -.117E+03   0.575E+01 -.223E+01 0.290E+01
   -.245E+03 -.235E+03 0.991E+02   0.248E+03 0.232E+03 -.912E+02   -.369E+01 0.321E+01 -.794E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.143E+03 -.270E+03   -.256E+01 0.761E+00 -.751E+01
   -.847E+01 0.358E+03 0.267E+03   0.728E+01 -.351E+03 -.267E+03   0.118E+01 -.671E+01 0.331E+00
   -.811E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.192E+01 0.832E+01 -.143E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.278E+01 -.830E+00 0.798E+01
   0.487E+02 -.282E+03 -.197E+03   -.429E+02 0.280E+03 0.200E+03   -.582E+01 0.198E+01 -.325E+01
   0.112E+03 0.352E+03 -.372E+03   -.114E+03 -.347E+03 0.368E+03   0.173E+01 -.476E+01 0.338E+01
   -.551E+01 -.902E+02 -.631E+02   0.540E+01 0.908E+02 0.634E+02   0.124E+00 -.571E+00 -.181E+00
   -.155E+02 -.128E+03 -.123E+03   0.157E+02 0.127E+03 0.127E+03   -.155E+00 0.158E+01 -.457E+01
   0.148E+03 0.368E+02 -.105E+03   -.152E+03 -.373E+02 0.103E+03   0.355E+01 0.533E+00 0.257E+01
   0.134E+03 0.372E+02 -.826E+02   -.135E+03 -.360E+02 0.785E+02   0.191E+01 -.116E+01 0.428E+01
   0.817E+02 -.291E+02 -.389E+02   -.801E+02 0.310E+02 0.359E+02   -.175E+01 -.182E+01 0.299E+01
   -.819E+02 -.149E+03 -.150E+03   0.831E+02 0.149E+03 0.154E+03   -.119E+01 0.255E+00 -.484E+01
   -.969E+02 0.771E+02 -.667E+02   0.962E+02 -.769E+02 0.663E+02   0.695E+00 -.287E+00 0.375E+00
   0.270E+02 0.157E+03 0.267E+02   -.284E+02 -.156E+03 -.309E+02   0.141E+01 -.110E+01 0.425E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.249E+01 0.195E+01 -.399E+01
   0.138E+02 0.121E+03 0.127E+03   -.137E+02 -.120E+03 -.131E+03   -.202E+00 -.143E+01 0.480E+01
   0.197E+02 0.103E+03 0.878E+02   -.198E+02 -.103E+03 -.880E+02   0.133E+00 0.545E+00 0.160E+00
   -.156E+03 -.399E+02 0.110E+03   0.159E+03 0.404E+02 -.108E+03   -.331E+01 -.554E+00 -.255E+01
   0.947E+02 -.712E+02 0.873E+02   -.943E+02 0.709E+02 -.870E+02   -.466E+00 0.310E+00 -.353E+00
   -.106E+03 0.123E+02 0.700E+02   0.105E+03 -.142E+02 -.674E+02   0.177E+01 0.189E+01 -.276E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.444E+02 0.227E+03   -.278E+01 0.250E+02 -.153E+02
   -.131E+03 0.489E+01 -.293E+03   0.132E+03 -.337E+02 0.309E+03   -.719E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.761E+01 -.123E+02 -.259E+02
   -.223E+03 -.248E+02 0.202E+03   0.244E+03 0.261E+02 -.209E+03   -.213E+02 -.129E+01 0.688E+01
   0.160E+03 -.223E+02 0.120E+03   -.164E+03 0.503E+02 -.133E+03   0.359E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.143E+03 0.163E+03 0.306E+03   -.104E+02 -.161E+02 -.218E+02
   -.726E+02 -.131E+03 0.137E+03   0.990E+02 0.120E+03 -.137E+03   -.265E+02 0.107E+02 0.392E+00
   0.290E+02 -.215E+03 -.249E+03   -.810E+01 0.232E+03 0.269E+03   -.209E+02 -.177E+02 -.201E+02
   0.167E+03 -.171E+02 0.243E+03   -.170E+03 0.415E+02 -.260E+03   0.321E+01 -.246E+02 0.167E+02
   0.129E+03 -.759E+01 0.310E+03   -.130E+03 0.362E+02 -.327E+03   0.398E+00 -.286E+02 0.170E+02
   -.236E+03 0.451E+02 -.358E+03   0.241E+03 -.721E+02 0.375E+03   -.495E+01 0.270E+02 -.175E+02
   -.251E+03 0.708E+02 0.144E+03   0.272E+03 -.689E+02 -.141E+03   -.205E+02 -.199E+01 -.302E+01
   0.207E+03 -.257E+02 -.180E+03   -.227E+03 0.232E+02 0.182E+03   0.192E+02 0.251E+01 -.161E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.156E+02 0.206E+02
   0.245E+03 0.221E+02 -.259E+03   -.266E+03 -.232E+02 0.267E+03   0.213E+02 0.112E+01 -.760E+01
   -.431E+02 0.204E+03 0.271E+03   0.222E+02 -.220E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.868E+02 0.156E+03 -.108E+03   -.115E+03 -.148E+03 0.108E+03   0.288E+02 -.866E+01 -.173E+00
   -.226E+03 0.129E+03 0.356E+03   0.218E+03 -.141E+03 -.382E+03   0.778E+01 0.126E+02 0.260E+02
   -.170E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.688E+01 -.311E+02 -.725E+01
   -.172E+03 -.312E+03 0.468E+02   0.164E+03 0.345E+03 -.414E+02   0.764E+01 -.331E+02 -.544E+01
   0.408E+03 -.574E+02 -.152E+02   -.436E+03 0.435E+02 0.290E+02   0.277E+02 0.139E+02 -.137E+02
   -.200E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.186E+03 -.372E+03 0.443E+02   0.172E+03 0.403E+03 -.454E+02   0.141E+02 -.314E+02 0.109E+01
   0.387E+03 -.199E+03 -.135E+02   -.415E+03 0.198E+03 0.292E+02   0.274E+02 0.755E+00 -.158E+02
   -.200E+03 0.231E+03 -.148E+03   0.209E+03 -.241E+03 0.159E+03   -.914E+01 0.999E+01 -.113E+02
   0.301E+03 -.287E+03 0.553E+02   -.330E+03 0.288E+03 -.400E+02   0.293E+02 -.715E+00 -.153E+02
   -.556E+02 0.273E+03 0.527E+02   0.756E+02 -.275E+03 -.383E+02   -.200E+02 0.183E+01 -.144E+02
   0.215E+03 -.307E+03 0.139E+03   -.227E+03 0.319E+03 -.152E+03   0.120E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.380E+02   0.426E+03 -.206E+03 0.266E+02   -.308E+02 -.252E+01 0.115E+02
   0.182E+03 -.849E+02 0.222E+03   -.192E+03 0.907E+02 -.232E+03   0.978E+01 -.573E+01 0.976E+01
   0.607E+02 -.290E+03 -.217E+02   -.813E+02 0.295E+03 0.585E+01   0.207E+02 -.550E+01 0.159E+02
   -.396E+03 0.564E+02 0.275E+02   0.423E+03 -.420E+02 -.409E+02   -.270E+02 -.144E+02 0.134E+02
   -.382E+03 0.196E+03 -.106E+02   0.409E+03 -.197E+03 -.623E+01   -.268E+02 0.324E+00 0.169E+02
   0.135E+03 0.385E+03 -.194E+03   -.123E+03 -.416E+03 0.193E+03   -.119E+02 0.313E+02 0.793E+00
   0.191E+03 0.291E+03 -.825E+02   -.185E+03 -.322E+03 0.755E+02   -.679E+01 0.310E+02 0.703E+01
   0.162E+03 0.296E+03 -.418E+02   -.154E+03 -.329E+03 0.380E+02   -.848E+01 0.338E+02 0.378E+01
   0.889E+02 -.104E+03 -.301E+03   -.678E+02 0.110E+03 0.326E+03   -.212E+02 -.609E+01 -.244E+02
   0.478E+02 -.238E+03 -.344E+03   -.244E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.859E+02 0.338E+03   0.114E+02 -.209E+02 -.179E+02
   -.105E+02 0.280E+03 0.267E+03   -.134E+02 -.294E+03 -.291E+03   0.241E+02 0.138E+02 0.243E+02
   -.116E+03 -.153E+03 0.208E+03   0.131E+03 0.130E+03 -.221E+03   -.151E+02 0.222E+02 0.134E+02
   0.112E+03 0.167E+03 -.269E+03   -.128E+03 -.146E+03 0.280E+03   0.161E+02 -.206E+02 -.113E+02
   -.659E+02 0.136E+03 0.331E+03   0.436E+02 -.142E+03 -.354E+03   0.223E+02 0.594E+01 0.231E+02
   0.120E+03 0.998E+02 -.183E+03   -.141E+03 -.854E+02 0.192E+03   0.205E+02 -.146E+02 -.991E+01
   -.138E+03 -.118E+03 0.220E+03   0.158E+03 0.103E+03 -.231E+03   -.200E+02 0.149E+02 0.109E+02
   -.102E+03 -.111E+03 0.333E+03   0.115E+03 0.906E+02 -.351E+03   -.123E+02 0.205E+02 0.185E+02
   0.195E+02 -.272E+03 -.361E+03   0.441E+01 0.287E+03 0.385E+03   -.241E+02 -.154E+02 -.237E+02
   -.495E+02 0.236E+03 0.369E+03   0.267E+02 -.249E+03 -.391E+03   0.228E+02 0.125E+02 0.219E+02
   0.241E+03 -.100E+03 0.379E+03   -.254E+03 0.976E+02 -.401E+03   0.124E+02 0.239E+01 0.224E+02
   -.198E+03 0.718E+02 -.378E+03   0.208E+03 -.699E+02 0.398E+03   -.996E+01 -.192E+01 -.195E+02
   0.494E+02 -.270E+02 0.551E+03   -.580E+02 0.261E+02 -.575E+03   0.858E+01 0.901E+00 0.248E+02
   0.178E+03 -.141E+02 0.305E+03   -.172E+03 0.336E+02 -.328E+03   -.510E+01 -.194E+02 0.227E+02
   -.198E+03 0.321E+02 -.296E+03   0.196E+03 -.530E+02 0.320E+03   0.185E+01 0.210E+02 -.241E+02
   -.230E+03 0.955E+02 -.419E+03   0.243E+03 -.936E+02 0.441E+03   -.126E+02 -.189E+01 -.229E+02
   0.135E+03 -.233E+03 -.669E+02   -.139E+03 0.246E+03 0.464E+02   0.335E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.602E+01 -.161E+02 0.744E+01
   0.146E+03 0.281E+03 -.869E+02   -.146E+03 -.297E+03 0.611E+02   -.482E-01 0.167E+02 0.261E+02
   -.502E+03 0.409E+02 0.389E+02   0.525E+03 -.463E+02 -.462E+02   -.229E+02 0.546E+01 0.733E+01
   0.166E+03 0.364E+03 -.232E+01   -.170E+03 -.391E+03 -.219E+02   0.381E+01 0.263E+02 0.242E+02
   0.839E+02 0.278E+03 0.107E+02   -.845E+02 -.303E+03 -.328E+02   0.543E+00 0.251E+02 0.223E+02
   -.373E+03 0.752E+02 -.731E+02   0.398E+03 -.834E+02 0.546E+02   -.250E+02 0.817E+01 0.185E+02
   -.400E+03 0.668E+02 0.101E+03   0.417E+03 -.718E+02 -.108E+03   -.172E+02 0.498E+01 0.706E+01
   -.470E+02 -.277E+03 -.208E+03   0.477E+02 0.285E+03 0.200E+03   -.772E+00 -.862E+01 0.782E+01
   0.431E+03 -.575E+02 -.119E+03   -.449E+03 0.623E+02 0.126E+03   0.182E+02 -.472E+01 -.708E+01
   -.868E+02 0.317E+03 0.148E+03   0.867E+02 -.334E+03 -.140E+03   0.367E-01 0.172E+02 -.818E+01
   0.313E+03 0.177E+03 -.119E+03   -.329E+03 -.173E+03 0.127E+03   0.166E+02 -.447E+01 -.759E+01
   0.377E+03 -.801E+02 0.105E+03   -.403E+03 0.883E+02 -.872E+02   0.256E+02 -.821E+01 -.182E+02
   -.135E+03 0.232E+03 0.971E+02   0.141E+03 -.243E+03 -.767E+02   -.509E+01 0.120E+02 -.204E+02
   -.128E+03 0.265E+03 0.208E+03   0.133E+03 -.279E+03 -.200E+03   -.445E+01 0.140E+02 -.770E+01
   -.174E+03 -.351E+03 -.133E+02   0.179E+03 0.376E+03 0.368E+02   -.507E+01 -.259E+02 -.236E+02
   -.999E+02 -.272E+03 0.547E+02   0.101E+03 0.295E+03 -.321E+02   -.729E+00 -.237E+02 -.226E+02
   -.149E+03 -.277E+03 0.670E+02   0.149E+03 0.293E+03 -.411E+02   0.191E+00 -.156E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.372E+01 0.294E+01   -.108E-11 -.796E-12 0.185E-12   -.119E+02 0.393E+01 -.309E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23666      6.28716      4.43574         0.051151     -0.030399     -0.071288
      1.53738      5.25839     11.29255        -0.006372     -0.015253     -0.044156
      8.42931      1.31434      6.39923        -0.023917      0.020980     -0.025966
     -1.48035     10.65988      8.21488        -0.036002      0.022250      0.015959
      5.44044      6.70901      3.31410        -0.031758     -0.014231      0.048890
     -3.00210      8.00939      8.10513         0.000856     -0.027570     -0.038211
      3.85308      4.13230      3.33196        -0.031694     -0.001525     -0.104638
      3.19046      7.87790     11.26111         0.016684      0.003731      0.008215
      9.95355      3.95178      6.52989        -0.034644      0.000441      0.029515
     -3.66156     11.85911     13.07560        -0.005520      0.004528      0.013672
     -1.52306      2.75893     12.98736         0.003213     -0.012423     -0.006604
      5.38426      9.18255     13.16830         0.014075      0.025347      0.006063
     -5.23400      9.16434      1.63913        -0.002525      0.009676     -0.011055
      1.57473      2.75995      1.50533        -0.031085     -0.036394     -0.011711
     10.62339      0.11196      1.54017        -0.022799      0.007941     -0.024792
     -1.50989      5.27555      8.15247        -0.044905     -0.003765     -0.022544
      3.16710      7.85112      8.20406         0.024701      0.015727     -0.021003
     10.00661      3.93184      3.36820         0.003094      0.001876      0.014405
      5.34572      1.37676      3.37677        -0.010362      0.024017      0.016183
      1.65895     10.63709     11.21991         0.015006     -0.020852      0.021249
     -3.04112      8.03917     11.25408         0.008202      0.007465     -0.001996
      8.47129      6.68630      6.46882         0.012705     -0.006338      0.037810
      3.81173      4.13702      6.43007         0.020754      0.026937     -0.055839
     -1.48893      2.69276      1.62969         0.003868      0.026394      0.086718
     -1.42763     10.72863     11.34463         0.063598      0.068397     -0.001555
     -1.47858      5.30462     11.35577         0.018462      0.030441     -0.177085
      5.38019      1.32200      6.44431        -0.049149      0.085446      0.038523
      5.46189      9.19745      1.71376        -0.119975      0.168801     -0.143830
      5.43169      6.75594      6.48005         0.082171      0.081053      0.131846
     -3.68642     11.81150      1.58347        -0.057232     -0.004876     -0.012578
      1.53266      5.17220      8.16807        -0.068559     -0.052295     -0.046511
      1.58038     10.63677      8.13915        -0.009401      0.048634      0.029988
      8.40061      1.25518      3.25470        -0.087888      0.017336      0.084012
      8.46588      9.28971     13.00348        -0.006435      0.021171     -0.033927
      8.45253      6.66724      3.25944         0.052078     -0.083536      0.145438
     10.65154      0.17428     13.04316        -0.023120     -0.058410     -0.025113
      1.53960      2.80109     12.94558         0.024318     -0.063664     -0.048545
     11.77635      1.34962      1.94113         0.004644      0.019153      0.007378
     -1.89268      9.32900     11.67040        -0.039173     -0.087979      0.024242
      0.01427      5.49724     11.82786         0.028199     -0.009868      0.018183
     -1.80926      6.94779      7.94661        -0.002975      0.028471      0.014699
      1.97208      6.60235      7.90822         0.012345      0.034356      0.043460
      6.86477      1.59236      6.82964         0.028002     -0.002472      0.005469
      4.90033     10.87393     13.13251         0.004848      0.000275      0.015549
      6.86987      9.58825      2.14020         0.054674     -0.037117      0.034350
     -4.80932     10.62880     12.65260         0.002961     -0.021206     -0.001559
      8.87012      2.64923      2.91261         0.013505      0.041969     -0.027960
      5.01659      5.33482      6.84693        -0.026656     -0.067475     -0.012571
      5.02592      3.04416      3.45815         0.001080     -0.029430      0.028872
      2.01723      8.98355     11.26526        -0.012074      0.005233     -0.017074
      0.08154     10.38861      7.79432         0.010644      0.009723     -0.004379
      8.76355      5.01451      6.70449         0.001288     -0.011406     -0.014841
      0.13066      2.45454     12.48352        -0.044758      0.020712      0.012381
      2.00706      1.05419      1.50336        -0.004607      0.001476     -0.015248
      6.96467      6.47100      2.77961        -0.004325      0.045304     -0.023457
     11.39574      3.80200      2.33916         0.032504     -0.031453     -0.037431
     -2.29368     11.78534     12.00039        -0.002697     -0.004187      0.011241
     -2.08277      4.17908     12.17422        -0.013343     -0.076597      0.076444
     11.19246      4.21439      7.48515         0.005488      0.013097      0.015375
      4.42350      7.77224      6.98521         0.000431     -0.024927     -0.016380
      4.86751      0.27207      7.45629         0.003103     -0.037974      0.036899
      4.32662      8.17081     12.33404        -0.019846     -0.015416     -0.007079
      4.92172      8.12161      2.69689        -0.058550     -0.076994      0.082868
      4.26295      0.43601      2.43438         0.040117      0.032772      0.039276
     -4.22545      7.74480      7.12959         0.016610      0.004284      0.010387
      2.10785      3.90923     12.01408        -0.001123      0.027096     -0.005496
      2.68742      3.70786      2.34659         0.084835      0.052543      0.032473
      2.70025     11.64426     12.15238         0.033291      0.000783      0.026216
      9.04641      7.80916      2.45639         0.005012      0.031039     -0.037291
      2.07533     11.68739      7.11551        -0.023230     -0.030361      0.017798
      2.52275      4.16645      7.59704         0.007354      0.020018     -0.004822
     -4.42403      8.17301     12.29648         0.015391     -0.002588      0.009868
      9.27625      0.18669      2.64013         0.046268     -0.064504     -0.047419
     -0.05348      2.83847      2.11296        -0.022395     -0.005819     -0.022920
      0.01540     10.94895     11.73329        -0.032496     -0.016499      0.001382
     -2.19558      6.58540     11.69180         0.003465      0.002751      0.015067
      0.14753      4.91152      7.64241         0.093388      0.004383      0.027834
      2.34559      9.37885      7.89383         0.020746     -0.032107      0.002853
      4.58452      2.57567      6.65670         0.027969     -0.074354     -0.048942
      7.02106      9.13622     12.56357         0.001324     -0.004684      0.004817
      4.51982     10.36744      1.86493         0.120782     -0.190532      0.005197
      2.45975      1.61968     12.75823        -0.005810      0.020076      0.020656
      9.18305      5.39424      2.91319        -0.070826      0.098283      0.004284
      6.81662      7.06106      6.98558        -0.100823     -0.009458     -0.044111
      6.96522      1.03636      2.83058         0.020643      0.016140     -0.005597
     -2.38126      9.49951      7.68591         0.007867      0.021696      0.000417
      2.47279      6.45548     11.68886         0.000721     -0.002026      0.002107
      4.53928      5.52143      2.78256        -0.003680      0.045448     -0.016200
     11.28541      1.46932     12.55156         0.040155      0.070672     -0.002408
     -4.23916     10.49431      2.11490        -0.003832     -0.013513      0.009078
      9.33461      2.46068      6.95352        -0.002533      0.012969      0.012459
     -1.56907      2.94866      0.12849         0.001366     -0.001072     -0.054689
     -1.55000     10.97424      9.79922        -0.001977     -0.015208     -0.013006
     -1.46432      4.95121      9.89480         0.004192      0.016526      0.186989
      3.78504      7.71510      9.77719         0.007388     -0.007402     -0.000279
      5.29932      0.75568      5.05042         0.011300     -0.050846     -0.091796
      5.44087      8.62010      0.31251         0.018762     -0.005475      0.122786
     -3.13590     11.61238      0.16526         0.010411     -0.027077     -0.015711
     10.40641      3.80483      4.99921        -0.000091     -0.020777     -0.043021
      5.45506      6.87535      4.92113        -0.023489      0.002178     -0.215093
     -3.47721      8.15267      9.62980         0.005395      0.016431      0.061306
      1.52544      4.91373      9.71112         0.013590     -0.007317      0.084703
      3.25655      4.45922      4.82125         0.016487      0.017885      0.004551
     10.08193      0.37071     14.45563        -0.012821      0.030652      0.059554
      8.58902      9.06813     14.50775         0.002360      0.002253      0.071478
      8.48091      1.04574      4.80667        -0.019034      0.015706     -0.031522
      1.70168     11.20944      9.53070        -0.011841     -0.006907     -0.057798
      1.55376      3.32805     14.36380        -0.015012      0.047805      0.068276
      8.43120      6.99634      4.72611        -0.012486      0.005809     -0.192662
 -----------------------------------------------------------------------------------
    total drift:                               -0.390335      0.206553     -0.148432


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.87583812 eV

  energy  without entropy=    -1008.87583812  energy(sigma->0) =    -1008.87583812
 
 d Force = 0.8732025E-03[-0.623E-02, 0.797E-02]  d Energy = 0.3536819E-02-0.266E-02
 d Force =-0.4936243E+01[-0.497E+01,-0.490E+01]  d Ewald  =-0.5130095E+01 0.194E+00


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


    POTLOK:  cpu time      2.4194: real time      2.4255


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


 stress matrix after NEB project (eV)
     -0.42006      0.36732     -0.27177
      0.36471      0.01675     -0.43535
     -0.27189     -0.43658     -0.02103
  FORCES: max atom, RMS     0.252140    0.079512
  FORCE total and by dimension    0.830127    0.215093
  Stress total and by dimension    0.986416    0.436576
 Conjugate gradient step on ions:
 trial-energy change:   -0.003537  1 .order   -0.000863   -0.008001    0.006275
  (g-gl).g = 0.778E-02      g.g   = 0.948E-02  gl.gl    = 0.175E+00
 g(Force)  = 0.942E-02   g(Stress)= 0.530E-04 ortho     = 0.170E-02
 gamma     =   0.04440
 trial     =   0.83757
 opt step  =   0.63942  (harmonic =   0.46942) maximal distance =0.00908558
 next E    = -1008.876545   (d E  =  -0.00424)


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45414.21 KBytes
  max/ min on nodes  :       1597.45       1005.01

    ORTHCH:  cpu time      0.2025: real time      0.2030
    POTLOK:  cpu time      2.3326: real time      2.3385
    EDDIAG:  cpu time      0.5548: real time      0.5563
     LOOP+:  cpu time    128.8904: real time    129.2417


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      3.0407: real time      3.0491
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0485: real time      3.0570

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.1361944E-02  (-0.4487918E-01)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3475318 magnetization       0.0286475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.54738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47837011
  PAW double counting   =     84550.64569817   -91984.80628569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82701715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87446749 eV

  energy without entropy =    -1008.87446749  energy(sigma->0) =    -1008.87446749


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




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


    TRIAL :  cpu time      3.4690: real time      3.4788
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4705: real time      3.4803

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.9132242E-03  (-0.9132223E-03)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3475318 magnetization       0.0286475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.54738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47837011
  PAW double counting   =     84550.64569817   -91984.80628569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82793037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87538071 eV

  energy without entropy =    -1008.87538071  energy(sigma->0) =    -1008.87538071


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




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


    TRIAL :  cpu time      3.0284: real time      3.0367
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0293: real time      3.0381

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.6484681E-04  (-0.6484664E-04)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3475318 magnetization       0.0286475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.54738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47837011
  PAW double counting   =     84550.64569817   -91984.80628569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82799522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87544556 eV

  energy without entropy =    -1008.87544556  energy(sigma->0) =    -1008.87544556


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




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


    TRIAL :  cpu time      2.3403: real time      2.3470
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.3415: real time      2.3483

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2776374E-05  (-0.2776265E-05)
 number of electron     770.9999852 magnetization       1.0000000
 augmentation part      164.3475318 magnetization       0.0286475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.54738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47837011
  PAW double counting   =     84550.64569817   -91984.80628569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82799799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87544833 eV

  energy without entropy =    -1008.87544833  energy(sigma->0) =    -1008.87544833


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




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


    TRIAL :  cpu time      2.0429: real time      2.0485
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      2.1956: real time      2.2017

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.6080227E-06  (-0.6077067E-06)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3450486 magnetization       0.0285041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.54738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47837011
  PAW double counting   =     84550.64569817   -91984.80628569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.82799860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87544894 eV

  energy without entropy =    -1008.87544894  energy(sigma->0) =    -1008.87544894


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      1.7853: real time      1.7897
    TRIAL :  cpu time      2.0076: real time      2.0134
    CORREC:  cpu time      3.3300: real time      3.3387
    CHARGE:  cpu time      0.1904: real time      0.1909
    --------------------------------------------
      LOOP:  cpu time      7.7820: real time      7.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460501E-03  (-0.1258545E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3457885 magnetization       0.0284969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65537.85983218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36431493
  PAW double counting   =     84555.58691947   -91989.82829075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.32085483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87559499 eV

  energy without entropy =    -1008.87559499  energy(sigma->0) =    -1008.87559499


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5443: real time      0.5483
    SETDIJ:  cpu time      1.8807: real time      1.8854
    TRIAL :  cpu time      1.9261: real time      1.9316
    CORREC:  cpu time      2.9188: real time      2.9262
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.4235: real time      7.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325835E-04  ( 0.1112163E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3463853 magnetization       0.0283956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65538.03221970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37264049
  PAW double counting   =     84555.58305886   -91989.87890548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.10233079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87560825 eV

  energy without entropy =    -1008.87560825  energy(sigma->0) =    -1008.87560825


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.8948: real time      1.8995
    TRIAL :  cpu time      1.9018: real time      1.9112
    CORREC:  cpu time      3.2832: real time      3.2921
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.7048: real time      7.7294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7031455E-04  (-0.2087370E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3476161 magnetization       0.0284438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65538.33977621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39662861
  PAW double counting   =     84554.47386447   -91988.69460251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.89394129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87567857 eV

  energy without entropy =    -1008.87567857  energy(sigma->0) =    -1008.87567857


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4694
    SETDIJ:  cpu time      1.8461: real time      1.8507
    TRIAL :  cpu time      2.0022: real time      2.0078
    CORREC:  cpu time      3.3943: real time      3.4033
    CHARGE:  cpu time      0.1532: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.8647: real time      7.8862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696071E-04  (-0.1994991E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3500657 magnetization       0.0285710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65538.61170967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41457904
  PAW double counting   =     84553.90834897   -91988.14603895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.62303329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87570553 eV

  energy without entropy =    -1008.87570553  energy(sigma->0) =    -1008.87570553


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4659
    SETDIJ:  cpu time      1.8581: real time      1.8627
    TRIAL :  cpu time      2.0420: real time      2.0480
    CORREC:  cpu time      3.3544: real time      3.3633
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.8806: real time      7.9018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943375E-04  (-0.5325362E-05)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3506204 magnetization       0.0285801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.10694328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45017848
  PAW double counting   =     84552.51322525   -91986.74509495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.16924883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87573496 eV

  energy without entropy =    -1008.87573496  energy(sigma->0) =    -1008.87573496


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4662
    SETDIJ:  cpu time      1.8660: real time      1.8706
    TRIAL :  cpu time      2.0762: real time      2.0819
    CORREC:  cpu time      3.3475: real time      3.3562
    CHARGE:  cpu time      0.1535: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.9091: real time      7.9300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024417E-04  (-0.6106952E-05)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507713 magnetization       0.0285486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.22167212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45916865
  PAW double counting   =     84552.09042526   -91986.30873683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.07707854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87574520 eV

  energy without entropy =    -1008.87574520  energy(sigma->0) =    -1008.87574520


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8656: real time      1.8701
    TRIAL :  cpu time      1.9632: real time      1.9690
    CORREC:  cpu time      3.3038: real time      3.3127
    EDDIAG:  cpu time      0.5333: real time      0.5348
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      8.2772: real time      8.2995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5042835E-05  (-0.4224044E-05)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507361 magnetization       0.0285023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.98758683
  Ewald energy   TEWEN  =     -3927.08228007
  -Hartree energ DENC   =    -65539.26044156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46256535
  PAW double counting   =     84551.89434218   -91986.10124509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.05311949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87575025 eV

  energy without entropy =    -1008.87575025  energy(sigma->0) =    -1008.87575025


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


  average scaling for gradient   0.6049


 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 -85.9540       2 -53.8188       3 -54.2035       4 -54.1970       5 -53.9214
       6 -51.6728       7 -52.4065       8 -51.9422       9 -51.6930      10-105.9907
      11-105.8699      12-105.4182      13-105.8711      14-105.5221      15-105.9806
      16-104.7371      17-105.6321      18-105.3232      19-105.8026      20-105.6650
      21-105.3430      22-104.7308      23-105.9922      24 -84.8874      25 -85.4933
      26 -85.2006      27 -86.1230      28 -85.4153      29 -85.2252      30 -85.0529
      31 -85.2371      32 -86.0358      33 -85.5182      34 -84.8711      35 -85.1798
      36 -85.0155      37 -85.4067      38-125.2758      39-125.4976      40-126.2300
      41-123.4952      42-125.3896      43-126.8640      44-125.2402      45-125.5614
      46-125.2716      47-125.5106      48-125.4159      49-124.2960      50-123.9442
      51-126.8171      52-123.5157      53-125.5447      54-125.2685      55-126.1965
      56-125.0285      57-125.5609      58-125.3685      59-123.4430      60-125.2913
      61-126.7788      62-123.8070      63-126.2921      64-125.4265      65-123.4140
      66-126.2278      67-124.1501      68-125.3174      69-125.3452      70-126.7372
      71-125.4224      72-125.0302      73-125.5820      74-125.0794      75-125.5043
      76-125.3292      77-125.0330      78-125.8974      79-126.0571      80-125.0301
      81-125.6177      82-125.6276      83-125.3017      84-125.0034      85-125.5649
      86-125.0785      87-125.0281      88-125.2444      89-125.2672      90-125.2836
      91-125.0885      92-125.2890      93-126.5957      94-125.1405      95-123.8035
      96-125.9507      97-125.4220      98-125.3423      99-123.6818     100-126.3300
     101-123.6552     102-126.2826     103-124.7856     104-125.3094     105-125.2763
     106-126.6174     107-125.8936     108-125.4464     109-125.1367
 
 
 
 E-fermi :   1.4044     XC(G=0):  -6.5217     alpha+bet : -5.9347

 Fermi energy:         1.4044064191

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1514      1.00000
      2    -140.1437      1.00000
      3    -139.8712      1.00000
      4    -139.7651      1.00000
      5    -138.3419      1.00000
      6    -137.8806      1.00000
      7    -137.6271      1.00000
      8    -137.6062      1.00000
      9    -113.3108      1.00000
     10    -106.8170      1.00000
     11    -106.8143      1.00000
     12    -106.8046      1.00000
     13    -106.6942      1.00000
     14    -106.6936      1.00000
     15    -106.6258      1.00000
     16    -106.4864      1.00000
     17    -106.4548      1.00000
     18    -106.3455      1.00000
     19    -106.2413      1.00000
     20    -106.1666      1.00000
     21    -106.1460      1.00000
     22    -105.5607      1.00000
     23    -105.5546      1.00000
     24     -94.4011      1.00000
     25     -94.3934      1.00000
     26     -94.3841      1.00000
     27     -94.3782      1.00000
     28     -94.3199      1.00000
     29     -94.3125      1.00000
     30     -94.1129      1.00000
     31     -94.1013      1.00000
     32     -94.0539      1.00000
     33     -94.0063      1.00000
     34     -93.9962      1.00000
     35     -93.9451      1.00000
     36     -92.5816      1.00000
     37     -92.5563      1.00000
     38     -92.5364      1.00000
     39     -92.1267      1.00000
     40     -92.0867      1.00000
     41     -92.0705      1.00000
     42     -91.8851      1.00000
     43     -91.8646      1.00000
     44     -91.8244      1.00000
     45     -91.8147      1.00000
     46     -91.8037      1.00000
     47     -91.7943      1.00000
     48     -69.2589      1.00000
     49     -69.2189      1.00000
     50     -69.1891      1.00000
     51     -66.5678      1.00000
     52     -66.5539      1.00000
     53     -66.5471      1.00000
     54     -66.5428      1.00000
     55     -66.5419      1.00000
     56     -66.5346      1.00000
     57     -66.5328      1.00000
     58     -66.5252      1.00000
     59     -66.5223      1.00000
     60     -66.4364      1.00000
     61     -66.4354      1.00000
     62     -66.4259      1.00000
     63     -66.4255      1.00000
     64     -66.4081      1.00000
     65     -66.4059      1.00000
     66     -66.3799      1.00000
     67     -66.3573      1.00000
     68     -66.3261      1.00000
     69     -66.2435      1.00000
     70     -66.2185      1.00000
     71     -66.2099      1.00000
     72     -66.1946      1.00000
     73     -66.1855      1.00000
     74     -66.1471      1.00000
     75     -66.0987      1.00000
     76     -66.0825      1.00000
     77     -66.0414      1.00000
     78     -65.9966      1.00000
     79     -65.9806      1.00000
     80     -65.9343      1.00000
     81     -65.9223      1.00000
     82     -65.9018      1.00000
     83     -65.8995      1.00000
     84     -65.8804      1.00000
     85     -65.8634      1.00000
     86     -65.8423      1.00000
     87     -65.3309      1.00000
     88     -65.3240      1.00000
     89     -65.2926      1.00000
     90     -65.2864      1.00000
     91     -65.2425      1.00000
     92     -65.2375      1.00000
     93     -25.6586      1.00000
     94     -25.3435      1.00000
     95     -24.9487      1.00000
     96     -24.9373      1.00000
     97     -24.9226      1.00000
     98     -24.8608      1.00000
     99     -24.6500      1.00000
    100     -24.6244      1.00000
    101     -24.5213      1.00000
    102     -24.4854      1.00000
    103     -24.3424      1.00000
    104     -24.2891      1.00000
    105     -24.1705      1.00000
    106     -24.1507      1.00000
    107     -23.8985      1.00000
    108     -23.3331      1.00000
    109     -23.2914      1.00000
    110     -23.1457      1.00000
    111     -23.1145      1.00000
    112     -22.9417      1.00000
    113     -22.8639      1.00000
    114     -22.8290      1.00000
    115     -22.6999      1.00000
    116     -22.6152      1.00000
    117     -22.5737      1.00000
    118     -22.5432      1.00000
    119     -22.4797      1.00000
    120     -22.4507      1.00000
    121     -22.3587      1.00000
    122     -22.3110      1.00000
    123     -22.2600      1.00000
    124     -22.2331      1.00000
    125     -22.2306      1.00000
    126     -22.2182      1.00000
    127     -22.1848      1.00000
    128     -22.1437      1.00000
    129     -22.1238      1.00000
    130     -22.0561      1.00000
    131     -22.0096      1.00000
    132     -21.9816      1.00000
    133     -21.9697      1.00000
    134     -21.9660      1.00000
    135     -21.9569      1.00000
    136     -21.9422      1.00000
    137     -21.9211      1.00000
    138     -21.9007      1.00000
    139     -21.8890      1.00000
    140     -21.8813      1.00000
    141     -21.8645      1.00000
    142     -21.8474      1.00000
    143     -21.8291      1.00000
    144     -21.7852      1.00000
    145     -21.7743      1.00000
    146     -21.7408      1.00000
    147     -21.7264      1.00000
    148     -21.7249      1.00000
    149     -21.7013      1.00000
    150     -21.6717      1.00000
    151     -21.6482      1.00000
    152     -21.6267      1.00000
    153     -21.2358      1.00000
    154     -20.7244      1.00000
    155     -20.6384      1.00000
    156     -20.5370      1.00000
    157     -20.4321      1.00000
    158     -20.3634      1.00000
    159     -20.0179      1.00000
    160     -19.9863      1.00000
    161     -19.7988      1.00000
    162     -19.7310      1.00000
    163     -19.6975      1.00000
    164     -19.5258      1.00000
    165     -14.0806      1.00000
    166     -13.3007      1.00000
    167     -13.2474      1.00000
    168     -13.1711      1.00000
    169     -12.9958      1.00000
    170     -12.5813      1.00000
    171     -12.1833      1.00000
    172     -12.1169      1.00000
    173     -12.0705      1.00000
    174     -12.0459      1.00000
    175     -11.7761      1.00000
    176     -11.7720      1.00000
    177     -11.7463      1.00000
    178     -11.4901      1.00000
    179     -11.3689      1.00000
    180     -10.8012      1.00000
    181     -10.7633      1.00000
    182     -10.7342      1.00000
    183     -10.6664      1.00000
    184     -10.4425      1.00000
    185     -10.2893      1.00000
    186     -10.2380      1.00000
    187     -10.1619      1.00000
    188     -10.1202      1.00000
    189     -10.0147      1.00000
    190      -9.9786      1.00000
    191      -9.9089      1.00000
    192      -9.8593      1.00000
    193      -9.7530      1.00000
    194      -9.7266      1.00000
    195      -9.6909      1.00000
    196      -9.5365      1.00000
    197      -9.4912      1.00000
    198      -9.4850      1.00000
    199      -9.3648      1.00000
    200      -9.3185      1.00000
    201      -9.2656      1.00000
    202      -9.2337      1.00000
    203      -9.1330      1.00000
    204      -9.1181      1.00000
    205      -9.0435      1.00000
    206      -9.0008      1.00000
    207      -8.9554      1.00000
    208      -8.8858      1.00000
    209      -8.8779      1.00000
    210      -8.8438      1.00000
    211      -8.8124      1.00000
    212      -8.8013      1.00000
    213      -8.7614      1.00000
    214      -8.7442      1.00000
    215      -8.6959      1.00000
    216      -8.6182      1.00000
    217      -8.5592      1.00000
    218      -8.4985      1.00000
    219      -8.4697      1.00000
    220      -8.4187      1.00000
    221      -8.4071      1.00000
    222      -8.3606      1.00000
    223      -8.2538      1.00000
    224      -8.2049      1.00000
    225      -7.9347      1.00000
    226      -7.8780      1.00000
    227      -7.6215      1.00000
    228      -7.5932      1.00000
    229      -7.4118      1.00000
    230      -7.3693      1.00000
    231      -7.3359      1.00000
    232      -7.3045      1.00000
    233      -7.1751      1.00000
    234      -7.1308      1.00000
    235      -7.0945      1.00000
    236      -7.0264      1.00000
    237      -6.9777      1.00000
    238      -6.9668      1.00000
    239      -6.8243      1.00000
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    249      -6.5077      1.00000
    250      -6.4759      1.00000
    251      -6.4659      1.00000
    252      -6.4491      1.00000
    253      -6.4047      1.00000
    254      -6.3833      1.00000
    255      -6.3668      1.00000
    256      -6.3556      1.00000
    257      -6.3359      1.00000
    258      -6.3000      1.00000
    259      -6.2802      1.00000
    260      -6.2444      1.00000
    261      -6.2136      1.00000
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    263      -6.1227      1.00000
    264      -6.0992      1.00000
    265      -6.0661      1.00000
    266      -5.9548      1.00000
    267      -5.9261      1.00000
    268      -5.8684      1.00000
    269      -5.8481      1.00000
    270      -5.8266      1.00000
    271      -5.8157      1.00000
    272      -5.8036      1.00000
    273      -5.7915      1.00000
    274      -5.7724      1.00000
    275      -5.7307      1.00000
    276      -5.6905      1.00000
    277      -5.6734      1.00000
    278      -5.5511      1.00000
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    280      -5.4854      1.00000
    281      -5.4602      1.00000
    282      -5.4454      1.00000
    283      -5.4221      1.00000
    284      -5.3846      1.00000
    285      -5.3695      1.00000
    286      -5.3435      1.00000
    287      -5.3347      1.00000
    288      -5.3234      1.00000
    289      -5.3035      1.00000
    290      -5.2600      1.00000
    291      -5.2548      1.00000
    292      -5.2292      1.00000
    293      -5.2061      1.00000
    294      -5.1799      1.00000
    295      -5.1522      1.00000
    296      -5.1366      1.00000
    297      -5.1188      1.00000
    298      -5.0954      1.00000
    299      -5.0924      1.00000
    300      -5.0844      1.00000
    301      -5.0747      1.00000
    302      -5.0412      1.00000
    303      -5.0209      1.00000
    304      -5.0090      1.00000
    305      -5.0037      1.00000
    306      -4.9720      1.00000
    307      -4.9356      1.00000
    308      -4.9264      1.00000
    309      -4.8956      1.00000
    310      -4.8417      1.00000
    311      -4.8285      1.00000
    312      -4.7815      1.00000
    313      -4.7624      1.00000
    314      -4.6855      1.00000
    315      -4.6630      1.00000
    316      -4.6392      1.00000
    317      -4.6020      1.00000
    318      -4.5641      1.00000
    319      -4.5095      1.00000
    320      -4.4927      1.00000
    321      -4.4577      1.00000
    322      -4.4391      1.00000
    323      -4.3765      1.00000
    324      -4.3431      1.00000
    325      -4.3315      1.00000
    326      -4.2783      1.00000
    327      -4.2649      1.00000
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    520       9.5634      0.00000
 Fermi energy:         1.4044064191

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1514      1.00000
      2    -140.1437      1.00000
      3    -139.8709      1.00000
      4    -139.7651      1.00000
      5    -138.3418      1.00000
      6    -137.8806      1.00000
      7    -137.6271      1.00000
      8    -137.6062      1.00000
      9    -113.2194      1.00000
     10    -106.8165      1.00000
     11    -106.8143      1.00000
     12    -106.8046      1.00000
     13    -106.6941      1.00000
     14    -106.6936      1.00000
     15    -106.6257      1.00000
     16    -106.4864      1.00000
     17    -106.4548      1.00000
     18    -106.3454      1.00000
     19    -106.2413      1.00000
     20    -106.1666      1.00000
     21    -106.1460      1.00000
     22    -105.5607      1.00000
     23    -105.5546      1.00000
     24     -94.4011      1.00000
     25     -94.3934      1.00000
     26     -94.3841      1.00000
     27     -94.3782      1.00000
     28     -94.3198      1.00000
     29     -94.3125      1.00000
     30     -94.1130      1.00000
     31     -94.1015      1.00000
     32     -94.0540      1.00000
     33     -94.0063      1.00000
     34     -93.9962      1.00000
     35     -93.9451      1.00000
     36     -92.5814      1.00000
     37     -92.5566      1.00000
     38     -92.5365      1.00000
     39     -92.1267      1.00000
     40     -92.0867      1.00000
     41     -92.0705      1.00000
     42     -91.8851      1.00000
     43     -91.8646      1.00000
     44     -91.8244      1.00000
     45     -91.8147      1.00000
     46     -91.8037      1.00000
     47     -91.7943      1.00000
     48     -69.1530      1.00000
     49     -69.1133      1.00000
     50     -69.0877      1.00000
     51     -66.5670      1.00000
     52     -66.5539      1.00000
     53     -66.5464      1.00000
     54     -66.5428      1.00000
     55     -66.5419      1.00000
     56     -66.5346      1.00000
     57     -66.5328      1.00000
     58     -66.5252      1.00000
     59     -66.5215      1.00000
     60     -66.4363      1.00000
     61     -66.4354      1.00000
     62     -66.4259      1.00000
     63     -66.4255      1.00000
     64     -66.4081      1.00000
     65     -66.4059      1.00000
     66     -66.3798      1.00000
     67     -66.3572      1.00000
     68     -66.3260      1.00000
     69     -66.2435      1.00000
     70     -66.2185      1.00000
     71     -66.2099      1.00000
     72     -66.1946      1.00000
     73     -66.1855      1.00000
     74     -66.1470      1.00000
     75     -66.0986      1.00000
     76     -66.0825      1.00000
     77     -66.0413      1.00000
     78     -65.9966      1.00000
     79     -65.9806      1.00000
     80     -65.9343      1.00000
     81     -65.9223      1.00000
     82     -65.9018      1.00000
     83     -65.8995      1.00000
     84     -65.8804      1.00000
     85     -65.8634      1.00000
     86     -65.8423      1.00000
     87     -65.3309      1.00000
     88     -65.3240      1.00000
     89     -65.2926      1.00000
     90     -65.2864      1.00000
     91     -65.2425      1.00000
     92     -65.2375      1.00000
     93     -25.6583      1.00000
     94     -25.3432      1.00000
     95     -24.9475      1.00000
     96     -24.9370      1.00000
     97     -24.9221      1.00000
     98     -24.8607      1.00000
     99     -24.6485      1.00000
    100     -24.6229      1.00000
    101     -24.5204      1.00000
    102     -24.4837      1.00000
    103     -24.3424      1.00000
    104     -24.2891      1.00000
    105     -24.1705      1.00000
    106     -24.1507      1.00000
    107     -23.8984      1.00000
    108     -23.3325      1.00000
    109     -23.2913      1.00000
    110     -23.1426      1.00000
    111     -23.1139      1.00000
    112     -22.9409      1.00000
    113     -22.8638      1.00000
    114     -22.8288      1.00000
    115     -22.6987      1.00000
    116     -22.6140      1.00000
    117     -22.5707      1.00000
    118     -22.5425      1.00000
    119     -22.4784      1.00000
    120     -22.4484      1.00000
    121     -22.3583      1.00000
    122     -22.3109      1.00000
    123     -22.2517      1.00000
    124     -22.2314      1.00000
    125     -22.2277      1.00000
    126     -22.2134      1.00000
    127     -22.1847      1.00000
    128     -22.1436      1.00000
    129     -22.1234      1.00000
    130     -22.0518      1.00000
    131     -22.0092      1.00000
    132     -21.9813      1.00000
    133     -21.9693      1.00000
    134     -21.9660      1.00000
    135     -21.9566      1.00000
    136     -21.9421      1.00000
    137     -21.9206      1.00000
    138     -21.9002      1.00000
    139     -21.8889      1.00000
    140     -21.8778      1.00000
    141     -21.8640      1.00000
    142     -21.8472      1.00000
    143     -21.8290      1.00000
    144     -21.7851      1.00000
    145     -21.7732      1.00000
    146     -21.7399      1.00000
    147     -21.7264      1.00000
    148     -21.7243      1.00000
    149     -21.7011      1.00000
    150     -21.6717      1.00000
    151     -21.6481      1.00000
    152     -21.6267      1.00000
    153     -21.1897      1.00000
    154     -20.7243      1.00000
    155     -20.6016      1.00000
    156     -20.5369      1.00000
    157     -20.4321      1.00000
    158     -20.3588      1.00000
    159     -20.0179      1.00000
    160     -19.9860      1.00000
    161     -19.7987      1.00000
    162     -19.7310      1.00000
    163     -19.6975      1.00000
    164     -19.5257      1.00000
    165     -14.0802      1.00000
    166     -13.2983      1.00000
    167     -13.2470      1.00000
    168     -13.1703      1.00000
    169     -12.9953      1.00000
    170     -12.5806      1.00000
    171     -12.1821      1.00000
    172     -12.1162      1.00000
    173     -12.0699      1.00000
    174     -12.0445      1.00000
    175     -11.7759      1.00000
    176     -11.7714      1.00000
    177     -11.7460      1.00000
    178     -11.4900      1.00000
    179     -11.3687      1.00000
    180     -10.8004      1.00000
    181     -10.7627      1.00000
    182     -10.7327      1.00000
    183     -10.6658      1.00000
    184     -10.4411      1.00000
    185     -10.2874      1.00000
    186     -10.2368      1.00000
    187     -10.1608      1.00000
    188     -10.1195      1.00000
    189     -10.0141      1.00000
    190      -9.9779      1.00000
    191      -9.9073      1.00000
    192      -9.8582      1.00000
    193      -9.7524      1.00000
    194      -9.7260      1.00000
    195      -9.6887      1.00000
    196      -9.5359      1.00000
    197      -9.4899      1.00000
    198      -9.4844      1.00000
    199      -9.3637      1.00000
    200      -9.3183      1.00000
    201      -9.2647      1.00000
    202      -9.2327      1.00000
    203      -9.1318      1.00000
    204      -9.1176      1.00000
    205      -9.0426      1.00000
    206      -9.0002      1.00000
    207      -8.9549      1.00000
    208      -8.8852      1.00000
    209      -8.8776      1.00000
    210      -8.8435      1.00000
    211      -8.8121      1.00000
    212      -8.8011      1.00000
    213      -8.7612      1.00000
    214      -8.7418      1.00000
    215      -8.6957      1.00000
    216      -8.6180      1.00000
    217      -8.5590      1.00000
    218      -8.4979      1.00000
    219      -8.4693      1.00000
    220      -8.4177      1.00000
    221      -8.4068      1.00000
    222      -8.3591      1.00000
    223      -8.2532      1.00000
    224      -8.2046      1.00000
    225      -7.9334      1.00000
    226      -7.8619      1.00000
    227      -7.6131      1.00000
    228      -7.5926      1.00000
    229      -7.4110      1.00000
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    232      -7.3018      1.00000
    233      -7.1670      1.00000
    234      -7.1271      1.00000
    235      -7.0886      1.00000
    236      -7.0254      1.00000
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    238      -6.9655      1.00000
    239      -6.8239      1.00000
    240      -6.7941      1.00000
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    242      -6.6907      1.00000
    243      -6.6508      1.00000
    244      -6.6002      1.00000
    245      -6.5833      1.00000
    246      -6.5463      1.00000
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    248      -6.5125      1.00000
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    250      -6.4756      1.00000
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    253      -6.4035      1.00000
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    255      -6.3659      1.00000
    256      -6.3552      1.00000
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    258      -6.2995      1.00000
    259      -6.2799      1.00000
    260      -6.2437      1.00000
    261      -6.2109      1.00000
    262      -6.1413      1.00000
    263      -6.1222      1.00000
    264      -6.0949      1.00000
    265      -6.0647      1.00000
    266      -5.9539      1.00000
    267      -5.9254      1.00000
    268      -5.8655      1.00000
    269      -5.8478      1.00000
    270      -5.8260      1.00000
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    272      -5.8030      1.00000
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    300      -5.0825      1.00000
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    397       5.2835      0.00000
    398       5.3355      0.00000
    399       5.3748      0.00000
    400       5.3913      0.00000
    401       5.5194      0.00000
    402       5.5256      0.00000
    403       5.6071      0.00000
    404       5.6160      0.00000
    405       5.6796      0.00000
    406       5.7643      0.00000
    407       5.9665      0.00000
    408       6.0657      0.00000
    409       6.1185      0.00000
    410       6.1369      0.00000
    411       6.1725      0.00000
    412       6.2872      0.00000
    413       6.2914      0.00000
    414       6.3645      0.00000
    415       6.3839      0.00000
    416       6.4501      0.00000
    417       6.4810      0.00000
    418       6.5076      0.00000
    419       6.5667      0.00000
    420       6.5823      0.00000
    421       6.5921      0.00000
    422       6.6360      0.00000
    423       6.7047      0.00000
    424       6.7333      0.00000
    425       6.7645      0.00000
    426       6.8068      0.00000
    427       6.8211      0.00000
    428       6.8394      0.00000
    429       6.8683      0.00000
    430       6.8729      0.00000
    431       6.9316      0.00000
    432       6.9379      0.00000
    433       6.9529      0.00000
    434       6.9867      0.00000
    435       7.0167      0.00000
    436       7.0390      0.00000
    437       7.0511      0.00000
    438       7.1002      0.00000
    439       7.1094      0.00000
    440       7.1218      0.00000
    441       7.1478      0.00000
    442       7.2007      0.00000
    443       7.2168      0.00000
    444       7.2450      0.00000
    445       7.2888      0.00000
    446       7.3093      0.00000
    447       7.3317      0.00000
    448       7.3686      0.00000
    449       7.3847      0.00000
    450       7.4249      0.00000
    451       7.4431      0.00000
    452       7.4804      0.00000
    453       7.5062      0.00000
    454       7.5341      0.00000
    455       7.5416      0.00000
    456       7.5823      0.00000
    457       7.6083      0.00000
    458       7.6517      0.00000
    459       7.6945      0.00000
    460       7.7062      0.00000
    461       7.7227      0.00000
    462       7.7461      0.00000
    463       7.7654      0.00000
    464       7.7987      0.00000
    465       7.8352      0.00000
    466       7.8553      0.00000
    467       7.8660      0.00000
    468       7.8870      0.00000
    469       7.9156      0.00000
    470       7.9531      0.00000
    471       7.9613      0.00000
    472       8.0088      0.00000
    473       8.0530      0.00000
    474       8.0607      0.00000
    475       8.0889      0.00000
    476       8.1115      0.00000
    477       8.1286      0.00000
    478       8.1639      0.00000
    479       8.1811      0.00000
    480       8.2362      0.00000
    481       8.2530      0.00000
    482       8.2714      0.00000
    483       8.3027      0.00000
    484       8.3308      0.00000
    485       8.3791      0.00000
    486       8.3863      0.00000
    487       8.4183      0.00000
    488       8.4753      0.00000
    489       8.4929      0.00000
    490       8.5338      0.00000
    491       8.5687      0.00000
    492       8.6368      0.00000
    493       8.6494      0.00000
    494       8.6893      0.00000
    495       8.6941      0.00000
    496       8.7484      0.00000
    497       8.7736      0.00000
    498       8.7866      0.00000
    499       8.8111      0.00000
    500       8.8578      0.00000
    501       8.8721      0.00000
    502       8.9025      0.00000
    503       8.9428      0.00000
    504       8.9514      0.00000
    505       8.9747      0.00000
    506       9.0004      0.00000
    507       9.0389      0.00000
    508       9.0509      0.00000
    509       9.1121      0.00000
    510       9.1558      0.00000
    511       9.1693      0.00000
    512       9.2173      0.00000
    513       9.2365      0.00000
    514       9.2911      0.00000
    515       9.3415      0.00000
    516       9.3502      0.00000
    517       9.3964      0.00000
    518       9.4013      0.00000
    519       9.4360      0.00000
    520       9.5598      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.979  15.924 -16.228   0.017   0.008  -0.024   0.016   0.007
 15.924   3.732  -6.565  -0.009  -0.000   0.007  -0.010  -0.000
-16.228  -6.565  15.477   0.014  -0.001  -0.009   0.004  -0.000
  0.017  -0.009   0.014 -72.773  -0.019  -0.013 -63.455  -0.016
  0.008  -0.000  -0.001  -0.019 -72.818   0.002  -0.016 -63.495
 -0.024   0.007  -0.009  -0.013   0.002 -72.798  -0.011   0.002
  0.016  -0.010   0.004 -63.455  -0.016  -0.011 -55.385  -0.014
  0.007  -0.000  -0.000  -0.016 -63.495   0.002  -0.014 -55.418
 -0.021   0.006  -0.006  -0.011   0.002 -63.477  -0.009   0.002
  0.043   0.015  -0.056   8.862  -0.007  -0.007   5.243  -0.003
  0.001  -0.002   0.008  -0.007   8.846  -0.001  -0.003   5.240
 -0.024  -0.004   0.010  -0.007  -0.001   8.856  -0.000  -0.002
 -0.016   0.002  -0.038  -0.021  -0.002   0.021  -0.016  -0.002
 -0.021   0.002  -0.015   0.009   0.023  -0.002   0.009   0.020
 -0.022   0.002  -0.024  -0.011   0.005   0.012  -0.008   0.004
  0.003   0.001   0.005  -0.002  -0.022   0.007  -0.002  -0.019
 -0.016   0.000  -0.022  -0.022  -0.001  -0.021  -0.017  -0.001
 -0.005  -0.010   0.061   0.030  -0.003  -0.026   0.024  -0.002
  0.011  -0.005   0.024   0.001  -0.018  -0.003  -0.000  -0.019
  0.007  -0.007   0.038   0.020  -0.008  -0.014   0.017  -0.005
  0.002   0.001  -0.012  -0.003   0.016  -0.004  -0.002   0.015
 -0.000  -0.006   0.038   0.027  -0.003   0.010   0.025  -0.002
  0.015   0.027  -0.013  -0.035   0.007   0.035  -0.034   0.007
 -0.002   0.012  -0.008  -0.012   0.019   0.007  -0.012   0.017
  0.003   0.018  -0.010  -0.030   0.007   0.015  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.001   0.007  -0.009
  0.010   0.018  -0.011  -0.035   0.005  -0.003  -0.033   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.002
  0.005   0.001  -0.016  -0.001  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.003  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008  -0.000  -0.003   0.020   0.009   0.000   0.018
  0.005   0.005  -0.001   0.004   0.016  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.011
  0.008   0.010   0.001   0.023  -0.009  -0.007   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.944  15.894 -16.233   0.001   0.011  -0.014  -0.001   0.010
 15.894   3.755  -6.493   0.000  -0.003   0.000   0.001  -0.002
-16.233  -6.493  15.890  -0.032   0.007   0.015  -0.020   0.005
  0.001   0.000  -0.032 -72.727  -0.007   0.012 -63.412  -0.009
  0.011  -0.003   0.007  -0.007 -72.732   0.002  -0.009 -63.431
 -0.014   0.000   0.015   0.012   0.002 -72.723   0.002   0.004
 -0.001   0.001  -0.020 -63.412  -0.009   0.002 -55.341  -0.010
  0.010  -0.002   0.005  -0.009 -63.431   0.004  -0.010 -55.367
 -0.011  -0.001   0.007   0.002   0.004 -63.419  -0.004   0.004
 -0.011  -0.004   0.039   8.775   0.030   0.084   5.161   0.033
  0.011   0.001  -0.005   0.030   8.910  -0.015   0.033   5.312
  0.005   0.007  -0.033   0.084  -0.015   8.879   0.092  -0.017
  0.007  -0.044   0.050  -0.006  -0.004   0.015  -0.007  -0.004
 -0.009  -0.016   0.019   0.015   0.024  -0.004   0.013   0.024
 -0.008  -0.026   0.030  -0.002   0.003   0.006  -0.002   0.001
  0.004   0.008  -0.009  -0.004  -0.021   0.008  -0.004  -0.020
 -0.002  -0.027   0.032  -0.013  -0.003  -0.025  -0.013  -0.003
 -0.071   0.022   0.094   0.003   0.002  -0.009   0.003   0.001
 -0.018   0.007   0.036  -0.010  -0.011   0.002  -0.008  -0.009
 -0.034   0.012   0.058   0.001  -0.006  -0.003   0.001  -0.005
  0.010  -0.004  -0.019   0.002   0.011  -0.007   0.001   0.008
 -0.040   0.013   0.058   0.005   0.001   0.014   0.004   0.001
  0.129   0.055  -0.025   0.020  -0.000  -0.023   0.021   0.000
  0.044   0.022  -0.012   0.009  -0.023  -0.000   0.008  -0.025
  0.072   0.035  -0.017   0.016   0.010  -0.009   0.015   0.010
 -0.023  -0.011   0.006  -0.000   0.012   0.008   0.000   0.014
  0.079   0.036  -0.018   0.028  -0.000   0.007   0.029   0.000
 -0.001  -0.000   0.003  -0.014   0.001  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.006   0.012  -0.020  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.001   0.010  -0.009
 -0.003  -0.002  -0.002   0.042  -0.005  -0.025   0.030  -0.003
  0.001   0.002   0.000   0.015  -0.002   0.009   0.021  -0.001
  0.005   0.001   0.002  -0.028   0.015   0.022  -0.029   0.023
 -0.007  -0.001  -0.005   0.053   0.004  -0.025   0.058   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.025  -0.001   0.021  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.003   0.007  -0.079   0.014   0.048  -0.087   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.006   0.005   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.108  -0.001  -0.138   0.005   0.020   0.148  -0.006  -0.020  -0.005   0.000   0.001   0.201   0.086   0.129  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.138   0.002   2.510  -0.097  -0.267  -0.561   0.104   0.285   0.016  -0.003  -0.007   0.056   0.056   0.060  -0.031
  0.000   0.005  -0.000  -0.097   2.037   0.046   0.104  -0.057  -0.049  -0.003   0.003   0.001  -0.038   0.034  -0.034  -0.039
  0.000   0.020  -0.001  -0.267   0.046   2.171   0.285  -0.049  -0.200  -0.007   0.001   0.007  -0.054  -0.028  -0.013   0.011
 -0.000   0.148  -0.002  -0.561   0.104   0.285   0.620  -0.110  -0.304  -0.016   0.003   0.008  -0.061  -0.061  -0.065   0.033
  0.000  -0.006   0.000   0.104  -0.057  -0.049  -0.110   0.084   0.051   0.003  -0.002  -0.001   0.041  -0.037   0.037   0.043
 -0.000  -0.020   0.001   0.285  -0.049  -0.200  -0.304   0.051   0.237   0.008  -0.001  -0.006   0.059   0.031   0.014  -0.012
  0.001  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.201  -0.000   0.056  -0.038  -0.054  -0.061   0.041   0.059   0.002  -0.001  -0.001   1.954  -0.016  -0.030   0.008
  0.000   0.086  -0.000   0.056   0.034  -0.028  -0.061  -0.037   0.031   0.002   0.002  -0.001  -0.016   1.991  -0.013   0.004
  0.000   0.129  -0.000   0.060  -0.034  -0.013  -0.065   0.037   0.014   0.002  -0.001  -0.000  -0.030  -0.013   1.979   0.003
 -0.000  -0.045   0.000  -0.031  -0.039   0.011   0.033   0.043  -0.012  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.040  -0.028  -0.062  -0.043   0.030   0.067   0.001  -0.001  -0.002  -0.034  -0.010  -0.019   0.004
  0.001  -0.013  -0.000  -0.035   0.007   0.023   0.038  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.012   0.024  -0.004  -0.013  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.006  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.006   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.005  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.005   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.005   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.024   0.004   0.013   0.019  -0.004  -0.010  -0.000   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.712  -0.001  -0.379   0.060   0.181   0.413  -0.065  -0.197  -0.012   0.002   0.005  -0.193  -0.075  -0.119   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.379   0.001   0.183  -0.029  -0.081  -0.207   0.034   0.094   0.005  -0.001  -0.002   0.087   0.034   0.070  -0.012
  0.000   0.060  -0.000  -0.029   0.010   0.013   0.034  -0.009  -0.016  -0.001   0.000   0.000  -0.012  -0.056   0.001   0.028
  0.000   0.181  -0.000  -0.081   0.013   0.047   0.095  -0.016  -0.051  -0.002   0.000   0.001  -0.081  -0.011  -0.032   0.012
  0.000   0.413  -0.001  -0.207   0.034   0.095   0.233  -0.040  -0.109  -0.007   0.001   0.003  -0.095  -0.037  -0.076   0.013
 -0.000  -0.065   0.000   0.034  -0.009  -0.016  -0.040   0.007   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.001  -0.031
 -0.000  -0.197   0.001   0.094  -0.016  -0.051  -0.109   0.018   0.056   0.003  -0.001  -0.002   0.089   0.012   0.034  -0.013
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.005  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.193   0.001   0.087  -0.012  -0.081  -0.095   0.013   0.089   0.003  -0.000  -0.003   0.040   0.018   0.028  -0.008
 -0.000  -0.075   0.001   0.034  -0.056  -0.011  -0.037   0.061   0.012   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.119   0.001   0.070   0.001  -0.032  -0.076  -0.001   0.034   0.003   0.000  -0.001   0.028   0.011   0.013  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.031  -0.013  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.092  -0.008   0.011  -0.100   0.009  -0.012   0.004  -0.000   0.001   0.028   0.010   0.017  -0.005
 -0.001   0.013  -0.000  -0.006   0.001   0.004   0.007  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  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   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.000  -0.003   0.000  -0.001  -0.002   0.000  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000   0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2707: real time      0.2715
    STRESS:  cpu time      3.1582: real time      3.1716
    FORCOR:  cpu time      0.4276: real time      0.4286
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   965.98759   965.98759   965.98759
  Ewald   -1118.77075  -184.41523 -2624.23470  1062.60304   145.38074   469.61418
  Hartree 22040.10293 22819.47643 20679.68752  1023.70128   120.56445   426.04707
  E(xc)   -4580.98821 -4581.10447 -4580.23740     0.26990    -0.17336     0.29805
  Local  -36281.61036-37989.95703-33418.87920 -2093.51076  -262.25781  -893.73474
  n-local   426.82770   429.96039   416.41166    -1.33735     9.39600     1.51482
  augment  3760.71774  3759.48980  3762.38456     2.13006    -0.30532     0.49778
  Kinetic 14787.84040 14781.01032 14799.29720     6.41305   -12.92870    -4.44828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10702     0.44780     0.41722     0.26924    -0.32400    -0.21113
  in kB       0.07236     0.30277     0.28209     0.18204    -0.21906    -0.14275
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.64
      direct lattice vectors                 reciprocal lattice vectors
    13.754303805  0.082031027  0.009829823     0.072455261  0.041829873 -0.000306589
    -6.810807555 11.797691329  0.055755077    -0.000503469  0.084473912 -0.000469437
     0.014839401  0.080964566 14.553444070    -0.000047010 -0.000351878  0.068714263

  length of vectors
    13.754551933 13.622618282 14.553676847     0.083663595  0.084476717  0.068715180


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.434E+03   -.123E+04 0.843E+03 -.434E+03   0.296E+01 -.707E+01 -.271E+00
   -.195E+03 0.156E+03 -.206E+03   0.199E+03 -.151E+03 0.207E+03   -.376E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.170E+03   -.566E+01 -.795E+01 -.252E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.842E+01 0.205E+01
   -.177E+02 -.210E+03 0.278E+03   0.157E+02 0.205E+03 -.281E+03   0.205E+01 0.507E+01 0.261E+01
   0.277E+03 -.160E+03 0.180E+03   -.280E+03 0.152E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.103E+03 0.175E+03 0.401E+03   -.104E+03 -.180E+03 -.401E+03   0.142E+01 0.574E+01 -.353E-01
   -.303E+03 0.875E+02 -.259E+03   0.306E+03 -.818E+02 0.257E+03   -.277E+01 -.571E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.240E+03 -.153E+03 0.247E+03   -.306E+01 -.774E+01 0.171E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.579E+00 0.144E+01 -.847E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.472E+00 0.327E+00 -.990E+00
   -.655E+02 0.187E+03 0.162E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.370E+01
   -.284E+03 0.382E+02 -.127E+03   0.283E+03 -.382E+02 0.127E+03   0.162E+00 0.191E-01 0.793E+00
   0.759E+02 -.123E+03 -.740E+02   -.728E+02 0.125E+03 0.765E+02   -.320E+01 -.167E+01 -.252E+01
   0.186E+03 0.108E+03 -.833E+02   -.186E+03 -.107E+03 0.825E+02   -.775E+00 -.141E+01 0.826E+00
   -.203E+02 0.288E+03 0.114E+03   0.145E+02 -.285E+03 -.117E+03   0.578E+01 -.222E+01 0.292E+01
   -.244E+03 -.235E+03 0.991E+02   0.248E+03 0.232E+03 -.912E+02   -.368E+01 0.321E+01 -.792E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.143E+03 -.270E+03   -.256E+01 0.757E+00 -.751E+01
   -.855E+01 0.358E+03 0.267E+03   0.734E+01 -.351E+03 -.267E+03   0.120E+01 -.673E+01 0.325E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.193E+01 0.834E+01 -.144E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.277E+01 -.838E+00 0.798E+01
   0.488E+02 -.282E+03 -.197E+03   -.430E+02 0.280E+03 0.200E+03   -.584E+01 0.199E+01 -.327E+01
   0.112E+03 0.352E+03 -.372E+03   -.114E+03 -.347E+03 0.368E+03   0.175E+01 -.480E+01 0.341E+01
   -.551E+01 -.902E+02 -.631E+02   0.540E+01 0.908E+02 0.633E+02   0.125E+00 -.578E+00 -.202E+00
   -.155E+02 -.128E+03 -.123E+03   0.157E+02 0.127E+03 0.127E+03   -.172E+00 0.156E+01 -.457E+01
   0.148E+03 0.369E+02 -.105E+03   -.152E+03 -.373E+02 0.103E+03   0.354E+01 0.531E+00 0.262E+01
   0.134E+03 0.373E+02 -.826E+02   -.135E+03 -.361E+02 0.785E+02   0.193E+01 -.120E+01 0.428E+01
   0.814E+02 -.289E+02 -.391E+02   -.799E+02 0.308E+02 0.361E+02   -.170E+01 -.187E+01 0.303E+01
   -.818E+02 -.149E+03 -.149E+03   0.830E+02 0.149E+03 0.154E+03   -.122E+01 0.231E+00 -.487E+01
   -.969E+02 0.771E+02 -.667E+02   0.962E+02 -.768E+02 0.663E+02   0.709E+00 -.281E+00 0.372E+00
   0.270E+02 0.157E+03 0.268E+02   -.284E+02 -.156E+03 -.309E+02   0.143E+01 -.108E+01 0.427E+01
   -.134E+03 -.407E+02 0.458E+02   0.136E+03 0.388E+02 -.419E+02   -.248E+01 0.193E+01 -.400E+01
   0.137E+02 0.121E+03 0.127E+03   -.136E+02 -.120E+03 -.131E+03   -.176E+00 -.143E+01 0.478E+01
   0.197E+02 0.103E+03 0.878E+02   -.198E+02 -.103E+03 -.880E+02   0.132E+00 0.541E+00 0.166E+00
   -.156E+03 -.401E+02 0.111E+03   0.159E+03 0.405E+02 -.108E+03   -.331E+01 -.527E+00 -.259E+01
   0.947E+02 -.713E+02 0.873E+02   -.943E+02 0.710E+02 -.870E+02   -.459E+00 0.325E+00 -.341E+00
   -.106E+03 0.123E+02 0.700E+02   0.105E+03 -.142E+02 -.674E+02   0.177E+01 0.191E+01 -.275E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.444E+02 0.227E+03   -.278E+01 0.250E+02 -.153E+02
   -.131E+03 0.471E+01 -.293E+03   0.132E+03 -.334E+02 0.308E+03   -.717E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.259E+02
   -.223E+03 -.248E+02 0.202E+03   0.244E+03 0.261E+02 -.209E+03   -.213E+02 -.130E+01 0.687E+01
   0.160E+03 -.222E+02 0.120E+03   -.164E+03 0.501E+02 -.133E+03   0.358E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.143E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.218E+02
   -.726E+02 -.131E+03 0.137E+03   0.990E+02 0.120E+03 -.137E+03   -.265E+02 0.107E+02 0.403E+00
   0.291E+02 -.215E+03 -.249E+03   -.824E+01 0.232E+03 0.270E+03   -.209E+02 -.176E+02 -.201E+02
   0.167E+03 -.171E+02 0.243E+03   -.170E+03 0.415E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.752E+01 0.310E+03   -.130E+03 0.361E+02 -.327E+03   0.407E+00 -.286E+02 0.170E+02
   -.236E+03 0.450E+02 -.358E+03   0.241E+03 -.719E+02 0.375E+03   -.494E+01 0.270E+02 -.174E+02
   -.251E+03 0.706E+02 0.144E+03   0.272E+03 -.686E+02 -.141E+03   -.205E+02 -.200E+01 -.299E+01
   0.207E+03 -.256E+02 -.180E+03   -.227E+03 0.231E+02 0.182E+03   0.192E+02 0.253E+01 -.161E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.156E+02 0.206E+02
   0.245E+03 0.221E+02 -.259E+03   -.266E+03 -.232E+02 0.267E+03   0.213E+02 0.112E+01 -.759E+01
   -.433E+02 0.204E+03 0.271E+03   0.224E+02 -.220E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.867E+02 0.156E+03 -.108E+03   -.115E+03 -.148E+03 0.108E+03   0.288E+02 -.866E+01 -.179E+00
   -.226E+03 0.129E+03 0.356E+03   0.218E+03 -.141E+03 -.382E+03   0.778E+01 0.126E+02 0.261E+02
   -.170E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.724E+01
   -.172E+03 -.312E+03 0.468E+02   0.164E+03 0.345E+03 -.414E+02   0.766E+01 -.331E+02 -.544E+01
   0.408E+03 -.576E+02 -.151E+02   -.436E+03 0.437E+02 0.288E+02   0.277E+02 0.139E+02 -.137E+02
   -.200E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.186E+03 -.372E+03 0.443E+02   0.172E+03 0.403E+03 -.454E+02   0.141E+02 -.314E+02 0.110E+01
   0.387E+03 -.199E+03 -.133E+02   -.415E+03 0.199E+03 0.290E+02   0.274E+02 0.764E+00 -.158E+02
   -.200E+03 0.231E+03 -.148E+03   0.209E+03 -.241E+03 0.159E+03   -.914E+01 0.100E+02 -.113E+02
   0.300E+03 -.287E+03 0.554E+02   -.329E+03 0.288E+03 -.401E+02   0.293E+02 -.722E+00 -.153E+02
   -.556E+02 0.273E+03 0.528E+02   0.756E+02 -.275E+03 -.383E+02   -.200E+02 0.185E+01 -.145E+02
   0.215E+03 -.307E+03 0.140E+03   -.227E+03 0.319E+03 -.152E+03   0.120E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.380E+02   0.426E+03 -.206E+03 0.266E+02   -.308E+02 -.253E+01 0.115E+02
   0.183E+03 -.847E+02 0.222E+03   -.192E+03 0.905E+02 -.232E+03   0.978E+01 -.577E+01 0.977E+01
   0.608E+02 -.290E+03 -.216E+02   -.814E+02 0.295E+03 0.575E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.564E+02 0.274E+02   0.423E+03 -.421E+02 -.408E+02   -.270E+02 -.144E+02 0.134E+02
   -.382E+03 0.196E+03 -.106E+02   0.409E+03 -.197E+03 -.619E+01   -.268E+02 0.321E+00 0.169E+02
   0.135E+03 0.385E+03 -.194E+03   -.123E+03 -.416E+03 0.193E+03   -.119E+02 0.313E+02 0.793E+00
   0.191E+03 0.291E+03 -.825E+02   -.185E+03 -.322E+03 0.754E+02   -.680E+01 0.310E+02 0.703E+01
   0.163E+03 0.296E+03 -.420E+02   -.154E+03 -.329E+03 0.381E+02   -.847E+01 0.338E+02 0.379E+01
   0.889E+02 -.104E+03 -.301E+03   -.678E+02 0.110E+03 0.326E+03   -.212E+02 -.609E+01 -.244E+02
   0.478E+02 -.238E+03 -.344E+03   -.243E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.860E+02 0.338E+03   0.114E+02 -.209E+02 -.179E+02
   -.104E+02 0.280E+03 0.267E+03   -.136E+02 -.294E+03 -.291E+03   0.241E+02 0.138E+02 0.243E+02
   -.116E+03 -.153E+03 0.208E+03   0.131E+03 0.131E+03 -.221E+03   -.151E+02 0.222E+02 0.134E+02
   0.112E+03 0.166E+03 -.269E+03   -.128E+03 -.146E+03 0.280E+03   0.161E+02 -.206E+02 -.113E+02
   -.659E+02 0.136E+03 0.331E+03   0.437E+02 -.142E+03 -.354E+03   0.223E+02 0.595E+01 0.231E+02
   0.121E+03 0.994E+02 -.183E+03   -.141E+03 -.850E+02 0.193E+03   0.205E+02 -.146E+02 -.996E+01
   -.138E+03 -.118E+03 0.220E+03   0.158E+03 0.103E+03 -.231E+03   -.200E+02 0.149E+02 0.109E+02
   -.102E+03 -.111E+03 0.333E+03   0.115E+03 0.904E+02 -.351E+03   -.123E+02 0.205E+02 0.185E+02
   0.193E+02 -.272E+03 -.361E+03   0.465E+01 0.287E+03 0.385E+03   -.241E+02 -.154E+02 -.237E+02
   -.494E+02 0.236E+03 0.369E+03   0.267E+02 -.249E+03 -.391E+03   0.228E+02 0.125E+02 0.219E+02
   0.241E+03 -.999E+02 0.379E+03   -.254E+03 0.975E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.719E+02 -.378E+03   0.208E+03 -.699E+02 0.398E+03   -.996E+01 -.191E+01 -.195E+02
   0.493E+02 -.270E+02 0.551E+03   -.579E+02 0.261E+02 -.575E+03   0.862E+01 0.859E+00 0.248E+02
   0.178E+03 -.140E+02 0.305E+03   -.173E+03 0.334E+02 -.328E+03   -.511E+01 -.194E+02 0.227E+02
   -.198E+03 0.321E+02 -.296E+03   0.196E+03 -.530E+02 0.320E+03   0.184E+01 0.210E+02 -.241E+02
   -.230E+03 0.956E+02 -.419E+03   0.243E+03 -.937E+02 0.441E+03   -.126E+02 -.188E+01 -.229E+02
   0.135E+03 -.233E+03 -.670E+02   -.139E+03 0.246E+03 0.465E+02   0.336E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.602E+01 -.161E+02 0.744E+01
   0.146E+03 0.281E+03 -.866E+02   -.146E+03 -.297E+03 0.606E+02   -.566E-01 0.167E+02 0.261E+02
   -.502E+03 0.408E+02 0.388E+02   0.524E+03 -.463E+02 -.461E+02   -.228E+02 0.546E+01 0.733E+01
   0.166E+03 0.364E+03 -.256E+01   -.170E+03 -.391E+03 -.216E+02   0.381E+01 0.263E+02 0.242E+02
   0.839E+02 0.278E+03 0.108E+02   -.844E+02 -.303E+03 -.329E+02   0.536E+00 0.252E+02 0.223E+02
   -.373E+03 0.752E+02 -.732E+02   0.398E+03 -.834E+02 0.547E+02   -.250E+02 0.818E+01 0.185E+02
   -.400E+03 0.667E+02 0.101E+03   0.417E+03 -.717E+02 -.108E+03   -.172E+02 0.499E+01 0.706E+01
   -.471E+02 -.277E+03 -.209E+03   0.478E+02 0.285E+03 0.201E+03   -.752E+00 -.865E+01 0.784E+01
   0.431E+03 -.575E+02 -.119E+03   -.449E+03 0.622E+02 0.126E+03   0.182E+02 -.473E+01 -.710E+01
   -.868E+02 0.317E+03 0.149E+03   0.868E+02 -.334E+03 -.140E+03   0.251E-01 0.172E+02 -.819E+01
   0.313E+03 0.177E+03 -.119E+03   -.330E+03 -.173E+03 0.127E+03   0.166E+02 -.450E+01 -.756E+01
   0.377E+03 -.801E+02 0.106E+03   -.403E+03 0.883E+02 -.874E+02   0.256E+02 -.823E+01 -.182E+02
   -.136E+03 0.232E+03 0.973E+02   0.141E+03 -.244E+03 -.769E+02   -.510E+01 0.120E+02 -.205E+02
   -.128E+03 0.265E+03 0.208E+03   0.133E+03 -.279E+03 -.200E+03   -.444E+01 0.140E+02 -.771E+01
   -.174E+03 -.351E+03 -.134E+02   0.179E+03 0.376E+03 0.370E+02   -.507E+01 -.259E+02 -.236E+02
   -.100E+03 -.272E+03 0.548E+02   0.101E+03 0.295E+03 -.322E+02   -.723E+00 -.237E+02 -.226E+02
   -.149E+03 -.277E+03 0.667E+02   0.149E+03 0.293E+03 -.407E+02   0.210E+00 -.156E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.367E+01 0.311E+01   -.966E-12 -.227E-12 -.355E-13   -.114E+02 0.376E+01 -.310E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23746      6.28877      4.43285        -0.063972     -0.085108      0.134449
      1.53730      5.25840     11.29235         0.003956     -0.010986     -0.029858
      8.42936      1.31440      6.39892        -0.012599      0.017470     -0.017437
     -1.48046     10.65968      8.21487        -0.023648      0.014443      0.008579
      5.44035      6.70868      3.31418        -0.004448     -0.024814      0.014944
     -3.00214      8.00915      8.10494        -0.004598     -0.022427     -0.026121
      3.85300      4.13204      3.33199        -0.012915     -0.008442     -0.055855
      3.19049      7.87784     11.26103         0.012010      0.010344     -0.000982
      9.95339      3.95171      6.52985        -0.017768      0.007938      0.017419
     -3.66159     11.85894     13.07550        -0.005991      0.006651      0.003358
     -1.52303      2.75875     12.98720         0.002236     -0.012807     -0.006876
      5.38430      9.18259     13.16820         0.004457      0.015431      0.002673
     -5.23402      9.16428      1.63900         0.010003      0.019029     -0.008402
      1.57461      2.75981      1.50554        -0.016845     -0.024102     -0.009563
     10.62331      0.11188      1.53995        -0.000717     -0.002271     -0.014826
     -1.51003      5.27540      8.15226        -0.018069     -0.001841     -0.005261
      3.16715      7.85102      8.20370         0.017651      0.006028     -0.012648
     10.00656      3.93196      3.36803         0.002249      0.002491      0.014706
      5.34561      1.37686      3.37670         0.000069      0.014918      0.011795
      1.65899     10.63692     11.21990         0.009526     -0.005186      0.007599
     -3.04106      8.03907     11.25397        -0.000960     -0.000956     -0.007109
      8.47124      6.68612      6.46893         0.000732      0.004614      0.016422
      3.81159      4.13717      6.43025         0.015511      0.002649     -0.041631
     -1.48890      2.69281      1.62983         0.002536      0.019510      0.060760
     -1.42749     10.72871     11.34441         0.043342      0.047736     -0.006883
     -1.47866      5.30460     11.35519         0.014119      0.029101     -0.130530
      5.38002      1.32221      6.44432        -0.037438      0.062004      0.029182
      5.46164      9.19795      1.71320        -0.082317      0.122448     -0.102148
      5.43181      6.75606      6.48048         0.054055      0.059342      0.091349
     -3.68649     11.81140      1.58340        -0.044457     -0.006619     -0.008053
      1.53246      5.17197      8.16792        -0.047093     -0.032488     -0.042530
      1.58042     10.63666      8.13917        -0.007940      0.036055      0.018049
      8.40050      1.25509      3.25491        -0.073247      0.017924      0.060806
      8.46575      9.28960     13.00329        -0.004355      0.016561     -0.025606
      8.45261      6.66686      3.25981         0.043210     -0.056301      0.100034
     10.65133      0.17414     13.04292        -0.014341     -0.040136     -0.020959
      1.53960      2.80077     12.94539         0.015616     -0.046314     -0.041691
     11.77634      1.34968      1.94095         0.000045      0.004952      0.012692
     -1.89279      9.32868     11.67013        -0.021241     -0.047715      0.016011
      0.01427      5.49707     11.82768         0.018764     -0.001219      0.004962
     -1.80928      6.94766      7.94646         0.002317      0.009296      0.008586
      1.97215      6.60222      7.90792        -0.004275      0.015544      0.007815
      6.86498      1.59216      6.82952         0.008171      0.007680      0.001136
      4.90025     10.87376     13.13210        -0.001897      0.003374      0.016437
      6.87002      9.58823      2.14001         0.036391     -0.008597      0.022202
     -4.80928     10.62854     12.65259        -0.002653     -0.007773     -0.009990
      8.87000      2.64932      2.91266         0.014986      0.027760     -0.015935
      5.01624      5.33469      6.84684        -0.010082     -0.045819     -0.001864
      5.02604      3.04396      3.45756        -0.004382     -0.018215      0.051828
      2.01709      8.98350     11.26528        -0.004051      0.009690     -0.021823
      0.08159     10.38853      7.79425         0.005453      0.001520     -0.005532
      8.76356      5.01447      6.70451        -0.002262     -0.002560     -0.011955
      0.13043      2.45454     12.48346        -0.009072      0.006646      0.001374
      2.00709      1.05432      1.50356        -0.003333     -0.004273     -0.020883
      6.96474      6.47068      2.77951        -0.000134      0.027061     -0.019798
     11.39570      3.80185      2.33903         0.019613     -0.013338     -0.015726
     -2.29375     11.78515     12.00020         0.001064      0.001560      0.005433
     -2.08276      4.17873     12.17417        -0.015652     -0.041611      0.039200
     11.19248      4.21436      7.48499         0.005592      0.015339      0.015514
      4.42343      7.77206      6.98527         0.006231     -0.028016     -0.013555
      4.86752      0.27179      7.45623        -0.000719     -0.011730      0.019733
      4.32664      8.17066     12.33389        -0.016089     -0.003413     -0.012008
      4.92164      8.12149      2.69697        -0.027513     -0.037601      0.044049
      4.26310      0.43580      2.43445         0.017824      0.030404      0.020449
     -4.22550      7.74469      7.12951         0.007775     -0.003993      0.006286
      2.10776      3.90917     12.01392         0.003094      0.010143     -0.006065
      2.68747      3.70805      2.34688         0.053090      0.008631      0.018441
      2.70027     11.64421     12.15222         0.021958     -0.001947      0.016542
      9.04608      7.80921      2.45635         0.028469      0.017815     -0.022281
      2.07533     11.68725      7.11554        -0.013794     -0.017109      0.008159
      2.52263      4.16645      7.59712        -0.000736      0.015068     -0.014487
     -4.42399      8.17291     12.29629         0.002421     -0.000574      0.003986
      9.27641      0.18649      2.63993         0.032279     -0.039214     -0.029865
     -0.05355      2.83843      2.11283        -0.015256     -0.004857     -0.004321
      0.01535     10.94880     11.73303        -0.020866     -0.007038     -0.000830
     -2.19557      6.58533     11.69166         0.001270     -0.004608      0.001354
      0.14777      4.91150      7.64237         0.055133      0.006403      0.006665
      2.34567      9.37853      7.89370         0.012041     -0.021805     -0.000238
      4.58471      2.57556      6.65708         0.011543     -0.052396     -0.045777
      7.02095      9.13610     12.56349        -0.002998      0.000651     -0.004493
      4.52003     10.36696      1.86500         0.080503     -0.104068     -0.014029
      2.45966      1.61954     12.75796        -0.006188      0.017304      0.015591
      9.18285      5.39435      2.91311        -0.032827      0.056066      0.010730
      6.81635      7.06090      6.98548        -0.064319     -0.010023     -0.028734
      6.96525      1.03618      2.83062         0.027321      0.018533     -0.002013
     -2.38120      9.49927      7.68591        -0.003412      0.007301     -0.005409
      2.47276      6.45548     11.68875         0.005774      0.002876     -0.007388
      4.53887      5.52128      2.78267         0.036692     -0.007103     -0.022809
     11.28536      1.46948     12.55145         0.016556      0.026844     -0.007346
     -4.23905     10.49412      2.11470         0.002737      0.011867      0.007220
      9.33461      2.46077      6.95323        -0.001102      0.014916      0.014048
     -1.56911      2.94875      0.12834         0.002536     -0.007339     -0.024031
     -1.54996     10.97411      9.79903        -0.002060     -0.007482     -0.003749
     -1.46431      4.95121      9.89501         0.001373      0.008185      0.097608
      3.78482      7.71508      9.77694         0.013855     -0.007639     -0.000488
      5.29914      0.75593      5.05011         0.012227     -0.041077     -0.051344
      5.44076      8.62016      0.31260         0.015088      0.004316      0.061714
     -3.13579     11.61232      0.16512         0.002368     -0.015518     -0.011071
     10.40637      3.80492      4.99897        -0.002608     -0.015151     -0.017841
      5.45505      6.87548      4.92083         0.000081     -0.014203     -0.107648
     -3.47721      8.15247      9.62982         0.001411      0.010195      0.023844
      1.52539      4.91381      9.71124         0.006107     -0.012428      0.033581
      3.25646      4.45898      4.82175        -0.025815      0.029492      0.030446
     10.08178      0.37059     14.45557        -0.007126      0.018796      0.034372
      8.58899      9.06785     14.50769        -0.001239      0.014052      0.029134
      8.48088      1.04560      4.80656        -0.012140      0.021282     -0.022766
      1.70170     11.20924      9.53044        -0.007211      0.001501     -0.027553
      1.55374      3.32796     14.36387        -0.007563      0.026348      0.041509
      8.43111      6.99615      4.72574         0.002903      0.006151     -0.094156
 -----------------------------------------------------------------------------------
    total drift:                               -0.266061      0.091547      0.017962


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.87575025 eV

  energy  without entropy=    -1008.87575025  energy(sigma->0) =    -1008.87575025
 
 d Force = 0.8024840E-03[ 0.132E-03, 0.147E-02]  d Energy =-0.8787734E-04 0.890E-03
 d Force = 0.1174018E+01[ 0.117E+01, 0.118E+01]  d Ewald  = 0.1219893E+01-0.459E-01


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


    POTLOK:  cpu time      2.3188: real time      2.3249


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


 stress matrix after NEB project (eV)
      0.10702      0.27185     -0.21113
      0.26924      0.44780     -0.32279
     -0.21124     -0.32400      0.41722
  FORCES: max atom, RMS     0.179454    0.052225
  FORCE total and by dimension    0.545242    0.134449
  Stress total and by dimension    0.911488    0.447805


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0024: real time      0.0024
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45409.05 KBytes
  max/ min on nodes  :       1597.05       1005.01

    ORTHCH:  cpu time      0.1965: real time      0.1972
    POTLOK:  cpu time      2.3824: real time      2.3884
    EDDIAG:  cpu time      0.5583: real time      0.5598
     LOOP+:  cpu time     80.1725: real time     80.4039


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      3.3488: real time      3.3578
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3563: real time      3.3653

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2233062E-02  (-0.2184375E+00)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507361 magnetization       0.0285023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65538.95304734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26957995
  PAW double counting   =     84551.86838495   -91986.07368686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.97597767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87351214 eV

  energy without entropy =    -1008.87351214  energy(sigma->0) =    -1008.87351214


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




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


    TRIAL :  cpu time      3.4134: real time      3.4229
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4144: real time      3.4242

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.4167031E-02  (-0.4167028E-02)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507361 magnetization       0.0285023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65538.95304734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26957995
  PAW double counting   =     84551.86838495   -91986.07368686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98014470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87767917 eV

  energy without entropy =    -1008.87767917  energy(sigma->0) =    -1008.87767917


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




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


    TRIAL :  cpu time      3.5313: real time      3.5412
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5321: real time      3.5426

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.3218396E-03  (-0.3218388E-03)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507361 magnetization       0.0285023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65538.95304734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26957995
  PAW double counting   =     84551.86838495   -91986.07368686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98046654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87800101 eV

  energy without entropy =    -1008.87800101  energy(sigma->0) =    -1008.87800101


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




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


    TRIAL :  cpu time      2.4748: real time      2.4816
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4758: real time      2.4831

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.1395502E-04  (-0.1395548E-04)
 number of electron     770.9999850 magnetization       1.0000000
 augmentation part      164.3507361 magnetization       0.0285023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65538.95304734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26957995
  PAW double counting   =     84551.86838495   -91986.07368686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98048049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87801497 eV

  energy without entropy =    -1008.87801497  energy(sigma->0) =    -1008.87801497


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1360: real time      2.1419
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      2.2886: real time      2.2949

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2145811E-05  (-0.2144653E-05)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3381731 magnetization       0.0289973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65538.95304734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26957995
  PAW double counting   =     84551.86838495   -91986.07368686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98048264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87801711 eV

  energy without entropy =    -1008.87801711  energy(sigma->0) =    -1008.87801711


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




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


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.7870: real time      1.7914
    TRIAL :  cpu time      1.9889: real time      1.9943
    CORREC:  cpu time      3.2396: real time      3.2480
    CHARGE:  cpu time      0.1577: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6302: real time      7.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3511472E-03  (-0.7424977E-04)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3365127 magnetization       0.0289961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65543.16583851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48999344
  PAW double counting   =     84545.05534061   -91978.90657823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.34252040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87836826 eV

  energy without entropy =    -1008.87836826  energy(sigma->0) =    -1008.87836826


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5018: real time      0.5031
    SETDIJ:  cpu time      1.8666: real time      1.8712
    TRIAL :  cpu time      1.9951: real time      2.0006
    CORREC:  cpu time      3.4696: real time      3.4787
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.9998: real time      8.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8029168E-04  (-0.2381539E-03)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3405707 magnetization       0.0293665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65542.70202985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47036317
  PAW double counting   =     84544.70898287   -91978.38619062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.96080894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87844855 eV

  energy without entropy =    -1008.87844855  energy(sigma->0) =    -1008.87844855


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4772
    SETDIJ:  cpu time      1.8778: real time      1.8825
    TRIAL :  cpu time      2.0001: real time      2.0059
    CORREC:  cpu time      3.3065: real time      3.3150
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.8182: real time      7.8391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2482652E-03  (-0.1256569E-03)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3394362 magnetization       0.0293157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65541.75563015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41184437
  PAW double counting   =     84546.16407131   -91980.13170065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.55851653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87869682 eV

  energy without entropy =    -1008.87869682  energy(sigma->0) =    -1008.87869682


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4758
    SETDIJ:  cpu time      1.8796: real time      1.8843
    TRIAL :  cpu time      1.9497: real time      1.9591
    CORREC:  cpu time      3.3626: real time      3.3716
    CHARGE:  cpu time      0.1547: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.8221: real time      7.8472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137166E-03  (-0.6551980E-04)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3377821 magnetization       0.0291797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65541.08939266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37584728
  PAW double counting   =     84546.65419328   -91980.58547018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.22522307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87881053 eV

  energy without entropy =    -1008.87881053  energy(sigma->0) =    -1008.87881053


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.8351: real time      1.8396
    TRIAL :  cpu time      2.1150: real time      2.1210
    CORREC:  cpu time      3.3153: real time      3.3275
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.8865: real time      7.9111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5631162E-04  (-0.7400005E-04)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3335310 magnetization       0.0291081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.94561032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36671951
  PAW double counting   =     84547.05065167   -91980.97399342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.36786911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87886685 eV

  energy without entropy =    -1008.87886685  energy(sigma->0) =    -1008.87886685


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8561: real time      1.8606
    TRIAL :  cpu time      2.1305: real time      2.1368
    CORREC:  cpu time      3.4210: real time      3.4300
    CHARGE:  cpu time      0.1928: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time      8.0618: real time      8.0835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7575793E-04  (-0.4260902E-04)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3326453 magnetization       0.0291960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.94458201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36878646
  PAW double counting   =     84547.18045629   -91980.99222576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.48261242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87894260 eV

  energy without entropy =    -1008.87894260  energy(sigma->0) =    -1008.87894260


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4927
    SETDIJ:  cpu time      1.8390: real time      1.8436
    TRIAL :  cpu time      1.9924: real time      1.9982
    CORREC:  cpu time      2.8894: real time      2.8967
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.3663: real time      7.3858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4928259E-04  ( 0.1459687E-03)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3358830 magnetization       0.0294479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.95895239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37138194
  PAW double counting   =     84547.11200579   -91980.90859814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.48606391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87899189 eV

  energy without entropy =    -1008.87899189  energy(sigma->0) =    -1008.87899189


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.8379: real time      1.8424
    TRIAL :  cpu time      1.8828: real time      1.8886
    CORREC:  cpu time      2.7454: real time      2.7528
    CHARGE:  cpu time      0.1536: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.0915: real time      7.1111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9733133E-04  ( 0.1963597E-03)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3411904 magnetization       0.0294536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65541.01642489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37657897
  PAW double counting   =     84546.82631161   -91980.75595776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.30083198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87908922 eV

  energy without entropy =    -1008.87908922  energy(sigma->0) =    -1008.87908922


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4645
    SETDIJ:  cpu time      1.8395: real time      1.8441
    TRIAL :  cpu time      1.9361: real time      1.9417
    CORREC:  cpu time      3.3251: real time      3.3340
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7179: real time      7.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8982199E-04  (-0.2018119E-04)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3413227 magnetization       0.0294037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.97759698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37704778
  PAW double counting   =     84546.34768505   -91980.43234641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.18520331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87917904 eV

  energy without entropy =    -1008.87917904  energy(sigma->0) =    -1008.87917904


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4706
    SETDIJ:  cpu time      1.8821: real time      1.8867
    TRIAL :  cpu time      2.0843: real time      2.0902
    CORREC:  cpu time      3.3495: real time      3.3582
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.9441: real time      7.9651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483443E-04  (-0.3833255E-05)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3413201 magnetization       0.0293563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.99966677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37764088
  PAW double counting   =     84546.38118448   -91980.46914517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.16044212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87919387 eV

  energy without entropy =    -1008.87919387  energy(sigma->0) =    -1008.87919387


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8699: real time      1.8745
    TRIAL :  cpu time      1.9925: real time      1.9984
    CORREC:  cpu time      3.2603: real time      3.2689
    EDDIAG:  cpu time      0.5157: real time      0.5171
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.2522: real time      8.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5109760E-06  (-0.2596170E-05)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3412962 magnetization       0.0293364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85091193
  Ewald energy   TEWEN  =     -3924.13651871
  -Hartree energ DENC   =    -65540.99401366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37712504
  PAW double counting   =     84546.38446830   -91980.46095872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.17704914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87919336 eV

  energy without entropy =    -1008.87919336  energy(sigma->0) =    -1008.87919336


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


  average scaling for gradient   0.5116


 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 -85.9615       2 -53.8178       3 -54.2093       4 -54.2001       5 -53.9086
       6 -51.6774       7 -52.4055       8 -51.9433       9 -51.6990      10-105.9936
      11-105.8668      12-105.4218      13-105.8671      14-105.5233      15-105.9813
      16-104.7462      17-105.6367      18-105.3263      19-105.8033      20-105.6703
      21-105.3430      22-104.7395      23-105.9979      24 -84.8868      25 -85.4957
      26 -85.2006      27 -86.1266      28 -85.4106      29 -85.2281      30 -85.0536
      31 -85.2412      32 -86.0387      33 -85.5204      34 -84.8717      35 -85.1764
      36 -85.0170      37 -85.4074      38-125.2761      39-125.4972      40-126.2282
      41-123.5041      42-125.3938      43-126.8696      44-125.2455      45-125.5528
      46-125.2737      47-125.5135      48-125.4166      49-124.2969      50-123.9494
      51-126.8201      52-123.5227      53-125.5464      54-125.2727      55-126.1881
      56-125.0303      57-125.5648      58-125.3625      59-123.4527      60-125.2988
      61-126.7828      62-123.8139      63-126.2795      64-125.4278      65-123.4252
      66-126.2297      67-124.1525      68-125.3253      69-125.3333      70-126.7417
      71-125.4242      72-125.0319      73-125.5804      74-125.0794      75-125.5117
      76-125.3313      77-125.0430      78-125.8990      79-126.0706      80-125.0336
      81-125.6231      82-125.6348      83-125.3019      84-125.0178      85-125.5736
      86-125.0807      87-125.0278      88-125.2381      89-125.2677      90-125.2876
      91-125.0935      92-125.2856      93-126.5994      94-125.1509      95-123.8073
      96-125.9510      97-125.4216      98-125.3453      99-123.6908     100-126.3250
     101-123.6601     102-126.2825     103-124.7870     104-125.3105     105-125.2761
     106-126.6251     107-125.8981     108-125.4477     109-125.1407
 
 
 
 E-fermi :   1.3876     XC(G=0):  -6.5212     alpha+bet : -5.9338

 Fermi energy:         1.3875983941

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1572      1.00000
      2    -140.1468      1.00000
      3    -139.8579      1.00000
      4    -139.7640      1.00000
      5    -138.3408      1.00000
      6    -137.8815      1.00000
      7    -137.6330      1.00000
      8    -137.6107      1.00000
      9    -113.3194      1.00000
     10    -106.8226      1.00000
     11    -106.8172      1.00000
     12    -106.8052      1.00000
     13    -106.6905      1.00000
     14    -106.6900      1.00000
     15    -106.6264      1.00000
     16    -106.4917      1.00000
     17    -106.4594      1.00000
     18    -106.3466      1.00000
     19    -106.2449      1.00000
     20    -106.1665      1.00000
     21    -106.1490      1.00000
     22    -105.5698      1.00000
     23    -105.5633      1.00000
     24     -94.4070      1.00000
     25     -94.3966      1.00000
     26     -94.3900      1.00000
     27     -94.3813      1.00000
     28     -94.3257      1.00000
     29     -94.3156      1.00000
     30     -94.0995      1.00000
     31     -94.0879      1.00000
     32     -94.0405      1.00000
     33     -94.0052      1.00000
     34     -93.9952      1.00000
     35     -93.9440      1.00000
     36     -92.5804      1.00000
     37     -92.5553      1.00000
     38     -92.5354      1.00000
     39     -92.1276      1.00000
     40     -92.0876      1.00000
     41     -92.0714      1.00000
     42     -91.8910      1.00000
     43     -91.8691      1.00000
     44     -91.8304      1.00000
     45     -91.8206      1.00000
     46     -91.8082      1.00000
     47     -91.7989      1.00000
     48     -69.2681      1.00000
     49     -69.2272      1.00000
     50     -69.1970      1.00000
     51     -66.5733      1.00000
     52     -66.5568      1.00000
     53     -66.5526      1.00000
     54     -66.5448      1.00000
     55     -66.5434      1.00000
     56     -66.5375      1.00000
     57     -66.5334      1.00000
     58     -66.5281      1.00000
     59     -66.5258      1.00000
     60     -66.4324      1.00000
     61     -66.4322      1.00000
     62     -66.4228      1.00000
     63     -66.4214      1.00000
     64     -66.4040      1.00000
     65     -66.4027      1.00000
     66     -66.3805      1.00000
     67     -66.3580      1.00000
     68     -66.3267      1.00000
     69     -66.2487      1.00000
     70     -66.2238      1.00000
     71     -66.2145      1.00000
     72     -66.1993      1.00000
     73     -66.1907      1.00000
     74     -66.1517      1.00000
     75     -66.0998      1.00000
     76     -66.0837      1.00000
     77     -66.0426      1.00000
     78     -66.0002      1.00000
     79     -65.9843      1.00000
     80     -65.9379      1.00000
     81     -65.9221      1.00000
     82     -65.9047      1.00000
     83     -65.8994      1.00000
     84     -65.8834      1.00000
     85     -65.8633      1.00000
     86     -65.8453      1.00000
     87     -65.3400      1.00000
     88     -65.3327      1.00000
     89     -65.3016      1.00000
     90     -65.2951      1.00000
     91     -65.2516      1.00000
     92     -65.2462      1.00000
     93     -25.6622      1.00000
     94     -25.3471      1.00000
     95     -24.9461      1.00000
     96     -24.9375      1.00000
     97     -24.9220      1.00000
     98     -24.8624      1.00000
     99     -24.6497      1.00000
    100     -24.6224      1.00000
    101     -24.5203      1.00000
    102     -24.4829      1.00000
    103     -24.3430      1.00000
    104     -24.2894      1.00000
    105     -24.1690      1.00000
    106     -24.1497      1.00000
    107     -23.9015      1.00000
    108     -23.3367      1.00000
    109     -23.2952      1.00000
    110     -23.1422      1.00000
    111     -23.1150      1.00000
    112     -22.9461      1.00000
    113     -22.8675      1.00000
    114     -22.8311      1.00000
    115     -22.7025      1.00000
    116     -22.6160      1.00000
    117     -22.5696      1.00000
    118     -22.5438      1.00000
    119     -22.4775      1.00000
    120     -22.4466      1.00000
    121     -22.3593      1.00000
    122     -22.3125      1.00000
    123     -22.2571      1.00000
    124     -22.2335      1.00000
    125     -22.2277      1.00000
    126     -22.2179      1.00000
    127     -22.1873      1.00000
    128     -22.1445      1.00000
    129     -22.1240      1.00000
    130     -22.0572      1.00000
    131     -22.0117      1.00000
    132     -21.9811      1.00000
    133     -21.9699      1.00000
    134     -21.9658      1.00000
    135     -21.9574      1.00000
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    520       9.5319      0.00000
 Fermi energy:         1.3875983941

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1573      1.00000
      2    -140.1468      1.00000
      3    -139.8577      1.00000
      4    -139.7640      1.00000
      5    -138.3406      1.00000
      6    -137.8815      1.00000
      7    -137.6330      1.00000
      8    -137.6107      1.00000
      9    -113.2264      1.00000
     10    -106.8221      1.00000
     11    -106.8172      1.00000
     12    -106.8052      1.00000
     13    -106.6905      1.00000
     14    -106.6900      1.00000
     15    -106.6264      1.00000
     16    -106.4917      1.00000
     17    -106.4594      1.00000
     18    -106.3466      1.00000
     19    -106.2449      1.00000
     20    -106.1665      1.00000
     21    -106.1490      1.00000
     22    -105.5698      1.00000
     23    -105.5633      1.00000
     24     -94.4070      1.00000
     25     -94.3965      1.00000
     26     -94.3900      1.00000
     27     -94.3813      1.00000
     28     -94.3257      1.00000
     29     -94.3156      1.00000
     30     -94.0996      1.00000
     31     -94.0880      1.00000
     32     -94.0407      1.00000
     33     -94.0052      1.00000
     34     -93.9951      1.00000
     35     -93.9440      1.00000
     36     -92.5802      1.00000
     37     -92.5556      1.00000
     38     -92.5355      1.00000
     39     -92.1276      1.00000
     40     -92.0876      1.00000
     41     -92.0714      1.00000
     42     -91.8910      1.00000
     43     -91.8691      1.00000
     44     -91.8304      1.00000
     45     -91.8206      1.00000
     46     -91.8082      1.00000
     47     -91.7989      1.00000
     48     -69.1598      1.00000
     49     -69.1204      1.00000
     50     -69.0941      1.00000
     51     -66.5726      1.00000
     52     -66.5568      1.00000
     53     -66.5520      1.00000
     54     -66.5448      1.00000
     55     -66.5434      1.00000
     56     -66.5375      1.00000
     57     -66.5334      1.00000
     58     -66.5272      1.00000
     59     -66.5258      1.00000
     60     -66.4324      1.00000
     61     -66.4322      1.00000
     62     -66.4228      1.00000
     63     -66.4214      1.00000
     64     -66.4039      1.00000
     65     -66.4027      1.00000
     66     -66.3804      1.00000
     67     -66.3579      1.00000
     68     -66.3267      1.00000
     69     -66.2487      1.00000
     70     -66.2238      1.00000
     71     -66.2145      1.00000
     72     -66.1993      1.00000
     73     -66.1907      1.00000
     74     -66.1517      1.00000
     75     -66.0998      1.00000
     76     -66.0837      1.00000
     77     -66.0426      1.00000
     78     -66.0002      1.00000
     79     -65.9842      1.00000
     80     -65.9379      1.00000
     81     -65.9221      1.00000
     82     -65.9048      1.00000
     83     -65.8994      1.00000
     84     -65.8834      1.00000
     85     -65.8633      1.00000
     86     -65.8453      1.00000
     87     -65.3400      1.00000
     88     -65.3327      1.00000
     89     -65.3016      1.00000
     90     -65.2951      1.00000
     91     -65.2516      1.00000
     92     -65.2462      1.00000
     93     -25.6619      1.00000
     94     -25.3468      1.00000
     95     -24.9453      1.00000
     96     -24.9370      1.00000
     97     -24.9213      1.00000
     98     -24.8623      1.00000
     99     -24.6483      1.00000
    100     -24.6208      1.00000
    101     -24.5194      1.00000
    102     -24.4812      1.00000
    103     -24.3429      1.00000
    104     -24.2894      1.00000
    105     -24.1690      1.00000
    106     -24.1497      1.00000
    107     -23.9014      1.00000
    108     -23.3361      1.00000
    109     -23.2951      1.00000
    110     -23.1391      1.00000
    111     -23.1144      1.00000
    112     -22.9453      1.00000
    113     -22.8674      1.00000
    114     -22.8310      1.00000
    115     -22.7014      1.00000
    116     -22.6150      1.00000
    117     -22.5665      1.00000
    118     -22.5430      1.00000
    119     -22.4762      1.00000
    120     -22.4443      1.00000
    121     -22.3590      1.00000
    122     -22.3124      1.00000
    123     -22.2495      1.00000
    124     -22.2332      1.00000
    125     -22.2240      1.00000
    126     -22.2117      1.00000
    127     -22.1872      1.00000
    128     -22.1444      1.00000
    129     -22.1236      1.00000
    130     -22.0528      1.00000
    131     -22.0113      1.00000
    132     -21.9809      1.00000
    133     -21.9696      1.00000
    134     -21.9657      1.00000
    135     -21.9572      1.00000
    136     -21.9412      1.00000
    137     -21.9249      1.00000
    138     -21.9028      1.00000
    139     -21.8898      1.00000
    140     -21.8791      1.00000
    141     -21.8644      1.00000
    142     -21.8469      1.00000
    143     -21.8298      1.00000
    144     -21.7870      1.00000
    145     -21.7803      1.00000
    146     -21.7441      1.00000
    147     -21.7263      1.00000
    148     -21.7237      1.00000
    149     -21.7013      1.00000
    150     -21.6719      1.00000
    151     -21.6490      1.00000
    152     -21.6278      1.00000
    153     -21.1896      1.00000
    154     -20.7274      1.00000
    155     -20.6022      1.00000
    156     -20.5428      1.00000
    157     -20.4376      1.00000
    158     -20.3600      1.00000
    159     -20.0224      1.00000
    160     -19.9893      1.00000
    161     -19.8047      1.00000
    162     -19.7384      1.00000
    163     -19.7033      1.00000
    164     -19.5332      1.00000
    165     -14.0831      1.00000
    166     -13.2932      1.00000
    167     -13.2483      1.00000
    168     -13.1703      1.00000
    169     -12.9986      1.00000
    170     -12.5824      1.00000
    171     -12.1820      1.00000
    172     -12.1145      1.00000
    173     -12.0672      1.00000
    174     -12.0429      1.00000
    175     -11.7763      1.00000
    176     -11.7716      1.00000
    177     -11.7474      1.00000
    178     -11.4904      1.00000
    179     -11.3686      1.00000
    180     -10.8033      1.00000
    181     -10.7650      1.00000
    182     -10.7312      1.00000
    183     -10.6666      1.00000
    184     -10.4442      1.00000
    185     -10.2888      1.00000
    186     -10.2378      1.00000
    187     -10.1607      1.00000
    188     -10.1192      1.00000
    189     -10.0150      1.00000
    190      -9.9785      1.00000
    191      -9.9073      1.00000
    192      -9.8594      1.00000
    193      -9.7518      1.00000
    194      -9.7260      1.00000
    195      -9.6868      1.00000
    196      -9.5371      1.00000
    197      -9.4894      1.00000
    198      -9.4831      1.00000
    199      -9.3640      1.00000
    200      -9.3194      1.00000
    201      -9.2671      1.00000
    202      -9.2337      1.00000
    203      -9.1328      1.00000
    204      -9.1188      1.00000
    205      -9.0444      1.00000
    206      -9.0005      1.00000
    207      -8.9549      1.00000
    208      -8.8857      1.00000
    209      -8.8776      1.00000
    210      -8.8428      1.00000
    211      -8.8129      1.00000
    212      -8.8005      1.00000
    213      -8.7613      1.00000
    214      -8.7435      1.00000
    215      -8.6956      1.00000
    216      -8.6185      1.00000
    217      -8.5577      1.00000
    218      -8.4991      1.00000
    219      -8.4697      1.00000
    220      -8.4201      1.00000
    221      -8.4085      1.00000
    222      -8.3620      1.00000
    223      -8.2525      1.00000
    224      -8.2036      1.00000
    225      -7.9369      1.00000
    226      -7.8613      1.00000
    227      -7.6148      1.00000
    228      -7.5948      1.00000
    229      -7.4136      1.00000
    230      -7.3697      1.00000
    231      -7.3345      1.00000
    232      -7.3038      1.00000
    233      -7.1659      1.00000
    234      -7.1243      1.00000
    235      -7.0889      1.00000
    236      -7.0274      1.00000
    237      -6.9732      1.00000
    238      -6.9668      1.00000
    239      -6.8267      1.00000
    240      -6.7961      1.00000
    241      -6.7117      1.00000
    242      -6.6938      1.00000
    243      -6.6535      1.00000
    244      -6.6006      1.00000
    245      -6.5851      1.00000
    246      -6.5464      1.00000
    247      -6.5438      1.00000
    248      -6.5127      1.00000
    249      -6.5072      1.00000
    250      -6.4766      1.00000
    251      -6.4654      1.00000
    252      -6.4511      1.00000
    253      -6.4071      1.00000
    254      -6.3830      1.00000
    255      -6.3686      1.00000
    256      -6.3545      1.00000
    257      -6.3348      1.00000
    258      -6.3014      1.00000
    259      -6.2812      1.00000
    260      -6.2443      1.00000
    261      -6.2128      1.00000
    262      -6.1450      1.00000
    263      -6.1268      1.00000
    264      -6.0906      1.00000
    265      -6.0657      1.00000
    266      -5.9561      1.00000
    267      -5.9261      1.00000
    268      -5.8645      1.00000
    269      -5.8508      1.00000
    270      -5.8278      1.00000
    271      -5.8164      1.00000
    272      -5.8051      1.00000
    273      -5.7933      1.00000
    274      -5.7733      1.00000
    275      -5.7299      1.00000
    276      -5.6907      1.00000
    277      -5.6757      1.00000
    278      -5.5439      1.00000
    279      -5.5007      1.00000
    280      -5.4811      1.00000
    281      -5.4586      1.00000
    282      -5.4411      1.00000
    283      -5.4183      1.00000
    284      -5.3794      1.00000
    285      -5.3474      1.00000
    286      -5.3365      1.00000
    287      -5.3235      1.00000
    288      -5.3069      1.00000
    289      -5.2934      1.00000
    290      -5.2600      1.00000
    291      -5.2529      1.00000
    292      -5.2272      1.00000
    293      -5.2015      1.00000
    294      -5.1789      1.00000
    295      -5.1432      1.00000
    296      -5.1356      1.00000
    297      -5.1183      1.00000
    298      -5.0958      1.00000
    299      -5.0922      1.00000
    300      -5.0825      1.00000
    301      -5.0695      1.00000
    302      -5.0394      1.00000
    303      -5.0198      1.00000
    304      -5.0106      1.00000
    305      -5.0020      1.00000
    306      -4.9721      1.00000
    307      -4.9345      1.00000
    308      -4.9253      1.00000
    309      -4.8863      1.00000
    310      -4.8407      1.00000
    311      -4.8202      1.00000
    312      -4.7735      1.00000
    313      -4.7565      1.00000
    314      -4.6874      1.00000
    315      -4.6621      1.00000
    316      -4.6399      1.00000
    317      -4.6023      1.00000
    318      -4.5659      1.00000
    319      -4.5111      1.00000
    320      -4.4953      1.00000
    321      -4.4596      1.00000
    322      -4.4306      1.00000
    323      -4.3738      1.00000
    324      -4.3345      1.00000
    325      -4.3313      1.00000
    326      -4.2788      1.00000
    327      -4.2615      1.00000
    328      -4.2570      1.00000
    329      -4.2099      1.00000
    330      -4.1852      1.00000
    331      -4.1631      1.00000
    332      -4.1386      1.00000
    333      -4.1133      1.00000
    334      -4.0771      1.00000
    335      -4.0603      1.00000
    336      -4.0254      1.00000
    337      -4.0141      1.00000
    338      -4.0042      1.00000
    339      -3.9822      1.00000
    340      -3.9684      1.00000
    341      -3.9492      1.00000
    342      -3.9068      1.00000
    343      -3.8974      1.00000
    344      -3.8828      1.00000
    345      -3.8573      1.00000
    346      -3.8393      1.00000
    347      -3.8195      1.00000
    348      -3.8129      1.00000
    349      -3.7852      1.00000
    350      -3.7817      1.00000
    351      -3.7530      1.00000
    352      -3.7162      1.00000
    353      -3.6850      1.00000
    354      -3.6335      1.00000
    355      -3.6028      1.00000
    356      -3.5950      1.00000
    357      -3.5558      1.00000
    358      -3.5201      1.00000
    359      -3.4894      1.00000
    360      -3.4731      1.00000
    361      -3.4336      1.00000
    362      -3.3969      1.00000
    363      -3.3742      1.00000
    364      -3.3606      1.00000
    365      -3.3471      1.00000
    366      -3.3164      1.00000
    367      -3.2888      1.00000
    368      -3.2339      1.00000
    369      -3.2023      1.00000
    370      -3.1530      1.00000
    371      -3.0206      1.00000
    372      -2.9020      1.00000
    373      -2.8524      1.00000
    374      -2.7721      1.00000
    375      -2.6498      1.00000
    376      -2.5978      1.00000
    377      -2.5949      1.00000
    378      -2.5132      1.00000
    379      -2.1920      1.00000
    380      -2.1199      1.00000
    381       0.2592      1.00000
    382       0.2852      1.00000
    383       0.3061      1.00000
    384       0.3407      1.00000
    385       0.5423      1.00000
    386       2.5180      0.00000
    387       3.4456      0.00000
    388       4.0788      0.00000
    389       4.1728      0.00000
    390       4.5634      0.00000
    391       4.6823      0.00000
    392       4.7446      0.00000
    393       4.7918      0.00000
    394       4.9084      0.00000
    395       5.0919      0.00000
    396       5.2177      0.00000
    397       5.2833      0.00000
    398       5.3340      0.00000
    399       5.3728      0.00000
    400       5.3910      0.00000
    401       5.5179      0.00000
    402       5.5244      0.00000
    403       5.6050      0.00000
    404       5.6152      0.00000
    405       5.6786      0.00000
    406       5.7627      0.00000
    407       5.9635      0.00000
    408       6.0634      0.00000
    409       6.1171      0.00000
    410       6.1354      0.00000
    411       6.1717      0.00000
    412       6.2837      0.00000
    413       6.2892      0.00000
    414       6.3619      0.00000
    415       6.3827      0.00000
    416       6.4483      0.00000
    417       6.4786      0.00000
    418       6.5053      0.00000
    419       6.5647      0.00000
    420       6.5805      0.00000
    421       6.5902      0.00000
    422       6.6364      0.00000
    423       6.7039      0.00000
    424       6.7332      0.00000
    425       6.7622      0.00000
    426       6.8059      0.00000
    427       6.8191      0.00000
    428       6.8389      0.00000
    429       6.8677      0.00000
    430       6.8734      0.00000
    431       6.9307      0.00000
    432       6.9377      0.00000
    433       6.9505      0.00000
    434       6.9865      0.00000
    435       7.0145      0.00000
    436       7.0383      0.00000
    437       7.0491      0.00000
    438       7.0986      0.00000
    439       7.1083      0.00000
    440       7.1211      0.00000
    441       7.1475      0.00000
    442       7.1985      0.00000
    443       7.2146      0.00000
    444       7.2435      0.00000
    445       7.2882      0.00000
    446       7.3089      0.00000
    447       7.3303      0.00000
    448       7.3679      0.00000
    449       7.3827      0.00000
    450       7.4227      0.00000
    451       7.4425      0.00000
    452       7.4793      0.00000
    453       7.5046      0.00000
    454       7.5331      0.00000
    455       7.5400      0.00000
    456       7.5809      0.00000
    457       7.6071      0.00000
    458       7.6495      0.00000
    459       7.6922      0.00000
    460       7.7048      0.00000
    461       7.7210      0.00000
    462       7.7447      0.00000
    463       7.7637      0.00000
    464       7.7972      0.00000
    465       7.8327      0.00000
    466       7.8546      0.00000
    467       7.8637      0.00000
    468       7.8854      0.00000
    469       7.9135      0.00000
    470       7.9518      0.00000
    471       7.9590      0.00000
    472       8.0080      0.00000
    473       8.0514      0.00000
    474       8.0593      0.00000
    475       8.0869      0.00000
    476       8.1091      0.00000
    477       8.1267      0.00000
    478       8.1619      0.00000
    479       8.1795      0.00000
    480       8.2344      0.00000
    481       8.2523      0.00000
    482       8.2698      0.00000
    483       8.3015      0.00000
    484       8.3293      0.00000
    485       8.3767      0.00000
    486       8.3855      0.00000
    487       8.4161      0.00000
    488       8.4733      0.00000
    489       8.4907      0.00000
    490       8.5320      0.00000
    491       8.5670      0.00000
    492       8.6344      0.00000
    493       8.6477      0.00000
    494       8.6871      0.00000
    495       8.6919      0.00000
    496       8.7475      0.00000
    497       8.7712      0.00000
    498       8.7854      0.00000
    499       8.8093      0.00000
    500       8.8556      0.00000
    501       8.8700      0.00000
    502       8.9008      0.00000
    503       8.9409      0.00000
    504       8.9492      0.00000
    505       8.9728      0.00000
    506       8.9977      0.00000
    507       9.0363      0.00000
    508       9.0485      0.00000
    509       9.1089      0.00000
    510       9.1531      0.00000
    511       9.1647      0.00000
    512       9.2140      0.00000
    513       9.2315      0.00000
    514       9.2856      0.00000
    515       9.3335      0.00000
    516       9.3440      0.00000
    517       9.3773      0.00000
    518       9.3891      0.00000
    519       9.4222      0.00000
    520       9.5459      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.977  15.926 -16.229   0.017   0.006  -0.023   0.016   0.006
 15.926   3.732  -6.565  -0.010   0.000   0.006  -0.010   0.000
-16.229  -6.565  15.478   0.014  -0.002  -0.009   0.004  -0.001
  0.017  -0.010   0.014 -72.779  -0.018  -0.012 -63.460  -0.016
  0.006   0.000  -0.002  -0.018 -72.824   0.002  -0.016 -63.500
 -0.023   0.006  -0.009  -0.012   0.002 -72.803  -0.011   0.002
  0.016  -0.010   0.004 -63.460  -0.016  -0.011 -55.389  -0.013
  0.006   0.000  -0.001  -0.016 -63.500   0.002  -0.013 -55.423
 -0.020   0.006  -0.006  -0.011   0.002 -63.482  -0.009   0.002
  0.044   0.015  -0.056   8.857  -0.006  -0.007   5.239  -0.003
 -0.001  -0.003   0.008  -0.006   8.842  -0.001  -0.003   5.236
 -0.023  -0.004   0.011  -0.007  -0.001   8.852   0.000  -0.002
 -0.016   0.002  -0.038  -0.020  -0.002   0.021  -0.015  -0.002
 -0.021   0.002  -0.015   0.007   0.023  -0.002   0.008   0.020
 -0.022   0.002  -0.024  -0.011   0.004   0.011  -0.008   0.003
  0.003   0.001   0.005  -0.002  -0.021   0.006  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.022  -0.001  -0.020  -0.017  -0.001
 -0.005  -0.010   0.062   0.029  -0.003  -0.027   0.024  -0.002
  0.010  -0.005   0.024   0.002  -0.018  -0.003   0.001  -0.019
  0.007  -0.007   0.038   0.020  -0.006  -0.014   0.018  -0.004
  0.002   0.001  -0.012  -0.003   0.015  -0.003  -0.002   0.014
 -0.000  -0.006   0.038   0.027  -0.003   0.010   0.025  -0.002
  0.016   0.027  -0.012  -0.035   0.007   0.035  -0.033   0.007
 -0.002   0.012  -0.008  -0.013   0.019   0.007  -0.013   0.017
  0.003   0.018  -0.010  -0.030   0.006   0.015  -0.029   0.006
 -0.006  -0.006   0.003   0.007  -0.010  -0.002   0.007  -0.008
  0.011   0.018  -0.010  -0.036   0.005  -0.002  -0.034   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.008   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008  -0.000  -0.003   0.020   0.009  -0.000   0.018
  0.006   0.005  -0.001   0.004   0.016  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.008   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.010
  0.008   0.010   0.001   0.023  -0.009  -0.007   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.942  15.895 -16.233   0.001   0.010  -0.013  -0.001   0.009
 15.895   3.755  -6.494   0.000  -0.002   0.000   0.001  -0.002
-16.233  -6.494  15.890  -0.032   0.006   0.015  -0.020   0.004
  0.001   0.000  -0.032 -72.731  -0.007   0.012 -63.416  -0.009
  0.010  -0.002   0.006  -0.007 -72.737   0.002  -0.009 -63.435
 -0.013   0.000   0.015   0.012   0.002 -72.727   0.002   0.004
 -0.001   0.001  -0.020 -63.416  -0.009   0.002 -55.344  -0.010
  0.009  -0.002   0.004  -0.009 -63.435   0.004  -0.010 -55.371
 -0.010  -0.001   0.007   0.002   0.004 -63.423  -0.004   0.004
 -0.011  -0.004   0.039   8.772   0.030   0.084   5.158   0.033
  0.009   0.001  -0.005   0.030   8.908  -0.015   0.033   5.309
  0.006   0.006  -0.033   0.084  -0.015   8.876   0.092  -0.017
  0.007  -0.044   0.050  -0.005  -0.005   0.015  -0.005  -0.004
 -0.009  -0.016   0.019   0.013   0.025  -0.005   0.012   0.024
 -0.008  -0.026   0.030  -0.002   0.001   0.006  -0.002   0.000
  0.004   0.008  -0.009  -0.005  -0.020   0.007  -0.004  -0.019
 -0.001  -0.027   0.032  -0.013  -0.003  -0.025  -0.013  -0.003
 -0.072   0.022   0.095   0.002   0.002  -0.009   0.002   0.001
 -0.018   0.007   0.035  -0.008  -0.012   0.002  -0.007  -0.009
 -0.034   0.012   0.058   0.001  -0.004  -0.003   0.001  -0.004
  0.010  -0.004  -0.019   0.002   0.010  -0.006   0.001   0.007
 -0.040   0.014   0.059   0.005   0.001   0.013   0.004   0.001
  0.129   0.055  -0.025   0.021  -0.000  -0.023   0.021   0.000
  0.044   0.022  -0.012   0.008  -0.023  -0.000   0.007  -0.025
  0.073   0.035  -0.017   0.016   0.009  -0.009   0.015   0.009
 -0.023  -0.011   0.006  -0.000   0.012   0.007   0.000   0.014
  0.079   0.036  -0.017   0.028  -0.000   0.008   0.028   0.000
 -0.001   0.000   0.003  -0.014   0.000  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.006   0.012  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.012   0.003  -0.012   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.030  -0.003
  0.001   0.002   0.001   0.014  -0.001   0.008   0.020  -0.001
  0.005   0.001   0.002  -0.028   0.014   0.022  -0.029   0.023
 -0.007  -0.001  -0.005   0.053   0.004  -0.025   0.059   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.025  -0.001   0.021  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.003   0.007  -0.080   0.014   0.049  -0.088   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.109  -0.001  -0.135   0.002   0.020   0.145  -0.002  -0.021  -0.005   0.000   0.001   0.202   0.086   0.130  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.135   0.002   2.514  -0.097  -0.270  -0.566   0.103   0.289   0.016  -0.003  -0.007   0.057   0.054   0.060  -0.031
  0.000   0.002  -0.000  -0.097   2.037   0.046   0.103  -0.057  -0.049  -0.003   0.003   0.001  -0.039   0.035  -0.037  -0.039
  0.000   0.020  -0.001  -0.270   0.046   2.173   0.289  -0.049  -0.203  -0.007   0.001   0.007  -0.053  -0.029  -0.013   0.009
 -0.000   0.145  -0.002  -0.566   0.103   0.289   0.625  -0.109  -0.308  -0.016   0.003   0.008  -0.063  -0.059  -0.065   0.034
 -0.000  -0.002   0.000   0.103  -0.057  -0.049  -0.109   0.084   0.051   0.003  -0.002  -0.001   0.042  -0.039   0.040   0.043
 -0.000  -0.021   0.001   0.289  -0.049  -0.203  -0.308   0.051   0.240   0.008  -0.001  -0.006   0.057   0.031   0.014  -0.010
  0.001  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.202  -0.000   0.057  -0.039  -0.053  -0.063   0.042   0.057   0.002  -0.001  -0.001   1.954  -0.016  -0.031   0.008
  0.000   0.086  -0.000   0.054   0.035  -0.029  -0.059  -0.039   0.031   0.002   0.002  -0.001  -0.016   1.991  -0.013   0.005
  0.000   0.130  -0.000   0.060  -0.037  -0.013  -0.065   0.040   0.014   0.002  -0.001  -0.000  -0.031  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.039   0.009   0.034   0.043  -0.010  -0.001  -0.002   0.000   0.008   0.005   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.028  -0.061  -0.043   0.031   0.067   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.036   0.007   0.023   0.039  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.013   0.024  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.006  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.024   0.004   0.013   0.020  -0.004  -0.010  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.709  -0.001  -0.379   0.058   0.183   0.413  -0.063  -0.199  -0.012   0.002   0.006  -0.194  -0.074  -0.120   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.379   0.001   0.184  -0.028  -0.083  -0.208   0.033   0.096   0.005  -0.001  -0.002   0.088   0.034   0.071  -0.012
  0.000   0.058  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.183  -0.000  -0.083   0.013   0.048   0.096  -0.015  -0.053  -0.002   0.000   0.001  -0.082  -0.011  -0.032   0.012
  0.000   0.413  -0.001  -0.208   0.033   0.096   0.234  -0.039  -0.111  -0.007   0.001   0.003  -0.096  -0.037  -0.077   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.015  -0.039   0.007   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.199   0.001   0.096  -0.015  -0.053  -0.111   0.018   0.057   0.003  -0.001  -0.002   0.089   0.012   0.035  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.194   0.001   0.088  -0.012  -0.082  -0.096   0.013   0.089   0.003  -0.000  -0.003   0.040   0.018   0.028  -0.008
 -0.000  -0.074   0.001   0.034  -0.056  -0.011  -0.037   0.061   0.012   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.120   0.001   0.071   0.002  -0.032  -0.077  -0.002   0.035   0.003   0.000  -0.001   0.028   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.030  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.092  -0.008   0.011  -0.100   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002   0.000  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2703: real time      0.2710
    STRESS:  cpu time      2.8517: real time      2.8591
    FORCOR:  cpu time      0.4273: real time      0.4285
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   965.85091   965.85091   965.85091
  Ewald   -1114.94248  -190.10702 -2619.42562  1060.47600   150.19512   469.19785
  Hartree 22042.87520 22814.61981 20683.49049  1022.88206   124.34773   424.39149
  E(xc)   -4580.89391 -4581.00847 -4580.14000     0.27109    -0.17315     0.29751
  Local  -36287.85483-37979.21568-33427.20979 -2090.71900  -270.77667  -891.53892
  n-local   426.58689   429.60444   416.05028    -1.39387     9.44565     1.56678
  augment  3760.42377  3759.18946  3762.07678     2.13527    -0.30447     0.48680
  Kinetic 14787.56374 14780.71100 14799.01817     6.44640   -12.88503    -4.48250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39071    -0.35555    -0.28878     0.09795    -0.15082    -0.08098
  in kB      -0.26413    -0.24036    -0.19523     0.06622    -0.10196    -0.05475
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.97
      direct lattice vectors                 reciprocal lattice vectors
    13.754661142  0.082292952  0.009622339     0.072452598  0.041826105 -0.000304471
    -6.810771559 11.798254117  0.055577785    -0.000505044  0.084468959 -0.000467371
     0.014622777  0.080616872 14.554271448    -0.000045972 -0.000350211  0.068710338

  length of vectors
    13.754910681 13.623086960 14.554502063     0.083659397  0.084471761  0.068711245


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.435E+03   -.123E+04 0.843E+03 -.435E+03   0.292E+01 -.710E+01 -.191E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.376E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.567E+01 -.797E+01 -.254E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.843E+01 0.206E+01
   -.168E+02 -.210E+03 0.278E+03   0.147E+02 0.205E+03 -.281E+03   0.204E+01 0.504E+01 0.261E+01
   0.277E+03 -.160E+03 0.180E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.174E+03 0.402E+03   -.104E+03 -.179E+03 -.402E+03   0.142E+01 0.575E+01 -.283E-01
   -.303E+03 0.876E+02 -.259E+03   0.305E+03 -.819E+02 0.257E+03   -.278E+01 -.572E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.305E+01 -.775E+01 0.172E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.566E+00 0.145E+01 -.848E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.450E+00 0.302E+00 -.988E+00
   -.655E+02 0.187E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.371E+01
   -.284E+03 0.383E+02 -.127E+03   0.283E+03 -.383E+02 0.127E+03   0.168E+00 0.342E-01 0.783E+00
   0.759E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.247E+01
   0.186E+03 0.109E+03 -.834E+02   -.186E+03 -.107E+03 0.826E+02   -.742E+00 -.147E+01 0.822E+00
   -.201E+02 0.288E+03 0.114E+03   0.143E+02 -.286E+03 -.116E+03   0.578E+01 -.223E+01 0.293E+01
   -.245E+03 -.235E+03 0.990E+02   0.249E+03 0.232E+03 -.911E+02   -.366E+01 0.321E+01 -.795E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.144E+03 -.270E+03   -.255E+01 0.788E+00 -.753E+01
   -.864E+01 0.358E+03 0.267E+03   0.740E+01 -.351E+03 -.267E+03   0.122E+01 -.671E+01 0.309E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.194E+01 0.835E+01 -.143E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.277E+01 -.843E+00 0.798E+01
   0.488E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.200E+03   -.585E+01 0.198E+01 -.326E+01
   0.112E+03 0.352E+03 -.372E+03   -.113E+03 -.347E+03 0.369E+03   0.174E+01 -.481E+01 0.339E+01
   -.549E+01 -.901E+02 -.630E+02   0.539E+01 0.907E+02 0.632E+02   0.123E+00 -.596E+00 -.222E+00
   -.154E+02 -.128E+03 -.123E+03   0.156E+02 0.126E+03 0.127E+03   -.199E+00 0.153E+01 -.457E+01
   0.148E+03 0.370E+02 -.106E+03   -.152E+03 -.375E+02 0.103E+03   0.353E+01 0.509E+00 0.269E+01
   0.133E+03 0.375E+02 -.825E+02   -.135E+03 -.363E+02 0.785E+02   0.194E+01 -.125E+01 0.424E+01
   0.814E+02 -.286E+02 -.393E+02   -.799E+02 0.306E+02 0.363E+02   -.166E+01 -.192E+01 0.307E+01
   -.817E+02 -.149E+03 -.149E+03   0.829E+02 0.149E+03 0.154E+03   -.125E+01 0.183E+00 -.491E+01
   -.971E+02 0.771E+02 -.667E+02   0.963E+02 -.769E+02 0.664E+02   0.736E+00 -.274E+00 0.381E+00
   0.269E+02 0.157E+03 0.265E+02   -.283E+02 -.156E+03 -.306E+02   0.146E+01 -.107E+01 0.429E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.248E+01 0.192E+01 -.400E+01
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 -----------------------------------------------------------------------------------------------
   0.112E+02 -.365E+01 0.311E+01   -.938E-12 -.136E-11 -.213E-12   -.115E+02 0.377E+01 -.310E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23555      6.28537      4.43902        -0.015073     -0.096032      0.058785
      1.53740      5.25820     11.29263        -0.001678      0.002213     -0.025026
      8.42913      1.31455      6.39931        -0.005545      0.014232     -0.023953
     -1.48042     10.66032      8.21500        -0.026793      0.013423      0.013706
      5.44061      6.70931      3.31402        -0.024795     -0.024485      0.002202
     -3.00210      8.00934      8.10514         0.000462     -0.004014     -0.008295
      3.85309      4.13256      3.33130        -0.001788      0.026139     -0.049825
      3.19057      7.87812     11.26130         0.001718     -0.005248     -0.001207
      9.95355      3.95213      6.53003        -0.021876     -0.007636      0.017341
     -3.66160     11.85930     13.07593        -0.009919      0.006184      0.007403
     -1.52326      2.75862     12.98786         0.007058     -0.016145     -0.006693
      5.38430      9.18280     13.16853         0.009203      0.016874      0.016473
     -5.23374      9.16478      1.63902        -0.001052      0.011485     -0.006542
      1.57470      2.75991      1.50503        -0.020858     -0.027894      0.002788
     10.62352      0.11221      1.54002         0.002146     -0.020274     -0.017711
     -1.51002      5.27557      8.15274        -0.024294     -0.005497     -0.002702
      3.16731      7.85140      8.20421         0.026349      0.008309     -0.020082
     10.00680      3.93209      3.36828         0.003710      0.020682     -0.007305
      5.34582      1.37693      3.37692        -0.007350      0.026757      0.011692
      1.65908     10.63730     11.22007         0.010210     -0.006324      0.016962
     -3.04122      8.03915     11.25433         0.003050      0.000494      0.000369
      8.47146      6.68676      6.46881         0.000939     -0.001871      0.015310
      3.81200      4.13702      6.42958         0.020614      0.012595     -0.046217
     -1.48891      2.69295      1.63021         0.005093      0.008151      0.038362
     -1.42726     10.72912     11.34485         0.019705      0.024436      0.000213
     -1.47849      5.30477     11.35515         0.000347      0.009963     -0.055888
      5.37989      1.32248      6.44470        -0.024586      0.015233     -0.007836
      5.46148      9.19881      1.71279        -0.034647      0.077486     -0.067369
      5.43224      6.75668      6.48062         0.025272      0.019070      0.055140
     -3.68660     11.81185      1.58322        -0.028078      0.002291     -0.004833
      1.53231      5.17203      8.16788        -0.020871     -0.026136     -0.015346
      1.58039     10.63745      8.13928        -0.000160      0.014118      0.014592
      8.40000      1.25559      3.25510        -0.012926      0.007255      0.040136
      8.46599      9.29016     13.00341        -0.004434      0.013921     -0.010051
      8.45311      6.66733      3.25996         0.028914     -0.025882      0.047213
     10.65139      0.17385     13.04340        -0.008942     -0.019957     -0.002198
      1.53958      2.80061     12.94568         0.008096     -0.022496     -0.014628
     11.77647      1.34991      1.94118         0.004996      0.010813      0.012767
     -1.89284      9.32873     11.67096        -0.013566     -0.024394      0.007861
      0.01436      5.49721     11.82833         0.018977     -0.004046     -0.000577
     -1.80923      6.94798      7.94692         0.001198      0.000832      0.014617
      1.97203      6.60269      7.90857        -0.003037      0.011077      0.042931
      6.86468      1.59261      6.82981         0.021842      0.004764      0.004968
      4.90043     10.87425     13.13304         0.002063     -0.009449      0.015679
      6.87040      9.58868      2.14021         0.016803     -0.013671      0.015822
     -4.80941     10.62884     12.65277         0.000974     -0.004935     -0.010694
      8.87045      2.64969      2.91228         0.006033      0.018670     -0.010838
      5.01677      5.33459      6.84698         0.006534     -0.025666     -0.009123
      5.02586      3.04426      3.45902        -0.001989     -0.022017      0.042857
      2.01731      8.98377     11.26516        -0.010205      0.019711     -0.018409
      0.08166     10.38888      7.79430        -0.000533      0.013043     -0.000687
      8.76360      5.01474      6.70430        -0.004816      0.009911     -0.013831
      0.13054      2.45434     12.48397        -0.019310      0.005899     -0.002163
      2.00702      1.05410      1.50301        -0.011469      0.006996     -0.020035
      6.96480      6.47184      2.77926         0.027748      0.025567     -0.018674
     11.39614      3.80233      2.33885         0.008907     -0.007237     -0.007289
     -2.29357     11.78556     12.00074        -0.000987      0.002806      0.004832
     -2.08309      4.17866     12.17504         0.003017     -0.018387      0.016548
     11.19257      4.21480      7.48536         0.002784      0.016494      0.017491
      4.42371      7.77230      6.98498         0.003436     -0.010339     -0.003491
      4.86742      0.27206      7.45671         0.004570     -0.011106      0.025368
      4.32644      8.17096     12.33417        -0.004540      0.003412      0.005745
      4.92170      8.12170      2.69704        -0.056582     -0.014705      0.029297
      4.26304      0.43651      2.43454         0.009874      0.024501      0.008821
     -4.22533      7.74484      7.12984        -0.007215     -0.010947     -0.003181
      2.10782      3.90922     12.01444         0.004751      0.004472     -0.001900
      2.68800      3.70796      2.34651         0.042923      0.021335      0.001994
      2.70053     11.64446     12.15272         0.009833     -0.010823      0.005769
      9.04716      7.80979      2.45587         0.015491      0.001275     -0.008099
      2.07537     11.68764      7.11545        -0.019503      0.000039      0.001378
      2.52281      4.16662      7.59696         0.009168      0.006303     -0.005886
     -4.42411      8.17294     12.29696         0.003734      0.001282      0.001741
      9.27651      0.18659      2.63987         0.013951     -0.027860     -0.015173
     -0.05355      2.83851      2.11300        -0.003353     -0.004733     -0.005641
      0.01527     10.94909     11.73359         0.002684     -0.005686     -0.000907
     -2.19565      6.58527     11.69221         0.000272      0.001156     -0.005322
      0.14790      4.91158      7.64266         0.018249     -0.004094      0.020342
      2.34576      9.37905      7.89389         0.012445     -0.004433      0.007973
      4.58449      2.57523      6.65607        -0.002969     -0.028857     -0.036000
      7.02115      9.13649     12.56366        -0.010654      0.001060     -0.003523
      4.52076     10.36721      1.86442         0.032984     -0.057962     -0.007919
      2.45956      1.61970     12.75897         0.012788     -0.005700      0.010863
      9.18302      5.39511      2.91313        -0.020086      0.026220      0.013752
      6.81626      7.06132      6.98529        -0.022824      0.001182     -0.021862
      6.96552      1.03680      2.83048        -0.003136      0.015850     -0.009649
     -2.38128      9.49985      7.68592        -0.002894      0.006576      0.001291
      2.47283      6.45549     11.68907         0.005447      0.006667     -0.005727
      4.54006      5.52172      2.78211        -0.019460     -0.011291     -0.022364
     11.28552      1.46945     12.55179         0.012580      0.012735     -0.005466
     -4.23902     10.49482      2.11496         0.004773      0.007104      0.009605
      9.33462      2.46089      6.95387        -0.004805      0.012325      0.007815
     -1.56896      2.94860      0.12830         0.004525     -0.012176     -0.006925
     -1.54998     10.97438      9.79939         0.001625     -0.007856     -0.003898
     -1.46440      4.95116      9.89590         0.002106      0.000588      0.046060
      3.78537      7.71515      9.77743         0.016265     -0.003137     -0.006366
      5.29954      0.75510      5.05017         0.020118     -0.033620     -0.028221
      5.44136      8.62059      0.31272         0.004892     -0.002013      0.030086
     -3.13569     11.61266      0.16497         0.003766     -0.018187     -0.015555
     10.40651      3.80488      4.99907        -0.004147     -0.015303     -0.008889
      5.45519      6.87539      4.92013        -0.009557     -0.008038     -0.064853
     -3.47721      8.15288      9.63022         0.002703      0.008620      0.015652
      1.52549      4.91350      9.71157         0.002068     -0.013693      0.026193
      3.25641      4.45981      4.82120         0.011423      0.006864     -0.009694
     10.08178      0.37082     14.45636        -0.002929      0.011088      0.023272
      8.58906      9.06862     14.50820        -0.001162      0.018951      0.011808
      8.48083      1.04617      4.80651        -0.014636      0.020645     -0.001925
      1.70171     11.20982      9.53060        -0.009341      0.007234     -0.021455
      1.55351      3.32812     14.36459        -0.005839      0.026291      0.023585
      8.43147      6.99689      4.72522         0.003002      0.010581     -0.047551
 -----------------------------------------------------------------------------------
    total drift:                               -0.308213      0.120232      0.013709


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.87919336 eV

  energy  without entropy=    -1008.87919336  energy(sigma->0) =    -1008.87919336
 
 d Force = 0.2195225E-02[ 0.161E-02, 0.278E-02]  d Energy = 0.3443116E-02-0.125E-02
 d Force =-0.2774421E+01[-0.278E+01,-0.277E+01]  d Ewald  =-0.2945761E+01 0.171E+00


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


    POTLOK:  cpu time      2.3047: real time      2.3106


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


 stress matrix after NEB project (eV)
     -0.39071      0.10055     -0.08098
      0.09795     -0.35555     -0.14958
     -0.08112     -0.15082     -0.28878
  FORCES: max atom, RMS     0.113601    0.033170
  FORCE total and by dimension    0.346301    0.096032
  Stress total and by dimension    0.663646    0.390705
 Conjugate gradient step on ions:
 trial-energy change:   -0.003443  1 .order   -0.002220   -0.002867   -0.001574
  (g-gl).g = 0.151E-01      g.g   = 0.147E-01  gl.gl    = 0.948E-02
 g(Force)  = 0.143E-01   g(Stress)= 0.368E-03 ortho     =-0.643E-03
 gamma     =   1.59357
 trial     =   0.20949
 opt step  =   0.24310  (harmonic =   0.46442) maximal distance =0.00708153
 next E    = -1008.879325   (d E  =  -0.00357)


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


    WAVPRE:  cpu time      0.0196: real time      0.0198
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45408.33 KBytes
  max/ min on nodes  :       1597.05       1005.01

    ORTHCH:  cpu time      0.1935: real time      0.1940
    POTLOK:  cpu time      2.3149: real time      2.3206
    EDDIAG:  cpu time      0.5640: real time      0.5655
     LOOP+:  cpu time    111.4739: real time    111.7915


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      3.2713: real time      3.2801
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2789: real time      3.2876

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.4088918E-03  (-0.5904552E-02)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3412962 magnetization       0.0293364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65540.93559161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34546685
  PAW double counting   =     84546.38391700   -91980.44956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.66654983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87960277 eV

  energy without entropy =    -1008.87960277  energy(sigma->0) =    -1008.87960277


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




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


    TRIAL :  cpu time      3.1210: real time      3.1296
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1223: real time      3.1310

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) :-0.1080504E-03  (-0.1080490E-03)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3412962 magnetization       0.0293364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65540.93559161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34546685
  PAW double counting   =     84546.38391700   -91980.44956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.66665788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87971082 eV

  energy without entropy =    -1008.87971082  energy(sigma->0) =    -1008.87971082


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




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


    TRIAL :  cpu time      2.4333: real time      2.4396
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4343: real time      2.4410

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.8333591E-05  (-0.8335430E-05)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3412962 magnetization       0.0293364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65540.93559161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34546685
  PAW double counting   =     84546.38391700   -91980.44956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.66666621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87971915 eV

  energy without entropy =    -1008.87971915  energy(sigma->0) =    -1008.87971915


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




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


    TRIAL :  cpu time      2.1648: real time      2.1706
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1660: real time      2.1720

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.4735484E-06  (-0.4734724E-06)
 number of electron     770.9999855 magnetization       1.0000000
 augmentation part      164.3412962 magnetization       0.0293364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65540.93559161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34546685
  PAW double counting   =     84546.38391700   -91980.44956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.66666669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87971962 eV

  energy without entropy =    -1008.87971962  energy(sigma->0) =    -1008.87971962


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8136: real time      1.8186
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      1.9648: real time      1.9706

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1435401E-06  (-0.1426638E-06)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3447625 magnetization       0.0294765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65540.93559161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34546685
  PAW double counting   =     84546.38391700   -91980.44956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.66666683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87971977 eV

  energy without entropy =    -1008.87971977  energy(sigma->0) =    -1008.87971977


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      1.8097: real time      1.8142
    TRIAL :  cpu time      1.9406: real time      1.9461
    CORREC:  cpu time      3.2313: real time      3.2398
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5890: real time      7.6092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1386217E-03  (-0.6477879E-05)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3440937 magnetization       0.0294668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65541.95590505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39793887
  PAW double counting   =     84544.63231662   -91978.71659825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.68005253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87958114 eV

  energy without entropy =    -1008.87958114  energy(sigma->0) =    -1008.87958114


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8530: real time      1.8576
    TRIAL :  cpu time      1.9929: real time      1.9986
    CORREC:  cpu time      3.2627: real time      3.2713
    CHARGE:  cpu time      0.1781: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      7.7499: real time      7.7709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8994291E-05  (-0.3227883E-04)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3444832 magnetization       0.0295683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65541.80560743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39161933
  PAW double counting   =     84544.53252687   -91978.55802246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.88282565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87959014 eV

  energy without entropy =    -1008.87959014  energy(sigma->0) =    -1008.87959014


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8544: real time      1.8590
    TRIAL :  cpu time      2.0571: real time      2.0629
    CORREC:  cpu time      3.3007: real time      3.3093
    CHARGE:  cpu time      0.1708: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.8496: real time      7.8705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292284E-04  (-0.1807342E-04)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3432286 magnetization       0.0295480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65541.38625933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36338882
  PAW double counting   =     84545.84952367   -91980.07190278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.07707263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87960306 eV

  energy without entropy =    -1008.87960306  energy(sigma->0) =    -1008.87960306


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4807: real time      0.4821
    SETDIJ:  cpu time      1.8644: real time      1.8690
    TRIAL :  cpu time      2.1260: real time      2.1320
    CORREC:  cpu time      3.3044: real time      3.3131
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.9293: real time      7.9505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2246778E-04  (-0.3454567E-05)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3431781 magnetization       0.0295507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65541.21125475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35690861
  PAW double counting   =     84545.59786880   -91979.70860418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.35726321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87962553 eV

  energy without entropy =    -1008.87962553  energy(sigma->0) =    -1008.87962553


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4908: real time      0.4921
    SETDIJ:  cpu time      1.8727: real time      1.8773
    TRIAL :  cpu time      1.9743: real time      1.9798
    CORREC:  cpu time      3.2790: real time      3.2879
    EDDIAG:  cpu time      0.5329: real time      0.5344
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.3030: real time      8.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405213E-05  (-0.4547648E-05)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3424213 magnetization       0.0295563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.82898198
  Ewald energy   TEWEN  =     -3923.66310438
  -Hartree energ DENC   =    -65541.27346289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35976286
  PAW double counting   =     84545.60278143   -91979.71773965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.29368889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87962794 eV

  energy without entropy =    -1008.87962794  energy(sigma->0) =    -1008.87962794


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


  average scaling for gradient   0.6817


 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 -85.9543       2 -53.8177       3 -54.2113       4 -54.2007       5 -53.9075
       6 -51.6782       7 -52.4076       8 -51.9438       9 -51.7003      10-105.9951
      11-105.8665      12-105.4241      13-105.8662      14-105.5245      15-105.9825
      16-104.7478      17-105.6364      18-105.3272      19-105.8039      20-105.6724
      21-105.3434      22-104.7421      23-105.9965      24 -84.8866      25 -85.4964
      26 -85.2003      27 -86.1267      28 -85.4098      29 -85.2280      30 -85.0536
      31 -85.2389      32 -86.0388      33 -85.5209      34 -84.8721      35 -85.1750
      36 -85.0178      37 -85.4074      38-125.2759      39-125.4967      40-126.2274
      41-123.5047      42-125.3908      43-126.8704      44-125.2468      45-125.5508
      46-125.2742      47-125.5135      48-125.4149      49-124.2969      50-123.9505
      51-126.8197      52-123.5241      53-125.5463      54-125.2729      55-126.1855
      56-125.0303      57-125.5654      58-125.3609      59-123.4537      60-125.2986
      61-126.7829      62-123.8154      63-126.2791      64-125.4277      65-123.4265
      66-126.2298      67-124.1541      68-125.3268      69-125.3310      70-126.7426
      71-125.4219      72-125.0319      73-125.5803      74-125.0794      75-125.5131
      76-125.3310      77-125.0425      78-125.8980      79-126.0712      80-125.0343
      81-125.6249      82-125.6358      83-125.3016      84-125.0196      85-125.5749
      86-125.0803      87-125.0276      88-125.2389      89-125.2674      90-125.2874
      91-125.0941      92-125.2845      93-126.5998      94-125.1524      95-123.8075
      96-125.9501      97-125.4223      98-125.3455      99-123.6916     100-126.3239
     101-123.6606     102-126.2813     103-124.7857     104-125.3106     105-125.2753
     106-126.6262     107-125.8992     108-125.4476     109-125.1415
 
 
 
 E-fermi :   1.3757     XC(G=0):  -6.5212     alpha+bet : -5.9337

 Fermi energy:         1.3757031218

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1593      1.00000
      2    -140.1475      1.00000
      3    -139.8570      1.00000
      4    -139.7640      1.00000
      5    -138.3429      1.00000
      6    -137.8821      1.00000
      7    -137.6344      1.00000
      8    -137.6115      1.00000
      9    -113.3122      1.00000
     10    -106.8212      1.00000
     11    -106.8187      1.00000
     12    -106.8065      1.00000
     13    -106.6903      1.00000
     14    -106.6892      1.00000
     15    -106.6272      1.00000
     16    -106.4938      1.00000
     17    -106.4591      1.00000
     18    -106.3479      1.00000
     19    -106.2473      1.00000
     20    -106.1671      1.00000
     21    -106.1500      1.00000
     22    -105.5714      1.00000
     23    -105.5660      1.00000
     24     -94.4091      1.00000
     25     -94.3972      1.00000
     26     -94.3921      1.00000
     27     -94.3820      1.00000
     28     -94.3278      1.00000
     29     -94.3163      1.00000
     30     -94.0987      1.00000
     31     -94.0870      1.00000
     32     -94.0397      1.00000
     33     -94.0052      1.00000
     34     -93.9952      1.00000
     35     -93.9440      1.00000
     36     -92.5826      1.00000
     37     -92.5575      1.00000
     38     -92.5375      1.00000
     39     -92.1282      1.00000
     40     -92.0882      1.00000
     41     -92.0720      1.00000
     42     -91.8925      1.00000
     43     -91.8700      1.00000
     44     -91.8318      1.00000
     45     -91.8221      1.00000
     46     -91.8091      1.00000
     47     -91.7998      1.00000
     48     -69.2612      1.00000
     49     -69.2201      1.00000
     50     -69.1898      1.00000
     51     -66.5719      1.00000
     52     -66.5583      1.00000
     53     -66.5513      1.00000
     54     -66.5464      1.00000
     55     -66.5447      1.00000
     56     -66.5390      1.00000
     57     -66.5347      1.00000
     58     -66.5271      1.00000
     59     -66.5268      1.00000
     60     -66.4322      1.00000
     61     -66.4314      1.00000
     62     -66.4226      1.00000
     63     -66.4206      1.00000
     64     -66.4032      1.00000
     65     -66.4025      1.00000
     66     -66.3812      1.00000
     67     -66.3587      1.00000
     68     -66.3275      1.00000
     69     -66.2509      1.00000
     70     -66.2260      1.00000
     71     -66.2142      1.00000
     72     -66.1990      1.00000
     73     -66.1929      1.00000
     74     -66.1514      1.00000
     75     -66.1011      1.00000
     76     -66.0850      1.00000
     77     -66.0439      1.00000
     78     -66.0026      1.00000
     79     -65.9866      1.00000
     80     -65.9403      1.00000
     81     -65.9227      1.00000
     82     -65.9057      1.00000
     83     -65.9000      1.00000
     84     -65.8844      1.00000
     85     -65.8639      1.00000
     86     -65.8463      1.00000
     87     -65.3417      1.00000
     88     -65.3354      1.00000
     89     -65.3033      1.00000
     90     -65.2978      1.00000
     91     -65.2532      1.00000
     92     -65.2489      1.00000
     93     -25.6625      1.00000
     94     -25.3473      1.00000
     95     -24.9461      1.00000
     96     -24.9373      1.00000
     97     -24.9219      1.00000
     98     -24.8627      1.00000
     99     -24.6488      1.00000
    100     -24.6216      1.00000
    101     -24.5191      1.00000
    102     -24.4817      1.00000
    103     -24.3428      1.00000
    104     -24.2897      1.00000
    105     -24.1687      1.00000
    106     -24.1495      1.00000
    107     -23.9018      1.00000
    108     -23.3369      1.00000
    109     -23.2957      1.00000
    110     -23.1419      1.00000
    111     -23.1144      1.00000
    112     -22.9463      1.00000
    113     -22.8681      1.00000
    114     -22.8314      1.00000
    115     -22.7021      1.00000
    116     -22.6159      1.00000
    117     -22.5691      1.00000
    118     -22.5433      1.00000
    119     -22.4764      1.00000
    120     -22.4453      1.00000
    121     -22.3596      1.00000
    122     -22.3128      1.00000
    123     -22.2571      1.00000
    124     -22.2340      1.00000
    125     -22.2270      1.00000
    126     -22.2179      1.00000
    127     -22.1877      1.00000
    128     -22.1448      1.00000
    129     -22.1243      1.00000
    130     -22.0551      1.00000
    131     -22.0117      1.00000
    132     -21.9808      1.00000
    133     -21.9696      1.00000
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    520       9.5141      0.00000
 Fermi energy:         1.3757031218

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1593      1.00000
      2    -140.1474      1.00000
      3    -139.8567      1.00000
      4    -139.7640      1.00000
      5    -138.3428      1.00000
      6    -137.8821      1.00000
      7    -137.6344      1.00000
      8    -137.6116      1.00000
      9    -113.2187      1.00000
     10    -106.8207      1.00000
     11    -106.8187      1.00000
     12    -106.8065      1.00000
     13    -106.6903      1.00000
     14    -106.6892      1.00000
     15    -106.6271      1.00000
     16    -106.4938      1.00000
     17    -106.4591      1.00000
     18    -106.3479      1.00000
     19    -106.2473      1.00000
     20    -106.1671      1.00000
     21    -106.1500      1.00000
     22    -105.5714      1.00000
     23    -105.5660      1.00000
     24     -94.4091      1.00000
     25     -94.3972      1.00000
     26     -94.3921      1.00000
     27     -94.3820      1.00000
     28     -94.3278      1.00000
     29     -94.3163      1.00000
     30     -94.0988      1.00000
     31     -94.0871      1.00000
     32     -94.0398      1.00000
     33     -94.0052      1.00000
     34     -93.9952      1.00000
     35     -93.9440      1.00000
     36     -92.5824      1.00000
     37     -92.5579      1.00000
     38     -92.5376      1.00000
     39     -92.1282      1.00000
     40     -92.0882      1.00000
     41     -92.0721      1.00000
     42     -91.8925      1.00000
     43     -91.8700      1.00000
     44     -91.8318      1.00000
     45     -91.8221      1.00000
     46     -91.8091      1.00000
     47     -91.7997      1.00000
     48     -69.1524      1.00000
     49     -69.1129      1.00000
     50     -69.0865      1.00000
     51     -66.5711      1.00000
     52     -66.5583      1.00000
     53     -66.5506      1.00000
     54     -66.5464      1.00000
     55     -66.5447      1.00000
     56     -66.5390      1.00000
     57     -66.5347      1.00000
     58     -66.5271      1.00000
     59     -66.5259      1.00000
     60     -66.4322      1.00000
     61     -66.4314      1.00000
     62     -66.4226      1.00000
     63     -66.4206      1.00000
     64     -66.4032      1.00000
     65     -66.4025      1.00000
     66     -66.3811      1.00000
     67     -66.3587      1.00000
     68     -66.3274      1.00000
     69     -66.2509      1.00000
     70     -66.2260      1.00000
     71     -66.2142      1.00000
     72     -66.1990      1.00000
     73     -66.1929      1.00000
     74     -66.1514      1.00000
     75     -66.1010      1.00000
     76     -66.0850      1.00000
     77     -66.0439      1.00000
     78     -66.0026      1.00000
     79     -65.9866      1.00000
     80     -65.9403      1.00000
     81     -65.9227      1.00000
     82     -65.9057      1.00000
     83     -65.9000      1.00000
     84     -65.8844      1.00000
     85     -65.8639      1.00000
     86     -65.8463      1.00000
     87     -65.3417      1.00000
     88     -65.3354      1.00000
     89     -65.3033      1.00000
     90     -65.2978      1.00000
     91     -65.2532      1.00000
     92     -65.2489      1.00000
     93     -25.6621      1.00000
     94     -25.3470      1.00000
     95     -24.9453      1.00000
     96     -24.9368      1.00000
     97     -24.9211      1.00000
     98     -24.8627      1.00000
     99     -24.6474      1.00000
    100     -24.6201      1.00000
    101     -24.5182      1.00000
    102     -24.4801      1.00000
    103     -24.3428      1.00000
    104     -24.2897      1.00000
    105     -24.1687      1.00000
    106     -24.1495      1.00000
    107     -23.9018      1.00000
    108     -23.3363      1.00000
    109     -23.2956      1.00000
    110     -23.1388      1.00000
    111     -23.1138      1.00000
    112     -22.9455      1.00000
    113     -22.8680      1.00000
    114     -22.8312      1.00000
    115     -22.7010      1.00000
    116     -22.6149      1.00000
    117     -22.5660      1.00000
    118     -22.5425      1.00000
    119     -22.4751      1.00000
    120     -22.4429      1.00000
    121     -22.3592      1.00000
    122     -22.3127      1.00000
    123     -22.2495      1.00000
    124     -22.2336      1.00000
    125     -22.2234      1.00000
    126     -22.2118      1.00000
    127     -22.1877      1.00000
    128     -22.1446      1.00000
    129     -22.1239      1.00000
    130     -22.0508      1.00000
    131     -22.0113      1.00000
    132     -21.9806      1.00000
    133     -21.9692      1.00000
    134     -21.9653      1.00000
    135     -21.9569      1.00000
    136     -21.9408      1.00000
    137     -21.9253      1.00000
    138     -21.9029      1.00000
    139     -21.8901      1.00000
    140     -21.8775      1.00000
    141     -21.8640      1.00000
    142     -21.8466      1.00000
    143     -21.8298      1.00000
    144     -21.7874      1.00000
    145     -21.7806      1.00000
    146     -21.7444      1.00000
    147     -21.7263      1.00000
    148     -21.7231      1.00000
    149     -21.7012      1.00000
    150     -21.6718      1.00000
    151     -21.6489      1.00000
    152     -21.6282      1.00000
    153     -21.1897      1.00000
    154     -20.7280      1.00000
    155     -20.6020      1.00000
    156     -20.5435      1.00000
    157     -20.4382      1.00000
    158     -20.3610      1.00000
    159     -20.0236      1.00000
    160     -19.9896      1.00000
    161     -19.8054      1.00000
    162     -19.7394      1.00000
    163     -19.7040      1.00000
    164     -19.5342      1.00000
    165     -14.0835      1.00000
    166     -13.2925      1.00000
    167     -13.2483      1.00000
    168     -13.1701      1.00000
    169     -12.9989      1.00000
    170     -12.5825      1.00000
    171     -12.1819      1.00000
    172     -12.1143      1.00000
    173     -12.0665      1.00000
    174     -12.0421      1.00000
    175     -11.7762      1.00000
    176     -11.7715      1.00000
    177     -11.7476      1.00000
    178     -11.4904      1.00000
    179     -11.3686      1.00000
    180     -10.8034      1.00000
    181     -10.7650      1.00000
    182     -10.7309      1.00000
    183     -10.6666      1.00000
    184     -10.4442      1.00000
    185     -10.2887      1.00000
    186     -10.2372      1.00000
    187     -10.1608      1.00000
    188     -10.1194      1.00000
    189     -10.0150      1.00000
    190      -9.9782      1.00000
    191      -9.9074      1.00000
    192      -9.8591      1.00000
    193      -9.7514      1.00000
    194      -9.7262      1.00000
    195      -9.6869      1.00000
    196      -9.5370      1.00000
    197      -9.4894      1.00000
    198      -9.4827      1.00000
    199      -9.3640      1.00000
    200      -9.3194      1.00000
    201      -9.2671      1.00000
    202      -9.2333      1.00000
    203      -9.1328      1.00000
    204      -9.1187      1.00000
    205      -9.0444      1.00000
    206      -9.0002      1.00000
    207      -8.9548      1.00000
    208      -8.8858      1.00000
    209      -8.8775      1.00000
    210      -8.8427      1.00000
    211      -8.8129      1.00000
    212      -8.8004      1.00000
    213      -8.7613      1.00000
    214      -8.7425      1.00000
    215      -8.6956      1.00000
    216      -8.6183      1.00000
    217      -8.5573      1.00000
    218      -8.4989      1.00000
    219      -8.4695      1.00000
    220      -8.4199      1.00000
    221      -8.4089      1.00000
    222      -8.3619      1.00000
    223      -8.2525      1.00000
    224      -8.2033      1.00000
    225      -7.9372      1.00000
    226      -7.8613      1.00000
    227      -7.6150      1.00000
    228      -7.5951      1.00000
    229      -7.4139      1.00000
    230      -7.3702      1.00000
    231      -7.3347      1.00000
    232      -7.3041      1.00000
    233      -7.1657      1.00000
    234      -7.1238      1.00000
    235      -7.0890      1.00000
    236      -7.0275      1.00000
    237      -6.9730      1.00000
    238      -6.9666      1.00000
    239      -6.8271      1.00000
    240      -6.7963      1.00000
    241      -6.7114      1.00000
    242      -6.6940      1.00000
    243      -6.6535      1.00000
    244      -6.6004      1.00000
    245      -6.5848      1.00000
    246      -6.5462      1.00000
    247      -6.5436      1.00000
    248      -6.5128      1.00000
    249      -6.5073      1.00000
    250      -6.4768      1.00000
    251      -6.4656      1.00000
    252      -6.4515      1.00000
    253      -6.4072      1.00000
    254      -6.3829      1.00000
    255      -6.3687      1.00000
    256      -6.3543      1.00000
    257      -6.3346      1.00000
    258      -6.3015      1.00000
    259      -6.2813      1.00000
    260      -6.2443      1.00000
    261      -6.2120      1.00000
    262      -6.1453      1.00000
    263      -6.1272      1.00000
    264      -6.0905      1.00000
    265      -6.0655      1.00000
    266      -5.9564      1.00000
    267      -5.9262      1.00000
    268      -5.8646      1.00000
    269      -5.8512      1.00000
    270      -5.8282      1.00000
    271      -5.8166      1.00000
    272      -5.8054      1.00000
    273      -5.7936      1.00000
    274      -5.7736      1.00000
    275      -5.7300      1.00000
    276      -5.6908      1.00000
    277      -5.6762      1.00000
    278      -5.5430      1.00000
    279      -5.5001      1.00000
    280      -5.4805      1.00000
    281      -5.4579      1.00000
    282      -5.4407      1.00000
    283      -5.4178      1.00000
    284      -5.3796      1.00000
    285      -5.3468      1.00000
    286      -5.3369      1.00000
    287      -5.3232      1.00000
    288      -5.3067      1.00000
    289      -5.2929      1.00000
    290      -5.2597      1.00000
    291      -5.2529      1.00000
    292      -5.2273      1.00000
    293      -5.2009      1.00000
    294      -5.1788      1.00000
    295      -5.1426      1.00000
    296      -5.1354      1.00000
    297      -5.1181      1.00000
    298      -5.0956      1.00000
    299      -5.0919      1.00000
    300      -5.0823      1.00000
    301      -5.0694      1.00000
    302      -5.0391      1.00000
    303      -5.0195      1.00000
    304      -5.0103      1.00000
    305      -5.0018      1.00000
    306      -4.9722      1.00000
    307      -4.9344      1.00000
    308      -4.9255      1.00000
    309      -4.8864      1.00000
    310      -4.8408      1.00000
    311      -4.8202      1.00000
    312      -4.7738      1.00000
    313      -4.7567      1.00000
    314      -4.6873      1.00000
    315      -4.6620      1.00000
    316      -4.6398      1.00000
    317      -4.6021      1.00000
    318      -4.5660      1.00000
    319      -4.5113      1.00000
    320      -4.4956      1.00000
    321      -4.4597      1.00000
    322      -4.4308      1.00000
    323      -4.3739      1.00000
    324      -4.3344      1.00000
    325      -4.3315      1.00000
    326      -4.2791      1.00000
    327      -4.2613      1.00000
    328      -4.2572      1.00000
    329      -4.2097      1.00000
    330      -4.1855      1.00000
    331      -4.1635      1.00000
    332      -4.1388      1.00000
    333      -4.1135      1.00000
    334      -4.0773      1.00000
    335      -4.0605      1.00000
    336      -4.0255      1.00000
    337      -4.0144      1.00000
    338      -4.0043      1.00000
    339      -3.9822      1.00000
    340      -3.9686      1.00000
    341      -3.9493      1.00000
    342      -3.9065      1.00000
    343      -3.8975      1.00000
    344      -3.8827      1.00000
    345      -3.8575      1.00000
    346      -3.8396      1.00000
    347      -3.8196      1.00000
    348      -3.8129      1.00000
    349      -3.7854      1.00000
    350      -3.7820      1.00000
    351      -3.7530      1.00000
    352      -3.7161      1.00000
    353      -3.6850      1.00000
    354      -3.6336      1.00000
    355      -3.6029      1.00000
    356      -3.5950      1.00000
    357      -3.5560      1.00000
    358      -3.5202      1.00000
    359      -3.4896      1.00000
    360      -3.4734      1.00000
    361      -3.4335      1.00000
    362      -3.3966      1.00000
    363      -3.3741      1.00000
    364      -3.3612      1.00000
    365      -3.3472      1.00000
    366      -3.3164      1.00000
    367      -3.2890      1.00000
    368      -3.2340      1.00000
    369      -3.2024      1.00000
    370      -3.1534      1.00000
    371      -3.0212      1.00000
    372      -2.9029      1.00000
    373      -2.8532      1.00000
    374      -2.7722      1.00000
    375      -2.6505      1.00000
    376      -2.5985      1.00000
    377      -2.5956      1.00000
    378      -2.5139      1.00000
    379      -2.1928      1.00000
    380      -2.1208      1.00000
    381       0.2655      1.00000
    382       0.2917      1.00000
    383       0.3125      1.00000
    384       0.3472      1.00000
    385       0.5485      1.00000
    386       2.5207      0.00000
    387       3.4456      0.00000
    388       4.0787      0.00000
    389       4.1726      0.00000
    390       4.5632      0.00000
    391       4.6822      0.00000
    392       4.7448      0.00000
    393       4.7918      0.00000
    394       4.9081      0.00000
    395       5.0917      0.00000
    396       5.2177      0.00000
    397       5.2833      0.00000
    398       5.3340      0.00000
    399       5.3724      0.00000
    400       5.3909      0.00000
    401       5.5177      0.00000
    402       5.5241      0.00000
    403       5.6047      0.00000
    404       5.6149      0.00000
    405       5.6782      0.00000
    406       5.7625      0.00000
    407       5.9631      0.00000
    408       6.0631      0.00000
    409       6.1169      0.00000
    410       6.1354      0.00000
    411       6.1716      0.00000
    412       6.2833      0.00000
    413       6.2890      0.00000
    414       6.3621      0.00000
    415       6.3823      0.00000
    416       6.4482      0.00000
    417       6.4785      0.00000
    418       6.5051      0.00000
    419       6.5643      0.00000
    420       6.5804      0.00000
    421       6.5900      0.00000
    422       6.6365      0.00000
    423       6.7039      0.00000
    424       6.7333      0.00000
    425       6.7620      0.00000
    426       6.8058      0.00000
    427       6.8187      0.00000
    428       6.8388      0.00000
    429       6.8677      0.00000
    430       6.8735      0.00000
    431       6.9305      0.00000
    432       6.9376      0.00000
    433       6.9503      0.00000
    434       6.9865      0.00000
    435       7.0142      0.00000
    436       7.0382      0.00000
    437       7.0490      0.00000
    438       7.0984      0.00000
    439       7.1083      0.00000
    440       7.1209      0.00000
    441       7.1476      0.00000
    442       7.1984      0.00000
    443       7.2145      0.00000
    444       7.2434      0.00000
    445       7.2880      0.00000
    446       7.3087      0.00000
    447       7.3301      0.00000
    448       7.3678      0.00000
    449       7.3823      0.00000
    450       7.4225      0.00000
    451       7.4423      0.00000
    452       7.4791      0.00000
    453       7.5044      0.00000
    454       7.5330      0.00000
    455       7.5399      0.00000
    456       7.5808      0.00000
    457       7.6070      0.00000
    458       7.6491      0.00000
    459       7.6922      0.00000
    460       7.7047      0.00000
    461       7.7210      0.00000
    462       7.7447      0.00000
    463       7.7634      0.00000
    464       7.7970      0.00000
    465       7.8326      0.00000
    466       7.8546      0.00000
    467       7.8634      0.00000
    468       7.8852      0.00000
    469       7.9133      0.00000
    470       7.9516      0.00000
    471       7.9587      0.00000
    472       8.0078      0.00000
    473       8.0512      0.00000
    474       8.0590      0.00000
    475       8.0866      0.00000
    476       8.1087      0.00000
    477       8.1264      0.00000
    478       8.1616      0.00000
    479       8.1793      0.00000
    480       8.2342      0.00000
    481       8.2522      0.00000
    482       8.2697      0.00000
    483       8.3013      0.00000
    484       8.3291      0.00000
    485       8.3764      0.00000
    486       8.3854      0.00000
    487       8.4158      0.00000
    488       8.4731      0.00000
    489       8.4906      0.00000
    490       8.5318      0.00000
    491       8.5668      0.00000
    492       8.6341      0.00000
    493       8.6474      0.00000
    494       8.6867      0.00000
    495       8.6918      0.00000
    496       8.7473      0.00000
    497       8.7708      0.00000
    498       8.7853      0.00000
    499       8.8090      0.00000
    500       8.8553      0.00000
    501       8.8696      0.00000
    502       8.9005      0.00000
    503       8.9405      0.00000
    504       8.9489      0.00000
    505       8.9723      0.00000
    506       8.9974      0.00000
    507       9.0358      0.00000
    508       9.0482      0.00000
    509       9.1080      0.00000
    510       9.1527      0.00000
    511       9.1635      0.00000
    512       9.2126      0.00000
    513       9.2302      0.00000
    514       9.2840      0.00000
    515       9.3295      0.00000
    516       9.3414      0.00000
    517       9.3692      0.00000
    518       9.3851      0.00000
    519       9.4151      0.00000
    520       9.5327      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.977  15.925 -16.228   0.016   0.009  -0.024   0.015   0.008
 15.925   3.732  -6.565  -0.009  -0.001   0.007  -0.010  -0.000
-16.228  -6.565  15.478   0.013  -0.001  -0.009   0.004  -0.000
  0.016  -0.009   0.013 -72.774  -0.018  -0.012 -63.456  -0.016
  0.009  -0.001  -0.001  -0.018 -72.819   0.002  -0.016 -63.495
 -0.024   0.007  -0.009  -0.012   0.002 -72.798  -0.011   0.002
  0.015  -0.010   0.004 -63.456  -0.016  -0.011 -55.385  -0.013
  0.008  -0.000  -0.000  -0.016 -63.495   0.002  -0.013 -55.419
 -0.021   0.006  -0.006  -0.011   0.002 -63.477  -0.009   0.002
  0.043   0.015  -0.056   8.860  -0.006  -0.006   5.242  -0.003
  0.001  -0.002   0.007  -0.006   8.845  -0.001  -0.003   5.239
 -0.024  -0.004   0.011  -0.006  -0.001   8.856   0.000  -0.002
 -0.016   0.002  -0.038  -0.021  -0.002   0.020  -0.016  -0.002
 -0.021   0.002  -0.015   0.009   0.022  -0.002   0.010   0.019
 -0.022   0.002  -0.024  -0.011   0.006   0.012  -0.007   0.005
  0.003   0.001   0.005  -0.002  -0.021   0.008  -0.002  -0.019
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.021  -0.016  -0.001
 -0.005  -0.010   0.062   0.030  -0.003  -0.026   0.024  -0.002
  0.010  -0.005   0.024   0.000  -0.017  -0.003  -0.001  -0.019
  0.007  -0.007   0.038   0.020  -0.008  -0.014   0.017  -0.006
  0.002   0.001  -0.012  -0.003   0.016  -0.005  -0.002   0.015
 -0.000  -0.006   0.038   0.026  -0.003   0.010   0.024  -0.002
  0.016   0.027  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.002   0.012  -0.008  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.001   0.007  -0.009
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.003  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.000   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008  -0.000  -0.003   0.020   0.009  -0.000   0.018
  0.006   0.005  -0.001   0.004   0.017  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.008   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.010
  0.008   0.010   0.001   0.023  -0.009  -0.007   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.942  15.894 -16.232  -0.001   0.012  -0.014  -0.002   0.011
 15.894   3.755  -6.494   0.000  -0.003   0.000   0.001  -0.002
-16.232  -6.494  15.889  -0.033   0.007   0.015  -0.020   0.004
 -0.001   0.000  -0.033 -72.726  -0.007   0.012 -63.411  -0.009
  0.012  -0.003   0.007  -0.007 -72.731   0.002  -0.009 -63.430
 -0.014   0.000   0.015   0.012   0.002 -72.722   0.002   0.004
 -0.002   0.001  -0.020 -63.411  -0.009   0.002 -55.340  -0.010
  0.011  -0.002   0.004  -0.009 -63.430   0.004  -0.010 -55.367
 -0.011  -0.001   0.007   0.002   0.004 -63.418  -0.005   0.004
 -0.012  -0.004   0.039   8.775   0.029   0.084   5.161   0.033
  0.011   0.002  -0.005   0.029   8.911  -0.015   0.033   5.312
  0.006   0.006  -0.033   0.084  -0.015   8.880   0.093  -0.017
  0.007  -0.044   0.050  -0.006  -0.005   0.014  -0.006  -0.004
 -0.009  -0.016   0.019   0.015   0.024  -0.005   0.014   0.024
 -0.008  -0.026   0.030  -0.001   0.004   0.006  -0.002   0.002
  0.004   0.008  -0.009  -0.005  -0.021   0.009  -0.004  -0.020
 -0.001  -0.027   0.032  -0.012  -0.003  -0.025  -0.013  -0.003
 -0.072   0.022   0.095   0.002   0.002  -0.008   0.002   0.001
 -0.018   0.007   0.035  -0.010  -0.011   0.002  -0.009  -0.008
 -0.034   0.012   0.058   0.001  -0.007  -0.003   0.001  -0.006
  0.010  -0.004  -0.019   0.002   0.011  -0.008   0.001   0.008
 -0.040   0.014   0.059   0.004   0.001   0.014   0.004   0.001
  0.130   0.055  -0.025   0.021  -0.000  -0.024   0.021   0.000
  0.043   0.022  -0.012   0.009  -0.024  -0.000   0.008  -0.025
  0.073   0.035  -0.017   0.016   0.010  -0.009   0.016   0.010
 -0.023  -0.011   0.006  -0.000   0.012   0.009   0.000   0.014
  0.079   0.036  -0.017   0.028  -0.000   0.007   0.029   0.000
 -0.001   0.000   0.003  -0.014   0.000  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.030  -0.003
  0.001   0.002   0.001   0.014  -0.001   0.008   0.020  -0.001
  0.005   0.001   0.002  -0.028   0.014   0.022  -0.029   0.023
 -0.007  -0.001  -0.005   0.054   0.003  -0.025   0.059   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.025  -0.001   0.021  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.003   0.007  -0.080   0.014   0.049  -0.088   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   0.005  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.109  -0.001  -0.135   0.002   0.020   0.145  -0.002  -0.021  -0.005   0.000   0.001   0.203   0.086   0.130  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.135   0.002   2.515  -0.097  -0.271  -0.567   0.103   0.289   0.016  -0.003  -0.007   0.058   0.053   0.060  -0.031
  0.000   0.002  -0.000  -0.097   2.037   0.046   0.103  -0.057  -0.049  -0.003   0.003   0.001  -0.038   0.035  -0.037  -0.039
  0.000   0.020  -0.001  -0.271   0.046   2.174   0.289  -0.049  -0.204  -0.007   0.001   0.007  -0.053  -0.028  -0.013   0.009
 -0.000   0.145  -0.002  -0.567   0.103   0.289   0.626  -0.109  -0.309  -0.016   0.003   0.008  -0.063  -0.058  -0.065   0.034
 -0.000  -0.002   0.000   0.103  -0.057  -0.049  -0.109   0.084   0.051   0.003  -0.002  -0.001   0.042  -0.039   0.040   0.043
 -0.000  -0.021   0.001   0.289  -0.049  -0.204  -0.309   0.051   0.241   0.008  -0.001  -0.006   0.058   0.031   0.015  -0.009
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.203  -0.000   0.058  -0.038  -0.053  -0.063   0.042   0.058   0.002  -0.001  -0.001   1.954  -0.016  -0.031   0.008
  0.000   0.086  -0.000   0.053   0.035  -0.028  -0.058  -0.039   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.130  -0.000   0.060  -0.037  -0.013  -0.065   0.040   0.015   0.002  -0.001  -0.000  -0.031  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.039   0.009   0.034   0.043  -0.009  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.028  -0.061  -0.042   0.030   0.067   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.036   0.007   0.023   0.039  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.013   0.024  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.002   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.024   0.004   0.013   0.020  -0.004  -0.010  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.709  -0.001  -0.379   0.058   0.183   0.414  -0.063  -0.200  -0.012   0.002   0.006  -0.194  -0.074  -0.120   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.379   0.001   0.185  -0.028  -0.083  -0.208   0.033   0.096   0.005  -0.001  -0.002   0.088   0.033   0.071  -0.012
  0.000   0.058  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.183  -0.000  -0.083   0.013   0.048   0.096  -0.015  -0.053  -0.002   0.000   0.001  -0.082  -0.011  -0.032   0.012
  0.000   0.414  -0.001  -0.208   0.033   0.096   0.235  -0.039  -0.111  -0.007   0.001   0.003  -0.096  -0.036  -0.077   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.015  -0.039   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.200   0.001   0.096  -0.015  -0.053  -0.111   0.018   0.058   0.003  -0.001  -0.002   0.090   0.013   0.035  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.194   0.001   0.088  -0.012  -0.082  -0.096   0.013   0.090   0.003  -0.000  -0.003   0.040   0.017   0.029  -0.008
 -0.000  -0.074   0.001   0.033  -0.056  -0.011  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.120   0.001   0.071   0.002  -0.032  -0.077  -0.002   0.035   0.003   0.000  -0.001   0.029   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.030  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.092  -0.008   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.003  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002   0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2700: real time      0.2708
    STRESS:  cpu time      2.8390: real time      2.8465
    FORCOR:  cpu time      0.4221: real time      0.4231
    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   965.82898   965.82898   965.82898
  Ewald   -1114.32646  -191.02119 -2618.65406  1060.13500   150.96690   469.13062
  Hartree 22043.42513 22813.84105 20684.17514  1022.70750   124.99781   424.03282
  E(xc)   -4580.87837 -4580.99209 -4580.12411     0.27152    -0.17331     0.29755
  Local  -36289.05800-37977.58380-33428.72903 -2090.22693  -272.18895  -891.10141
  n-local   426.84114   429.85203   416.27728    -1.40805     9.43614     1.58388
  augment  3760.49710  3759.26137  3762.14735     2.13675    -0.30419     0.48736
  Kinetic 14787.49595 14780.66081 14798.95751     6.46581   -12.89093    -4.49042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17453    -0.15284    -0.12093     0.08159    -0.15653    -0.05961
  in kB      -0.11798    -0.10332    -0.08175     0.05515    -0.10582    -0.04029
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.02
      direct lattice vectors                 reciprocal lattice vectors
    13.754718485  0.082334984  0.009589044     0.072452171  0.041825500 -0.000304131
    -6.810765783 11.798344429  0.055549334    -0.000505296  0.084468164 -0.000467039
     0.014588015  0.080561076 14.554404220    -0.000045806 -0.000349943  0.068709708

  length of vectors
    13.754968252 13.623162171 14.554634488     0.083658724  0.084470966  0.068710614


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.436E+03   -.123E+04 0.843E+03 -.435E+03   0.294E+01 -.708E+01 -.254E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.376E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.567E+01 -.797E+01 -.253E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.844E+01 0.206E+01
   -.166E+02 -.210E+03 0.278E+03   0.146E+02 0.205E+03 -.281E+03   0.203E+01 0.505E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.173E+03 0.403E+03   -.104E+03 -.179E+03 -.403E+03   0.142E+01 0.576E+01 -.220E-01
   -.302E+03 0.876E+02 -.259E+03   0.305E+03 -.819E+02 0.257E+03   -.278E+01 -.571E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.305E+01 -.774E+01 0.172E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.566E+00 0.145E+01 -.849E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.448E+00 0.300E+00 -.989E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.371E+01
   -.284E+03 0.383E+02 -.127E+03   0.283E+03 -.383E+02 0.127E+03   0.171E+00 0.370E-01 0.783E+00
   0.759E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.247E+01
   0.186E+03 0.109E+03 -.834E+02   -.186E+03 -.107E+03 0.826E+02   -.740E+00 -.147E+01 0.824E+00
   -.201E+02 0.288E+03 0.113E+03   0.143E+02 -.286E+03 -.116E+03   0.578E+01 -.223E+01 0.293E+01
   -.245E+03 -.236E+03 0.990E+02   0.249E+03 0.232E+03 -.911E+02   -.366E+01 0.321E+01 -.794E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.144E+03 -.270E+03   -.255E+01 0.791E+00 -.753E+01
   -.866E+01 0.358E+03 0.267E+03   0.741E+01 -.351E+03 -.268E+03   0.123E+01 -.670E+01 0.306E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.194E+01 0.835E+01 -.143E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.277E+01 -.846E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.200E+03   -.585E+01 0.199E+01 -.326E+01
   0.112E+03 0.352E+03 -.372E+03   -.113E+03 -.347E+03 0.369E+03   0.175E+01 -.482E+01 0.338E+01
   -.549E+01 -.901E+02 -.630E+02   0.538E+01 0.907E+02 0.632E+02   0.122E+00 -.599E+00 -.227E+00
   -.154E+02 -.128E+03 -.123E+03   0.156E+02 0.126E+03 0.127E+03   -.204E+00 0.153E+01 -.457E+01
   0.148E+03 0.370E+02 -.106E+03   -.152E+03 -.375E+02 0.103E+03   0.353E+01 0.505E+00 0.270E+01
   0.133E+03 0.376E+02 -.825E+02   -.135E+03 -.364E+02 0.785E+02   0.194E+01 -.125E+01 0.424E+01
   0.815E+02 -.286E+02 -.393E+02   -.799E+02 0.305E+02 0.363E+02   -.165E+01 -.193E+01 0.308E+01
   -.817E+02 -.149E+03 -.149E+03   0.829E+02 0.149E+03 0.154E+03   -.125E+01 0.175E+00 -.492E+01
   -.971E+02 0.771E+02 -.667E+02   0.963E+02 -.769E+02 0.664E+02   0.741E+00 -.274E+00 0.382E+00
   0.269E+02 0.157E+03 0.264E+02   -.283E+02 -.156E+03 -.305E+02   0.146E+01 -.107E+01 0.429E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.247E+01 0.191E+01 -.400E+01
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 -----------------------------------------------------------------------------------------------
   0.111E+02 -.381E+01 0.336E+01   -.256E-12 -.284E-12 -.995E-13   -.115E+02 0.379E+01 -.318E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23525      6.28483      4.44001        -0.117813     -0.204863      0.314375
      1.53742      5.25816     11.29268         0.000835      0.005149     -0.028118
      8.42909      1.31458      6.39937        -0.003959      0.022203     -0.022683
     -1.48042     10.66042      8.21503        -0.028851      0.008085      0.008880
      5.44065      6.70941      3.31400         0.000019     -0.021005     -0.000926
     -3.00210      8.00938      8.10517         0.003856     -0.002492     -0.012835
      3.85310      4.13264      3.33119         0.005335      0.010288     -0.037978
      3.19059      7.87816     11.26134         0.004490     -0.005150     -0.005872
      9.95358      3.95219      6.53006        -0.022647     -0.004006      0.017498
     -3.66160     11.85936     13.07600        -0.008040      0.003929      0.007420
     -1.52329      2.75860     12.98796         0.004964     -0.011244     -0.005943
      5.38430      9.18284     13.16858         0.013599      0.018786      0.013363
     -5.23370      9.16486      1.63903        -0.005411      0.006722     -0.006569
      1.57472      2.75992      1.50495        -0.022448     -0.029125     -0.001515
     10.62355      0.11227      1.54003        -0.001543     -0.008064     -0.020325
     -1.51002      5.27560      8.15282        -0.021859     -0.002144     -0.012934
      3.16734      7.85146      8.20429         0.017842      0.003567     -0.028380
     10.00684      3.93211      3.36833         0.004864      0.019349     -0.011783
      5.34586      1.37694      3.37695        -0.014331      0.026621      0.014455
      1.65909     10.63736     11.22009         0.011164     -0.007487      0.014181
     -3.04125      8.03916     11.25439         0.005913      0.003728      0.001508
      8.47149      6.68687      6.46879         0.003821     -0.003264      0.014213
      3.81207      4.13699      6.42947         0.010811      0.028244     -0.052502
     -1.48891      2.69297      1.63027         0.005218      0.008559      0.033574
     -1.42722     10.72919     11.34493         0.016077      0.021815     -0.000027
     -1.47847      5.30480     11.35514        -0.001257      0.008834     -0.044276
      5.37987      1.32252      6.44476        -0.023826      0.009864     -0.016948
      5.46145      9.19895      1.71272        -0.019069      0.070249     -0.063201
      5.43231      6.75678      6.48064         0.016379      0.011630      0.048760
     -3.68662     11.81192      1.58319        -0.025888      0.005001     -0.005494
      1.53229      5.17204      8.16787        -0.013085     -0.020714     -0.027232
      1.58038     10.63758      8.13929         0.001345      0.008080      0.011327
      8.39992      1.25567      3.25513        -0.001839      0.007215      0.034348
      8.46602      9.29025     13.00343        -0.003301      0.013811     -0.008394
      8.45319      6.66741      3.25998         0.026502     -0.018716      0.036523
     10.65140      0.17380     13.04348        -0.006990     -0.012765     -0.000320
      1.53958      2.80058     12.94573         0.006057     -0.018160     -0.010995
     11.77650      1.34995      1.94122         0.004812      0.016966      0.010347
     -1.89284      9.32873     11.67109        -0.013251     -0.025045      0.008106
      0.01438      5.49724     11.82843         0.018561     -0.002926     -0.002362
     -1.80922      6.94803      7.94700         0.008746      0.006532      0.008253
      1.97201      6.60276      7.90868        -0.006080      0.005433      0.014026
      6.86463      1.59269      6.82986         0.017604      0.008872      0.001763
      4.90046     10.87433     13.13320         0.003952     -0.002969      0.014798
      6.87046      9.58875      2.14024         0.018406     -0.018945      0.013009
     -4.80943     10.62889     12.65280         0.002232     -0.005922     -0.012124
      8.87052      2.64975      2.91221         0.007990      0.018142     -0.015843
      5.01686      5.33458      6.84701        -0.005359     -0.023181     -0.012778
      5.02583      3.04431      3.45926        -0.002893     -0.023709      0.049214
      2.01735      8.98381     11.26514        -0.008571      0.015475     -0.025591
      0.08167     10.38894      7.79431         0.001230      0.006115     -0.005385
      8.76360      5.01478      6.70426        -0.004235      0.005107     -0.015979
      0.13056      2.45431     12.48406        -0.020688      0.010038     -0.001158
      2.00701      1.05407      1.50292        -0.010330      0.005038     -0.022814
      6.96481      6.47203      2.77922         0.027493      0.033275     -0.017669
     11.39621      3.80241      2.33882         0.010980     -0.006098     -0.010585
     -2.29355     11.78562     12.00083         0.002149      0.001132      0.003769
     -2.08314      4.17865     12.17518         0.005065     -0.013359      0.017182
     11.19258      4.21487      7.48542         0.005487      0.017526      0.014003
      4.42375      7.77234      6.98493        -0.008902     -0.016505     -0.005217
      4.86740      0.27210      7.45679         0.002119     -0.010793      0.020573
      4.32641      8.17101     12.33421        -0.007295      0.000788     -0.003451
      4.92171      8.12173      2.69705        -0.025408     -0.010144      0.022546
      4.26303      0.43663      2.43456         0.007897      0.026588      0.009040
     -4.22530      7.74487      7.12990         0.001457     -0.005465     -0.003048
      2.10783      3.90923     12.01453         0.003719      0.009429     -0.006301
      2.68808      3.70795      2.34645         0.042445      0.006213      0.002047
      2.70057     11.64450     12.15279         0.010887     -0.007236      0.005189
      9.04733      7.80988      2.45580         0.013245     -0.000355     -0.010001
      2.07537     11.68771      7.11544        -0.017489     -0.005202      0.000544
      2.52283      4.16664      7.59693         0.002079      0.023442     -0.021359
     -4.42413      8.17294     12.29707         0.007338      0.001300      0.001545
      9.27652      0.18660      2.63986         0.010780     -0.017155     -0.016897
     -0.05355      2.83852      2.11303        -0.006866     -0.003064     -0.006874
      0.01526     10.94914     11.73368        -0.000318     -0.005744     -0.000560
     -2.19567      6.58526     11.69230         0.002771      0.000603     -0.003552
      0.14792      4.91159      7.64270         0.034968      0.004448      0.000073
      2.34578      9.37914      7.89392         0.006974     -0.009603      0.002330
      4.58445      2.57518      6.65591        -0.007208     -0.023169     -0.042732
      7.02118      9.13655     12.56369        -0.004846      0.001277     -0.005246
      4.52088     10.36726      1.86433         0.040840     -0.052649     -0.011127
      2.45955      1.61973     12.75913         0.011463     -0.002364      0.011190
      9.18305      5.39523      2.91313        -0.020282      0.032112      0.008847
      6.81625      7.06138      6.98526        -0.027632      0.001327     -0.021390
      6.96556      1.03690      2.83045        -0.004206      0.017617     -0.011658
     -2.38129      9.49994      7.68592         0.000143      0.008060     -0.003209
      2.47284      6.45549     11.68912         0.004397      0.003947     -0.013005
      4.54025      5.52179      2.78202         0.017996     -0.021119     -0.024270
     11.28555      1.46945     12.55184         0.013832      0.019167     -0.004424
     -4.23902     10.49494      2.11500         0.002685      0.005036      0.008414
      9.33462      2.46091      6.95397        -0.003712      0.015421      0.009041
     -1.56894      2.94858      0.12829         0.004227     -0.009452     -0.011145
     -1.54998     10.97443      9.79944         0.000185     -0.008682     -0.007250
     -1.46441      4.95116      9.89604         0.004954      0.001897      0.046867
      3.78546      7.71517      9.77751         0.013217     -0.006688     -0.009010
      5.29961      0.75497      5.05018         0.017223     -0.030684     -0.025969
      5.44145      8.62066      0.31273         0.015188     -0.000695      0.035292
     -3.13568     11.61271      0.16494         0.003369     -0.018364     -0.015331
     10.40653      3.80488      4.99908        -0.000492     -0.015651     -0.011040
      5.45521      6.87538      4.92002        -0.002436     -0.011924     -0.063373
     -3.47721      8.15295      9.63028         0.005910      0.012575      0.015458
      1.52551      4.91345      9.71162         0.007073     -0.010551      0.018410
      3.25640      4.45994      4.82111        -0.019687      0.028239      0.024108
     10.08178      0.37086     14.45649        -0.002607      0.019660      0.020551
      8.58908      9.06874     14.50828         0.000126      0.018119      0.014269
      8.48082      1.04627      4.80650        -0.014825      0.022599     -0.005429
      1.70171     11.20991      9.53062        -0.008439      0.004649     -0.027662
      1.55347      3.32815     14.36470        -0.009424      0.024870      0.015763
      8.43152      6.99701      4.72513         0.002332      0.013846     -0.058924
 -----------------------------------------------------------------------------------
    total drift:                               -0.373002     -0.014803      0.185244


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.87962794 eV

  energy  without entropy=    -1008.87962794  energy(sigma->0) =    -1008.87962794
 
 d Force = 0.4341341E-03[ 0.610E-03, 0.258E-03]  d Energy = 0.4345722E-03-0.438E-06
 d Force =-0.4458791E+00[-0.446E+00,-0.446E+00]  d Ewald  =-0.4734143E+00 0.275E-01


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


    POTLOK:  cpu time      2.3215: real time      2.3305


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


 stress matrix after NEB project (eV)
     -0.17453      0.08419     -0.05961
      0.08159     -0.15284     -0.15529
     -0.05975     -0.15653     -0.12093
  FORCES: max atom, RMS     0.393294    0.048226
  FORCE total and by dimension    0.503498    0.314375
  Stress total and by dimension    0.371385    0.174525


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


    WAVPRE:  cpu time      0.0199: real time      0.0201
    FEWALD:  cpu time      0.0030: real time      0.0030
    GENKIN:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      45406.49 KBytes
  max/ min on nodes  :       1596.70       1004.84

    ORTHCH:  cpu time      0.1849: real time      0.1854
    POTLOK:  cpu time      2.4206: real time      2.4267
    EDDIAG:  cpu time      0.5127: real time      0.5141
     LOOP+:  cpu time     63.2863: real time     63.4598


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      3.1613: real time      3.1703
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1689: real time      3.1779

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.3066642E-03  (-0.2218059E-01)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3424213 magnetization       0.0295563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.34279727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30719866
  PAW double counting   =     84545.35812101   -91979.41947328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12927112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87993219 eV

  energy without entropy =    -1008.87993219  energy(sigma->0) =    -1008.87993219


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




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


    TRIAL :  cpu time      3.4250: real time      3.4345
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4258: real time      3.4359

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.4372901E-03  (-0.4372894E-03)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3424213 magnetization       0.0295563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.34279727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30719866
  PAW double counting   =     84545.35812101   -91979.41947328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12970842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88036948 eV

  energy without entropy =    -1008.88036948  energy(sigma->0) =    -1008.88036948


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




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


    TRIAL :  cpu time      2.7573: real time      2.7649
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7586: real time      2.7663

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.2851451E-04  (-0.2851530E-04)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3424213 magnetization       0.0295563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.34279727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30719866
  PAW double counting   =     84545.35812101   -91979.41947328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12973693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88039800 eV

  energy without entropy =    -1008.88039800  energy(sigma->0) =    -1008.88039800


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




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


    TRIAL :  cpu time      1.9784: real time      1.9838
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9794: real time      1.9851

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.2848421E-05  (-0.2846741E-05)
 number of electron     770.9999856 magnetization       1.0000000
 augmentation part      164.3424213 magnetization       0.0295563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.34279727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30719866
  PAW double counting   =     84545.35812101   -91979.41947328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12973978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88040085 eV

  energy without entropy =    -1008.88040085  energy(sigma->0) =    -1008.88040085


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8724: real time      1.8776
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1653: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      2.0391: real time      2.0450

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3772730E-06  (-0.3788397E-06)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3426364 magnetization       0.0301340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.34279727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30719866
  PAW double counting   =     84545.35812101   -91979.41947328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12974016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88040122 eV

  energy without entropy =    -1008.88040122  energy(sigma->0) =    -1008.88040122


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4666
    SETDIJ:  cpu time      1.7804: real time      1.7848
    TRIAL :  cpu time      1.8743: real time      1.8836
    CORREC:  cpu time      3.1802: real time      3.1885
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4532: real time      7.4775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4726338E-04  (-0.1510616E-04)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3435240 magnetization       0.0301730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65542.36251376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37901093
  PAW double counting   =     84541.23475835   -91975.18637654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.29161729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88044849 eV

  energy without entropy =    -1008.88044849  energy(sigma->0) =    -1008.88044849


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4706
    SETDIJ:  cpu time      1.9381: real time      1.9428
    TRIAL :  cpu time      1.9205: real time      1.9257
    CORREC:  cpu time      3.3077: real time      3.3165
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.7892: real time      7.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050383E-04  (-0.1187306E-04)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3430980 magnetization       0.0302857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65542.51640328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38417136
  PAW double counting   =     84541.50813277   -91975.55101453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.05163512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88045899 eV

  energy without entropy =    -1008.88045899  energy(sigma->0) =    -1008.88045899


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




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


    POTLOK:  cpu time      0.4684: real time      0.4696
    SETDIJ:  cpu time      1.8660: real time      1.8705
    TRIAL :  cpu time      2.0902: real time      2.0961
    CORREC:  cpu time      3.3387: real time      3.3476
    CHARGE:  cpu time      0.1885: real time      0.1891
    --------------------------------------------
      LOOP:  cpu time      7.9529: real time      7.9742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304121E-04  (-0.9581928E-05)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3420813 magnetization       0.0302409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65542.32516019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36949160
  PAW double counting   =     84542.12889805   -91976.18682513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.21316617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88047203 eV

  energy without entropy =    -1008.88047203  energy(sigma->0) =    -1008.88047203


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5151: real time      0.5163
    SETDIJ:  cpu time      1.8734: real time      1.8780
    TRIAL :  cpu time      1.9871: real time      1.9928
    CORREC:  cpu time      3.2311: real time      3.2396
    CHARGE:  cpu time      0.1543: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.7621: real time      7.7831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059890E-04  (-0.7263224E-05)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3416796 magnetization       0.0301423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65542.08503142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35495298
  PAW double counting   =     84542.46047547   -91976.47246467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.48470481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88048263 eV

  energy without entropy =    -1008.88048263  energy(sigma->0) =    -1008.88048263


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4707
    SETDIJ:  cpu time      1.8468: real time      1.8514
    TRIAL :  cpu time      1.9414: real time      1.9472
    CORREC:  cpu time      3.2576: real time      3.2661
    EDDIAG:  cpu time      0.5206: real time      0.5218
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.1869: real time      8.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4930960E-05  (-0.2727876E-05)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3415974 magnetization       0.0301203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.78512430
  Ewald energy   TEWEN  =     -3922.71567609
  -Hartree energ DENC   =    -65541.98877855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34587815
  PAW double counting   =     84542.98631190   -91977.02434083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.54584805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88048756 eV

  energy without entropy =    -1008.88048756  energy(sigma->0) =    -1008.88048756


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


  average scaling for gradient   0.6979


 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 -85.9560       2 -53.8177       3 -54.2134       4 -54.2021       5 -53.9035
       6 -51.6798       7 -52.4074       8 -51.9443       9 -51.7023      10-105.9962
      11-105.8661      12-105.4253      13-105.8653      14-105.5249      15-105.9826
      16-104.7507      17-105.6383      18-105.3283      19-105.8045      20-105.6742
      21-105.3440      22-104.7449      23-105.9988      24 -84.8864      25 -85.4971
      26 -85.2003      27 -86.1278      28 -85.4083      29 -85.2287      30 -85.0535
      31 -85.2405      32 -86.0399      33 -85.5214      34 -84.8721      35 -85.1742
      36 -85.0180      37 -85.4074      38-125.2754      39-125.4960      40-126.2270
      41-123.5068      42-125.3913      43-126.8720      44-125.2474      45-125.5478
      46-125.2744      47-125.5134      48-125.4144      49-124.2966      50-123.9516
      51-126.8208      52-123.5261      53-125.5462      54-125.2727      55-126.1827
      56-125.0306      57-125.5660      58-125.3588      59-123.4558      60-125.2999
      61-126.7840      62-123.8162      63-126.2759      64-125.4273      65-123.4286
      66-126.2301      67-124.1548      68-125.3281      69-125.3285      70-126.7442
      71-125.4228      72-125.0321      73-125.5787      74-125.0793      75-125.5146
      76-125.3309      77-125.0452      78-125.8981      79-126.0744      80-125.0345
      81-125.6260      82-125.6368      83-125.3018      84-125.0225      85-125.5770
      86-125.0808      87-125.0272      88-125.2370      89-125.2666      90-125.2874
      91-125.0949      92-125.2832      93-126.6007      94-125.1555      95-123.8083
      96-125.9490      97-125.4217      98-125.3454      99-123.6930     100-126.3223
     101-123.6615     102-126.2813     103-124.7871     104-125.3097     105-125.2742
     106-126.6274     107-125.9006     108-125.4465     109-125.1430
 
 
 
 E-fermi :   1.3640     XC(G=0):  -6.5211     alpha+bet : -5.9334

 Fermi energy:         1.3640156702

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1614      1.00000
      2    -140.1489      1.00000
      3    -139.8528      1.00000
      4    -139.7640      1.00000
      5    -138.3428      1.00000
      6    -137.8825      1.00000
      7    -137.6364      1.00000
      8    -137.6131      1.00000
      9    -113.3145      1.00000
     10    -106.8236      1.00000
     11    -106.8199      1.00000
     12    -106.8066      1.00000
     13    -106.6899      1.00000
     14    -106.6884      1.00000
     15    -106.6278      1.00000
     16    -106.4957      1.00000
     17    -106.4611      1.00000
     18    -106.3483      1.00000
     19    -106.2485      1.00000
     20    -106.1676      1.00000
     21    -106.1511      1.00000
     22    -105.5744      1.00000
     23    -105.5687      1.00000
     24     -94.4113      1.00000
     25     -94.3987      1.00000
     26     -94.3943      1.00000
     27     -94.3835      1.00000
     28     -94.3300      1.00000
     29     -94.3178      1.00000
     30     -94.0946      1.00000
     31     -94.0829      1.00000
     32     -94.0356      1.00000
     33     -94.0053      1.00000
     34     -93.9953      1.00000
     35     -93.9441      1.00000
     36     -92.5824      1.00000
     37     -92.5574      1.00000
     38     -92.5374      1.00000
     39     -92.1287      1.00000
     40     -92.0887      1.00000
     41     -92.0725      1.00000
     42     -91.8945      1.00000
     43     -91.8717      1.00000
     44     -91.8339      1.00000
     45     -91.8241      1.00000
     46     -91.8108      1.00000
     47     -91.8014      1.00000
     48     -69.2641      1.00000
     49     -69.2221      1.00000
     50     -69.1916      1.00000
     51     -66.5742      1.00000
     52     -66.5595      1.00000
     53     -66.5536      1.00000
     54     -66.5475      1.00000
     55     -66.5449      1.00000
     56     -66.5402      1.00000
     57     -66.5349      1.00000
     58     -66.5292      1.00000
     59     -66.5272      1.00000
     60     -66.4319      1.00000
     61     -66.4306      1.00000
     62     -66.4223      1.00000
     63     -66.4199      1.00000
     64     -66.4024      1.00000
     65     -66.4021      1.00000
     66     -66.3818      1.00000
     67     -66.3594      1.00000
     68     -66.3281      1.00000
     69     -66.2528      1.00000
     70     -66.2279      1.00000
     71     -66.2162      1.00000
     72     -66.2010      1.00000
     73     -66.1947      1.00000
     74     -66.1534      1.00000
     75     -66.1015      1.00000
     76     -66.0854      1.00000
     77     -66.0444      1.00000
     78     -66.0039      1.00000
     79     -65.9879      1.00000
     80     -65.9415      1.00000
     81     -65.9233      1.00000
     82     -65.9069      1.00000
     83     -65.9006      1.00000
     84     -65.8856      1.00000
     85     -65.8645      1.00000
     86     -65.8475      1.00000
     87     -65.3447      1.00000
     88     -65.3382      1.00000
     89     -65.3064      1.00000
     90     -65.3006      1.00000
     91     -65.2563      1.00000
     92     -65.2517      1.00000
     93     -25.6636      1.00000
     94     -25.3484      1.00000
     95     -24.9455      1.00000
     96     -24.9369      1.00000
     97     -24.9213      1.00000
     98     -24.8630      1.00000
     99     -24.6486      1.00000
    100     -24.6209      1.00000
    101     -24.5188      1.00000
    102     -24.4809      1.00000
    103     -24.3424      1.00000
    104     -24.2893      1.00000
    105     -24.1680      1.00000
    106     -24.1489      1.00000
    107     -23.9028      1.00000
    108     -23.3378      1.00000
    109     -23.2970      1.00000
    110     -23.1408      1.00000
    111     -23.1144      1.00000
    112     -22.9476      1.00000
    113     -22.8688      1.00000
    114     -22.8319      1.00000
    115     -22.7023      1.00000
    116     -22.6162      1.00000
    117     -22.5678      1.00000
    118     -22.5433      1.00000
    119     -22.4757      1.00000
    120     -22.4439      1.00000
    121     -22.3594      1.00000
    122     -22.3128      1.00000
    123     -22.2561      1.00000
    124     -22.2344      1.00000
    125     -22.2253      1.00000
    126     -22.2173      1.00000
    127     -22.1882      1.00000
    128     -22.1445      1.00000
    129     -22.1238      1.00000
    130     -22.0553      1.00000
    131     -22.0122      1.00000
    132     -21.9807      1.00000
    133     -21.9695      1.00000
    134     -21.9650      1.00000
    135     -21.9568      1.00000
    136     -21.9403      1.00000
    137     -21.9270      1.00000
    138     -21.9038      1.00000
    139     -21.8902      1.00000
    140     -21.8811      1.00000
    141     -21.8641      1.00000
    142     -21.8463      1.00000
    143     -21.8295      1.00000
    144     -21.7879      1.00000
    145     -21.7833      1.00000
    146     -21.7469      1.00000
    147     -21.7264      1.00000
    148     -21.7219      1.00000
    149     -21.7010      1.00000
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    520       9.4970      0.00000
 Fermi energy:         1.3640156702

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1614      1.00000
      2    -140.1489      1.00000
      3    -139.8526      1.00000
      4    -139.7640      1.00000
      5    -138.3426      1.00000
      6    -137.8825      1.00000
      7    -137.6365      1.00000
      8    -137.6132      1.00000
      9    -113.2200      1.00000
     10    -106.8231      1.00000
     11    -106.8199      1.00000
     12    -106.8066      1.00000
     13    -106.6899      1.00000
     14    -106.6884      1.00000
     15    -106.6277      1.00000
     16    -106.4957      1.00000
     17    -106.4611      1.00000
     18    -106.3483      1.00000
     19    -106.2485      1.00000
     20    -106.1676      1.00000
     21    -106.1511      1.00000
     22    -105.5744      1.00000
     23    -105.5687      1.00000
     24     -94.4113      1.00000
     25     -94.3987      1.00000
     26     -94.3943      1.00000
     27     -94.3835      1.00000
     28     -94.3300      1.00000
     29     -94.3178      1.00000
     30     -94.0946      1.00000
     31     -94.0830      1.00000
     32     -94.0357      1.00000
     33     -94.0053      1.00000
     34     -93.9952      1.00000
     35     -93.9441      1.00000
     36     -92.5822      1.00000
     37     -92.5578      1.00000
     38     -92.5375      1.00000
     39     -92.1287      1.00000
     40     -92.0887      1.00000
     41     -92.0725      1.00000
     42     -91.8945      1.00000
     43     -91.8717      1.00000
     44     -91.8339      1.00000
     45     -91.8241      1.00000
     46     -91.8108      1.00000
     47     -91.8014      1.00000
     48     -69.1539      1.00000
     49     -69.1142      1.00000
     50     -69.0876      1.00000
     51     -66.5735      1.00000
     52     -66.5595      1.00000
     53     -66.5530      1.00000
     54     -66.5475      1.00000
     55     -66.5449      1.00000
     56     -66.5402      1.00000
     57     -66.5349      1.00000
     58     -66.5284      1.00000
     59     -66.5272      1.00000
     60     -66.4319      1.00000
     61     -66.4306      1.00000
     62     -66.4223      1.00000
     63     -66.4198      1.00000
     64     -66.4024      1.00000
     65     -66.4021      1.00000
     66     -66.3817      1.00000
     67     -66.3593      1.00000
     68     -66.3280      1.00000
     69     -66.2528      1.00000
     70     -66.2279      1.00000
     71     -66.2162      1.00000
     72     -66.2010      1.00000
     73     -66.1947      1.00000
     74     -66.1534      1.00000
     75     -66.1014      1.00000
     76     -66.0854      1.00000
     77     -66.0443      1.00000
     78     -66.0038      1.00000
     79     -65.9879      1.00000
     80     -65.9415      1.00000
     81     -65.9233      1.00000
     82     -65.9069      1.00000
     83     -65.9006      1.00000
     84     -65.8856      1.00000
     85     -65.8645      1.00000
     86     -65.8475      1.00000
     87     -65.3447      1.00000
     88     -65.3382      1.00000
     89     -65.3064      1.00000
     90     -65.3006      1.00000
     91     -65.2563      1.00000
     92     -65.2517      1.00000
     93     -25.6633      1.00000
     94     -25.3481      1.00000
     95     -24.9449      1.00000
     96     -24.9364      1.00000
     97     -24.9204      1.00000
     98     -24.8629      1.00000
     99     -24.6472      1.00000
    100     -24.6193      1.00000
    101     -24.5180      1.00000
    102     -24.4792      1.00000
    103     -24.3423      1.00000
    104     -24.2893      1.00000
    105     -24.1679      1.00000
    106     -24.1489      1.00000
    107     -23.9027      1.00000
    108     -23.3372      1.00000
    109     -23.2969      1.00000
    110     -23.1377      1.00000
    111     -23.1138      1.00000
    112     -22.9468      1.00000
    113     -22.8687      1.00000
    114     -22.8317      1.00000
    115     -22.7012      1.00000
    116     -22.6152      1.00000
    117     -22.5646      1.00000
    118     -22.5425      1.00000
    119     -22.4745      1.00000
    120     -22.4415      1.00000
    121     -22.3590      1.00000
    122     -22.3127      1.00000
    123     -22.2486      1.00000
    124     -22.2339      1.00000
    125     -22.2219      1.00000
    126     -22.2109      1.00000
    127     -22.1881      1.00000
    128     -22.1443      1.00000
    129     -22.1234      1.00000
    130     -22.0510      1.00000
    131     -22.0118      1.00000
    132     -21.9804      1.00000
    133     -21.9691      1.00000
    134     -21.9650      1.00000
    135     -21.9566      1.00000
    136     -21.9402      1.00000
    137     -21.9265      1.00000
    138     -21.9034      1.00000
    139     -21.8900      1.00000
    140     -21.8775      1.00000
    141     -21.8637      1.00000
    142     -21.8461      1.00000
    143     -21.8293      1.00000
    144     -21.7876      1.00000
    145     -21.7824      1.00000
    146     -21.7457      1.00000
    147     -21.7261      1.00000
    148     -21.7219      1.00000
    149     -21.7008      1.00000
    150     -21.6715      1.00000
    151     -21.6490      1.00000
    152     -21.6281      1.00000
    153     -21.1899      1.00000
    154     -20.7286      1.00000
    155     -20.6023      1.00000
    156     -20.5450      1.00000
    157     -20.4395      1.00000
    158     -20.3612      1.00000
    159     -20.0245      1.00000
    160     -19.9904      1.00000
    161     -19.8068      1.00000
    162     -19.7413      1.00000
    163     -19.7054      1.00000
    164     -19.5361      1.00000
    165     -14.0844      1.00000
    166     -13.2909      1.00000
    167     -13.2486      1.00000
    168     -13.1700      1.00000
    169     -13.0000      1.00000
    170     -12.5828      1.00000
    171     -12.1816      1.00000
    172     -12.1136      1.00000
    173     -12.0656      1.00000
    174     -12.0415      1.00000
    175     -11.7761      1.00000
    176     -11.7712      1.00000
    177     -11.7477      1.00000
    178     -11.4903      1.00000
    179     -11.3683      1.00000
    180     -10.8042      1.00000
    181     -10.7657      1.00000
    182     -10.7304      1.00000
    183     -10.6666      1.00000
    184     -10.4450      1.00000
    185     -10.2891      1.00000
    186     -10.2373      1.00000
    187     -10.1604      1.00000
    188     -10.1190      1.00000
    189     -10.0151      1.00000
    190      -9.9781      1.00000
    191      -9.9072      1.00000
    192      -9.8594      1.00000
    193      -9.7509      1.00000
    194      -9.7260      1.00000
    195      -9.6861      1.00000
    196      -9.5373      1.00000
    197      -9.4890      1.00000
    198      -9.4821      1.00000
    199      -9.3639      1.00000
    200      -9.3195      1.00000
    201      -9.2676      1.00000
    202      -9.2334      1.00000
    203      -9.1328      1.00000
    204      -9.1188      1.00000
    205      -9.0447      1.00000
    206      -9.0002      1.00000
    207      -8.9545      1.00000
    208      -8.8856      1.00000
    209      -8.8772      1.00000
    210      -8.8421      1.00000
    211      -8.8128      1.00000
    212      -8.7999      1.00000
    213      -8.7610      1.00000
    214      -8.7428      1.00000
    215      -8.6953      1.00000
    216      -8.6181      1.00000
    217      -8.5568      1.00000
    218      -8.4989      1.00000
    219      -8.4695      1.00000
    220      -8.4204      1.00000
    221      -8.4090      1.00000
    222      -8.3625      1.00000
    223      -8.2520      1.00000
    224      -8.2028      1.00000
    225      -7.9384      1.00000
    226      -7.8612      1.00000
    227      -7.6154      1.00000
    228      -7.5957      1.00000
    229      -7.4146      1.00000
    230      -7.3710      1.00000
    231      -7.3354      1.00000
    232      -7.3044      1.00000
    233      -7.1654      1.00000
    234      -7.1228      1.00000
    235      -7.0890      1.00000
    236      -7.0280      1.00000
    237      -6.9726      1.00000
    238      -6.9667      1.00000
    239      -6.8276      1.00000
    240      -6.7968      1.00000
    241      -6.7116      1.00000
    242      -6.6948      1.00000
    243      -6.6542      1.00000
    244      -6.6003      1.00000
    245      -6.5852      1.00000
    246      -6.5461      1.00000
    247      -6.5439      1.00000
    248      -6.5126      1.00000
    249      -6.5073      1.00000
    250      -6.4769      1.00000
    251      -6.4656      1.00000
    252      -6.4520      1.00000
    253      -6.4080      1.00000
    254      -6.3832      1.00000
    255      -6.3694      1.00000
    256      -6.3537      1.00000
    257      -6.3342      1.00000
    258      -6.3018      1.00000
    259      -6.2814      1.00000
    260      -6.2442      1.00000
    261      -6.2124      1.00000
    262      -6.1462      1.00000
    263      -6.1284      1.00000
    264      -6.0892      1.00000
    265      -6.0656      1.00000
    266      -5.9568      1.00000
    267      -5.9260      1.00000
    268      -5.8643      1.00000
    269      -5.8518      1.00000
    270      -5.8285      1.00000
    271      -5.8169      1.00000
    272      -5.8057      1.00000
    273      -5.7941      1.00000
    274      -5.7739      1.00000
    275      -5.7296      1.00000
    276      -5.6908      1.00000
    277      -5.6768      1.00000
    278      -5.5430      1.00000
    279      -5.4994      1.00000
    280      -5.4802      1.00000
    281      -5.4578      1.00000
    282      -5.4400      1.00000
    283      -5.4170      1.00000
    284      -5.3795      1.00000
    285      -5.3461      1.00000
    286      -5.3370      1.00000
    287      -5.3230      1.00000
    288      -5.3068      1.00000
    289      -5.2938      1.00000
    290      -5.2599      1.00000
    291      -5.2529      1.00000
    292      -5.2276      1.00000
    293      -5.2010      1.00000
    294      -5.1786      1.00000
    295      -5.1428      1.00000
    296      -5.1350      1.00000
    297      -5.1179      1.00000
    298      -5.0959      1.00000
    299      -5.0925      1.00000
    300      -5.0820      1.00000
    301      -5.0699      1.00000
    302      -5.0386      1.00000
    303      -5.0191      1.00000
    304      -5.0112      1.00000
    305      -5.0015      1.00000
    306      -4.9721      1.00000
    307      -4.9341      1.00000
    308      -4.9254      1.00000
    309      -4.8862      1.00000
    310      -4.8408      1.00000
    311      -4.8201      1.00000
    312      -4.7738      1.00000
    313      -4.7562      1.00000
    314      -4.6880      1.00000
    315      -4.6620      1.00000
    316      -4.6400      1.00000
    317      -4.6024      1.00000
    318      -4.5668      1.00000
    319      -4.5119      1.00000
    320      -4.4965      1.00000
    321      -4.4603      1.00000
    322      -4.4309      1.00000
    323      -4.3734      1.00000
    324      -4.3347      1.00000
    325      -4.3314      1.00000
    326      -4.2796      1.00000
    327      -4.2614      1.00000
    328      -4.2575      1.00000
    329      -4.2098      1.00000
    330      -4.1860      1.00000
    331      -4.1641      1.00000
    332      -4.1394      1.00000
    333      -4.1141      1.00000
    334      -4.0777      1.00000
    335      -4.0610      1.00000
    336      -4.0255      1.00000
    337      -4.0144      1.00000
    338      -4.0043      1.00000
    339      -3.9824      1.00000
    340      -3.9688      1.00000
    341      -3.9495      1.00000
    342      -3.9065      1.00000
    343      -3.8975      1.00000
    344      -3.8830      1.00000
    345      -3.8578      1.00000
    346      -3.8400      1.00000
    347      -3.8202      1.00000
    348      -3.8135      1.00000
    349      -3.7857      1.00000
    350      -3.7825      1.00000
    351      -3.7529      1.00000
    352      -3.7160      1.00000
    353      -3.6860      1.00000
    354      -3.6340      1.00000
    355      -3.6033      1.00000
    356      -3.5952      1.00000
    357      -3.5564      1.00000
    358      -3.5205      1.00000
    359      -3.4897      1.00000
    360      -3.4736      1.00000
    361      -3.4335      1.00000
    362      -3.3969      1.00000
    363      -3.3743      1.00000
    364      -3.3626      1.00000
    365      -3.3472      1.00000
    366      -3.3164      1.00000
    367      -3.2890      1.00000
    368      -3.2339      1.00000
    369      -3.2029      1.00000
    370      -3.1535      1.00000
    371      -3.0214      1.00000
    372      -2.9045      1.00000
    373      -2.8539      1.00000
    374      -2.7728      1.00000
    375      -2.6519      1.00000
    376      -2.5997      1.00000
    377      -2.5965      1.00000
    378      -2.5154      1.00000
    379      -2.1944      1.00000
    380      -2.1225      1.00000
    381       0.2640      1.00000
    382       0.2904      1.00000
    383       0.3112      1.00000
    384       0.3457      1.00000
    385       0.5476      1.00000
    386       2.5214      0.00000
    387       3.4453      0.00000
    388       4.0783      0.00000
    389       4.1721      0.00000
    390       4.5628      0.00000
    391       4.6815      0.00000
    392       4.7447      0.00000
    393       4.7911      0.00000
    394       4.9080      0.00000
    395       5.0912      0.00000
    396       5.2170      0.00000
    397       5.2830      0.00000
    398       5.3334      0.00000
    399       5.3716      0.00000
    400       5.3906      0.00000
    401       5.5172      0.00000
    402       5.5235      0.00000
    403       5.6039      0.00000
    404       5.6145      0.00000
    405       5.6777      0.00000
    406       5.7620      0.00000
    407       5.9620      0.00000
    408       6.0623      0.00000
    409       6.1164      0.00000
    410       6.1349      0.00000
    411       6.1714      0.00000
    412       6.2821      0.00000
    413       6.2883      0.00000
    414       6.3611      0.00000
    415       6.3818      0.00000
    416       6.4476      0.00000
    417       6.4776      0.00000
    418       6.5044      0.00000
    419       6.5636      0.00000
    420       6.5797      0.00000
    421       6.5894      0.00000
    422       6.6366      0.00000
    423       6.7036      0.00000
    424       6.7332      0.00000
    425       6.7613      0.00000
    426       6.8055      0.00000
    427       6.8181      0.00000
    428       6.8387      0.00000
    429       6.8674      0.00000
    430       6.8737      0.00000
    431       6.9302      0.00000
    432       6.9376      0.00000
    433       6.9496      0.00000
    434       6.9865      0.00000
    435       7.0136      0.00000
    436       7.0380      0.00000
    437       7.0484      0.00000
    438       7.0979      0.00000
    439       7.1080      0.00000
    440       7.1207      0.00000
    441       7.1475      0.00000
    442       7.1978      0.00000
    443       7.2138      0.00000
    444       7.2431      0.00000
    445       7.2877      0.00000
    446       7.3087      0.00000
    447       7.3296      0.00000
    448       7.3675      0.00000
    449       7.3816      0.00000
    450       7.4217      0.00000
    451       7.4421      0.00000
    452       7.4787      0.00000
    453       7.5039      0.00000
    454       7.5327      0.00000
    455       7.5394      0.00000
    456       7.5803      0.00000
    457       7.6066      0.00000
    458       7.6485      0.00000
    459       7.6913      0.00000
    460       7.7044      0.00000
    461       7.7204      0.00000
    462       7.7442      0.00000
    463       7.7630      0.00000
    464       7.7964      0.00000
    465       7.8318      0.00000
    466       7.8545      0.00000
    467       7.8626      0.00000
    468       7.8847      0.00000
    469       7.9126      0.00000
    470       7.9512      0.00000
    471       7.9579      0.00000
    472       8.0075      0.00000
    473       8.0506      0.00000
    474       8.0586      0.00000
    475       8.0861      0.00000
    476       8.1080      0.00000
    477       8.1258      0.00000
    478       8.1609      0.00000
    479       8.1787      0.00000
    480       8.2336      0.00000
    481       8.2519      0.00000
    482       8.2692      0.00000
    483       8.3010      0.00000
    484       8.3284      0.00000
    485       8.3756      0.00000
    486       8.3852      0.00000
    487       8.4151      0.00000
    488       8.4724      0.00000
    489       8.4899      0.00000
    490       8.5313      0.00000
    491       8.5663      0.00000
    492       8.6333      0.00000
    493       8.6469      0.00000
    494       8.6861      0.00000
    495       8.6912      0.00000
    496       8.7469      0.00000
    497       8.7702      0.00000
    498       8.7849      0.00000
    499       8.8085      0.00000
    500       8.8546      0.00000
    501       8.8689      0.00000
    502       8.9000      0.00000
    503       8.9401      0.00000
    504       8.9483      0.00000
    505       8.9717      0.00000
    506       8.9967      0.00000
    507       9.0352      0.00000
    508       9.0475      0.00000
    509       9.1075      0.00000
    510       9.1520      0.00000
    511       9.1627      0.00000
    512       9.2117      0.00000
    513       9.2293      0.00000
    514       9.2830      0.00000
    515       9.3275      0.00000
    516       9.3395      0.00000
    517       9.3650      0.00000
    518       9.3827      0.00000
    519       9.4108      0.00000
    520       9.5216      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.976  15.925 -16.228   0.016   0.009  -0.024   0.015   0.008
 15.925   3.732  -6.565  -0.009  -0.001   0.007  -0.010  -0.000
-16.228  -6.565  15.479   0.013  -0.001  -0.009   0.004  -0.000
  0.016  -0.009   0.013 -72.775  -0.018  -0.012 -63.457  -0.015
  0.009  -0.001  -0.001  -0.018 -72.820   0.002  -0.015 -63.496
 -0.024   0.007  -0.009  -0.012   0.002 -72.799  -0.010   0.002
  0.015  -0.010   0.004 -63.457  -0.015  -0.010 -55.386  -0.013
  0.008  -0.000  -0.000  -0.015 -63.496   0.002  -0.013 -55.420
 -0.021   0.006  -0.006  -0.010   0.002 -63.478  -0.009   0.002
  0.043   0.015  -0.056   8.859  -0.006  -0.006   5.241  -0.003
  0.001  -0.002   0.007  -0.006   8.844  -0.001  -0.003   5.238
 -0.024  -0.004   0.011  -0.006  -0.001   8.854   0.000  -0.002
 -0.016   0.001  -0.038  -0.021  -0.002   0.020  -0.015  -0.002
 -0.020   0.002  -0.015   0.009   0.022  -0.002   0.010   0.019
 -0.022   0.002  -0.024  -0.011   0.007   0.012  -0.007   0.005
  0.003   0.001   0.005  -0.002  -0.021   0.008  -0.002  -0.019
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.021  -0.016  -0.001
 -0.006  -0.010   0.062   0.030  -0.003  -0.025   0.024  -0.002
  0.010  -0.005   0.024   0.000  -0.017  -0.003  -0.001  -0.018
  0.007  -0.007   0.039   0.020  -0.009  -0.014   0.017  -0.006
  0.002   0.001  -0.012  -0.003   0.016  -0.005  -0.002   0.015
 -0.001  -0.006   0.038   0.026  -0.003   0.010   0.024  -0.002
  0.016   0.027  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.002   0.011  -0.008  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.001   0.007  -0.009
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.001  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.001   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008   0.000  -0.003   0.020   0.009  -0.000   0.018
  0.006   0.005  -0.001   0.005   0.017  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.010
  0.008   0.010   0.001   0.023  -0.009  -0.008   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.940  15.894 -16.232  -0.001   0.012  -0.014  -0.002   0.011
 15.894   3.755  -6.494   0.001  -0.003   0.000   0.001  -0.002
-16.232  -6.494  15.890  -0.033   0.007   0.015  -0.020   0.004
 -0.001   0.001  -0.033 -72.726  -0.007   0.012 -63.412  -0.009
  0.012  -0.003   0.007  -0.007 -72.732   0.002  -0.009 -63.431
 -0.014   0.000   0.015   0.012   0.002 -72.722   0.002   0.004
 -0.002   0.001  -0.020 -63.412  -0.009   0.002 -55.341  -0.010
  0.011  -0.002   0.004  -0.009 -63.431   0.004  -0.010 -55.367
 -0.011  -0.001   0.007   0.002   0.004 -63.418  -0.004   0.004
 -0.012  -0.004   0.039   8.774   0.029   0.085   5.160   0.033
  0.011   0.002  -0.005   0.029   8.911  -0.015   0.033   5.312
  0.006   0.006  -0.033   0.085  -0.015   8.879   0.093  -0.017
  0.007  -0.044   0.051  -0.006  -0.005   0.013  -0.006  -0.004
 -0.009  -0.016   0.019   0.015   0.023  -0.005   0.014   0.023
 -0.008  -0.026   0.030  -0.001   0.004   0.006  -0.001   0.003
  0.004   0.008  -0.009  -0.005  -0.021   0.009  -0.004  -0.020
 -0.001  -0.027   0.032  -0.011  -0.003  -0.025  -0.012  -0.003
 -0.072   0.022   0.096   0.002   0.002  -0.007   0.002   0.001
 -0.018   0.007   0.035  -0.010  -0.010   0.002  -0.009  -0.008
 -0.034   0.012   0.059   0.000  -0.007  -0.003   0.000  -0.006
  0.010  -0.004  -0.019   0.002   0.011  -0.008   0.001   0.008
 -0.040   0.014   0.059   0.004   0.001   0.014   0.003   0.001
  0.130   0.056  -0.025   0.021  -0.000  -0.024   0.021   0.000
  0.043   0.022  -0.012   0.009  -0.024  -0.000   0.008  -0.026
  0.073   0.035  -0.017   0.017   0.011  -0.009   0.016   0.011
 -0.023  -0.011   0.006  -0.000   0.012   0.009   0.000   0.014
  0.079   0.036  -0.017   0.029  -0.000   0.007   0.029   0.000
 -0.001   0.000   0.003  -0.014   0.000  -0.017  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.028  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.010  -0.009
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.014  -0.001   0.008   0.020  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.023
 -0.007  -0.001  -0.005   0.054   0.003  -0.025   0.059   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.025  -0.001   0.021  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.003   0.007  -0.081   0.014   0.049  -0.088   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.110  -0.001  -0.134   0.001   0.020   0.144  -0.001  -0.021  -0.005   0.000   0.001   0.203   0.086   0.131  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.134   0.002   2.517  -0.096  -0.272  -0.569   0.102   0.291   0.016  -0.003  -0.007   0.058   0.052   0.060  -0.031
  0.000   0.001  -0.000  -0.096   2.037   0.046   0.102  -0.057  -0.049  -0.003   0.003   0.001  -0.039   0.036  -0.038  -0.039
  0.000   0.020  -0.001  -0.272   0.046   2.175   0.291  -0.049  -0.205  -0.007   0.001   0.007  -0.053  -0.028  -0.014   0.008
  0.000   0.144  -0.002  -0.569   0.102   0.291   0.628  -0.109  -0.310  -0.016   0.003   0.008  -0.063  -0.057  -0.065   0.034
 -0.000  -0.001   0.000   0.102  -0.057  -0.049  -0.109   0.084   0.051   0.003  -0.002  -0.001   0.042  -0.040   0.042   0.043
 -0.000  -0.021   0.001   0.291  -0.049  -0.205  -0.310   0.051   0.242   0.008  -0.001  -0.006   0.057   0.031   0.015  -0.009
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
  0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.203  -0.000   0.058  -0.039  -0.053  -0.063   0.042   0.057   0.002  -0.001  -0.001   1.953  -0.016  -0.031   0.008
  0.000   0.086  -0.000   0.052   0.036  -0.028  -0.057  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.131  -0.000   0.060  -0.038  -0.014  -0.065   0.042   0.015   0.002  -0.001  -0.000  -0.031  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.039   0.008   0.034   0.043  -0.009  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.028  -0.061  -0.042   0.030   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.036   0.007   0.023   0.039  -0.008  -0.025  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.007  -0.000  -0.022   0.004   0.013   0.024  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.002  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.005  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.014  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.001   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.013   0.020  -0.004  -0.010  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.707  -0.001  -0.379   0.057   0.184   0.414  -0.063  -0.200  -0.012   0.002   0.006  -0.195  -0.074  -0.120   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.379   0.001   0.185  -0.028  -0.083  -0.208   0.033   0.097   0.005  -0.001  -0.002   0.088   0.034   0.071  -0.012
  0.000   0.057  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.011  -0.056   0.002   0.028
  0.000   0.184  -0.000  -0.083   0.013   0.048   0.097  -0.015  -0.053  -0.002   0.000   0.001  -0.083  -0.012  -0.032   0.013
  0.000   0.414  -0.001  -0.208   0.033   0.097   0.235  -0.038  -0.112  -0.007   0.001   0.003  -0.096  -0.036  -0.077   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.015  -0.038   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.200   0.001   0.097  -0.015  -0.053  -0.112   0.018   0.058   0.003  -0.001  -0.002   0.090   0.013   0.035  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.195   0.001   0.088  -0.011  -0.083  -0.096   0.013   0.090   0.003  -0.000  -0.003   0.041   0.018   0.029  -0.008
 -0.000  -0.074   0.001   0.034  -0.056  -0.012  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.018   0.002   0.011  -0.003
 -0.000  -0.120   0.001   0.071   0.002  -0.032  -0.077  -0.002   0.035   0.003   0.000  -0.001   0.029   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.030  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.093  -0.007   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.004  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002   0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0054: real time      0.0054
    FORNL :  cpu time      0.2717: real time      0.2725
    STRESS:  cpu time      2.9987: real time      3.0067
    FORCOR:  cpu time      0.5071: real time      0.5085
    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   965.78512   965.78512   965.78512
  Ewald   -1113.09307  -192.85017 -2617.11100  1059.45324   152.50982   468.99577
  Hartree 22044.32447 22812.25528 20685.40488  1022.46578   126.22936   423.50521
  E(xc)   -4580.85885 -4580.97194 -4580.10350     0.27201    -0.17354     0.29738
  Local  -36291.16482-37974.17454-33431.49905 -2089.35967  -274.94936  -890.40433
  n-local   426.50039   429.45617   415.91060    -1.41965     9.47137     1.58999
  augment  3760.48777  3759.24307  3762.13174     2.14175    -0.30245     0.48439
  Kinetic 14787.38383 14780.54897 14798.85198     6.48968   -12.88770    -4.50484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63515    -0.70804    -0.62923     0.04314    -0.10252    -0.03643
  in kB      -0.42935    -0.47863    -0.42535     0.02916    -0.06930    -0.02463
  external pressure =       -0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.13
      direct lattice vectors                 reciprocal lattice vectors
    13.754833171  0.082419048  0.009522452     0.072451316  0.041824291 -0.000303451
    -6.810754230 11.798525053  0.055492433    -0.000505801  0.084466574 -0.000466376
     0.014518490  0.080449485 14.554669763    -0.000045473 -0.000349409  0.068708448

  length of vectors
    13.755083393 13.623312594 14.554899341     0.083657377  0.084469376  0.068709351


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.436E+03   -.123E+04 0.843E+03 -.436E+03   0.294E+01 -.706E+01 -.264E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.376E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.567E+01 -.797E+01 -.254E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.844E+01 0.206E+01
   -.163E+02 -.210E+03 0.278E+03   0.143E+02 0.205E+03 -.281E+03   0.203E+01 0.504E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.173E+03 0.403E+03   -.104E+03 -.179E+03 -.403E+03   0.142E+01 0.575E+01 -.111E-01
   -.302E+03 0.876E+02 -.259E+03   0.305E+03 -.819E+02 0.257E+03   -.278E+01 -.571E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.305E+01 -.774E+01 0.172E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.563E+00 0.146E+01 -.850E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.442E+00 0.294E+00 -.988E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.371E+01
   -.283E+03 0.383E+02 -.127E+03   0.283E+03 -.383E+02 0.127E+03   0.175E+00 0.414E-01 0.780E+00
   0.759E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.246E+01
   0.186E+03 0.109E+03 -.834E+02   -.186E+03 -.108E+03 0.826E+02   -.731E+00 -.149E+01 0.823E+00
   -.200E+02 0.288E+03 0.113E+03   0.142E+02 -.286E+03 -.116E+03   0.578E+01 -.223E+01 0.294E+01
   -.245E+03 -.236E+03 0.990E+02   0.249E+03 0.232E+03 -.911E+02   -.365E+01 0.321E+01 -.795E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.144E+03 -.270E+03   -.254E+01 0.801E+00 -.753E+01
   -.869E+01 0.358E+03 0.267E+03   0.743E+01 -.351E+03 -.268E+03   0.124E+01 -.670E+01 0.302E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.194E+01 0.835E+01 -.143E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.276E+01 -.847E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.200E+03   -.586E+01 0.198E+01 -.326E+01
   0.111E+03 0.352E+03 -.372E+03   -.113E+03 -.347E+03 0.369E+03   0.175E+01 -.483E+01 0.337E+01
   -.549E+01 -.901E+02 -.629E+02   0.538E+01 0.907E+02 0.632E+02   0.120E+00 -.604E+00 -.232E+00
   -.153E+02 -.128E+03 -.123E+03   0.155E+02 0.126E+03 0.127E+03   -.213E+00 0.152E+01 -.457E+01
   0.148E+03 0.370E+02 -.106E+03   -.152E+03 -.375E+02 0.103E+03   0.352E+01 0.498E+00 0.273E+01
   0.133E+03 0.376E+02 -.825E+02   -.135E+03 -.364E+02 0.785E+02   0.195E+01 -.127E+01 0.423E+01
   0.814E+02 -.285E+02 -.394E+02   -.799E+02 0.304E+02 0.364E+02   -.163E+01 -.195E+01 0.309E+01
   -.817E+02 -.149E+03 -.149E+03   0.829E+02 0.149E+03 0.154E+03   -.126E+01 0.163E+00 -.493E+01
   -.971E+02 0.772E+02 -.667E+02   0.964E+02 -.769E+02 0.664E+02   0.750E+00 -.272E+00 0.385E+00
   0.268E+02 0.157E+03 0.263E+02   -.282E+02 -.156E+03 -.304E+02   0.147E+01 -.107E+01 0.429E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.247E+01 0.191E+01 -.400E+01
   0.133E+02 0.121E+03 0.127E+03   -.132E+02 -.120E+03 -.131E+03   -.793E-01 -.144E+01 0.476E+01
   0.197E+02 0.103E+03 0.877E+02   -.198E+02 -.103E+03 -.879E+02   0.131E+00 0.542E+00 0.187E+00
   -.155E+03 -.403E+02 0.111E+03   0.159E+03 0.407E+02 -.108E+03   -.333E+01 -.474E+00 -.266E+01
   0.946E+02 -.714E+02 0.871E+02   -.942E+02 0.711E+02 -.868E+02   -.454E+00 0.354E+00 -.318E+00
   -.106E+03 0.121E+02 0.699E+02   0.104E+03 -.140E+02 -.673E+02   0.177E+01 0.195E+01 -.271E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.444E+02 0.227E+03   -.277E+01 0.250E+02 -.153E+02
   -.131E+03 0.462E+01 -.293E+03   0.132E+03 -.333E+02 0.309E+03   -.711E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.247E+02 0.202E+03   0.244E+03 0.260E+02 -.209E+03   -.214E+02 -.132E+01 0.687E+01
   0.160E+03 -.224E+02 0.119E+03   -.164E+03 0.503E+02 -.132E+03   0.359E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.143E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.137E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.347E+00
   0.292E+02 -.215E+03 -.250E+03   -.837E+01 0.232E+03 0.270E+03   -.209E+02 -.176E+02 -.201E+02
   0.167E+03 -.171E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.738E+01 0.310E+03   -.130E+03 0.359E+02 -.327E+03   0.354E+00 -.286E+02 0.171E+02
   -.236E+03 0.449E+02 -.358E+03   0.241E+03 -.718E+02 0.375E+03   -.495E+01 0.270E+02 -.175E+02
   -.251E+03 0.709E+02 0.144E+03   0.271E+03 -.689E+02 -.140E+03   -.205E+02 -.200E+01 -.310E+01
   0.207E+03 -.258E+02 -.180E+03   -.227E+03 0.233E+02 0.182E+03   0.192E+02 0.254E+01 -.159E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.156E+02 0.206E+02
   0.245E+03 0.219E+02 -.259E+03   -.266E+03 -.230E+02 0.267E+03   0.213E+02 0.114E+01 -.758E+01
   -.429E+02 0.204E+03 0.270E+03   0.221E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.868E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.866E+01 -.150E+00
   -.226E+03 0.128E+03 0.356E+03   0.218E+03 -.141E+03 -.382E+03   0.780E+01 0.125E+02 0.261E+02
   -.170E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.721E+01
   -.172E+03 -.312E+03 0.467E+02   0.164E+03 0.345E+03 -.413E+02   0.765E+01 -.331E+02 -.545E+01
   0.408E+03 -.579E+02 -.151E+02   -.435E+03 0.441E+02 0.288E+02   0.277E+02 0.139E+02 -.138E+02
   -.200E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.442E+02   0.171E+03 0.403E+03 -.454E+02   0.142E+02 -.314E+02 0.113E+01
   0.387E+03 -.199E+03 -.136E+02   -.415E+03 0.198E+03 0.293E+02   0.274E+02 0.767E+00 -.158E+02
   -.200E+03 0.231E+03 -.148E+03   0.209E+03 -.241E+03 0.160E+03   -.912E+01 0.100E+02 -.113E+02
   0.301E+03 -.288E+03 0.556E+02   -.330E+03 0.288E+03 -.403E+02   0.293E+02 -.710E+00 -.153E+02
   -.554E+02 0.273E+03 0.531E+02   0.753E+02 -.275E+03 -.386E+02   -.200E+02 0.179E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.120E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.383E+02   0.426E+03 -.206E+03 0.269E+02   -.308E+02 -.256E+01 0.114E+02
   0.183E+03 -.848E+02 0.223E+03   -.192E+03 0.905E+02 -.233E+03   0.978E+01 -.572E+01 0.977E+01
   0.609E+02 -.290E+03 -.216E+02   -.815E+02 0.295E+03 0.574E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.566E+02 0.275E+02   0.423E+03 -.423E+02 -.409E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.103E+02   0.409E+03 -.196E+03 -.659E+01   -.268E+02 0.357E+00 0.169E+02
   0.134E+03 0.385E+03 -.194E+03   -.123E+03 -.416E+03 0.193E+03   -.119E+02 0.313E+02 0.790E+00
   0.191E+03 0.291E+03 -.826E+02   -.184E+03 -.322E+03 0.756E+02   -.680E+01 0.311E+02 0.700E+01
   0.163E+03 0.296E+03 -.420E+02   -.154E+03 -.329E+03 0.382E+02   -.847E+01 0.338E+02 0.379E+01
   0.886E+02 -.104E+03 -.301E+03   -.675E+02 0.110E+03 0.326E+03   -.212E+02 -.608E+01 -.244E+02
   0.475E+02 -.238E+03 -.344E+03   -.240E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.859E+02 0.338E+03   0.115E+02 -.209E+02 -.180E+02
   -.987E+01 0.280E+03 0.267E+03   -.141E+02 -.294E+03 -.291E+03   0.241E+02 0.137E+02 0.243E+02
   -.116E+03 -.153E+03 0.208E+03   0.131E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.161E+02 -.206E+02 -.112E+02
   -.657E+02 0.136E+03 0.331E+03   0.435E+02 -.142E+03 -.354E+03   0.223E+02 0.596E+01 0.231E+02
   0.121E+03 0.988E+02 -.183E+03   -.142E+03 -.843E+02 0.192E+03   0.205E+02 -.146E+02 -.993E+01
   -.138E+03 -.118E+03 0.220E+03   0.158E+03 0.103E+03 -.231E+03   -.200E+02 0.149E+02 0.108E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.899E+02 -.351E+03   -.123E+02 0.205E+02 0.185E+02
   0.189E+02 -.272E+03 -.361E+03   0.508E+01 0.287E+03 0.385E+03   -.241E+02 -.154E+02 -.237E+02
   -.493E+02 0.236E+03 0.369E+03   0.265E+02 -.248E+03 -.391E+03   0.228E+02 0.125E+02 0.219E+02
   0.242E+03 -.998E+02 0.379E+03   -.254E+03 0.975E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.717E+02 -.378E+03   0.208E+03 -.698E+02 0.398E+03   -.996E+01 -.190E+01 -.195E+02
   0.499E+02 -.268E+02 0.551E+03   -.584E+02 0.259E+02 -.576E+03   0.850E+01 0.851E+00 0.248E+02
   0.178E+03 -.139E+02 0.305E+03   -.173E+03 0.333E+02 -.328E+03   -.511E+01 -.195E+02 0.227E+02
   -.198E+03 0.321E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.186E+01 0.210E+02 -.242E+02
   -.230E+03 0.955E+02 -.419E+03   0.243E+03 -.936E+02 0.441E+03   -.126E+02 -.188E+01 -.229E+02
   0.135E+03 -.232E+03 -.670E+02   -.139E+03 0.246E+03 0.466E+02   0.334E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.604E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.861E+02   -.146E+03 -.297E+03 0.602E+02   -.326E-01 0.167E+02 0.261E+02
   -.502E+03 0.410E+02 0.389E+02   0.525E+03 -.465E+02 -.462E+02   -.229E+02 0.548E+01 0.731E+01
   0.165E+03 0.365E+03 -.249E+01   -.169E+03 -.391E+03 -.216E+02   0.379E+01 0.264E+02 0.242E+02
   0.839E+02 0.278E+03 0.112E+02   -.843E+02 -.303E+03 -.334E+02   0.468E+00 0.252E+02 0.222E+02
   -.373E+03 0.754E+02 -.731E+02   0.398E+03 -.836E+02 0.546E+02   -.250E+02 0.818E+01 0.185E+02
   -.400E+03 0.670E+02 0.101E+03   0.417E+03 -.720E+02 -.108E+03   -.172E+02 0.501E+01 0.707E+01
   -.467E+02 -.276E+03 -.209E+03   0.475E+02 0.285E+03 0.201E+03   -.733E+00 -.857E+01 0.786E+01
   0.431E+03 -.577E+02 -.119E+03   -.449E+03 0.624E+02 0.126E+03   0.182E+02 -.475E+01 -.710E+01
   -.868E+02 0.317E+03 0.149E+03   0.868E+02 -.334E+03 -.140E+03   0.109E-02 0.172E+02 -.817E+01
   0.312E+03 0.178E+03 -.118E+03   -.328E+03 -.174E+03 0.126E+03   0.165E+02 -.444E+01 -.755E+01
   0.377E+03 -.801E+02 0.106E+03   -.403E+03 0.884E+02 -.875E+02   0.256E+02 -.827E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.769E+02   -.507E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.200E+03   -.448E+01 0.140E+02 -.770E+01
   -.174E+03 -.351E+03 -.135E+02   0.179E+03 0.376E+03 0.371E+02   -.508E+01 -.259E+02 -.236E+02
   -.998E+02 -.272E+03 0.550E+02   0.101E+03 0.296E+03 -.325E+02   -.707E+00 -.237E+02 -.226E+02
   -.149E+03 -.277E+03 0.662E+02   0.149E+03 0.293E+03 -.403E+02   0.219E+00 -.157E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.385E+01 0.343E+01   -.227E-12 0.171E-12 0.213E-13   -.115E+02 0.382E+01 -.322E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23463      6.28374      4.44199        -0.113858     -0.223758      0.327139
      1.53745      5.25810     11.29277         0.000874      0.009844     -0.027444
      8.42902      1.31463      6.39950        -0.001911      0.025836     -0.023800
     -1.48040     10.66062      8.21507        -0.031174      0.005110      0.008490
      5.44073      6.70961      3.31395         0.005257     -0.019813     -0.005586
     -3.00209      8.00944      8.10524         0.004844      0.001851     -0.010478
      3.85313      4.13281      3.33096         0.012124      0.009608     -0.029073
      3.19061      7.87825     11.26143         0.003880     -0.008692     -0.006979
      9.95363      3.95233      6.53012        -0.023845     -0.006055      0.017485
     -3.66160     11.85948     13.07614        -0.008946      0.003552      0.008713
     -1.52337      2.75855     12.98817         0.005193     -0.010946     -0.005634
      5.38430      9.18290     13.16869         0.015322      0.020048      0.016735
     -5.23361      9.16503      1.63903        -0.010448      0.004020     -0.006268
      1.57475      2.75996      1.50478        -0.024219     -0.029953      0.000731
     10.62362      0.11237      1.54006        -0.002359     -0.010146     -0.021444
     -1.51001      5.27565      8.15298        -0.022936     -0.002822     -0.014020
      3.16739      7.85158      8.20445         0.017224      0.003144     -0.031597
     10.00691      3.93215      3.36841         0.004467      0.023589     -0.019332
      5.34593      1.37696      3.37702        -0.018948      0.029227      0.015032
      1.65913     10.63749     11.22015         0.011349     -0.008006      0.016738
     -3.04130      8.03918     11.25451         0.007596      0.004810      0.004721
      8.47157      6.68707      6.46875         0.003865     -0.005221      0.013718
      3.81221      4.13694      6.42926         0.011991      0.032084     -0.053809
     -1.48892      2.69302      1.63039         0.004701      0.006045      0.027688
     -1.42715     10.72932     11.34507         0.007819      0.014984      0.001075
     -1.47841      5.30486     11.35513        -0.006667      0.003643     -0.020576
      5.37982      1.32261      6.44489        -0.020833     -0.003838     -0.029856
      5.46140      9.19923      1.71259        -0.003816      0.057285     -0.054717
      5.43245      6.75698      6.48069         0.008782      0.003487      0.035720
     -3.68666     11.81207      1.58313        -0.021232      0.008152     -0.004473
      1.53224      5.17206      8.16785        -0.003239     -0.018320     -0.020057
      1.58037     10.63784      8.13933         0.004116      0.000274      0.010974
      8.39976      1.25583      3.25519         0.017305      0.004009      0.027597
      8.46610      9.29043     13.00346        -0.003479      0.012671     -0.002485
      8.45335      6.66756      3.26003         0.021532     -0.009635      0.019745
     10.65142      0.17371     13.04364        -0.004708     -0.005196      0.006130
      1.53958      2.80053     12.94583         0.003519     -0.011252     -0.002114
     11.77654      1.35002      1.94130         0.005162      0.018201      0.010946
     -1.89286      9.32875     11.67136        -0.011529     -0.019282      0.007100
      0.01441      5.49728     11.82864         0.018802     -0.002836     -0.003610
     -1.80921      6.94814      7.94714         0.008564      0.005219      0.009304
      1.97197      6.60291      7.90889        -0.006931      0.004868      0.019832
      6.86453      1.59283      6.82995         0.020173      0.009528      0.001669
      4.90052     10.87449     13.13350         0.004501     -0.005182      0.015861
      6.87058      9.58889      2.14031         0.013304     -0.019750      0.012099
     -4.80947     10.62899     12.65286         0.002266     -0.004918     -0.013220
      8.87067      2.64987      2.91209         0.006851      0.015790     -0.015733
      5.01703      5.33455      6.84705        -0.000643     -0.017652     -0.015116
      5.02577      3.04441      3.45973        -0.004230     -0.024049      0.051768
      2.01742      8.98390     11.26511        -0.009292      0.018002     -0.026547
      0.08170     10.38905      7.79433         0.000144      0.007877     -0.004867
      8.76361      5.01487      6.70420        -0.005182      0.008164     -0.017383
      0.13059      2.45424     12.48422        -0.022021      0.009655     -0.002078
      2.00698      1.05400      1.50274        -0.012411      0.007088     -0.024444
      6.96483      6.47240      2.77914         0.032567      0.034784     -0.017941
     11.39635      3.80257      2.33876         0.008984     -0.004663     -0.008979
     -2.29349     11.78576     12.00100         0.002074      0.001210      0.003760
     -2.08324      4.17862     12.17546         0.008099     -0.007134      0.012259
     11.19261      4.21501      7.48553         0.004441      0.019014      0.014394
      4.42384      7.77241      6.98484        -0.009564     -0.014075     -0.004372
      4.86737      0.27218      7.45694         0.002537     -0.010051      0.021572
      4.32634      8.17110     12.33430        -0.005154      0.002963     -0.000651
      4.92173      8.12180      2.69707        -0.031026     -0.005916      0.020082
      4.26300      0.43685      2.43459         0.004420      0.027098      0.005916
     -4.22525      7.74492      7.13001        -0.001701     -0.007385     -0.005079
      2.10785      3.90924     12.01470         0.004449      0.008226     -0.005559
      2.68825      3.70792      2.34633         0.041677      0.007632     -0.001920
      2.70066     11.64458     12.15295         0.008735     -0.009176      0.003404
      9.04768      7.81006      2.45564         0.012560     -0.003915     -0.007738
      2.07538     11.68783      7.11541        -0.018310     -0.001508     -0.002204
      2.52289      4.16670      7.59688         0.003779      0.022559     -0.020241
     -4.42417      8.17295     12.29729         0.006698      0.002221      0.001520
      9.27655      0.18664      2.63984         0.006413     -0.013482     -0.014078
     -0.05355      2.83855      2.11308        -0.004424     -0.003161     -0.007140
      0.01524     10.94923     11.73386         0.004598     -0.005371     -0.000362
     -2.19569      6.58525     11.69248         0.002433      0.001151     -0.004886
      0.14796      4.91162      7.64279         0.025910      0.002927      0.001367
      2.34581      9.37931      7.89399         0.005982     -0.004749      0.003830
      4.58438      2.57508      6.65559        -0.010719     -0.019034     -0.044533
      7.02125      9.13668     12.56374        -0.006829      0.001793     -0.005591
      4.52112     10.36734      1.86414         0.031737     -0.042381     -0.011203
      2.45952      1.61978     12.75946         0.015039     -0.006353      0.011261
      9.18310      5.39547      2.91314        -0.017696      0.026209      0.009381
      6.81622      7.06152      6.98520        -0.018575      0.003535     -0.020569
      6.96564      1.03710      2.83041        -0.011067      0.018020     -0.013792
     -2.38131      9.50013      7.68592        -0.000282      0.009056     -0.002652
      2.47286      6.45550     11.68922         0.004666      0.004643     -0.013383
      4.54063      5.52193      2.78184         0.010472     -0.024710     -0.026050
     11.28560      1.46944     12.55195         0.012372      0.015450     -0.004141
     -4.23901     10.49517      2.11508         0.002851      0.005526      0.009239
      9.33462      2.46095      6.95418        -0.005273      0.014776      0.008404
     -1.56889      2.94853      0.12827         0.004879     -0.011418     -0.006864
     -1.54999     10.97451      9.79956         0.000228     -0.008788     -0.006402
     -1.46444      4.95114      9.89633         0.004714      0.000049      0.035015
      3.78564      7.71519      9.77767         0.014759     -0.006157     -0.009611
      5.29974      0.75470      5.05020         0.019263     -0.030040     -0.020877
      5.44165      8.62080      0.31277         0.013637     -0.001932      0.028544
     -3.13565     11.61282      0.16490         0.003257     -0.018985     -0.016065
     10.40658      3.80487      4.99911        -0.001267     -0.016206     -0.009217
      5.45525      6.87535      4.91979        -0.004022     -0.011976     -0.057224
     -3.47721      8.15308      9.63041         0.005880      0.013040      0.013306
      1.52554      4.91335      9.71173         0.006615     -0.011200      0.017152
      3.25638      4.46021      4.82093        -0.013827      0.026802      0.012814
     10.08177      0.37093     14.45675        -0.001691      0.018890      0.017983
      8.58910      9.06899     14.50844        -0.000806      0.020963      0.009130
      8.48080      1.04645      4.80648        -0.015339      0.023922     -0.002221
      1.70172     11.21010      9.53067        -0.009061      0.006157     -0.026251
      1.55340      3.32820     14.36493        -0.009299      0.025073      0.011397
      8.43164      6.99725      4.72496         0.002536      0.015732     -0.048206
 -----------------------------------------------------------------------------------
    total drift:                               -0.356755     -0.036750      0.207091


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88048756 eV

  energy  without entropy=    -1008.88048756  energy(sigma->0) =    -1008.88048756
 
 d Force = 0.1222500E-02[ 0.122E-02, 0.122E-02]  d Energy = 0.8596276E-03 0.363E-03
 d Force =-0.8923435E+00[-0.893E+00,-0.892E+00]  d Ewald  =-0.9474283E+00 0.551E-01


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


    POTLOK:  cpu time      2.3693: real time      2.3753


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


 stress matrix after NEB project (eV)
     -0.63515      0.04574     -0.03643
      0.04314     -0.70804     -0.10127
     -0.03658     -0.10252     -0.62923
  FORCES: max atom, RMS     0.412372    0.048296
  FORCE total and by dimension    0.504228    0.327139
  Stress total and by dimension    1.152413    0.708045


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


    WAVPRE:  cpu time      0.0200: real time      0.0202
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45402.45 KBytes
  max/ min on nodes  :       1596.70       1005.01

    ORTHCH:  cpu time      0.1885: real time      0.1890
    POTLOK:  cpu time      2.3300: real time      2.3358
    EDDIAG:  cpu time      0.5621: real time      0.5636
     LOOP+:  cpu time     63.6557: real time     63.8330


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      3.1449: real time      3.1534
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1524: real time      3.1610

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.8928246E-03  (-0.8922238E-01)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3415974 magnetization       0.0301203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65541.78978126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22073603
  PAW double counting   =     84543.13883032   -91977.19057323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41462499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87958981 eV

  energy without entropy =    -1008.87958981  energy(sigma->0) =    -1008.87958981


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




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


    TRIAL :  cpu time      3.3213: real time      3.3304
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3229: real time      3.3320

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.1648187E-02  (-0.1648187E-02)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3415974 magnetization       0.0301203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65541.78978126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22073603
  PAW double counting   =     84543.13883032   -91977.19057323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41627318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88123799 eV

  energy without entropy =    -1008.88123799  energy(sigma->0) =    -1008.88123799


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




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


    TRIAL :  cpu time      3.5269: real time      3.5366
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5280: real time      3.5380

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1274353E-03  (-0.1274364E-03)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3415974 magnetization       0.0301203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65541.78978126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22073603
  PAW double counting   =     84543.13883032   -91977.19057323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41640062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88136543 eV

  energy without entropy =    -1008.88136543  energy(sigma->0) =    -1008.88136543


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




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


    TRIAL :  cpu time      2.2648: real time      2.2708
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2657: real time      2.2722

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.5432739E-05  (-0.5431330E-05)
 number of electron     770.9999858 magnetization       1.0000000
 augmentation part      164.3415974 magnetization       0.0301203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65541.78978126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22073603
  PAW double counting   =     84543.13883032   -91977.19057323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41640605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88137086 eV

  energy without entropy =    -1008.88137086  energy(sigma->0) =    -1008.88137086


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9328: real time      1.9383
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      2.0841: real time      2.0902

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.1385313E-05  (-0.1386563E-05)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3412277 magnetization       0.0303457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65541.78978126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22073603
  PAW double counting   =     84543.13883032   -91977.19057323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41640743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88137225 eV

  energy without entropy =    -1008.88137225  energy(sigma->0) =    -1008.88137225


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4620
    SETDIJ:  cpu time      1.7774: real time      1.7818
    TRIAL :  cpu time      1.9918: real time      1.9976
    CORREC:  cpu time      3.2419: real time      3.2504
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6256: real time      7.6461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3485659E-03  (-0.2477895E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3401349 magnetization       0.0303538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65545.22135669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42103890
  PAW double counting   =     84535.77711889   -91969.65976811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.35457714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88172081 eV

  energy without entropy =    -1008.88172081  energy(sigma->0) =    -1008.88172081


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8579: real time      1.8625
    TRIAL :  cpu time      2.0678: real time      2.0756
    CORREC:  cpu time      3.3092: real time      3.3180
    CHARGE:  cpu time      0.1894: real time      0.1900
    --------------------------------------------
      LOOP:  cpu time      7.8874: real time      7.9108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2426753E-04  (-0.4254383E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3401072 magnetization       0.0304737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65544.92160487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40712882
  PAW double counting   =     84535.70747252   -91969.49576170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.73480318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88174508 eV

  energy without entropy =    -1008.88174508  energy(sigma->0) =    -1008.88174508


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5005
    SETDIJ:  cpu time      1.8653: real time      1.8699
    TRIAL :  cpu time      1.9169: real time      1.9267
    CORREC:  cpu time      3.2284: real time      3.2395
    CHARGE:  cpu time      0.1516: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6623: real time      7.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4276629E-04  (-0.1285977E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3398789 magnetization       0.0304348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65544.47287873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37703232
  PAW double counting   =     84536.72137480   -91970.58976439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.07337518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88178785 eV

  energy without entropy =    -1008.88178785  energy(sigma->0) =    -1008.88178785


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




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


    POTLOK:  cpu time      0.4614: real time      0.4627
    SETDIJ:  cpu time      1.8674: real time      1.8721
    TRIAL :  cpu time      1.9410: real time      1.9465
    CORREC:  cpu time      3.3214: real time      3.3301
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.7452: real time      7.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9600786E-05  (-0.2119221E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3383308 magnetization       0.0303558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65544.45214588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37442399
  PAW double counting   =     84536.92601708   -91970.81239221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.07352376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88179745 eV

  energy without entropy =    -1008.88179745  energy(sigma->0) =    -1008.88179745


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4694
    SETDIJ:  cpu time      1.8684: real time      1.8730
    TRIAL :  cpu time      1.9028: real time      1.9082
    CORREC:  cpu time      3.2439: real time      3.2524
    CHARGE:  cpu time      0.1759: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      7.6604: real time      7.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976408E-04  (-0.1778655E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3386846 magnetization       0.0304617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65544.18774825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35833098
  PAW double counting   =     84537.37648302   -91971.23326156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.35144473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88181721 eV

  energy without entropy =    -1008.88181721  energy(sigma->0) =    -1008.88181721


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5458: real time      0.5473
    SETDIJ:  cpu time      1.8581: real time      1.8626
    TRIAL :  cpu time      1.8961: real time      1.9014
    CORREC:  cpu time     13.6152: real time     13.6507
    CHARGE:  cpu time      0.1547: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time     18.0710: real time     18.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816551E-04  (-0.1229157E-03)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3367422 magnetization       0.0310516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65544.14776345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35490267
  PAW double counting   =     84537.58074338   -91971.47735960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.34818171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88183538 eV

  energy without entropy =    -1008.88183538  energy(sigma->0) =    -1008.88183538


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4679
    SETDIJ:  cpu time      1.8579: real time      1.8625
    TRIAL :  cpu time      1.9157: real time      1.9212
    CORREC:  cpu time      3.2709: real time      3.2793
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.6669: real time      7.6871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2186214E-03  (-0.3311961E-03)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3392516 magnetization       0.0308619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65542.54476598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26707511
  PAW double counting   =     84538.92165250   -91972.74317855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.93822317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88161676 eV

  energy without entropy =    -1008.88161676  energy(sigma->0) =    -1008.88161676


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4669
    SETDIJ:  cpu time      1.8507: real time      1.8552
    TRIAL :  cpu time      1.9404: real time      1.9458
    CORREC:  cpu time      3.4566: real time      3.4657
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.8671: real time      7.8881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3171502E-03  (-0.2872286E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3385831 magnetization       0.0306733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65543.12214126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29013093
  PAW double counting   =     84539.50499138   -91973.58159727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12914101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88193391 eV

  energy without entropy =    -1008.88193391  energy(sigma->0) =    -1008.88193391


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.8577: real time      1.8622
    TRIAL :  cpu time      2.0890: real time      2.0950
    CORREC:  cpu time      3.3202: real time      3.3288
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.8779: real time      7.8991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2593940E-04  (-0.4500265E-05)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3383624 magnetization       0.0305901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65543.10766312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29065559
  PAW double counting   =     84539.35316085   -91973.37416510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.19977139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88195985 eV

  energy without entropy =    -1008.88195985  energy(sigma->0) =    -1008.88195985


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8572: real time      1.8618
    TRIAL :  cpu time      1.9895: real time      1.9951
    CORREC:  cpu time      3.2677: real time      3.2764
    EDDIAG:  cpu time      0.5387: real time      0.5403
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.2666: real time      8.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381028E-05  (-0.2447792E-05)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3384416 magnetization       0.0305208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.69741777
  Ewald energy   TEWEN  =     -3920.81843604
  -Hartree energ DENC   =    -65543.13313447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29263893
  PAW double counting   =     84539.26745307   -91973.26496864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.19977445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88196223 eV

  energy without entropy =    -1008.88196223  energy(sigma->0) =    -1008.88196223


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


  average scaling for gradient   0.5686


 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 -85.9602       2 -53.8178       3 -54.2170       4 -54.2044       5 -53.8967
       6 -51.6825       7 -52.4072       8 -51.9451       9 -51.7057      10-105.9983
      11-105.8652      12-105.4277      13-105.8636      14-105.5258      15-105.9832
      16-104.7560      17-105.6416      18-105.3302      19-105.8055      20-105.6776
      21-105.3447      22-104.7498      23-106.0025      24 -84.8861      25 -85.4983
      26 -85.2005      27 -86.1296      28 -85.4057      29 -85.2298      30 -85.0533
      31 -85.2429      32 -86.0418      33 -85.5223      34 -84.8723      35 -85.1728
      36 -85.0184      37 -85.4075      38-125.2749      39-125.4950      40-126.2269
      41-123.5103      42-125.3929      43-126.8753      44-125.2488      45-125.5429
      46-125.2750      47-125.5134      48-125.4131      49-124.2962      50-123.9536
      51-126.8231      52-123.5289      53-125.5465      54-125.2728      55-126.1789
      56-125.0314      57-125.5672      58-125.3552      59-123.4592      60-125.3022
      61-126.7859      62-123.8179      63-126.2704      64-125.4266      65-123.4321
      66-126.2309      67-124.1558      68-125.3308      69-125.3242      70-126.7472
      71-125.4241      72-125.0327      73-125.5761      74-125.0794      75-125.5176
      76-125.3309      77-125.0502      78-125.8986      79-126.0802      80-125.0351
      81-125.6284      82-125.6389      83-125.3022      84-125.0274      85-125.5813
      86-125.0819      87-125.0267      88-125.2329      89-125.2654      90-125.2878
      91-125.0963      92-125.2814      93-126.6022      94-125.1609      95-123.8097
      96-125.9474      97-125.4210      98-125.3453      99-123.6958     100-126.3199
     101-123.6630     102-126.2813     103-124.7906     104-125.3085     105-125.2725
     106-126.6297     107-125.9034     108-125.4448     109-125.1455
 
 
 
 E-fermi :   1.3540     XC(G=0):  -6.5207     alpha+bet : -5.9329

 Fermi energy:         1.3539872375

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1651      1.00000
      2    -140.1512      1.00000
      3    -139.8458      1.00000
      4    -139.7641      1.00000
      5    -138.3426      1.00000
      6    -137.8833      1.00000
      7    -137.6398      1.00000
      8    -137.6158      1.00000
      9    -113.3195      1.00000
     10    -106.8272      1.00000
     11    -106.8219      1.00000
     12    -106.8072      1.00000
     13    -106.6891      1.00000
     14    -106.6866      1.00000
     15    -106.6287      1.00000
     16    -106.4991      1.00000
     17    -106.4643      1.00000
     18    -106.3491      1.00000
     19    -106.2509      1.00000
     20    -106.1683      1.00000
     21    -106.1530      1.00000
     22    -105.5797      1.00000
     23    -105.5737      1.00000
     24     -94.4150      1.00000
     25     -94.4010      1.00000
     26     -94.3980      1.00000
     27     -94.3858      1.00000
     28     -94.3336      1.00000
     29     -94.3201      1.00000
     30     -94.0875      1.00000
     31     -94.0758      1.00000
     32     -94.0285      1.00000
     33     -94.0053      1.00000
     34     -93.9953      1.00000
     35     -93.9441      1.00000
     36     -92.5822      1.00000
     37     -92.5573      1.00000
     38     -92.5372      1.00000
     39     -92.1294      1.00000
     40     -92.0895      1.00000
     41     -92.0733      1.00000
     42     -91.8980      1.00000
     43     -91.8744      1.00000
     44     -91.8373      1.00000
     45     -91.8275      1.00000
     46     -91.8135      1.00000
     47     -91.8041      1.00000
     48     -69.2692      1.00000
     49     -69.2269      1.00000
     50     -69.1961      1.00000
     51     -66.5778      1.00000
     52     -66.5616      1.00000
     53     -66.5573      1.00000
     54     -66.5496      1.00000
     55     -66.5455      1.00000
     56     -66.5422      1.00000
     57     -66.5355      1.00000
     58     -66.5330      1.00000
     59     -66.5278      1.00000
     60     -66.4311      1.00000
     61     -66.4288      1.00000
     62     -66.4214      1.00000
     63     -66.4181      1.00000
     64     -66.4012      1.00000
     65     -66.4006      1.00000
     66     -66.3828      1.00000
     67     -66.3603      1.00000
     68     -66.3291      1.00000
     69     -66.2562      1.00000
     70     -66.2313      1.00000
     71     -66.2194      1.00000
     72     -66.2043      1.00000
     73     -66.1981      1.00000
     74     -66.1567      1.00000
     75     -66.1023      1.00000
     76     -66.0863      1.00000
     77     -66.0453      1.00000
     78     -66.0062      1.00000
     79     -65.9903      1.00000
     80     -65.9439      1.00000
     81     -65.9240      1.00000
     82     -65.9087      1.00000
     83     -65.9013      1.00000
     84     -65.8875      1.00000
     85     -65.8652      1.00000
     86     -65.8495      1.00000
     87     -65.3500      1.00000
     88     -65.3431      1.00000
     89     -65.3116      1.00000
     90     -65.3055      1.00000
     91     -65.2615      1.00000
     92     -65.2566      1.00000
     93     -25.6655      1.00000
     94     -25.3505      1.00000
     95     -24.9450      1.00000
     96     -24.9364      1.00000
     97     -24.9200      1.00000
     98     -24.8635      1.00000
     99     -24.6483      1.00000
    100     -24.6196      1.00000
    101     -24.5184      1.00000
    102     -24.4793      1.00000
    103     -24.3417      1.00000
    104     -24.2886      1.00000
    105     -24.1668      1.00000
    106     -24.1478      1.00000
    107     -23.9046      1.00000
    108     -23.3396      1.00000
    109     -23.2994      1.00000
    110     -23.1391      1.00000
    111     -23.1145      1.00000
    112     -22.9500      1.00000
    113     -22.8701      1.00000
    114     -22.8329      1.00000
    115     -22.7026      1.00000
    116     -22.6167      1.00000
    117     -22.5656      1.00000
    118     -22.5435      1.00000
    119     -22.4747      1.00000
    120     -22.4417      1.00000
    121     -22.3594      1.00000
    122     -22.3131      1.00000
    123     -22.2545      1.00000
    124     -22.2356      1.00000
    125     -22.2222      1.00000
    126     -22.2163      1.00000
    127     -22.1891      1.00000
    128     -22.1441      1.00000
    129     -22.1233      1.00000
    130     -22.0554      1.00000
    131     -22.0133      1.00000
    132     -21.9807      1.00000
    133     -21.9693      1.00000
    134     -21.9644      1.00000
    135     -21.9560      1.00000
    136     -21.9392      1.00000
    137     -21.9293      1.00000
    138     -21.9048      1.00000
    139     -21.8902      1.00000
    140     -21.8810      1.00000
    141     -21.8636      1.00000
    142     -21.8454      1.00000
    143     -21.8290      1.00000
    144     -21.7896      1.00000
    145     -21.7854      1.00000
    146     -21.7498      1.00000
    147     -21.7259      1.00000
    148     -21.7198      1.00000
    149     -21.7005      1.00000
    150     -21.6712      1.00000
    151     -21.6493      1.00000
    152     -21.6281      1.00000
    153     -21.2368      1.00000
    154     -20.7301      1.00000
    155     -20.6400      1.00000
    156     -20.5475      1.00000
    157     -20.4418      1.00000
    158     -20.3663      1.00000
    159     -20.0263      1.00000
    160     -19.9920      1.00000
    161     -19.8092      1.00000
    162     -19.7444      1.00000
    163     -19.7078      1.00000
    164     -19.5393      1.00000
    165     -14.0864      1.00000
    166     -13.2904      1.00000
    167     -13.2496      1.00000
    168     -13.1706      1.00000
    169     -13.0025      1.00000
    170     -12.5841      1.00000
    171     -12.1825      1.00000
    172     -12.1133      1.00000
    173     -12.0650      1.00000
    174     -12.0419      1.00000
    175     -11.7763      1.00000
    176     -11.7715      1.00000
    177     -11.7483      1.00000
    178     -11.4903      1.00000
    179     -11.3680      1.00000
    180     -10.8066      1.00000
    181     -10.7674      1.00000
    182     -10.7309      1.00000
    183     -10.6674      1.00000
    184     -10.4478      1.00000
    185     -10.2917      1.00000
    186     -10.2388      1.00000
    187     -10.1611      1.00000
    188     -10.1192      1.00000
    189     -10.0159      1.00000
    190      -9.9789      1.00000
    191      -9.9085      1.00000
    192      -9.8610      1.00000
    193      -9.7508      1.00000
    194      -9.7265      1.00000
    195      -9.6872      1.00000
    196      -9.5385      1.00000
    197      -9.4898      1.00000
    198      -9.4819      1.00000
    199      -9.3651      1.00000
    200      -9.3200      1.00000
    201      -9.2695      1.00000
    202      -9.2347      1.00000
    203      -9.1343      1.00000
    204      -9.1196      1.00000
    205      -9.0462      1.00000
    206      -9.0007      1.00000
    207      -8.9546      1.00000
    208      -8.8859      1.00000
    209      -8.8771      1.00000
    210      -8.8415      1.00000
    211      -8.8130      1.00000
    212      -8.7995      1.00000
    213      -8.7606      1.00000
    214      -8.7457      1.00000
    215      -8.6951      1.00000
    216      -8.6180      1.00000
    217      -8.5562      1.00000
    218      -8.4998      1.00000
    219      -8.4701      1.00000
    220      -8.4223      1.00000
    221      -8.4095      1.00000
    222      -8.3648      1.00000
    223      -8.2520      1.00000
    224      -8.2023      1.00000
    225      -7.9417      1.00000
    226      -7.8773      1.00000
    227      -7.6245      1.00000
    228      -7.5975      1.00000
    229      -7.4167      1.00000
    230      -7.3751      1.00000
    231      -7.3408      1.00000
    232      -7.3085      1.00000
    233      -7.1732      1.00000
    234      -7.1253      1.00000
    235      -7.0947      1.00000
    236      -7.0302      1.00000
    237      -6.9743      1.00000
    238      -6.9692      1.00000
    239      -6.8289      1.00000
    240      -6.7981      1.00000
    241      -6.7214      1.00000
    242      -6.6997      1.00000
    243      -6.6616      1.00000
    244      -6.6070      1.00000
    245      -6.5876      1.00000
    246      -6.5505      1.00000
    247      -6.5458      1.00000
    248      -6.5131      1.00000
    249      -6.5086      1.00000
    250      -6.4777      1.00000
    251      -6.4674      1.00000
    252      -6.4533      1.00000
    253      -6.4106      1.00000
    254      -6.3856      1.00000
    255      -6.3717      1.00000
    256      -6.3533      1.00000
    257      -6.3342      1.00000
    258      -6.3030      1.00000
    259      -6.2819      1.00000
    260      -6.2447      1.00000
    261      -6.2160      1.00000
    262      -6.1489      1.00000
    263      -6.1309      1.00000
    264      -6.0912      1.00000
    265      -6.0675      1.00000
    266      -5.9584      1.00000
    267      -5.9264      1.00000
    268      -5.8664      1.00000
    269      -5.8535      1.00000
    270      -5.8297      1.00000
    271      -5.8183      1.00000
    272      -5.8072      1.00000
    273      -5.7955      1.00000
    274      -5.7754      1.00000
    275      -5.7299      1.00000
    276      -5.6921      1.00000
    277      -5.6784      1.00000
    278      -5.5512      1.00000
    279      -5.4988      1.00000
    280      -5.4837      1.00000
    281      -5.4592      1.00000
    282      -5.4415      1.00000
    283      -5.4193      1.00000
    284      -5.3876      1.00000
    285      -5.3714      1.00000
    286      -5.3406      1.00000
    287      -5.3376      1.00000
    288      -5.3235      1.00000
    289      -5.3040      1.00000
    290      -5.2633      1.00000
    291      -5.2551      1.00000
    292      -5.2322      1.00000
    293      -5.2071      1.00000
    294      -5.1796      1.00000
    295      -5.1531      1.00000
    296      -5.1349      1.00000
    297      -5.1185      1.00000
    298      -5.0981      1.00000
    299      -5.0967      1.00000
    300      -5.0866      1.00000
    301      -5.0756      1.00000
    302      -5.0389      1.00000
    303      -5.0201      1.00000
    304      -5.0148      1.00000
    305      -5.0023      1.00000
    306      -4.9724      1.00000
    307      -4.9348      1.00000
    308      -4.9271      1.00000
    309      -4.8947      1.00000
    310      -4.8421      1.00000
    311      -4.8287      1.00000
    312      -4.7790      1.00000
    313      -4.7633      1.00000
    314      -4.6904      1.00000
    315      -4.6639      1.00000
    316      -4.6412      1.00000
    317      -4.6044      1.00000
    318      -4.5696      1.00000
    319      -4.5140      1.00000
    320      -4.4992      1.00000
    321      -4.4619      1.00000
    322      -4.4406      1.00000
    323      -4.3744      1.00000
    324      -4.3459      1.00000
    325      -4.3319      1.00000
    326      -4.2828      1.00000
    327      -4.2658      1.00000
    328      -4.2586      1.00000
    329      -4.2123      1.00000
    330      -4.1876      1.00000
    331      -4.1662      1.00000
    332      -4.1445      1.00000
    333      -4.1169      1.00000
    334      -4.0800      1.00000
    335      -4.0627      1.00000
    336      -4.0274      1.00000
    337      -4.0153      1.00000
    338      -4.0054      1.00000
    339      -3.9847      1.00000
    340      -3.9702      1.00000
    341      -3.9511      1.00000
    342      -3.9090      1.00000
    343      -3.8989      1.00000
    344      -3.8849      1.00000
    345      -3.8591      1.00000
    346      -3.8417      1.00000
    347      -3.8223      1.00000
    348      -3.8155      1.00000
    349      -3.7875      1.00000
    350      -3.7843      1.00000
    351      -3.7559      1.00000
    352      -3.7166      1.00000
    353      -3.6894      1.00000
    354      -3.6353      1.00000
    355      -3.6056      1.00000
    356      -3.5960      1.00000
    357      -3.5586      1.00000
    358      -3.5220      1.00000
    359      -3.4944      1.00000
    360      -3.4755      1.00000
    361      -3.4549      1.00000
    362      -3.4011      1.00000
    363      -3.3760      1.00000
    364      -3.3654      1.00000
    365      -3.3481      1.00000
    366      -3.3205      1.00000
    367      -3.2899      1.00000
    368      -3.2350      1.00000
    369      -3.2061      1.00000
    370      -3.1614      1.00000
    371      -3.0301      1.00000
    372      -2.9075      1.00000
    373      -2.8554      1.00000
    374      -2.7747      1.00000
    375      -2.6544      1.00000
    376      -2.6020      1.00000
    377      -2.5984      1.00000
    378      -2.5183      1.00000
    379      -2.1973      1.00000
    380      -2.1256      1.00000
    381       0.0777      1.00000
    382       0.0954      1.00000
    383       0.1240      1.00000
    384       0.1490      1.00000
    385       0.1679      1.00000
    386       1.1253      1.00000
    387       3.3609      0.00000
    388       4.0439      0.00000
    389       4.1437      0.00000
    390       4.4778      0.00000
    391       4.5657      0.00000
    392       4.6459      0.00000
    393       4.7611      0.00000
    394       4.8130      0.00000
    395       5.0474      0.00000
    396       5.0665      0.00000
    397       5.1593      0.00000
    398       5.2657      0.00000
    399       5.3374      0.00000
    400       5.3572      0.00000
    401       5.5005      0.00000
    402       5.5155      0.00000
    403       5.5905      0.00000
    404       5.5999      0.00000
    405       5.6632      0.00000
    406       5.7531      0.00000
    407       5.9100      0.00000
    408       5.9623      0.00000
    409       5.9993      0.00000
    410       6.0909      0.00000
    411       6.1411      0.00000
    412       6.2608      0.00000
    413       6.2773      0.00000
    414       6.3220      0.00000
    415       6.3582      0.00000
    416       6.4266      0.00000
    417       6.4576      0.00000
    418       6.4930      0.00000
    419       6.5493      0.00000
    420       6.5608      0.00000
    421       6.5829      0.00000
    422       6.6231      0.00000
    423       6.6910      0.00000
    424       6.7255      0.00000
    425       6.7417      0.00000
    426       6.7996      0.00000
    427       6.8090      0.00000
    428       6.8200      0.00000
    429       6.8550      0.00000
    430       6.8646      0.00000
    431       6.9039      0.00000
    432       6.9182      0.00000
    433       6.9402      0.00000
    434       6.9749      0.00000
    435       7.0054      0.00000
    436       7.0259      0.00000
    437       7.0362      0.00000
    438       7.0730      0.00000
    439       7.0848      0.00000
    440       7.1138      0.00000
    441       7.1395      0.00000
    442       7.1902      0.00000
    443       7.1930      0.00000
    444       7.2336      0.00000
    445       7.2500      0.00000
    446       7.2946      0.00000
    447       7.3230      0.00000
    448       7.3404      0.00000
    449       7.3666      0.00000
    450       7.3897      0.00000
    451       7.4128      0.00000
    452       7.4735      0.00000
    453       7.4984      0.00000
    454       7.5208      0.00000
    455       7.5273      0.00000
    456       7.5598      0.00000
    457       7.5917      0.00000
    458       7.6390      0.00000
    459       7.6827      0.00000
    460       7.6991      0.00000
    461       7.7115      0.00000
    462       7.7371      0.00000
    463       7.7522      0.00000
    464       7.7856      0.00000
    465       7.8261      0.00000
    466       7.8420      0.00000
    467       7.8542      0.00000
    468       7.8764      0.00000
    469       7.9056      0.00000
    470       7.9430      0.00000
    471       7.9490      0.00000
    472       7.9985      0.00000
    473       8.0354      0.00000
    474       8.0509      0.00000
    475       8.0707      0.00000
    476       8.1015      0.00000
    477       8.1182      0.00000
    478       8.1404      0.00000
    479       8.1678      0.00000
    480       8.2202      0.00000
    481       8.2436      0.00000
    482       8.2591      0.00000
    483       8.2920      0.00000
    484       8.3237      0.00000
    485       8.3665      0.00000
    486       8.3763      0.00000
    487       8.4013      0.00000
    488       8.4520      0.00000
    489       8.4704      0.00000
    490       8.5228      0.00000
    491       8.5593      0.00000
    492       8.6251      0.00000
    493       8.6288      0.00000
    494       8.6759      0.00000
    495       8.6872      0.00000
    496       8.7431      0.00000
    497       8.7625      0.00000
    498       8.7768      0.00000
    499       8.8052      0.00000
    500       8.8471      0.00000
    501       8.8599      0.00000
    502       8.8893      0.00000
    503       8.9362      0.00000
    504       8.9432      0.00000
    505       8.9639      0.00000
    506       8.9891      0.00000
    507       9.0189      0.00000
    508       9.0336      0.00000
    509       9.1017      0.00000
    510       9.1394      0.00000
    511       9.1563      0.00000
    512       9.1987      0.00000
    513       9.2175      0.00000
    514       9.2542      0.00000
    515       9.3182      0.00000
    516       9.3335      0.00000
    517       9.3478      0.00000
    518       9.3737      0.00000
    519       9.3960      0.00000
    520       9.4849      0.00000
 Fermi energy:         1.3539872375

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1650      1.00000
      2    -140.1512      1.00000
      3    -139.8456      1.00000
      4    -139.7640      1.00000
      5    -138.3424      1.00000
      6    -137.8833      1.00000
      7    -137.6398      1.00000
      8    -137.6159      1.00000
      9    -113.2242      1.00000
     10    -106.8267      1.00000
     11    -106.8219      1.00000
     12    -106.8072      1.00000
     13    -106.6891      1.00000
     14    -106.6866      1.00000
     15    -106.6286      1.00000
     16    -106.4991      1.00000
     17    -106.4643      1.00000
     18    -106.3491      1.00000
     19    -106.2509      1.00000
     20    -106.1683      1.00000
     21    -106.1530      1.00000
     22    -105.5797      1.00000
     23    -105.5737      1.00000
     24     -94.4150      1.00000
     25     -94.4010      1.00000
     26     -94.3980      1.00000
     27     -94.3859      1.00000
     28     -94.3336      1.00000
     29     -94.3201      1.00000
     30     -94.0876      1.00000
     31     -94.0759      1.00000
     32     -94.0287      1.00000
     33     -94.0053      1.00000
     34     -93.9953      1.00000
     35     -93.9441      1.00000
     36     -92.5820      1.00000
     37     -92.5577      1.00000
     38     -92.5373      1.00000
     39     -92.1294      1.00000
     40     -92.0895      1.00000
     41     -92.0733      1.00000
     42     -91.8980      1.00000
     43     -91.8744      1.00000
     44     -91.8373      1.00000
     45     -91.8275      1.00000
     46     -91.8135      1.00000
     47     -91.8041      1.00000
     48     -69.1580      1.00000
     49     -69.1184      1.00000
     50     -69.0914      1.00000
     51     -66.5771      1.00000
     52     -66.5616      1.00000
     53     -66.5566      1.00000
     54     -66.5496      1.00000
     55     -66.5455      1.00000
     56     -66.5422      1.00000
     57     -66.5355      1.00000
     58     -66.5321      1.00000
     59     -66.5278      1.00000
     60     -66.4311      1.00000
     61     -66.4288      1.00000
     62     -66.4214      1.00000
     63     -66.4181      1.00000
     64     -66.4012      1.00000
     65     -66.4006      1.00000
     66     -66.3826      1.00000
     67     -66.3603      1.00000
     68     -66.3290      1.00000
     69     -66.2562      1.00000
     70     -66.2313      1.00000
     71     -66.2194      1.00000
     72     -66.2043      1.00000
     73     -66.1981      1.00000
     74     -66.1566      1.00000
     75     -66.1023      1.00000
     76     -66.0863      1.00000
     77     -66.0452      1.00000
     78     -66.0062      1.00000
     79     -65.9903      1.00000
     80     -65.9439      1.00000
     81     -65.9240      1.00000
     82     -65.9087      1.00000
     83     -65.9013      1.00000
     84     -65.8875      1.00000
     85     -65.8652      1.00000
     86     -65.8495      1.00000
     87     -65.3500      1.00000
     88     -65.3431      1.00000
     89     -65.3116      1.00000
     90     -65.3055      1.00000
     91     -65.2615      1.00000
     92     -65.2566      1.00000
     93     -25.6652      1.00000
     94     -25.3502      1.00000
     95     -24.9445      1.00000
     96     -24.9358      1.00000
     97     -24.9190      1.00000
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    172     -12.1127      1.00000
    173     -12.0643      1.00000
    174     -12.0405      1.00000
    175     -11.7761      1.00000
    176     -11.7709      1.00000
    177     -11.7480      1.00000
    178     -11.4902      1.00000
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    180     -10.8058      1.00000
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    182     -10.7294      1.00000
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    186     -10.2376      1.00000
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    188     -10.1185      1.00000
    189     -10.0152      1.00000
    190      -9.9781      1.00000
    191      -9.9069      1.00000
    192      -9.8598      1.00000
    193      -9.7502      1.00000
    194      -9.7259      1.00000
    195      -9.6850      1.00000
    196      -9.5379      1.00000
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    198      -9.4812      1.00000
    199      -9.3639      1.00000
    200      -9.3198      1.00000
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    202      -9.2337      1.00000
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    208      -8.8853      1.00000
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    210      -8.8413      1.00000
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    213      -8.7605      1.00000
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    220      -8.4213      1.00000
    221      -8.4093      1.00000
    222      -8.3634      1.00000
    223      -8.2513      1.00000
    224      -8.2019      1.00000
    225      -7.9405      1.00000
    226      -7.8610      1.00000
    227      -7.6163      1.00000
    228      -7.5968      1.00000
    229      -7.4159      1.00000
    230      -7.3725      1.00000
    231      -7.3365      1.00000
    232      -7.3052      1.00000
    233      -7.1651      1.00000
    234      -7.1212      1.00000
    235      -7.0891      1.00000
    236      -7.0292      1.00000
    237      -6.9723      1.00000
    238      -6.9667      1.00000
    239      -6.8285      1.00000
    240      -6.7976      1.00000
    241      -6.7119      1.00000
    242      -6.6962      1.00000
    243      -6.6555      1.00000
    244      -6.6004      1.00000
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    246      -6.5462      1.00000
    247      -6.5443      1.00000
    248      -6.5126      1.00000
    249      -6.5072      1.00000
    250      -6.4773      1.00000
    251      -6.4658      1.00000
    252      -6.4529      1.00000
    253      -6.4094      1.00000
    254      -6.3838      1.00000
    255      -6.3707      1.00000
    256      -6.3528      1.00000
    257      -6.3337      1.00000
    258      -6.3026      1.00000
    259      -6.2816      1.00000
    260      -6.2440      1.00000
    261      -6.2131      1.00000
    262      -6.1479      1.00000
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    266      -5.9576      1.00000
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    268      -5.8642      1.00000
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    272      -5.8062      1.00000
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    280      -5.4798      1.00000
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    283      -5.4155      1.00000
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    287      -5.3228      1.00000
    288      -5.3071      1.00000
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    290      -5.2606      1.00000
    291      -5.2531      1.00000
    292      -5.2284      1.00000
    293      -5.2012      1.00000
    294      -5.1784      1.00000
    295      -5.1433      1.00000
    296      -5.1343      1.00000
    297      -5.1176      1.00000
    298      -5.0967      1.00000
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    300      -5.0820      1.00000
    301      -5.0707      1.00000
    302      -5.0379      1.00000
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    304      -5.0127      1.00000
    305      -5.0010      1.00000
    306      -4.9720      1.00000
    307      -4.9338      1.00000
    308      -4.9255      1.00000
    309      -4.8859      1.00000
    310      -4.8409      1.00000
    311      -4.8199      1.00000
    312      -4.7739      1.00000
    313      -4.7550      1.00000
    314      -4.6893      1.00000
    315      -4.6621      1.00000
    316      -4.6405      1.00000
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    324      -4.3355      1.00000
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    326      -4.2807      1.00000
    327      -4.2616      1.00000
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    329      -4.2100      1.00000
    330      -4.1870      1.00000
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    332      -4.1407      1.00000
    333      -4.1153      1.00000
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    335      -4.0620      1.00000
    336      -4.0257      1.00000
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    338      -4.0045      1.00000
    339      -3.9830      1.00000
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    365      -3.3475      1.00000
    366      -3.3165      1.00000
    367      -3.2892      1.00000
    368      -3.2341      1.00000
    369      -3.2037      1.00000
    370      -3.1538      1.00000
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    372      -2.9074      1.00000
    373      -2.8553      1.00000
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    375      -2.6544      1.00000
    376      -2.6019      1.00000
    377      -2.5983      1.00000
    378      -2.5182      1.00000
    379      -2.1973      1.00000
    380      -2.1256      1.00000
    381       0.2608      1.00000
    382       0.2870      1.00000
    383       0.3077      1.00000
    384       0.3427      1.00000
    385       0.5451      1.00000
    386       2.5242      0.00000
    387       3.4448      0.00000
    388       4.0778      0.00000
    389       4.1711      0.00000
    390       4.5623      0.00000
    391       4.6804      0.00000
    392       4.7447      0.00000
    393       4.7900      0.00000
    394       4.9082      0.00000
    395       5.0904      0.00000
    396       5.2164      0.00000
    397       5.2829      0.00000
    398       5.3327      0.00000
    399       5.3705      0.00000
    400       5.3908      0.00000
    401       5.5162      0.00000
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    403       5.6027      0.00000
    404       5.6140      0.00000
    405       5.6772      0.00000
    406       5.7611      0.00000
    407       5.9601      0.00000
    408       6.0609      0.00000
    409       6.1158      0.00000
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    411       6.1709      0.00000
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    413       6.2870      0.00000
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    416       6.4468      0.00000
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    418       6.5030      0.00000
    419       6.5625      0.00000
    420       6.5786      0.00000
    421       6.5883      0.00000
    422       6.6368      0.00000
    423       6.7032      0.00000
    424       6.7331      0.00000
    425       6.7601      0.00000
    426       6.8049      0.00000
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    428       6.8385      0.00000
    429       6.8671      0.00000
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    431       6.9296      0.00000
    432       6.9376      0.00000
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    435       7.0123      0.00000
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    450       7.4205      0.00000
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    454       7.5322      0.00000
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    480       8.2326      0.00000
    481       8.2515      0.00000
    482       8.2683      0.00000
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    485       8.3743      0.00000
    486       8.3848      0.00000
    487       8.4139      0.00000
    488       8.4712      0.00000
    489       8.4887      0.00000
    490       8.5303      0.00000
    491       8.5653      0.00000
    492       8.6320      0.00000
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    510       9.1510      0.00000
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    512       9.2105      0.00000
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    518       9.3802      0.00000
    519       9.4075      0.00000
    520       9.5113      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.976  15.926 -16.228   0.016   0.007  -0.023   0.015   0.006
 15.926   3.732  -6.565  -0.010  -0.000   0.006  -0.010   0.000
-16.228  -6.565  15.478   0.014  -0.002  -0.009   0.004  -0.001
  0.016  -0.010   0.014 -72.779  -0.018  -0.012 -63.460  -0.015
  0.007  -0.000  -0.002  -0.018 -72.824   0.002  -0.015 -63.500
 -0.023   0.006  -0.009  -0.012   0.002 -72.803  -0.010   0.002
  0.015  -0.010   0.004 -63.460  -0.015  -0.010 -55.389  -0.013
  0.006   0.000  -0.001  -0.015 -63.500   0.002  -0.013 -55.423
 -0.020   0.006  -0.006  -0.010   0.002 -63.481  -0.008   0.002
  0.043   0.015  -0.055   8.857  -0.006  -0.006   5.238  -0.003
 -0.000  -0.002   0.007  -0.006   8.842  -0.001  -0.003   5.236
 -0.024  -0.004   0.011  -0.006  -0.001   8.852   0.000  -0.002
 -0.015   0.001  -0.038  -0.020  -0.002   0.020  -0.015  -0.002
 -0.020   0.002  -0.015   0.008   0.023  -0.002   0.008   0.020
 -0.022   0.002  -0.024  -0.011   0.005   0.011  -0.007   0.004
  0.003   0.001   0.005  -0.002  -0.021   0.006  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.020  -0.017  -0.001
 -0.006  -0.010   0.062   0.030  -0.003  -0.026   0.024  -0.002
  0.010  -0.005   0.024   0.002  -0.018  -0.003   0.001  -0.019
  0.007  -0.007   0.039   0.020  -0.007  -0.014   0.018  -0.005
  0.002   0.001  -0.012  -0.003   0.015  -0.003  -0.002   0.014
 -0.001  -0.006   0.038   0.027  -0.003   0.010   0.025  -0.002
  0.017   0.027  -0.012  -0.035   0.007   0.035  -0.034   0.007
 -0.002   0.011  -0.007  -0.012   0.019   0.007  -0.013   0.016
  0.003   0.018  -0.010  -0.030   0.006   0.015  -0.029   0.006
 -0.006  -0.006   0.003   0.007  -0.010  -0.002   0.007  -0.008
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.034   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.004  -0.001   0.010   0.000  -0.004   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.000   0.014   0.001   0.019   0.014   0.001
  0.006   0.005  -0.001   0.012   0.012   0.004   0.009   0.012
 -0.007  -0.008  -0.000  -0.003   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.016
  0.003   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.001   0.010  -0.010  -0.002   0.010
  0.008   0.010   0.001   0.023  -0.009  -0.008   0.016  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.941  15.895 -16.233  -0.000   0.010  -0.013  -0.002   0.009
 15.895   3.755  -6.494   0.000  -0.002   0.000   0.001  -0.002
-16.233  -6.494  15.889  -0.033   0.006   0.016  -0.020   0.004
 -0.000   0.000  -0.033 -72.730  -0.006   0.012 -63.414  -0.009
  0.010  -0.002   0.006  -0.006 -72.735   0.002  -0.009 -63.434
 -0.013   0.000   0.016   0.012   0.002 -72.725   0.002   0.004
 -0.002   0.001  -0.020 -63.414  -0.009   0.002 -55.343  -0.010
  0.009  -0.002   0.004  -0.009 -63.434   0.004  -0.010 -55.370
 -0.010  -0.001   0.008   0.002   0.004 -63.421  -0.005   0.004
 -0.012  -0.004   0.040   8.772   0.029   0.085   5.158   0.033
  0.010   0.002  -0.006   0.029   8.909  -0.015   0.033   5.310
  0.006   0.006  -0.033   0.085  -0.015   8.877   0.093  -0.017
  0.007  -0.044   0.051  -0.005  -0.005   0.014  -0.005  -0.004
 -0.009  -0.016   0.019   0.014   0.024  -0.005   0.012   0.024
 -0.008  -0.026   0.031  -0.001   0.002   0.005  -0.002   0.001
  0.004   0.008  -0.009  -0.005  -0.020   0.007  -0.004  -0.019
 -0.001  -0.027   0.032  -0.012  -0.003  -0.025  -0.013  -0.003
 -0.072   0.022   0.096   0.001   0.002  -0.008   0.002   0.001
 -0.017   0.007   0.035  -0.009  -0.011   0.002  -0.008  -0.009
 -0.034   0.012   0.059   0.001  -0.005  -0.003   0.001  -0.005
  0.010  -0.004  -0.019   0.002   0.010  -0.007   0.001   0.007
 -0.040   0.014   0.059   0.004   0.001   0.013   0.004   0.001
  0.131   0.056  -0.025   0.021  -0.000  -0.024   0.021   0.000
  0.043   0.022  -0.012   0.009  -0.024  -0.000   0.007  -0.026
  0.073   0.035  -0.017   0.017   0.010  -0.010   0.016   0.010
 -0.023  -0.011   0.006  -0.000   0.013   0.008   0.000   0.015
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.029   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.012   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.014  -0.001   0.008   0.020  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.054   0.003  -0.026   0.059   0.007
  0.005   0.001   0.002  -0.030   0.019   0.015  -0.031   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.027  -0.003
  0.004   0.001   0.002  -0.026   0.013   0.005  -0.028   0.018
  0.006  -0.003   0.007  -0.081   0.014   0.049  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.006   1.110  -0.001  -0.134   0.001   0.020   0.143  -0.001  -0.021  -0.005   0.000   0.001   0.204   0.085   0.131  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.134   0.002   2.520  -0.096  -0.275  -0.572   0.102   0.293   0.016  -0.003  -0.007   0.059   0.052   0.060  -0.031
  0.000   0.001  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.049  -0.003   0.003   0.001  -0.039   0.036  -0.038  -0.039
  0.000   0.020  -0.001  -0.275   0.047   2.177   0.293  -0.049  -0.207  -0.007   0.001   0.007  -0.053  -0.028  -0.014   0.008
  0.000   0.143  -0.002  -0.572   0.102   0.293   0.632  -0.109  -0.313  -0.016   0.003   0.008  -0.064  -0.057  -0.066   0.034
 -0.000  -0.001   0.000   0.102  -0.057  -0.049  -0.109   0.084   0.052   0.003  -0.002  -0.001   0.042  -0.040   0.041   0.043
 -0.000  -0.021   0.001   0.293  -0.049  -0.207  -0.313   0.052   0.244   0.008  -0.001  -0.006   0.058   0.031   0.015  -0.009
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.016   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.204  -0.000   0.059  -0.039  -0.053  -0.064   0.042   0.058   0.002  -0.001  -0.001   1.953  -0.016  -0.032   0.008
  0.000   0.085  -0.000   0.052   0.036  -0.028  -0.057  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.131  -0.000   0.060  -0.038  -0.014  -0.066   0.041   0.015   0.002  -0.001  -0.000  -0.032  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.039   0.008   0.034   0.043  -0.009  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.028  -0.061  -0.042   0.030   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.037   0.007   0.024   0.040  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.007  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.006  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.011   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000   0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.001   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.013   0.020  -0.004  -0.010  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.706  -0.001  -0.380   0.057   0.184   0.415  -0.063  -0.201  -0.012   0.002   0.006  -0.195  -0.073  -0.121   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.380   0.001   0.186  -0.028  -0.084  -0.210   0.033   0.098   0.005  -0.001  -0.002   0.089   0.033   0.071  -0.012
  0.000   0.057  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.184  -0.000  -0.084   0.013   0.049   0.098  -0.015  -0.054  -0.002   0.000   0.001  -0.083  -0.012  -0.033   0.013
  0.000   0.415  -0.001  -0.210   0.033   0.098   0.236  -0.038  -0.113  -0.007   0.001   0.003  -0.097  -0.036  -0.078   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.015  -0.038   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.030
 -0.000  -0.201   0.001   0.098  -0.015  -0.054  -0.113   0.018   0.059   0.003  -0.001  -0.002   0.090   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.195   0.001   0.089  -0.012  -0.083  -0.097   0.013   0.090   0.003  -0.000  -0.003   0.041   0.017   0.029  -0.008
 -0.000  -0.073   0.001   0.033  -0.056  -0.012  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.121   0.001   0.071   0.002  -0.033  -0.078  -0.002   0.036   0.003   0.000  -0.001   0.029   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.030  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.118   0.001   0.093  -0.007   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.000  -0.004   0.000  -0.001  -0.002   0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.005  -0.000
  0.000   0.002  -0.000  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2724: real time      0.2731
    STRESS:  cpu time      2.8122: real time      2.8196
    FORCOR:  cpu time      0.4279: real time      0.4290
    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   965.69742   965.69742   965.69742
  Ewald   -1110.62073  -196.51091 -2614.02532  1058.09088   155.59314   468.72461
  Hartree 22046.15240 22809.20774 20687.87192  1021.94221   128.66091   422.49104
  E(xc)   -4580.82213 -4580.93363 -4580.06530     0.27268    -0.17396     0.29717
  Local  -36295.26156-37967.39215-33436.91084 -2087.57190  -280.40455  -889.04932
  n-local   426.41272   429.30091   415.74444    -1.45954     9.49490     1.62484
  augment  3760.40646  3759.16050  3762.03818     2.14364    -0.30374     0.47941
  Kinetic 14787.18827 14780.35668 14798.65111     6.51587   -12.87458    -4.52847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.84715    -1.11343    -0.99839    -0.06615    -0.00787     0.03928
  in kB      -0.57261    -0.75260    -0.67483    -0.04471    -0.00532     0.02655
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.35
      direct lattice vectors                 reciprocal lattice vectors
    13.755062543  0.082587176  0.009389270     0.072449608  0.041821873 -0.000302091
    -6.810731124 11.798886302  0.055378630    -0.000506812  0.084463395 -0.000465050
     0.014379441  0.080226303 14.555200850    -0.000044808 -0.000348339  0.068705929

  length of vectors
    13.755313677 13.623613442 14.555429050     0.083654683  0.084466196  0.068706826


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.437E+03   -.123E+04 0.843E+03 -.436E+03   0.295E+01 -.700E+01 -.325E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.376E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.568E+01 -.798E+01 -.254E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.844E+01 0.207E+01
   -.157E+02 -.210E+03 0.278E+03   0.136E+02 0.205E+03 -.281E+03   0.203E+01 0.503E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.172E+03 0.404E+03   -.104E+03 -.178E+03 -.404E+03   0.141E+01 0.576E+01 -.319E-02
   -.302E+03 0.877E+02 -.260E+03   0.305E+03 -.820E+02 0.257E+03   -.279E+01 -.571E+01 0.252E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.305E+01 -.775E+01 0.172E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.557E+00 0.146E+01 -.851E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.430E+00 0.281E+00 -.987E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.371E+01
   -.283E+03 0.383E+02 -.127E+03   0.283E+03 -.384E+02 0.127E+03   0.182E+00 0.507E-01 0.775E+00
   0.759E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.244E+01
   0.186E+03 0.109E+03 -.835E+02   -.186E+03 -.108E+03 0.826E+02   -.713E+00 -.152E+01 0.822E+00
   -.199E+02 0.288E+03 0.113E+03   0.141E+02 -.286E+03 -.116E+03   0.579E+01 -.223E+01 0.294E+01
   -.245E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.910E+02   -.364E+01 0.321E+01 -.797E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.144E+03 -.270E+03   -.254E+01 0.817E+00 -.754E+01
   -.875E+01 0.358E+03 0.267E+03   0.747E+01 -.351E+03 -.268E+03   0.125E+01 -.669E+01 0.293E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.194E+01 0.835E+01 -.142E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.276E+01 -.851E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.200E+03   -.586E+01 0.198E+01 -.326E+01
   0.111E+03 0.353E+03 -.372E+03   -.113E+03 -.348E+03 0.369E+03   0.174E+01 -.484E+01 0.335E+01
   -.547E+01 -.901E+02 -.629E+02   0.537E+01 0.906E+02 0.631E+02   0.117E+00 -.615E+00 -.246E+00
   -.153E+02 -.128E+03 -.123E+03   0.155E+02 0.126E+03 0.127E+03   -.229E+00 0.150E+01 -.457E+01
   0.148E+03 0.371E+02 -.106E+03   -.152E+03 -.376E+02 0.103E+03   0.351E+01 0.484E+00 0.277E+01
   0.133E+03 0.378E+02 -.825E+02   -.135E+03 -.366E+02 0.784E+02   0.196E+01 -.130E+01 0.420E+01
   0.814E+02 -.284E+02 -.395E+02   -.799E+02 0.303E+02 0.365E+02   -.160E+01 -.198E+01 0.311E+01
   -.816E+02 -.149E+03 -.149E+03   0.828E+02 0.149E+03 0.154E+03   -.128E+01 0.133E+00 -.496E+01
   -.972E+02 0.772E+02 -.668E+02   0.964E+02 -.769E+02 0.664E+02   0.768E+00 -.268E+00 0.391E+00
   0.267E+02 0.157E+03 0.261E+02   -.282E+02 -.156E+03 -.302E+02   0.149E+01 -.106E+01 0.430E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.246E+01 0.190E+01 -.400E+01
   0.132E+02 0.121E+03 0.127E+03   -.131E+02 -.120E+03 -.131E+03   -.439E-01 -.144E+01 0.475E+01
   0.197E+02 0.103E+03 0.876E+02   -.198E+02 -.103E+03 -.878E+02   0.131E+00 0.542E+00 0.196E+00
   -.155E+03 -.403E+02 0.111E+03   0.159E+03 0.408E+02 -.108E+03   -.334E+01 -.451E+00 -.269E+01
   0.946E+02 -.714E+02 0.871E+02   -.942E+02 0.711E+02 -.868E+02   -.452E+00 0.367E+00 -.307E+00
   -.106E+03 0.120E+02 0.699E+02   0.104E+03 -.139E+02 -.673E+02   0.177E+01 0.197E+01 -.269E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.444E+02 0.227E+03   -.277E+01 0.250E+02 -.153E+02
   -.131E+03 0.459E+01 -.293E+03   0.132E+03 -.333E+02 0.309E+03   -.709E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.247E+02 0.202E+03   0.244E+03 0.260E+02 -.209E+03   -.214E+02 -.132E+01 0.687E+01
   0.160E+03 -.225E+02 0.119E+03   -.164E+03 0.504E+02 -.132E+03   0.359E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.137E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.323E+00
   0.293E+02 -.215E+03 -.250E+03   -.842E+01 0.232E+03 0.270E+03   -.209E+02 -.176E+02 -.201E+02
   0.167E+03 -.171E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.732E+01 0.310E+03   -.130E+03 0.358E+02 -.327E+03   0.331E+00 -.286E+02 0.171E+02
   -.236E+03 0.448E+02 -.358E+03   0.241E+03 -.717E+02 0.375E+03   -.495E+01 0.270E+02 -.175E+02
   -.251E+03 0.710E+02 0.143E+03   0.271E+03 -.690E+02 -.140E+03   -.205E+02 -.200E+01 -.315E+01
   0.207E+03 -.259E+02 -.180E+03   -.227E+03 0.234E+02 0.182E+03   0.192E+02 0.254E+01 -.158E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.206E+02
   0.245E+03 0.218E+02 -.259E+03   -.266E+03 -.229E+02 0.266E+03   0.213E+02 0.115E+01 -.757E+01
   -.428E+02 0.204E+03 0.270E+03   0.219E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.869E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.138E+00
   -.226E+03 0.128E+03 0.356E+03   0.218E+03 -.141E+03 -.382E+03   0.781E+01 0.125E+02 0.261E+02
   -.170E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.720E+01
   -.172E+03 -.312E+03 0.467E+02   0.164E+03 0.345E+03 -.412E+02   0.765E+01 -.331E+02 -.546E+01
   0.408E+03 -.580E+02 -.151E+02   -.435E+03 0.442E+02 0.289E+02   0.278E+02 0.139E+02 -.138E+02
   -.200E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.442E+02   0.171E+03 0.403E+03 -.453E+02   0.142E+02 -.314E+02 0.114E+01
   0.387E+03 -.199E+03 -.137E+02   -.415E+03 0.198E+03 0.294E+02   0.274E+02 0.769E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.912E+01 0.100E+02 -.113E+02
   0.301E+03 -.288E+03 0.556E+02   -.330E+03 0.289E+03 -.404E+02   0.292E+02 -.703E+00 -.153E+02
   -.553E+02 0.273E+03 0.532E+02   0.752E+02 -.275E+03 -.388E+02   -.200E+02 0.177E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.384E+02   0.426E+03 -.206E+03 0.270E+02   -.308E+02 -.257E+01 0.114E+02
   0.183E+03 -.848E+02 0.223E+03   -.192E+03 0.904E+02 -.233E+03   0.978E+01 -.570E+01 0.977E+01
   0.609E+02 -.290E+03 -.216E+02   -.815E+02 0.295E+03 0.574E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.567E+02 0.276E+02   0.423E+03 -.424E+02 -.410E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.101E+02   0.409E+03 -.196E+03 -.677E+01   -.268E+02 0.373E+00 0.169E+02
   0.134E+03 0.385E+03 -.194E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.313E+02 0.787E+00
   0.191E+03 0.291E+03 -.826E+02   -.184E+03 -.322E+03 0.757E+02   -.681E+01 0.311E+02 0.698E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.383E+02   -.846E+01 0.337E+02 0.379E+01
   0.885E+02 -.104E+03 -.301E+03   -.674E+02 0.110E+03 0.325E+03   -.212E+02 -.608E+01 -.244E+02
   0.473E+02 -.238E+03 -.344E+03   -.239E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.859E+02 0.338E+03   0.115E+02 -.209E+02 -.180E+02
   -.964E+01 0.280E+03 0.266E+03   -.144E+02 -.294E+03 -.291E+03   0.241E+02 0.137E+02 0.243E+02
   -.116E+03 -.153E+03 0.208E+03   0.131E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.161E+02 -.206E+02 -.111E+02
   -.657E+02 0.136E+03 0.331E+03   0.435E+02 -.142E+03 -.354E+03   0.223E+02 0.596E+01 0.231E+02
   0.121E+03 0.985E+02 -.182E+03   -.142E+03 -.840E+02 0.192E+03   0.205E+02 -.146E+02 -.992E+01
   -.138E+03 -.118E+03 0.220E+03   0.158E+03 0.103E+03 -.231E+03   -.200E+02 0.149E+02 0.108E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.897E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.187E+02 -.272E+03 -.361E+03   0.527E+01 0.287E+03 0.385E+03   -.241E+02 -.154E+02 -.237E+02
   -.492E+02 0.236E+03 0.369E+03   0.264E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.219E+02
   0.242E+03 -.998E+02 0.379E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.717E+02 -.378E+03   0.208E+03 -.698E+02 0.398E+03   -.995E+01 -.190E+01 -.195E+02
   0.501E+02 -.267E+02 0.551E+03   -.586E+02 0.258E+02 -.576E+03   0.845E+01 0.845E+00 0.248E+02
   0.178E+03 -.139E+02 0.305E+03   -.173E+03 0.333E+02 -.328E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.321E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.187E+01 0.210E+02 -.242E+02
   -.230E+03 0.955E+02 -.419E+03   0.243E+03 -.936E+02 0.441E+03   -.126E+02 -.188E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.466E+02   0.334E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.605E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.859E+02   -.146E+03 -.297E+03 0.599E+02   -.221E-01 0.167E+02 0.261E+02
   -.502E+03 0.410E+02 0.389E+02   0.525E+03 -.465E+02 -.462E+02   -.229E+02 0.550E+01 0.730E+01
   0.165E+03 0.365E+03 -.246E+01   -.169E+03 -.391E+03 -.216E+02   0.378E+01 0.264E+02 0.242E+02
   0.839E+02 0.278E+03 0.114E+02   -.843E+02 -.303E+03 -.336E+02   0.439E+00 0.252E+02 0.222E+02
   -.373E+03 0.755E+02 -.731E+02   0.398E+03 -.836E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.400E+03 0.671E+02 0.100E+03   0.417E+03 -.721E+02 -.108E+03   -.172E+02 0.502E+01 0.708E+01
   -.466E+02 -.276E+03 -.209E+03   0.473E+02 0.285E+03 0.202E+03   -.724E+00 -.854E+01 0.787E+01
   0.431E+03 -.578E+02 -.119E+03   -.449E+03 0.625E+02 0.126E+03   0.182E+02 -.476E+01 -.711E+01
   -.869E+02 0.317E+03 0.149E+03   0.869E+02 -.334E+03 -.140E+03   -.972E-02 0.172E+02 -.817E+01
   0.311E+03 0.179E+03 -.118E+03   -.327E+03 -.174E+03 0.125E+03   0.165E+02 -.442E+01 -.755E+01
   0.377E+03 -.801E+02 0.106E+03   -.403E+03 0.884E+02 -.875E+02   0.256E+02 -.829E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.770E+02   -.506E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.200E+03   -.450E+01 0.140E+02 -.770E+01
   -.174E+03 -.351E+03 -.136E+02   0.179E+03 0.376E+03 0.371E+02   -.508E+01 -.259E+02 -.236E+02
   -.998E+02 -.272E+03 0.551E+02   0.100E+03 0.296E+03 -.326E+02   -.700E+00 -.237E+02 -.226E+02
   -.149E+03 -.277E+03 0.660E+02   0.149E+03 0.293E+03 -.400E+02   0.225E+00 -.157E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.380E+01 0.338E+01   -.179E-11 -.853E-12 0.625E-12   -.114E+02 0.389E+01 -.336E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23341      6.28156      4.44596        -0.039359     -0.112349      0.114927
      1.53751      5.25796     11.29296        -0.001637      0.015828     -0.023330
      8.42887      1.31473      6.39975         0.001917      0.024367     -0.026324
     -1.48038     10.66103      8.21516        -0.034106      0.004073      0.012803
      5.44090      6.71001      3.31385        -0.002373     -0.021258     -0.013275
     -3.00207      8.00956      8.10537         0.005704      0.010584      0.000951
      3.85318      4.13314      3.33052         0.020759      0.026847     -0.022389
      3.19066      7.87843     11.26160        -0.001499     -0.018195     -0.005644
      9.95373      3.95259      6.53023        -0.025797     -0.016258      0.018884
     -3.66161     11.85971     13.07641        -0.012236      0.002919      0.012626
     -1.52351      2.75847     12.98859         0.007401     -0.013844     -0.004335
      5.38430      9.18304     13.16890         0.016208      0.018657      0.025562
     -5.23343      9.16535      1.63905        -0.014616      0.000605     -0.002511
      1.57480      2.76002      1.50445        -0.026085     -0.033671      0.005732
     10.62375      0.11259      1.54010        -0.000306     -0.022193     -0.020668
     -1.51001      5.27576      8.15329        -0.025702     -0.004962     -0.008645
      3.16749      7.85182      8.20478         0.021523      0.003070     -0.033456
     10.00707      3.93224      3.36857         0.004336      0.032196     -0.029390
      5.34607      1.37700      3.37716        -0.023071      0.034884      0.018343
      1.65919     10.63774     11.22025         0.011241     -0.009085      0.021325
     -3.04140      8.03923     11.25474         0.008643      0.003937      0.010144
      8.47171      6.68749      6.46867         0.003172     -0.007806      0.012884
      3.81247      4.13684      6.42883         0.014899      0.035040     -0.058776
     -1.48892      2.69311      1.63064         0.003634     -0.002490      0.014938
     -1.42700     10.72959     11.34535        -0.006623     -0.002245      0.004746
     -1.47831      5.30497     11.35511        -0.015783     -0.008962      0.026465
      5.37974      1.32278      6.44513        -0.014558     -0.034087     -0.052353
      5.46130      9.19978      1.71233         0.027143      0.026921     -0.032631
      5.43273      6.75737      6.48078        -0.009643     -0.022222      0.014100
     -3.68673     11.81236      1.58302        -0.011110      0.011674      0.000111
      1.53214      5.17209      8.16782         0.015946     -0.015417     -0.002665
      1.58035     10.63835      8.13940         0.008782     -0.014400      0.012621
      8.39944      1.25614      3.25531         0.049168      0.003714      0.020429
      8.46625      9.29079     13.00354        -0.003692      0.009668      0.011168
      8.45367      6.66787      3.26013         0.011383      0.007602     -0.011532
     10.65146      0.17352     13.04394        -0.000270      0.008081      0.020883
      1.53957      2.80043     12.94602        -0.001475      0.002445      0.017433
     11.77663      1.35017      1.94145         0.008350      0.022032      0.012449
     -1.89289      9.32878     11.67189        -0.007236     -0.004479      0.002151
      0.01447      5.49737     11.82905         0.017711     -0.005774     -0.007425
     -1.80917      6.94834      7.94744         0.008292     -0.003771      0.013652
      1.97189      6.60321      7.90931        -0.008633     -0.001947      0.033014
      6.86434      1.59313      6.83014         0.028827      0.006978      0.006118
      4.90063     10.87481     13.13411         0.004913     -0.014051      0.015312
      6.87083      9.58918      2.14043         0.002536     -0.021406      0.008473
     -4.80956     10.62918     12.65297         0.003214     -0.004509     -0.011304
      8.87095      2.65010      2.91184        -0.000127      0.007744     -0.008239
      5.01737      5.33448      6.84715         0.005168     -0.006638     -0.017909
      5.02565      3.04461      3.46068        -0.002430     -0.029396      0.047846
      2.01757      8.98408     11.26503        -0.013977      0.024153     -0.023438
      0.08174     10.38928      7.79437        -0.003750      0.012986     -0.000780
      8.76363      5.01504      6.70406        -0.006417      0.016161     -0.016051
      0.13066      2.45411     12.48455        -0.029029      0.007755     -0.003139
      2.00694      1.05386      1.50239        -0.017074      0.013451     -0.021699
      6.96486      6.47314      2.77898         0.053583      0.029941     -0.015139
     11.39664      3.80288      2.33865         0.000594     -0.002150     -0.000143
     -2.29337     11.78602     12.00135         0.000150      0.000611      0.004265
     -2.08345      4.17858     12.17601         0.019100      0.007249     -0.002623
     11.19267      4.21529      7.48577         0.004305      0.020172      0.017326
      4.42403      7.77257      6.98465        -0.015859     -0.006598      0.006717
      4.86730      0.27235      7.45725         0.004912     -0.010953      0.026297
      4.32621      8.17129     12.33448         0.001176      0.006730      0.010060
      4.92177      8.12194      2.69712        -0.042745      0.013868      0.009067
      4.26296      0.43731      2.43465        -0.002362      0.020392     -0.000525
     -4.22513      7.74501      7.13022        -0.011775     -0.014122     -0.008632
      2.10788      3.90927     12.01504         0.004794      0.002133     -0.002163
      2.68859      3.70786      2.34609         0.033601      0.008192     -0.008083
      2.70083     11.64474     12.15327         0.000160     -0.015727     -0.002651
      9.04837      7.81043      2.45534         0.004853     -0.014742      0.003996
      2.07540     11.68809      7.11535        -0.021978      0.008237     -0.003815
      2.52300      4.16681      7.59678         0.006477      0.019158     -0.017007
     -4.42425      8.17296     12.29772         0.006231      0.002717      0.000711
      9.27661      0.18670      2.63981        -0.005570     -0.004590     -0.002690
     -0.05355      2.83860      2.11319         0.002228     -0.004750     -0.005225
      0.01519     10.94941     11.73421         0.018520     -0.005371     -0.000203
     -2.19574      6.58521     11.69283         0.001047      0.003091     -0.009162
      0.14804      4.91168      7.64298         0.005474     -0.002363      0.007030
      2.34587      9.37964      7.89411         0.005682      0.001461      0.009658
      4.58423      2.57487      6.65495        -0.020550     -0.003995     -0.033743
      7.02137      9.13693     12.56385        -0.012269      0.001393     -0.002928
      4.52159     10.36750      1.86377         0.000616     -0.009313     -0.006852
      2.45945      1.61988     12.76011         0.026087     -0.022964      0.009030
      9.18321      5.39595      2.91315        -0.007841      0.003413      0.014361
      6.81617      7.06178      6.98508         0.006156      0.007750     -0.014671
      6.96581      1.03749      2.83031        -0.030408      0.015445     -0.015858
     -2.38137      9.50050      7.68593        -0.000832      0.005359      0.003698
      2.47291      6.45550     11.68942         0.004419      0.006823     -0.012499
      4.54139      5.52221      2.78149        -0.017094     -0.040025     -0.023446
     11.28570      1.46942     12.55217         0.008556      0.004195     -0.000960
     -4.23899     10.49562      2.11525         0.004283      0.003509      0.011134
      9.33462      2.46103      6.95459        -0.007235      0.014391      0.004627
     -1.56879      2.94843      0.12824         0.005102     -0.015279      0.005746
     -1.55000     10.97469      9.79979         0.002155     -0.009647     -0.005692
     -1.46450      4.95111      9.89690         0.004861     -0.005480     -0.000371
      3.78600      7.71524      9.77798         0.014327     -0.004458     -0.013380
      5.29999      0.75416      5.05024         0.022263     -0.022215     -0.001352
      5.44203      8.62107      0.31285         0.006676     -0.004514      0.005783
     -3.13559     11.61303      0.16480         0.002225     -0.020335     -0.017496
     10.40667      3.80485      4.99918        -0.002601     -0.016227      0.000177
      5.45534      6.87530      4.91934        -0.005853     -0.010348     -0.016535
     -3.47721      8.15335      9.63067         0.005724      0.009710      0.007349
      1.52560      4.91315      9.71194         0.003012     -0.012579      0.010914
      3.25635      4.46074      4.82058        -0.004214      0.015785      0.007739
     10.08177      0.37108     14.45726         0.002077      0.011617      0.010763
      8.58915      9.06948     14.50877        -0.000998      0.022892     -0.001659
      8.48076      1.04682      4.80645        -0.017597      0.023092      0.015036
      1.70172     11.21047      9.53077        -0.010839      0.008542     -0.021353
      1.55325      3.32831     14.36540        -0.008329      0.020883     -0.000841
      8.43187      6.99773      4.72463         0.003265      0.017034     -0.011967
 -----------------------------------------------------------------------------------
    total drift:                               -0.302507      0.091195      0.017694


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88196223 eV

  energy  without entropy=    -1008.88196223  energy(sigma->0) =    -1008.88196223
 
 d Force = 0.1704189E-02[ 0.959E-03, 0.245E-02]  d Energy = 0.1474665E-02 0.230E-03
 d Force =-0.1787020E+01[-0.179E+01,-0.179E+01]  d Ewald  =-0.1897240E+01 0.110E+00


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


    POTLOK:  cpu time      2.3357: real time      2.3415


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


 stress matrix after NEB project (eV)
     -0.84715     -0.06355      0.03928
     -0.06615     -1.11343     -0.00659
      0.03912     -0.00787     -0.99839
  FORCES: max atom, RMS     0.165468    0.031468
  FORCE total and by dimension    0.328539    0.114927
  Stress total and by dimension    1.722137    1.113432


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


    WAVPRE:  cpu time      0.0195: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45393.49 KBytes
  max/ min on nodes  :       1595.95       1004.84

    ORTHCH:  cpu time      0.1682: real time      0.1687
    POTLOK:  cpu time      2.3155: real time      2.3213
    EDDIAG:  cpu time      0.5770: real time      0.5811
     LOOP+:  cpu time    113.4843: real time    113.8395


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.9669: real time      2.9751
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9827

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.8164325E-02  (-0.3596950E+00)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3384416 magnetization       0.0305208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65542.84888197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05220501
  PAW double counting   =     84539.16203648   -91973.14966489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.87388781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87379552 eV

  energy without entropy =    -1008.87379552  energy(sigma->0) =    -1008.87379552


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




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


    TRIAL :  cpu time      3.4007: real time      3.4104
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4024: real time      3.4120

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.6769948E-02  (-0.6769946E-02)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3384416 magnetization       0.0305208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65542.84888197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05220501
  PAW double counting   =     84539.16203648   -91973.14966489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.88065776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88056547 eV

  energy without entropy =    -1008.88056547  energy(sigma->0) =    -1008.88056547


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




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


    TRIAL :  cpu time      3.7385: real time      3.7488
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7395: real time      3.7502

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.8246050E-03  (-0.8246043E-03)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3384416 magnetization       0.0305208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65542.84888197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05220501
  PAW double counting   =     84539.16203648   -91973.14966489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.88148237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88139007 eV

  energy without entropy =    -1008.88139007  energy(sigma->0) =    -1008.88139007


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




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


    TRIAL :  cpu time      2.8136: real time      2.8213
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8151: real time      2.8230

 eigenvalue-minimisations  :  2650
 total energy-change (2. order) :-0.4296328E-04  (-0.4296386E-04)
 number of electron     770.9999860 magnetization       1.0000000
 augmentation part      164.3384416 magnetization       0.0305208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65542.84888197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05220501
  PAW double counting   =     84539.16203648   -91973.14966489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.88152533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88143304 eV

  energy without entropy =    -1008.88143304  energy(sigma->0) =    -1008.88143304


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.3360: real time      2.3426
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1590: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      2.4964: real time      2.5035

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.3021109E-05  (-0.3021228E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3386989 magnetization       0.0309977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65542.84888197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05220501
  PAW double counting   =     84539.16203648   -91973.14966489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.88152835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88143606 eV

  energy without entropy =    -1008.88143606  energy(sigma->0) =    -1008.88143606


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5008: real time      0.5021
    SETDIJ:  cpu time      1.7835: real time      1.7878
    TRIAL :  cpu time      1.9277: real time      1.9331
    CORREC:  cpu time      3.1874: real time      3.1959
    CHARGE:  cpu time      0.1520: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5524: real time      7.5728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010472E-02  (-0.1303095E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3360538 magnetization       0.0310050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65550.24174324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48335386
  PAW double counting   =     84523.67771939   -91957.32483883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.26133538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88244653 eV

  energy without entropy =    -1008.88244653  energy(sigma->0) =    -1008.88244653


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4602
    SETDIJ:  cpu time      1.8516: real time      1.8562
    TRIAL :  cpu time      1.8805: real time      1.8857
    CORREC:  cpu time      3.3651: real time      3.3806
    CHARGE:  cpu time      0.1872: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time      7.7441: real time      7.7726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328631E-03  (-0.3672881E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3356546 magnetization       0.0314629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65549.55814826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45227674
  PAW double counting   =     84523.45023282   -91956.86737906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.14395930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88257939 eV

  energy without entropy =    -1008.88257939  energy(sigma->0) =    -1008.88257939


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5257: real time      0.5283
    SETDIJ:  cpu time      1.8576: real time      1.8624
    TRIAL :  cpu time      2.0059: real time      2.0114
    CORREC:  cpu time      3.3253: real time      3.3340
    CHARGE:  cpu time      0.1740: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.8895: real time      7.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886702E-03  (-0.1761657E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3330760 magnetization       0.0313384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65547.78938462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33444759
  PAW double counting   =     84527.45530767   -91961.18797845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.47975791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88296806 eV

  energy without entropy =    -1008.88296806  energy(sigma->0) =    -1008.88296806


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4885
    SETDIJ:  cpu time      1.8886: real time      1.8933
    TRIAL :  cpu time      1.9101: real time      1.9158
    CORREC:  cpu time      3.3318: real time      3.3405
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7709: real time      7.7920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540661E-03  (-0.1166713E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3288497 magnetization       0.0311203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65547.01408631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28373224
  PAW double counting   =     84529.14982515   -91962.91873889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.16825199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88312213 eV

  energy without entropy =    -1008.88312213  energy(sigma->0) =    -1008.88312213


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




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


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8884: real time      1.8931
    TRIAL :  cpu time      1.8887: real time      1.8940
    CORREC:  cpu time      3.2628: real time      3.2713
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.6622: real time      7.6824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1039412E-03  (-0.1476570E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3250707 magnetization       0.0312093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65546.35161880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24354894
  PAW double counting   =     84530.30080140   -91963.98405649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.87629877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88322607 eV

  energy without entropy =    -1008.88322607  energy(sigma->0) =    -1008.88322607


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4637
    SETDIJ:  cpu time      1.8758: real time      1.8805
    TRIAL :  cpu time      2.0016: real time      2.0073
    CORREC:  cpu time      3.2724: real time      3.2818
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.7652: real time      7.7868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462723E-03  (-0.8732498E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3222911 magnetization       0.0314195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65546.07016709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22123531
  PAW double counting   =     84531.66470494   -91965.38127848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.10226470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88337234 eV

  energy without entropy =    -1008.88337234  energy(sigma->0) =    -1008.88337234


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4622
    SETDIJ:  cpu time      1.8586: real time      1.8632
    TRIAL :  cpu time      2.0312: real time      2.0369
    CORREC:  cpu time      3.4089: real time      3.4178
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.9237: real time      7.9446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141168E-03  (-0.2564595E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3340554 magnetization       0.0321442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.52189846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19413807
  PAW double counting   =     84531.86233269   -91965.44937212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.75308431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88348646 eV

  energy without entropy =    -1008.88348646  energy(sigma->0) =    -1008.88348646


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4954: real time      0.4965
    SETDIJ:  cpu time      1.8712: real time      1.8758
    TRIAL :  cpu time      1.9369: real time      1.9425
    CORREC:  cpu time      3.4064: real time      3.4152
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.8634: real time      7.8842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1551419E-03  (-0.3885533E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3345803 magnetization       0.0318830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.03776675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16901031
  PAW double counting   =     84531.75508993   -91965.80946871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.74459377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88333132 eV

  energy without entropy =    -1008.88333132  energy(sigma->0) =    -1008.88333132


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4710: real time      0.4722
    SETDIJ:  cpu time      1.8616: real time      1.8662
    TRIAL :  cpu time      1.8907: real time      1.8962
    CORREC:  cpu time      3.2429: real time      3.2522
    CHARGE:  cpu time      0.1522: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6198: real time      7.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3784260E-03  (-0.7284762E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3347172 magnetization       0.0317038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.15399187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17494981
  PAW double counting   =     84531.71844539   -91965.77883691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.62867383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88370974 eV

  energy without entropy =    -1008.88370974  energy(sigma->0) =    -1008.88370974


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4554
    SETDIJ:  cpu time      1.9102: real time      1.9150
    TRIAL :  cpu time      1.9741: real time      1.9796
    CORREC:  cpu time      3.3213: real time      3.3320
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.8135: real time      7.8363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6041407E-04  (-0.2045656E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3350127 magnetization       0.0315851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.20353815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.17819871
  PAW double counting   =     84531.61551685   -91965.64438793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61395730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88377016 eV

  energy without entropy =    -1008.88377016  energy(sigma->0) =    -1008.88377016


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4634
    SETDIJ:  cpu time      1.8630: real time      1.8676
    TRIAL :  cpu time      2.1076: real time      2.1132
    CORREC:  cpu time      3.3811: real time      3.3900
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.9685: real time      7.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6609611E-05  (-0.1673770E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3354547 magnetization       0.0315897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.28756492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18323884
  PAW double counting   =     84531.50138708   -91965.49819331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.56704212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88377677 eV

  energy without entropy =    -1008.88377677  energy(sigma->0) =    -1008.88377677


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8851: real time      1.8898
    TRIAL :  cpu time      1.9108: real time      1.9163
    CORREC:  cpu time      3.2333: real time      3.2417
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6465: real time      7.6665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034854E-04  (-0.1307950E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3356206 magnetization       0.0316004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.39113748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18869928
  PAW double counting   =     84531.45543215   -91965.44844114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.47273760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88378712 eV

  energy without entropy =    -1008.88378712  energy(sigma->0) =    -1008.88378712


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4613
    SETDIJ:  cpu time      1.8538: real time      1.8584
    TRIAL :  cpu time      1.9790: real time      1.9845
    CORREC:  cpu time      3.2975: real time      3.3060
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.7454: real time      7.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867625E-05  (-0.1029574E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361171 magnetization       0.0315813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.44124026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19205740
  PAW double counting   =     84531.36143181   -91965.32886892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.45157468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88379698 eV

  energy without entropy =    -1008.88379698  energy(sigma->0) =    -1008.88379698


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4718
    SETDIJ:  cpu time      1.8468: real time      1.8513
    TRIAL :  cpu time      2.0001: real time      2.0057
    CORREC:  cpu time      3.3706: real time      3.3794
    EDDIAG:  cpu time      0.5739: real time      0.5755
    CHARGE:  cpu time      0.1856: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      8.4485: real time      8.4710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6418282E-05  (-0.9358601E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361439 magnetization       0.0315975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52204012
  Ewald energy   TEWEN  =     -3917.01448405
  -Hartree energ DENC   =    -65545.55009156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19746157
  PAW double counting   =     84531.36545088   -91965.34776629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.33325567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88380340 eV

  energy without entropy =    -1008.88380340  energy(sigma->0) =    -1008.88380340


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


  average scaling for gradient   0.5045


 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 -85.9767       2 -53.8184       3 -54.2232       4 -54.2089       5 -53.8846
       6 -51.6879       7 -52.4061       8 -51.9471       9 -51.7121      10-106.0018
      11-105.8640      12-105.4314      13-105.8607      14-105.5272      15-105.9839
      16-104.7660      17-105.6486      18-105.3339      19-105.8074      20-105.6836
      21-105.3463      22-104.7584      23-106.0110      24 -84.8856      25 -85.5005
      26 -85.2013      27 -86.1333      28 -85.4011      29 -85.2319      30 -85.0529
      31 -85.2491      32 -86.0457      33 -85.5240      34 -84.8724      35 -85.1706
      36 -85.0188      37 -85.4076      38-125.2741      39-125.4934      40-126.2275
      41-123.5177      42-125.3984      43-126.8820      44-125.2514      45-125.5339
      46-125.2763      47-125.5139      48-125.4117      49-124.2959      50-123.9575
      51-126.8285      52-123.5344      53-125.5476      54-125.2734      55-126.1729
      56-125.0334      57-125.5698      58-125.3488      59-123.4662      60-125.3073
      61-126.7900      62-123.8211      63-126.2594      64-125.4259      65-123.4390
      66-126.2330      67-124.1576      68-125.3358      69-125.3166      70-126.7530
      71-125.4283      72-125.0341      73-125.5712      74-125.0800      75-125.5236
      76-125.3318      77-125.0617      78-125.9005      79-126.0927      80-125.0362
      81-125.6330      82-125.6432      83-125.3035      84-125.0371      85-125.5901
      86-125.0844      87-125.0263      88-125.2243      89-125.2635      90-125.2892
      91-125.0991      92-125.2783      93-126.6056      94-125.1716      95-123.8131
      96-125.9448      97-125.4193      98-125.3454      99-123.7013     100-126.3158
     101-123.6662     102-126.2826     103-124.7987     104-125.3062     105-125.2698
     106-126.6342     107-125.9089     108-125.4418     109-125.1507
 
 
 
 E-fermi :   1.7533     XC(G=0):  -6.5199     alpha+bet : -5.9318

 Fermi energy:         1.7532793737

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1714      1.00000
      2    -140.1557      1.00000
      3    -139.8332      1.00000
      4    -139.7647      1.00000
      5    -138.3414      1.00000
      6    -137.8852      1.00000
      7    -137.6463      1.00000
      8    -137.6212      1.00000
      9    -113.3383      1.00000
     10    -106.8355      1.00000
     11    -106.8255      1.00000
     12    -106.8078      1.00000
     13    -106.6878      1.00000
     14    -106.6836      1.00000
     15    -106.6306      1.00000
     16    -106.5050      1.00000
     17    -106.4713      1.00000
     18    -106.3505      1.00000
     19    -106.2546      1.00000
     20    -106.1698      1.00000
     21    -106.1566      1.00000
     22    -105.5897      1.00000
     23    -105.5823      1.00000
     24     -94.4214      1.00000
     25     -94.4057      1.00000
     26     -94.4045      1.00000
     27     -94.3905      1.00000
     28     -94.3401      1.00000
     29     -94.3247      1.00000
     30     -94.0751      1.00000
     31     -94.0631      1.00000
     32     -94.0160      1.00000
     33     -94.0060      1.00000
     34     -93.9960      1.00000
     35     -93.9448      1.00000
     36     -92.5809      1.00000
     37     -92.5564      1.00000
     38     -92.5361      1.00000
     39     -92.1312      1.00000
     40     -92.0914      1.00000
     41     -92.0753      1.00000
     42     -91.9045      1.00000
     43     -91.8797      1.00000
     44     -91.8438      1.00000
     45     -91.8340      1.00000
     46     -91.8189      1.00000
     47     -91.8096      1.00000
     48     -69.2883      1.00000
     49     -69.2448      1.00000
     50     -69.2133      1.00000
     51     -66.5861      1.00000
     52     -66.5655      1.00000
     53     -66.5651      1.00000
     54     -66.5531      1.00000
     55     -66.5462      1.00000
     56     -66.5457      1.00000
     57     -66.5414      1.00000
     58     -66.5360      1.00000
     59     -66.5284      1.00000
     60     -66.4299      1.00000
     61     -66.4258      1.00000
     62     -66.4201      1.00000
     63     -66.4152      1.00000
     64     -66.3998      1.00000
     65     -66.3976      1.00000
     66     -66.3846      1.00000
     67     -66.3623      1.00000
     68     -66.3309      1.00000
     69     -66.2621      1.00000
     70     -66.2372      1.00000
     71     -66.2264      1.00000
     72     -66.2113      1.00000
     73     -66.2040      1.00000
     74     -66.1637      1.00000
     75     -66.1036      1.00000
     76     -66.0876      1.00000
     77     -66.0467      1.00000
     78     -66.0099      1.00000
     79     -65.9940      1.00000
     80     -65.9476      1.00000
     81     -65.9255      1.00000
     82     -65.9122      1.00000
     83     -65.9028      1.00000
     84     -65.8910      1.00000
     85     -65.8667      1.00000
     86     -65.8531      1.00000
     87     -65.3600      1.00000
     88     -65.3517      1.00000
     89     -65.3216      1.00000
     90     -65.3141      1.00000
     91     -65.2715      1.00000
     92     -65.2653      1.00000
     93     -25.6697      1.00000
     94     -25.3549      1.00000
     95     -24.9449      1.00000
     96     -24.9356      1.00000
     97     -24.9170      1.00000
     98     -24.8644      1.00000
     99     -24.6485      1.00000
    100     -24.6173      1.00000
    101     -24.5183      1.00000
    102     -24.4768      1.00000
    103     -24.3406      1.00000
    104     -24.2872      1.00000
    105     -24.1646      1.00000
    106     -24.1457      1.00000
    107     -23.9082      1.00000
    108     -23.3435      1.00000
    109     -23.3041      1.00000
    110     -23.1361      1.00000
    111     -23.1154      1.00000
    112     -22.9553      1.00000
    113     -22.8728      1.00000
    114     -22.8350      1.00000
    115     -22.7033      1.00000
    116     -22.6182      1.00000
    117     -22.5616      1.00000
    118     -22.5441      1.00000
    119     -22.4736      1.00000
    120     -22.4379      1.00000
    121     -22.3597      1.00000
    122     -22.3138      1.00000
    123     -22.2521      1.00000
    124     -22.2374      1.00000
    125     -22.2161      1.00000
    126     -22.2144      1.00000
    127     -22.1907      1.00000
    128     -22.1431      1.00000
    129     -22.1220      1.00000
    130     -22.0568      1.00000
    131     -22.0161      1.00000
    132     -21.9819      1.00000
    133     -21.9693      1.00000
    134     -21.9633      1.00000
    135     -21.9540      1.00000
    136     -21.9371      1.00000
    137     -21.9339      1.00000
    138     -21.9067      1.00000
    139     -21.8903      1.00000
    140     -21.8817      1.00000
    141     -21.8628      1.00000
    142     -21.8441      1.00000
    143     -21.8281      1.00000
    144     -21.7963      1.00000
    145     -21.7862      1.00000
    146     -21.7565      1.00000
    147     -21.7248      1.00000
    148     -21.7157      1.00000
    149     -21.6994      1.00000
    150     -21.6707      1.00000
    151     -21.6500      1.00000
    152     -21.6280      1.00000
    153     -21.2386      1.00000
    154     -20.7329      1.00000
    155     -20.6418      1.00000
    156     -20.5523      1.00000
    157     -20.4463      1.00000
    158     -20.3668      1.00000
    159     -20.0297      1.00000
    160     -19.9949      1.00000
    161     -19.8139      1.00000
    162     -19.7506      1.00000
    163     -19.7126      1.00000
    164     -19.5456      1.00000
    165     -14.0895      1.00000
    166     -13.2852      1.00000
    167     -13.2508      1.00000
    168     -13.1702      1.00000
    169     -13.0065      1.00000
    170     -12.5855      1.00000
    171     -12.1820      1.00000
    172     -12.1116      1.00000
    173     -12.0627      1.00000
    174     -12.0404      1.00000
    175     -11.7766      1.00000
    176     -11.7709      1.00000
    177     -11.7489      1.00000
    178     -11.4901      1.00000
    179     -11.3673      1.00000
    180     -10.8101      1.00000
    181     -10.7699      1.00000
    182     -10.7292      1.00000
    183     -10.6677      1.00000
    184     -10.4509      1.00000
    185     -10.2934      1.00000
    186     -10.2397      1.00000
    187     -10.1601      1.00000
    188     -10.1182      1.00000
    189     -10.0164      1.00000
    190      -9.9791      1.00000
    191      -9.9080      1.00000
    192      -9.8622      1.00000
    193      -9.7495      1.00000
    194      -9.7262      1.00000
    195      -9.6850      1.00000
    196      -9.5398      1.00000
    197      -9.4889      1.00000
    198      -9.4803      1.00000
    199      -9.3651      1.00000
    200      -9.3205      1.00000
    201      -9.2715      1.00000
    202      -9.2356      1.00000
    203      -9.1349      1.00000
    204      -9.1202      1.00000
    205      -9.0475      1.00000
    206      -9.0008      1.00000
    207      -8.9539      1.00000
    208      -8.8854      1.00000
    209      -8.8764      1.00000
    210      -8.8400      1.00000
    211      -8.8132      1.00000
    212      -8.7981      1.00000
    213      -8.7596      1.00000
    214      -8.7472      1.00000
    215      -8.6943      1.00000
    216      -8.6176      1.00000
    217      -8.5547      1.00000
    218      -8.5007      1.00000
    219      -8.4707      1.00000
    220      -8.4242      1.00000
    221      -8.4101      1.00000
    222      -8.3669      1.00000
    223      -8.2507      1.00000
    224      -8.2007      1.00000
    225      -7.9460      1.00000
    226      -7.8774      1.00000
    227      -7.6264      1.00000
    228      -7.5998      1.00000
    229      -7.4194      1.00000
    230      -7.3778      1.00000
    231      -7.3432      1.00000
    232      -7.3102      1.00000
    233      -7.1729      1.00000
    234      -7.1226      1.00000
    235      -7.0951      1.00000
    236      -7.0329      1.00000
    237      -6.9741      1.00000
    238      -6.9693      1.00000
    239      -6.8308      1.00000
    240      -6.7998      1.00000
    241      -6.7235      1.00000
    242      -6.7021      1.00000
    243      -6.6647      1.00000
    244      -6.6068      1.00000
    245      -6.5896      1.00000
    246      -6.5515      1.00000
    247      -6.5465      1.00000
    248      -6.5133      1.00000
    249      -6.5083      1.00000
    250      -6.4788      1.00000
    251      -6.4677      1.00000
    252      -6.4549      1.00000
    253      -6.4137      1.00000
    254      -6.3871      1.00000
    255      -6.3746      1.00000
    256      -6.3517      1.00000
    257      -6.3338      1.00000
    258      -6.3044      1.00000
    259      -6.2823      1.00000
    260      -6.2444      1.00000
    261      -6.2181      1.00000
    262      -6.1523      1.00000
    263      -6.1353      1.00000
    264      -6.0867      1.00000
    265      -6.0686      1.00000
    266      -5.9602      1.00000
    267      -5.9260      1.00000
    268      -5.8663      1.00000
    269      -5.8560      1.00000
    270      -5.8313      1.00000
    271      -5.8203      1.00000
    272      -5.8079      1.00000
    273      -5.7975      1.00000
    274      -5.7768      1.00000
    275      -5.7291      1.00000
    276      -5.6927      1.00000
    277      -5.6809      1.00000
    278      -5.5523      1.00000
    279      -5.4970      1.00000
    280      -5.4834      1.00000
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    415       6.3567      0.00000
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    417       6.4547      0.00000
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    520       9.4729      0.00000
 Fermi energy:         1.7532793737

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1714      1.00000
      2    -140.1557      1.00000
      3    -139.8331      1.00000
      4    -139.7647      1.00000
      5    -138.3413      1.00000
      6    -137.8851      1.00000
      7    -137.6463      1.00000
      8    -137.6212      1.00000
      9    -113.2410      1.00000
     10    -106.8350      1.00000
     11    -106.8255      1.00000
     12    -106.8078      1.00000
     13    -106.6878      1.00000
     14    -106.6836      1.00000
     15    -106.6305      1.00000
     16    -106.5050      1.00000
     17    -106.4713      1.00000
     18    -106.3505      1.00000
     19    -106.2546      1.00000
     20    -106.1698      1.00000
     21    -106.1566      1.00000
     22    -105.5897      1.00000
     23    -105.5823      1.00000
     24     -94.4214      1.00000
     25     -94.4057      1.00000
     26     -94.4045      1.00000
     27     -94.3905      1.00000
     28     -94.3400      1.00000
     29     -94.3247      1.00000
     30     -94.0751      1.00000
     31     -94.0632      1.00000
     32     -94.0162      1.00000
     33     -94.0060      1.00000
     34     -93.9960      1.00000
     35     -93.9448      1.00000
     36     -92.5807      1.00000
     37     -92.5567      1.00000
     38     -92.5362      1.00000
     39     -92.1312      1.00000
     40     -92.0914      1.00000
     41     -92.0753      1.00000
     42     -91.9045      1.00000
     43     -91.8797      1.00000
     44     -91.8438      1.00000
     45     -91.8340      1.00000
     46     -91.8189      1.00000
     47     -91.8096      1.00000
     48     -69.1746      1.00000
     49     -69.1350      1.00000
     50     -69.1071      1.00000
     51     -66.5853      1.00000
     52     -66.5651      1.00000
     53     -66.5649      1.00000
     54     -66.5531      1.00000
     55     -66.5462      1.00000
     56     -66.5457      1.00000
     57     -66.5405      1.00000
     58     -66.5360      1.00000
     59     -66.5284      1.00000
     60     -66.4299      1.00000
     61     -66.4258      1.00000
     62     -66.4201      1.00000
     63     -66.4151      1.00000
     64     -66.3998      1.00000
     65     -66.3976      1.00000
     66     -66.3845      1.00000
     67     -66.3622      1.00000
     68     -66.3308      1.00000
     69     -66.2621      1.00000
     70     -66.2372      1.00000
     71     -66.2264      1.00000
     72     -66.2113      1.00000
     73     -66.2040      1.00000
     74     -66.1636      1.00000
     75     -66.1036      1.00000
     76     -66.0876      1.00000
     77     -66.0467      1.00000
     78     -66.0099      1.00000
     79     -65.9940      1.00000
     80     -65.9476      1.00000
     81     -65.9255      1.00000
     82     -65.9122      1.00000
     83     -65.9028      1.00000
     84     -65.8910      1.00000
     85     -65.8667      1.00000
     86     -65.8531      1.00000
     87     -65.3600      1.00000
     88     -65.3517      1.00000
     89     -65.3216      1.00000
     90     -65.3141      1.00000
     91     -65.2715      1.00000
     92     -65.2652      1.00000
     93     -25.6693      1.00000
     94     -25.3545      1.00000
     95     -24.9446      1.00000
     96     -24.9351      1.00000
     97     -24.9157      1.00000
     98     -24.8643      1.00000
     99     -24.6472      1.00000
    100     -24.6156      1.00000
    101     -24.5174      1.00000
    102     -24.4751      1.00000
    103     -24.3405      1.00000
    104     -24.2872      1.00000
    105     -24.1646      1.00000
    106     -24.1457      1.00000
    107     -23.9081      1.00000
    108     -23.3429      1.00000
    109     -23.3040      1.00000
    110     -23.1330      1.00000
    111     -23.1148      1.00000
    112     -22.9545      1.00000
    113     -22.8727      1.00000
    114     -22.8348      1.00000
    115     -22.7023      1.00000
    116     -22.6173      1.00000
    117     -22.5586      1.00000
    118     -22.5430      1.00000
    119     -22.4725      1.00000
    120     -22.4354      1.00000
    121     -22.3594      1.00000
    122     -22.3137      1.00000
    123     -22.2470      1.00000
    124     -22.2352      1.00000
    125     -22.2149      1.00000
    126     -22.2054      1.00000
    127     -22.1905      1.00000
    128     -22.1429      1.00000
    129     -22.1216      1.00000
    130     -22.0524      1.00000
    131     -22.0155      1.00000
    132     -21.9816      1.00000
    133     -21.9690      1.00000
    134     -21.9632      1.00000
    135     -21.9538      1.00000
    136     -21.9370      1.00000
    137     -21.9334      1.00000
    138     -21.9064      1.00000
    139     -21.8901      1.00000
    140     -21.8781      1.00000
    141     -21.8625      1.00000
    142     -21.8437      1.00000
    143     -21.8279      1.00000
    144     -21.7952      1.00000
    145     -21.7861      1.00000
    146     -21.7551      1.00000
    147     -21.7247      1.00000
    148     -21.7157      1.00000
    149     -21.6993      1.00000
    150     -21.6707      1.00000
    151     -21.6499      1.00000
    152     -21.6280      1.00000
    153     -21.1919      1.00000
    154     -20.7328      1.00000
    155     -20.6051      1.00000
    156     -20.5522      1.00000
    157     -20.4462      1.00000
    158     -20.3623      1.00000
    159     -20.0297      1.00000
    160     -19.9947      1.00000
    161     -19.8138      1.00000
    162     -19.7505      1.00000
    163     -19.7125      1.00000
    164     -19.5456      1.00000
    165     -14.0891      1.00000
    166     -13.2831      1.00000
    167     -13.2505      1.00000
    168     -13.1692      1.00000
    169     -13.0059      1.00000
    170     -12.5848      1.00000
    171     -12.1809      1.00000
    172     -12.1109      1.00000
    173     -12.0619      1.00000
    174     -12.0390      1.00000
    175     -11.7764      1.00000
    176     -11.7703      1.00000
    177     -11.7486      1.00000
    178     -11.4900      1.00000
    179     -11.3671      1.00000
    180     -10.8093      1.00000
    181     -10.7693      1.00000
    182     -10.7278      1.00000
    183     -10.6670      1.00000
    184     -10.4494      1.00000
    185     -10.2915      1.00000
    186     -10.2385      1.00000
    187     -10.1589      1.00000
    188     -10.1175      1.00000
    189     -10.0157      1.00000
    190      -9.9783      1.00000
    191      -9.9065      1.00000
    192      -9.8610      1.00000
    193      -9.7489      1.00000
    194      -9.7255      1.00000
    195      -9.6829      1.00000
    196      -9.5392      1.00000
    197      -9.4876      1.00000
    198      -9.4796      1.00000
    199      -9.3639      1.00000
    200      -9.3203      1.00000
    201      -9.2706      1.00000
    202      -9.2346      1.00000
    203      -9.1337      1.00000
    204      -9.1196      1.00000
    205      -9.0466      1.00000
    206      -9.0002      1.00000
    207      -8.9533      1.00000
    208      -8.8849      1.00000
    209      -8.8760      1.00000
    210      -8.8397      1.00000
    211      -8.8129      1.00000
    212      -8.7979      1.00000
    213      -8.7595      1.00000
    214      -8.7448      1.00000
    215      -8.6942      1.00000
    216      -8.6173      1.00000
    217      -8.5544      1.00000
    218      -8.5000      1.00000
    219      -8.4701      1.00000
    220      -8.4233      1.00000
    221      -8.4098      1.00000
    222      -8.3655      1.00000
    223      -8.2501      1.00000
    224      -8.2004      1.00000
    225      -7.9448      1.00000
    226      -7.8609      1.00000
    227      -7.6183      1.00000
    228      -7.5991      1.00000
    229      -7.4186      1.00000
    230      -7.3753      1.00000
    231      -7.3389      1.00000
    232      -7.3066      1.00000
    233      -7.1650      1.00000
    234      -7.1183      1.00000
    235      -7.0896      1.00000
    236      -7.0319      1.00000
    237      -6.9730      1.00000
    238      -6.9660      1.00000
    239      -6.8304      1.00000
    240      -6.7993      1.00000
    241      -6.7131      1.00000
    242      -6.6991      1.00000
    243      -6.6585      1.00000
    244      -6.6008      1.00000
    245      -6.5881      1.00000
    246      -6.5479      1.00000
    247      -6.5441      1.00000
    248      -6.5126      1.00000
    249      -6.5069      1.00000
    250      -6.4783      1.00000
    251      -6.4661      1.00000
    252      -6.4545      1.00000
    253      -6.4124      1.00000
    254      -6.3853      1.00000
    255      -6.3735      1.00000
    256      -6.3512      1.00000
    257      -6.3332      1.00000
    258      -6.3041      1.00000
    259      -6.2820      1.00000
    260      -6.2438      1.00000
    261      -6.2151      1.00000
    262      -6.1513      1.00000
    263      -6.1348      1.00000
    264      -6.0826      1.00000
    265      -6.0670      1.00000
    266      -5.9594      1.00000
    267      -5.9252      1.00000
    268      -5.8646      1.00000
    269      -5.8552      1.00000
    270      -5.8309      1.00000
    271      -5.8199      1.00000
    272      -5.8067      1.00000
    273      -5.7971      1.00000
    274      -5.7760      1.00000
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    276      -5.6916      1.00000
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    278      -5.5439      1.00000
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    289      -5.2994      1.00000
    290      -5.2626      1.00000
    291      -5.2535      1.00000
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    294      -5.1781      1.00000
    295      -5.1453      1.00000
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    300      -5.0829      1.00000
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    339      -3.9844      1.00000
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    349      -3.7880      1.00000
    350      -3.7854      1.00000
    351      -3.7536      1.00000
    352      -3.7161      1.00000
    353      -3.6913      1.00000
    354      -3.6368      1.00000
    355      -3.6067      1.00000
    356      -3.5963      1.00000
    357      -3.5594      1.00000
    358      -3.5223      1.00000
    359      -3.4914      1.00000
    360      -3.4751      1.00000
    361      -3.4343      1.00000
    362      -3.3995      1.00000
    363      -3.3763      1.00000
    364      -3.3698      1.00000
    365      -3.3480      1.00000
    366      -3.3170      1.00000
    367      -3.2896      1.00000
    368      -3.2346      1.00000
    369      -3.2055      1.00000
    370      -3.1543      1.00000
    371      -3.0231      1.00000
    372      -2.9131      1.00000
    373      -2.8580      1.00000
    374      -2.7763      1.00000
    375      -2.6592      1.00000
    376      -2.6065      1.00000
    377      -2.6015      1.00000
    378      -2.5236      1.00000
    379      -2.2029      1.00000
    380      -2.1315      1.00000
    381       0.2475      1.00000
    382       0.2732      1.00000
    383       0.2941      1.00000
    384       0.3296      1.00000
    385       0.5334      1.00000
    386       2.5279      0.00000
    387       3.4438      0.00000
    388       4.0767      0.00000
    389       4.1690      0.00000
    390       4.5614      0.00000
    391       4.6779      0.00000
    392       4.7443      0.00000
    393       4.7879      0.00000
    394       4.9089      0.00000
    395       5.0888      0.00000
    396       5.2149      0.00000
    397       5.2826      0.00000
    398       5.3311      0.00000
    399       5.3684      0.00000
    400       5.3910      0.00000
    401       5.5144      0.00000
    402       5.5214      0.00000
    403       5.6003      0.00000
    404       5.6129      0.00000
    405       5.6762      0.00000
    406       5.7593      0.00000
    407       5.9565      0.00000
    408       6.0579      0.00000
    409       6.1148      0.00000
    410       6.1326      0.00000
    411       6.1700      0.00000
    412       6.2759      0.00000
    413       6.2845      0.00000
    414       6.3559      0.00000
    415       6.3803      0.00000
    416       6.4452      0.00000
    417       6.4733      0.00000
    418       6.5004      0.00000
    419       6.5601      0.00000
    420       6.5762      0.00000
    421       6.5861      0.00000
    422       6.6370      0.00000
    423       6.7024      0.00000
    424       6.7329      0.00000
    425       6.7577      0.00000
    426       6.8038      0.00000
    427       6.8148      0.00000
    428       6.8382      0.00000
    429       6.8663      0.00000
    430       6.8747      0.00000
    431       6.9284      0.00000
    432       6.9374      0.00000
    433       6.9452      0.00000
    434       6.9861      0.00000
    435       7.0098      0.00000
    436       7.0361      0.00000
    437       7.0456      0.00000
    438       7.0948      0.00000
    439       7.1063      0.00000
    440       7.1193      0.00000
    441       7.1472      0.00000
    442       7.1941      0.00000
    443       7.2099      0.00000
    444       7.2406      0.00000
    445       7.2870      0.00000
    446       7.3086      0.00000
    447       7.3274      0.00000
    448       7.3660      0.00000
    449       7.3779      0.00000
    450       7.4179      0.00000
    451       7.4419      0.00000
    452       7.4766      0.00000
    453       7.5011      0.00000
    454       7.5309      0.00000
    455       7.5374      0.00000
    456       7.5778      0.00000
    457       7.6046      0.00000
    458       7.6457      0.00000
    459       7.6872      0.00000
    460       7.7023      0.00000
    461       7.7172      0.00000
    462       7.7417      0.00000
    463       7.7606      0.00000
    464       7.7939      0.00000
    465       7.8275      0.00000
    466       7.8533      0.00000
    467       7.8586      0.00000
    468       7.8822      0.00000
    469       7.9090      0.00000
    470       7.9493      0.00000
    471       7.9543      0.00000
    472       8.0062      0.00000
    473       8.0473      0.00000
    474       8.0564      0.00000
    475       8.0827      0.00000
    476       8.1036      0.00000
    477       8.1228      0.00000
    478       8.1576      0.00000
    479       8.1761      0.00000
    480       8.2306      0.00000
    481       8.2507      0.00000
    482       8.2664      0.00000
    483       8.2995      0.00000
    484       8.3260      0.00000
    485       8.3716      0.00000
    486       8.3840      0.00000
    487       8.4116      0.00000
    488       8.4686      0.00000
    489       8.4862      0.00000
    490       8.5284      0.00000
    491       8.5634      0.00000
    492       8.6291      0.00000
    493       8.6439      0.00000
    494       8.6824      0.00000
    495       8.6876      0.00000
    496       8.7453      0.00000
    497       8.7664      0.00000
    498       8.7831      0.00000
    499       8.8059      0.00000
    500       8.8512      0.00000
    501       8.8653      0.00000
    502       8.8977      0.00000
    503       8.9377      0.00000
    504       8.9454      0.00000
    505       8.9690      0.00000
    506       8.9933      0.00000
    507       9.0323      0.00000
    508       9.0445      0.00000
    509       9.1055      0.00000
    510       9.1489      0.00000
    511       9.1599      0.00000
    512       9.2085      0.00000
    513       9.2251      0.00000
    514       9.2810      0.00000
    515       9.3225      0.00000
    516       9.3354      0.00000
    517       9.3606      0.00000
    518       9.3765      0.00000
    519       9.4039      0.00000
    520       9.4991      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.975  15.930 -16.231   0.017   0.005  -0.022   0.016   0.005
 15.930   3.732  -6.565  -0.010   0.001   0.006  -0.010   0.001
-16.231  -6.565  15.478   0.014  -0.002  -0.009   0.004  -0.001
  0.017  -0.010   0.014 -72.793  -0.017  -0.011 -63.472  -0.015
  0.005   0.001  -0.002  -0.017 -72.838   0.003  -0.015 -63.511
 -0.022   0.006  -0.009  -0.011   0.003 -72.816  -0.010   0.002
  0.016  -0.010   0.004 -63.472  -0.015  -0.010 -55.399  -0.013
  0.005   0.001  -0.001  -0.015 -63.511   0.002  -0.013 -55.433
 -0.019   0.006  -0.006  -0.010   0.002 -63.493  -0.008   0.002
  0.044   0.015  -0.056   8.847  -0.006  -0.006   5.230  -0.003
 -0.003  -0.003   0.008  -0.006   8.833  -0.001  -0.003   5.228
 -0.023  -0.004   0.010  -0.006  -0.001   8.843   0.001  -0.002
 -0.015   0.001  -0.038  -0.019  -0.002   0.021  -0.014  -0.002
 -0.020   0.002  -0.015   0.005   0.023  -0.002   0.006   0.020
 -0.023   0.002  -0.024  -0.012   0.003   0.011  -0.008   0.002
  0.003   0.001   0.005  -0.002  -0.020   0.004  -0.002  -0.017
 -0.015  -0.000  -0.021  -0.022  -0.001  -0.019  -0.017  -0.001
 -0.007  -0.010   0.063   0.029  -0.003  -0.027   0.023  -0.002
  0.009  -0.005   0.023   0.004  -0.018  -0.003   0.002  -0.019
  0.007  -0.007   0.039   0.021  -0.005  -0.014   0.018  -0.003
  0.002   0.001  -0.012  -0.003   0.014  -0.001  -0.002   0.013
 -0.001  -0.006   0.038   0.028  -0.002   0.009   0.026  -0.002
  0.017   0.028  -0.012  -0.035   0.007   0.036  -0.034   0.007
 -0.001   0.011  -0.007  -0.013   0.019   0.007  -0.014   0.017
  0.003   0.018  -0.010  -0.031   0.005   0.015  -0.030   0.005
 -0.006  -0.006   0.003   0.007  -0.010  -0.003   0.007  -0.008
  0.011   0.018  -0.010  -0.036   0.005  -0.001  -0.034   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.000  -0.001   0.015   0.001   0.019   0.015   0.001
  0.005   0.005  -0.001   0.011   0.012   0.003   0.009   0.013
 -0.008  -0.008  -0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.002   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.940  15.899 -16.235  -0.001   0.009  -0.011  -0.002   0.008
 15.899   3.755  -6.494   0.000  -0.002  -0.000   0.001  -0.001
-16.235  -6.494  15.887  -0.033   0.006   0.016  -0.020   0.004
 -0.001   0.000  -0.033 -72.742  -0.006   0.012 -63.425  -0.009
  0.009  -0.002   0.006  -0.006 -72.748   0.002  -0.009 -63.444
 -0.011  -0.000   0.016   0.012   0.002 -72.737   0.002   0.003
 -0.002   0.001  -0.020 -63.425  -0.009   0.002 -55.352  -0.010
  0.008  -0.001   0.004  -0.009 -63.444   0.003  -0.010 -55.379
 -0.009  -0.001   0.008   0.002   0.003 -63.431  -0.005   0.004
 -0.011  -0.004   0.040   8.764   0.029   0.086   5.151   0.032
  0.007   0.001  -0.005   0.029   8.902  -0.015   0.032   5.304
  0.008   0.007  -0.034   0.086  -0.015   8.869   0.094  -0.017
  0.007  -0.045   0.051  -0.003  -0.005   0.014  -0.004  -0.005
 -0.009  -0.016   0.019   0.012   0.024  -0.005   0.010   0.024
 -0.008  -0.026   0.031  -0.001  -0.000   0.005  -0.002  -0.001
  0.004   0.008  -0.009  -0.005  -0.019   0.005  -0.005  -0.019
 -0.001  -0.027   0.032  -0.012  -0.003  -0.024  -0.013  -0.003
 -0.073   0.022   0.097   0.000   0.002  -0.008   0.001   0.001
 -0.017   0.007   0.035  -0.007  -0.011   0.002  -0.006  -0.009
 -0.034   0.013   0.060   0.001  -0.003  -0.002   0.001  -0.003
  0.010  -0.004  -0.019   0.002   0.009  -0.005   0.001   0.006
 -0.040   0.014   0.059   0.005   0.001   0.012   0.004   0.001
  0.132   0.056  -0.025   0.022  -0.000  -0.024   0.022   0.000
  0.042   0.022  -0.011   0.007  -0.023  -0.000   0.006  -0.025
  0.074   0.036  -0.017   0.017   0.008  -0.010   0.016   0.008
 -0.023  -0.011   0.006  -0.000   0.014   0.006   0.000   0.016
  0.079   0.036  -0.018   0.028  -0.000   0.009   0.029   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.002  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.008   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.006
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.002
  0.003   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.082   0.014   0.050  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.112  -0.001  -0.134   0.003   0.018   0.143  -0.004  -0.019  -0.005   0.000   0.001   0.206   0.084   0.133  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.134   0.002   2.528  -0.096  -0.279  -0.580   0.102   0.298   0.016  -0.003  -0.007   0.058   0.053   0.061  -0.030
  0.000   0.003  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.050  -0.003   0.003   0.001  -0.038   0.036  -0.035  -0.041
  0.000   0.018  -0.001  -0.279   0.047   2.181   0.298  -0.050  -0.211  -0.007   0.001   0.007  -0.055  -0.028  -0.015   0.010
 -0.000   0.143  -0.002  -0.580   0.102   0.298   0.641  -0.108  -0.318  -0.017   0.003   0.008  -0.064  -0.058  -0.067   0.033
 -0.000  -0.004   0.000   0.102  -0.057  -0.050  -0.108   0.084   0.052   0.003  -0.002  -0.001   0.041  -0.040   0.038   0.045
 -0.000  -0.019   0.001   0.298  -0.050  -0.211  -0.318   0.052   0.248   0.008  -0.001  -0.006   0.060   0.031   0.016  -0.011
  0.001  -0.005   0.000   0.016  -0.003  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.058  -0.038  -0.055  -0.064   0.041   0.060   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.053   0.036  -0.028  -0.058  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.133  -0.000   0.061  -0.035  -0.015  -0.067   0.038   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.977   0.003
 -0.000  -0.045   0.000  -0.030  -0.041   0.010   0.033   0.045  -0.011  -0.001  -0.002   0.000   0.008   0.004   0.003   1.999
  0.000   0.135  -0.000   0.040  -0.027  -0.061  -0.043   0.029   0.067   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.014  -0.000  -0.037   0.007   0.024   0.041  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.027  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.001  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.001  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.001   0.000  -0.000  -0.006   0.004   0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.021  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.703  -0.001  -0.383   0.058   0.186   0.418  -0.064  -0.203  -0.012   0.002   0.006  -0.196  -0.072  -0.121   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.383   0.001   0.190  -0.029  -0.086  -0.214   0.034   0.099   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.058  -0.000  -0.029   0.010   0.014   0.034  -0.009  -0.016  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.186  -0.000  -0.086   0.014   0.050   0.099  -0.016  -0.054  -0.002   0.000   0.002  -0.084  -0.011  -0.033   0.013
  0.000   0.418  -0.001  -0.214   0.034   0.099   0.241  -0.039  -0.115  -0.007   0.001   0.003  -0.098  -0.036  -0.079   0.013
 -0.000  -0.064   0.000   0.034  -0.009  -0.016  -0.039   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.031
 -0.000  -0.203   0.001   0.099  -0.016  -0.054  -0.115   0.018   0.060   0.003  -0.001  -0.002   0.091   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.196   0.001   0.090  -0.012  -0.084  -0.098   0.013   0.091   0.003  -0.000  -0.003   0.042   0.017   0.030  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.011  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.121   0.001   0.072   0.002  -0.033  -0.079  -0.002   0.036   0.003   0.000  -0.001   0.030   0.011   0.014  -0.006
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.031  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.006  -0.002
 -0.000  -0.117   0.001   0.093  -0.008   0.011  -0.102   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.003   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.2970: real time      0.2977
    STRESS:  cpu time      2.9744: real time      2.9824
    FORCOR:  cpu time      0.4349: real time      0.4360
    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   965.52204   965.52204   965.52204
  Ewald   -1105.65382  -203.84359 -2607.85560  1055.37068   161.74972   468.17615
  Hartree 22049.74639 22803.08915 20692.73573  1020.95227   133.48361   420.51290
  E(xc)   -4580.72157 -4580.83025 -4579.96236     0.27470    -0.17449     0.29679
  Local  -36303.50644-37953.90188-33447.77330 -2084.08367  -291.24649  -886.37095
  n-local   426.44833   429.17247   415.64885    -1.52700     9.56883     1.69442
  augment  3760.41811  3759.16898  3762.02536     2.15632    -0.30623     0.46606
  Kinetic 14786.62831 14779.79353 14798.06535     6.56517   -12.84149    -4.56872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11865    -1.82955    -1.59392    -0.29154     0.23347     0.20666
  in kB      -0.75598    -1.23642    -1.07718    -0.19702     0.15778     0.13966
  external pressure =       -1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.78
      direct lattice vectors                 reciprocal lattice vectors
    13.755521286  0.082923431  0.009122906     0.072446191  0.041817038 -0.000299373
    -6.810684914 11.799608800  0.055151025    -0.000508832  0.084457038 -0.000462399
     0.014101343  0.079779939 14.556263024    -0.000043477 -0.000346200  0.068700891

  length of vectors
    13.755774256 13.624215150 14.556488481     0.083649297  0.084459836  0.068701777


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.836E+03 0.438E+03   -.123E+04 0.843E+03 -.438E+03   0.282E+01 -.711E+01 -.261E-01
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.168E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.569E+01 -.800E+01 -.255E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.145E+02 -.211E+03 0.279E+03   0.124E+02 0.206E+03 -.281E+03   0.202E+01 0.501E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.780E+01 -.163E+01
   0.102E+03 0.171E+03 0.405E+03   -.103E+03 -.176E+03 -.405E+03   0.141E+01 0.576E+01 0.167E-01
   -.302E+03 0.879E+02 -.260E+03   0.305E+03 -.822E+02 0.257E+03   -.280E+01 -.571E+01 0.251E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.304E+01 -.776E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.546E+00 0.148E+01 -.854E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.408E+00 0.257E+00 -.984E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.164E+03   0.380E+01 0.332E+01 0.372E+01
   -.283E+03 0.384E+02 -.127E+03   0.283E+03 -.385E+02 0.127E+03   0.195E+00 0.672E-01 0.766E+00
   0.758E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.169E+01 -.240E+01
   0.186E+03 0.110E+03 -.836E+02   -.185E+03 -.108E+03 0.827E+02   -.681E+00 -.157E+01 0.820E+00
   -.197E+02 0.288E+03 0.113E+03   0.139E+02 -.286E+03 -.116E+03   0.579E+01 -.223E+01 0.295E+01
   -.246E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.909E+02   -.362E+01 0.320E+01 -.799E+01
   -.215E+03 -.145E+03 0.278E+03   0.217E+03 0.144E+03 -.271E+03   -.252E+01 0.848E+00 -.755E+01
   -.886E+01 0.358E+03 0.268E+03   0.756E+01 -.351E+03 -.268E+03   0.127E+01 -.667E+01 0.278E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.195E+01 0.836E+01 -.142E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.275E+01 -.856E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.199E+03   -.587E+01 0.199E+01 -.326E+01
   0.110E+03 0.353E+03 -.373E+03   -.112E+03 -.348E+03 0.369E+03   0.173E+01 -.486E+01 0.331E+01
   -.545E+01 -.900E+02 -.627E+02   0.535E+01 0.905E+02 0.630E+02   0.113E+00 -.636E+00 -.269E+00
   -.151E+02 -.128E+03 -.123E+03   0.154E+02 0.126E+03 0.127E+03   -.264E+00 0.147E+01 -.458E+01
   0.148E+03 0.373E+02 -.106E+03   -.152E+03 -.377E+02 0.104E+03   0.349E+01 0.458E+00 0.286E+01
   0.133E+03 0.381E+02 -.825E+02   -.135E+03 -.369E+02 0.784E+02   0.197E+01 -.135E+01 0.416E+01
   0.814E+02 -.280E+02 -.397E+02   -.799E+02 0.299E+02 0.367E+02   -.153E+01 -.204E+01 0.316E+01
   -.815E+02 -.149E+03 -.149E+03   0.827E+02 0.149E+03 0.153E+03   -.132E+01 0.732E-01 -.501E+01
   -.973E+02 0.772E+02 -.668E+02   0.966E+02 -.770E+02 0.664E+02   0.804E+00 -.260E+00 0.400E+00
   0.266E+02 0.157E+03 0.257E+02   -.280E+02 -.156E+03 -.298E+02   0.153E+01 -.105E+01 0.432E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.418E+02   -.245E+01 0.187E+01 -.400E+01
   0.129E+02 0.121E+03 0.127E+03   -.128E+02 -.120E+03 -.132E+03   0.385E-01 -.144E+01 0.473E+01
   0.197E+02 0.103E+03 0.875E+02   -.199E+02 -.103E+03 -.877E+02   0.133E+00 0.549E+00 0.212E+00
   -.155E+03 -.405E+02 0.111E+03   0.158E+03 0.409E+02 -.109E+03   -.336E+01 -.408E+00 -.275E+01
   0.946E+02 -.715E+02 0.869E+02   -.941E+02 0.712E+02 -.866E+02   -.446E+00 0.393E+00 -.289E+00
   -.106E+03 0.119E+02 0.698E+02   0.104E+03 -.138E+02 -.672E+02   0.177E+01 0.202E+01 -.265E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.443E+02 0.227E+03   -.276E+01 0.249E+02 -.152E+02
   -.131E+03 0.453E+01 -.293E+03   0.132E+03 -.332E+02 0.309E+03   -.704E+00 0.288E+02 -.161E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.246E+02 0.202E+03   0.244E+03 0.260E+02 -.208E+03   -.214E+02 -.134E+01 0.688E+01
   0.160E+03 -.227E+02 0.118E+03   -.164E+03 0.506E+02 -.131E+03   0.360E+01 -.281E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.136E+03   0.991E+02 0.120E+03 -.136E+03   -.265E+02 0.106E+02 0.272E+00
   0.293E+02 -.214E+03 -.250E+03   -.854E+01 0.232E+03 0.270E+03   -.209E+02 -.175E+02 -.202E+02
   0.167E+03 -.172E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.720E+01 0.310E+03   -.130E+03 0.356E+02 -.328E+03   0.285E+00 -.285E+02 0.172E+02
   -.236E+03 0.447E+02 -.358E+03   0.241E+03 -.716E+02 0.376E+03   -.497E+01 0.270E+02 -.175E+02
   -.251E+03 0.712E+02 0.143E+03   0.271E+03 -.693E+02 -.139E+03   -.205E+02 -.200E+01 -.325E+01
   0.207E+03 -.260E+02 -.180E+03   -.227E+03 0.236E+02 0.181E+03   0.192E+02 0.255E+01 -.157E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.207E+02
   0.245E+03 0.216E+02 -.259E+03   -.266E+03 -.228E+02 0.266E+03   0.214E+02 0.116E+01 -.756E+01
   -.425E+02 0.204E+03 0.270E+03   0.216E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.870E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.112E+00
   -.226E+03 0.128E+03 0.356E+03   0.219E+03 -.140E+03 -.382E+03   0.783E+01 0.124E+02 0.261E+02
   -.169E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.717E+01
   -.172E+03 -.312E+03 0.466E+02   0.164E+03 0.345E+03 -.411E+02   0.764E+01 -.331E+02 -.547E+01
   0.408E+03 -.583E+02 -.152E+02   -.435E+03 0.446E+02 0.289E+02   0.278E+02 0.138E+02 -.138E+02
   -.199E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.441E+02   0.171E+03 0.403E+03 -.452E+02   0.142E+02 -.313E+02 0.117E+01
   0.387E+03 -.199E+03 -.139E+02   -.415E+03 0.198E+03 0.297E+02   0.274E+02 0.773E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.910E+01 0.100E+02 -.112E+02
   0.302E+03 -.288E+03 0.558E+02   -.331E+03 0.289E+03 -.405E+02   0.292E+02 -.689E+00 -.153E+02
   -.551E+02 0.273E+03 0.534E+02   0.749E+02 -.274E+03 -.390E+02   -.199E+02 0.172E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.386E+02   0.426E+03 -.206E+03 0.272E+02   -.308E+02 -.259E+01 0.114E+02
   0.183E+03 -.848E+02 0.224E+03   -.192E+03 0.904E+02 -.233E+03   0.978E+01 -.566E+01 0.976E+01
   0.610E+02 -.289E+03 -.216E+02   -.816E+02 0.295E+03 0.573E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.569E+02 0.277E+02   0.423E+03 -.427E+02 -.411E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.978E+01   0.409E+03 -.196E+03 -.712E+01   -.268E+02 0.405E+00 0.170E+02
   0.134E+03 0.385E+03 -.195E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.312E+02 0.782E+00
   0.191E+03 0.291E+03 -.827E+02   -.184E+03 -.322E+03 0.758E+02   -.681E+01 0.311E+02 0.695E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.384E+02   -.846E+01 0.337E+02 0.378E+01
   0.883E+02 -.104E+03 -.301E+03   -.672E+02 0.110E+03 0.325E+03   -.212E+02 -.608E+01 -.244E+02
   0.471E+02 -.238E+03 -.345E+03   -.236E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.858E+02 0.338E+03   0.115E+02 -.208E+02 -.181E+02
   -.919E+01 0.281E+03 0.266E+03   -.149E+02 -.294E+03 -.290E+03   0.241E+02 0.137E+02 0.243E+02
   -.117E+03 -.153E+03 0.208E+03   0.132E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.162E+02 -.206E+02 -.110E+02
   -.655E+02 0.136E+03 0.331E+03   0.433E+02 -.142E+03 -.354E+03   0.223E+02 0.597E+01 0.231E+02
   0.122E+03 0.980E+02 -.182E+03   -.142E+03 -.834E+02 0.192E+03   0.205E+02 -.146E+02 -.990E+01
   -.139E+03 -.117E+03 0.220E+03   0.159E+03 0.103E+03 -.230E+03   -.200E+02 0.148E+02 0.107E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.893E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.184E+02 -.272E+03 -.361E+03   0.565E+01 0.287E+03 0.385E+03   -.240E+02 -.153E+02 -.237E+02
   -.490E+02 0.236E+03 0.369E+03   0.262E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.220E+02
   0.242E+03 -.997E+02 0.378E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.716E+02 -.378E+03   0.208E+03 -.697E+02 0.398E+03   -.995E+01 -.190E+01 -.195E+02
   0.506E+02 -.265E+02 0.551E+03   -.590E+02 0.256E+02 -.576E+03   0.836E+01 0.833E+00 0.248E+02
   0.178E+03 -.138E+02 0.305E+03   -.172E+03 0.332E+02 -.327E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.322E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.189E+01 0.210E+02 -.242E+02
   -.230E+03 0.954E+02 -.419E+03   0.243E+03 -.935E+02 0.442E+03   -.126E+02 -.189E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.467E+02   0.333E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.309E+03 0.214E+03   0.608E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.856E+02   -.146E+03 -.297E+03 0.595E+02   -.120E-02 0.167E+02 0.260E+02
   -.502E+03 0.412E+02 0.389E+02   0.525E+03 -.467E+02 -.462E+02   -.229E+02 0.552E+01 0.728E+01
   0.165E+03 0.365E+03 -.238E+01   -.169E+03 -.392E+03 -.217E+02   0.377E+01 0.265E+02 0.241E+02
   0.838E+02 0.278E+03 0.118E+02   -.842E+02 -.303E+03 -.340E+02   0.378E+00 0.252E+02 0.222E+02
   -.373E+03 0.756E+02 -.730E+02   0.398E+03 -.838E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.399E+03 0.674E+02 0.100E+03   0.416E+03 -.724E+02 -.107E+03   -.172E+02 0.504E+01 0.709E+01
   -.463E+02 -.276E+03 -.210E+03   0.470E+02 0.285E+03 0.202E+03   -.704E+00 -.848E+01 0.789E+01
   0.431E+03 -.579E+02 -.118E+03   -.449E+03 0.627E+02 0.125E+03   0.182E+02 -.478E+01 -.712E+01
   -.869E+02 0.317E+03 0.149E+03   0.870E+02 -.334E+03 -.140E+03   -.322E-01 0.172E+02 -.816E+01
   0.309E+03 0.179E+03 -.117E+03   -.326E+03 -.175E+03 0.124E+03   0.164E+02 -.438E+01 -.752E+01
   0.377E+03 -.802E+02 0.106E+03   -.403E+03 0.885E+02 -.876E+02   0.256E+02 -.833E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.771E+02   -.504E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.199E+03   -.454E+01 0.140E+02 -.769E+01
   -.174E+03 -.351E+03 -.137E+02   0.179E+03 0.377E+03 0.372E+02   -.509E+01 -.259E+02 -.236E+02
   -.997E+02 -.272E+03 0.552E+02   0.100E+03 0.296E+03 -.328E+02   -.685E+00 -.238E+02 -.226E+02
   -.149E+03 -.277E+03 0.657E+02   0.149E+03 0.293E+03 -.396E+02   0.235E+00 -.157E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.353E+01 0.307E+01   0.711E-12 -.341E-12 0.895E-12   -.115E+02 0.381E+01 -.323E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23095      6.27719      4.45388         0.057353      0.026722     -0.161572
      1.53764      5.25770     11.29333        -0.006278      0.029798     -0.016185
      8.42857      1.31493      6.40024         0.010627      0.019715     -0.035277
     -1.48033     10.66185      8.21534        -0.037778      0.003798      0.021164
      5.44123      6.71082      3.31365        -0.025098     -0.023253     -0.030379
     -3.00202      8.00981      8.10563         0.008169      0.030311      0.024010
      3.85329      4.13381      3.32963         0.037679      0.068322     -0.011035
      3.19076      7.87879     11.26194        -0.013412     -0.037498     -0.003506
      9.95394      3.95312      6.53046        -0.028563     -0.036992      0.018726
     -3.66162     11.86018     13.07697        -0.018826      0.003477      0.018534
     -1.52380      2.75830     12.98943         0.015059     -0.021466     -0.002985
      5.38430      9.18331     13.16932         0.018828      0.016630      0.044042
     -5.23308      9.16601      1.63908        -0.026074     -0.005552      0.001807
      1.57492      2.76015      1.50380        -0.029361     -0.039624      0.021662
     10.62401      0.11302      1.54020         0.007474     -0.051415     -0.020899
     -1.50999      5.27598      8.15391        -0.031040     -0.009124      0.001842
      3.16769      7.85230      8.20544         0.034700      0.005279     -0.040877
     10.00737      3.93240      3.36889         0.005486      0.054070     -0.052363
      5.34634      1.37709      3.37745        -0.028597      0.048639      0.019681
      1.65931     10.63823     11.22046         0.010685     -0.009531      0.032110
     -3.04162      8.03932     11.25521         0.011696      0.003099      0.019745
      8.47199      6.68831      6.46852         0.001263     -0.012129      0.009910
      3.81301      4.13665      6.42797         0.022001      0.038773     -0.065557
     -1.48894      2.69328      1.63112         0.003468     -0.019393     -0.008602
     -1.42670     10.73012     11.34593        -0.039342     -0.033343      0.009229
     -1.47810      5.30519     11.35505        -0.033872     -0.034103      0.122812
      5.37957      1.32313      6.44562        -0.001100     -0.094722     -0.097659
      5.46110      9.20088      1.71180         0.082292     -0.031764      0.013100
      5.43328      6.75817      6.48096        -0.046082     -0.074225     -0.037572
     -3.68688     11.81293      1.58279         0.011765      0.017934      0.006550
      1.53196      5.17217      8.16776         0.055284     -0.009485      0.035614
      1.58031     10.63938      8.13953         0.017526     -0.041705      0.013500
      8.39881      1.25678      3.25555         0.126533     -0.008838     -0.002545
      8.46655      9.29150     13.00370        -0.000411      0.011314      0.034177
      8.45431      6.66849      3.26032        -0.009034      0.043232     -0.076978
     10.65155      0.17314     13.04456         0.009533      0.035672      0.045225
      1.53955      2.80023     12.94640        -0.006870      0.034409      0.050735
     11.77680      1.35046      1.94175         0.018313      0.030886      0.010965
     -1.89295      9.32883     11.67295         0.003572      0.031679     -0.015052
      0.01459      5.49755     11.82988         0.015687     -0.012668     -0.019831
     -1.80911      6.94876      7.94803         0.006395     -0.024531      0.021196
      1.97174      6.60380      7.91014        -0.008189     -0.016536      0.063938
      6.86395      1.59371      6.83052         0.055181     -0.002866      0.013945
      4.90087     10.87544     13.13533         0.006018     -0.035177      0.007249
      6.87132      9.58975      2.14069        -0.020862     -0.020636     -0.004898
     -4.80972     10.62957     12.65320         0.006359     -0.002953     -0.006315
      8.87153      2.65057      2.91134        -0.017547     -0.010727      0.010706
      5.01806      5.33436      6.84734         0.018293      0.022637     -0.025749
      5.02542      3.04500      3.46256         0.005858     -0.041319      0.021093
      2.01786      8.98443     11.26489        -0.025018      0.040657     -0.012297
      0.08183     10.38973      7.79444        -0.011865      0.029161      0.008222
      8.76368      5.01538      6.70379        -0.006735      0.035910     -0.012533
      0.13080      2.45385     12.48520        -0.044612      0.004434     -0.007333
      2.00684      1.05359      1.50168        -0.025483      0.032203     -0.012704
      6.96494      6.47463      2.77865         0.104373      0.013125     -0.009896
     11.39721      3.80350      2.33842        -0.018689      0.003344      0.018913
     -2.29314     11.78655     12.00206        -0.005932      0.000335      0.001960
     -2.08387      4.17849     12.17713         0.046511      0.038727     -0.041200
     11.19278      4.21585      7.48624         0.005573      0.022317      0.019898
      4.42439      7.77287      6.98427        -0.027815      0.014907      0.034652
      4.86717      0.27269      7.45787         0.014239     -0.014625      0.034662
      4.32595      8.17167     12.33485         0.019374      0.017082      0.034827
      4.92185      8.12221      2.69720        -0.075488      0.061475     -0.018153
      4.26287      0.43822      2.43477        -0.014709     -0.000037     -0.017956
     -4.22491      7.74521      7.13065        -0.036748     -0.028718     -0.020136
      2.10795      3.90933     12.01572         0.004986     -0.013019      0.004383
      2.68927      3.70775      2.34561         0.012299      0.018527     -0.020071
      2.70116     11.64505     12.15390        -0.019326     -0.028543     -0.020018
      9.04975      7.81117      2.45472        -0.016591     -0.037955      0.031671
      2.07544     11.68859      7.11523        -0.029741      0.034752     -0.008361
      2.52323      4.16702      7.59658         0.013613      0.007367     -0.003696
     -4.42441      8.17299     12.29859         0.005448      0.006284     -0.004855
      9.27672      0.18683      2.63973        -0.028541      0.012933      0.020881
     -0.05356      2.83871      2.11341         0.019663     -0.007349     -0.004139
      0.01510     10.94978     11.73493         0.052689     -0.003579     -0.004725
     -2.19584      6.58514     11.69355        -0.001660      0.010378     -0.023076
      0.14820      4.91178      7.64334        -0.046657     -0.014436      0.023035
      2.34599      9.38031      7.89436         0.007990      0.017012      0.022362
      4.58395      2.57444      6.65366        -0.036554      0.031638     -0.000043
      7.02163      9.13743     12.56408        -0.025442      0.001951      0.002229
      4.52253     10.36784      1.86303        -0.073702      0.068463      0.004098
      2.45933      1.62008     12.76141         0.052518     -0.062941     -0.001854
      9.18343      5.39692      2.91318         0.018089     -0.052183      0.023123
      6.81606      7.06232      6.98484         0.068126      0.017822     -0.001788
      6.96615      1.03828      2.83013        -0.072990      0.006281     -0.019810
     -2.38147      9.50125      7.68594        -0.001033     -0.005565      0.018350
      2.47300      6.45552     11.68982         0.004625      0.015726     -0.010607
      4.54291      5.52278      2.78077        -0.099257     -0.074001     -0.014438
     11.28591      1.46939     12.55261         0.000656     -0.021841      0.004875
     -4.23895     10.49653      2.11558         0.009652     -0.000898      0.009204
      9.33463      2.46118      6.95541        -0.009177      0.015151     -0.010780
     -1.56859      2.94824      0.12818         0.004875     -0.020658      0.032649
     -1.55003     10.97505      9.80025         0.008682     -0.009190     -0.006238
     -1.46461      4.95105      9.89804         0.005873     -0.015807     -0.086245
      3.78671      7.71533      9.77861         0.010095      0.003579     -0.024448
      5.30051      0.75309      5.05032         0.029018      0.002691      0.038793
      5.44280      8.62163      0.31300        -0.013888     -0.007062     -0.053206
     -3.13547     11.61346      0.16460         0.000250     -0.019109     -0.024373
     10.40685      3.80481      4.99930        -0.004998     -0.011852      0.019140
      5.45551      6.87519      4.91843        -0.011590      0.001123      0.080187
     -3.47721      8.15388      9.63119         0.005883      0.000741     -0.009234
      1.52573      4.91275      9.71236        -0.006623     -0.010687     -0.003145
      3.25628      4.46181      4.81987         0.028656     -0.019392     -0.010375
     10.08176      0.37137     14.45827         0.012788     -0.008979     -0.008492
      8.58925      9.07046     14.50942         0.000607      0.026173     -0.029743
      8.48069      1.04756      4.80638        -0.020651      0.019535      0.054596
      1.70174     11.21121      9.53097        -0.013055      0.014680     -0.010309
      1.55295      3.32853     14.36632        -0.003146      0.010014     -0.028471
      8.43233      6.99868      4.72395         0.005805      0.017112      0.074606
 -----------------------------------------------------------------------------------
    total drift:                               -0.291091      0.274972     -0.155955


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88380340 eV

  energy  without entropy=    -1008.88380340  energy(sigma->0) =    -1008.88380340
 
 d Force =-0.3899471E-03[-0.270E-02, 0.192E-02]  d Energy = 0.1841175E-02-0.223E-02
 d Force =-0.3583308E+01[-0.359E+01,-0.358E+01]  d Ewald  =-0.3803952E+01 0.221E+00


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


    POTLOK:  cpu time      2.3195: real time      2.3277


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


 stress matrix after NEB project (eV)
     -1.11865     -0.28893      0.20666
     -0.29154     -1.82955      0.23480
      0.20649      0.23347     -1.59392
  FORCES: max atom, RMS     0.173520    0.056519
  FORCE total and by dimension    0.590072    0.161572
  Stress total and by dimension    2.739101    1.829551


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


    WAVPRE:  cpu time      0.0205: real time      0.0207
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45399.19 KBytes
  max/ min on nodes  :       1596.24       1005.01

    ORTHCH:  cpu time      0.1906: real time      0.1910
    POTLOK:  cpu time      2.3751: real time      2.3811
    EDDIAG:  cpu time      0.5537: real time      0.5551
     LOOP+:  cpu time    135.8941: real time    136.2745


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.9096: real time      2.9177
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9174: real time      2.9256

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5491625E-02  (-0.1424929E+00)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361439 magnetization       0.0315975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.81745430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35733678
  PAW double counting   =     84531.26103334   -91965.21079097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94263557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.87830536 eV

  energy without entropy =    -1008.87830536  energy(sigma->0) =    -1008.87830536


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




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


    TRIAL :  cpu time      3.3773: real time      3.3868
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3784: real time      3.3882

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.3000987E-02  (-0.3000987E-02)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361439 magnetization       0.0315975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.81745430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35733678
  PAW double counting   =     84531.26103334   -91965.21079097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94563655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88130635 eV

  energy without entropy =    -1008.88130635  energy(sigma->0) =    -1008.88130635


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




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


    TRIAL :  cpu time      3.4444: real time      3.4539
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4453: real time      3.4553

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1845763E-03  (-0.1845755E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361439 magnetization       0.0315975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.81745430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35733678
  PAW double counting   =     84531.26103334   -91965.21079097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94582113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88149092 eV

  energy without entropy =    -1008.88149092  energy(sigma->0) =    -1008.88149092


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




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


    TRIAL :  cpu time      2.4519: real time      2.4584
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.4530: real time      2.4600

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.9639858E-05  (-0.9640078E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3361439 magnetization       0.0315975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.81745430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35733678
  PAW double counting   =     84531.26103334   -91965.21079097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94583077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88150056 eV

  energy without entropy =    -1008.88150056  energy(sigma->0) =    -1008.88150056


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1515: real time      2.1574
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      2.3128: real time      2.3194

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.9475625E-06  (-0.9476633E-06)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3496481 magnetization       0.0311659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.81745430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35733678
  PAW double counting   =     84531.26103334   -91965.21079097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94583172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88150151 eV

  energy without entropy =    -1008.88150151  energy(sigma->0) =    -1008.88150151


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5237: real time      0.5252
    SETDIJ:  cpu time      1.7981: real time      1.8025
    TRIAL :  cpu time      2.0639: real time      2.0700
    CORREC:  cpu time      3.3271: real time      3.3358
    CHARGE:  cpu time      0.1744: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.8882: real time      7.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9515196E-03  (-0.2234784E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3487265 magnetization       0.0311021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65543.27519334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20913416
  PAW double counting   =     84537.49087604   -91971.90934077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.87213446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88245303 eV

  energy without entropy =    -1008.88245303  energy(sigma->0) =    -1008.88245303


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4855: real time      0.4867
    SETDIJ:  cpu time      1.8669: real time      1.8715
    TRIAL :  cpu time      1.9664: real time      1.9721
    CORREC:  cpu time      3.3143: real time      3.3230
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7863: real time      7.8073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691624E-04  (-0.1273542E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3445638 magnetization       0.0306655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65543.28607824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21177438
  PAW double counting   =     84537.27457192   -91971.62970627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.92724708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88247995 eV

  energy without entropy =    -1008.88247995  energy(sigma->0) =    -1008.88247995


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4649
    SETDIJ:  cpu time      1.8679: real time      1.8725
    TRIAL :  cpu time      1.8902: real time      1.8958
    CORREC:  cpu time      3.3124: real time      3.3211
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003460E-03  (-0.5443773E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3426906 magnetization       0.0307666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65544.53544798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28881001
  PAW double counting   =     84535.80484678   -91969.98323409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.93176037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88258029 eV

  energy without entropy =    -1008.88258029  energy(sigma->0) =    -1008.88258029


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4701
    SETDIJ:  cpu time      1.8804: real time      1.8851
    TRIAL :  cpu time      1.9423: real time      1.9478
    CORREC:  cpu time      3.3657: real time      3.3768
    CHARGE:  cpu time      0.1598: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.8181: real time      7.8415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7967636E-04  (-0.4496409E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3458457 magnetization       0.0311590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65544.94069139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32183762
  PAW double counting   =     84534.42316230   -91968.40620774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.75496611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88265997 eV

  energy without entropy =    -1008.88265997  energy(sigma->0) =    -1008.88265997


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.8718: real time      1.8767
    TRIAL :  cpu time      2.0531: real time      2.0589
    CORREC:  cpu time      3.4120: real time      3.4210
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.9708: real time      7.9924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7064010E-04  (-0.4527990E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3515394 magnetization       0.0315092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.30444951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34317157
  PAW double counting   =     84533.92551039   -91968.02388221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.29728620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88273061 eV

  energy without entropy =    -1008.88273061  energy(sigma->0) =    -1008.88273061


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




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


    POTLOK:  cpu time      0.4593: real time      0.4605
    SETDIJ:  cpu time      1.8683: real time      1.8729
    TRIAL :  cpu time      2.0252: real time      2.0311
    CORREC:  cpu time      3.4608: real time      3.4736
    CHARGE:  cpu time      0.2044: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      8.0191: real time      8.0444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4579680E-04  (-0.1771988E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3518017 magnetization       0.0314386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.26285892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33969993
  PAW double counting   =     84533.71908260   -91968.01159670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.14130866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88277640 eV

  energy without entropy =    -1008.88277640  energy(sigma->0) =    -1008.88277640


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.8863: real time      1.8910
    TRIAL :  cpu time      1.9790: real time      1.9846
    CORREC:  cpu time      3.2772: real time      3.2858
    EDDIAG:  cpu time      0.5631: real time      0.5646
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.3174: real time      8.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9024137E-05  (-0.8453992E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3508849 magnetization       0.0313035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.63363245
  Ewald energy   TEWEN  =     -3919.43626870
  -Hartree energ DENC   =    -65545.06349056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32911091
  PAW double counting   =     84533.69884580   -91967.96854508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.35291185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88278543 eV

  energy without entropy =    -1008.88278543  energy(sigma->0) =    -1008.88278543


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


  average scaling for gradient   0.6458


 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 -85.9702       2 -53.8178       3 -54.2210       4 -54.2067       5 -53.8906
       6 -51.6849       7 -52.4084       8 -51.9458       9 -51.7090      10-106.0000
      11-105.8638      12-105.4302      13-105.8612      14-105.5264      15-105.9839
      16-104.7604      17-105.6432      18-105.3316      19-105.8061      20-105.6809
      21-105.3449      22-104.7544      23-106.0040      24 -84.8851      25 -85.4990
      26 -85.1997      27 -86.1301      28 -85.4022      29 -85.2298      30 -85.0523
      31 -85.2430      32 -86.0427      33 -85.5226      34 -84.8719      35 -85.1700
      36 -85.0185      37 -85.4066      38-125.2721      39-125.4926      40-126.2241
      41-123.5102      42-125.3913      43-126.8753      44-125.2476      45-125.5353
      46-125.2737      47-125.5113      48-125.4100      49-124.2927      50-123.9519
      51-126.8227      52-123.5286      53-125.5436      54-125.2695      55-126.1712
      56-125.0293      57-125.5654      58-125.3501      59-123.4593      60-125.3009
      61-126.7859      62-123.8156      63-126.2620      64-125.4227      65-123.4316
      66-126.2296      67-124.1533      68-125.3302      69-125.3186      70-126.7485
      71-125.4211      72-125.0303      73-125.5710      74-125.0765      75-125.5172
      76-125.3277      77-125.0503      78-125.8960      79-126.0811      80-125.0327
      81-125.6271      82-125.6373      83-125.2990      84-125.0277      85-125.5817
      86-125.0808      87-125.0236      88-125.2256      89-125.2626      90-125.2861
      91-125.0962      92-125.2767      93-126.6015      94-125.1626      95-123.8079
      96-125.9442      97-125.4174      98-125.3425      99-123.6954     100-126.3145
     101-123.6614     102-126.2782     103-124.7939     104-125.3053     105-125.2684
     106-126.6298     107-125.9032     108-125.4404     109-125.1442
 
 
 
 E-fermi :   1.7476     XC(G=0):  -6.5205     alpha+bet : -5.9325

 Fermi energy:         1.7475609668

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1693      1.00000
      2    -140.1537      1.00000
      3    -139.8400      1.00000
      4    -139.7643      1.00000
      5    -138.3441      1.00000
      6    -137.8843      1.00000
      7    -137.6434      1.00000
      8    -137.6185      1.00000
      9    -113.3310      1.00000
     10    -106.8286      1.00000
     11    -106.8235      1.00000
     12    -106.8078      1.00000
     13    -106.6876      1.00000
     14    -106.6842      1.00000
     15    -106.6292      1.00000
     16    -106.5023      1.00000
     17    -106.4657      1.00000
     18    -106.3496      1.00000
     19    -106.2532      1.00000
     20    -106.1685      1.00000
     21    -106.1542      1.00000
     22    -105.5840      1.00000
     23    -105.5781      1.00000
     24     -94.4193      1.00000
     25     -94.4037      1.00000
     26     -94.4023      1.00000
     27     -94.3885      1.00000
     28     -94.3380      1.00000
     29     -94.3228      1.00000
     30     -94.0820      1.00000
     31     -94.0702      1.00000
     32     -94.0229      1.00000
     33     -94.0057      1.00000
     34     -93.9958      1.00000
     35     -93.9445      1.00000
     36     -92.5837      1.00000
     37     -92.5591      1.00000
     38     -92.5388      1.00000
     39     -92.1305      1.00000
     40     -92.0906      1.00000
     41     -92.0744      1.00000
     42     -91.9017      1.00000
     43     -91.8772      1.00000
     44     -91.8410      1.00000
     45     -91.8312      1.00000
     46     -91.8163      1.00000
     47     -91.8069      1.00000
     48     -69.2809      1.00000
     49     -69.2377      1.00000
     50     -69.2067      1.00000
     51     -66.5790      1.00000
     52     -66.5631      1.00000
     53     -66.5585      1.00000
     54     -66.5511      1.00000
     55     -66.5461      1.00000
     56     -66.5437      1.00000
     57     -66.5360      1.00000
     58     -66.5344      1.00000
     59     -66.5283      1.00000
     60     -66.4296      1.00000
     61     -66.4263      1.00000
     62     -66.4199      1.00000
     63     -66.4157      1.00000
     64     -66.3996      1.00000
     65     -66.3981      1.00000
     66     -66.3832      1.00000
     67     -66.3608      1.00000
     68     -66.3295      1.00000
     69     -66.2593      1.00000
     70     -66.2344      1.00000
     71     -66.2207      1.00000
     72     -66.2057      1.00000
     73     -66.2012      1.00000
     74     -66.1580      1.00000
     75     -66.1027      1.00000
     76     -66.0867      1.00000
     77     -66.0457      1.00000
     78     -66.0084      1.00000
     79     -65.9924      1.00000
     80     -65.9461      1.00000
     81     -65.9241      1.00000
     82     -65.9098      1.00000
     83     -65.9014      1.00000
     84     -65.8886      1.00000
     85     -65.8653      1.00000
     86     -65.8506      1.00000
     87     -65.3542      1.00000
     88     -65.3474      1.00000
     89     -65.3158      1.00000
     90     -65.3098      1.00000
     91     -65.2656      1.00000
     92     -65.2609      1.00000
     93     -25.6661      1.00000
     94     -25.3511      1.00000
     95     -24.9437      1.00000
     96     -24.9344      1.00000
     97     -24.9172      1.00000
     98     -24.8629      1.00000
     99     -24.6463      1.00000
    100     -24.6167      1.00000
    101     -24.5163      1.00000
    102     -24.4762      1.00000
    103     -24.3398      1.00000
    104     -24.2872      1.00000
    105     -24.1646      1.00000
    106     -24.1457      1.00000
    107     -23.9051      1.00000
    108     -23.3397      1.00000
    109     -23.3003      1.00000
    110     -23.1357      1.00000
    111     -23.1130      1.00000
    112     -22.9505      1.00000
    113     -22.8702      1.00000
    114     -22.8325      1.00000
    115     -22.7012      1.00000
    116     -22.6157      1.00000
    117     -22.5619      1.00000
    118     -22.5419      1.00000
    119     -22.4721      1.00000
    120     -22.4376      1.00000
    121     -22.3578      1.00000
    122     -22.3117      1.00000
    123     -22.2518      1.00000
    124     -22.2349      1.00000
    125     -22.2182      1.00000
    126     -22.2140      1.00000
    127     -22.1886      1.00000
    128     -22.1422      1.00000
    129     -22.1212      1.00000
    130     -22.0533      1.00000
    131     -22.0129      1.00000
    132     -21.9796      1.00000
    133     -21.9676      1.00000
    134     -21.9628      1.00000
    135     -21.9538      1.00000
    136     -21.9367      1.00000
    137     -21.9292      1.00000
    138     -21.9040      1.00000
    139     -21.8888      1.00000
    140     -21.8790      1.00000
    141     -21.8618      1.00000
    142     -21.8434      1.00000
    143     -21.8268      1.00000
    144     -21.7900      1.00000
    145     -21.7847      1.00000
    146     -21.7503      1.00000
    147     -21.7242      1.00000
    148     -21.7167      1.00000
    149     -21.6985      1.00000
    150     -21.6695      1.00000
    151     -21.6478      1.00000
    152     -21.6267      1.00000
    153     -21.2364      1.00000
    154     -20.7295      1.00000
    155     -20.6395      1.00000
    156     -20.5482      1.00000
    157     -20.4423      1.00000
    158     -20.3649      1.00000
    159     -20.0260      1.00000
    160     -19.9914      1.00000
    161     -19.8097      1.00000
    162     -19.7455      1.00000
    163     -19.7083      1.00000
    164     -19.5403      1.00000
    165     -14.0869      1.00000
    166     -13.2867      1.00000
    167     -13.2492      1.00000
    168     -13.1692      1.00000
    169     -13.0030      1.00000
    170     -12.5836      1.00000
    171     -12.1810      1.00000
    172     -12.1112      1.00000
    173     -12.0624      1.00000
    174     -12.0394      1.00000
    175     -11.7753      1.00000
    176     -11.7698      1.00000
    177     -11.7476      1.00000
    178     -11.4892      1.00000
    179     -11.3665      1.00000
    180     -10.8067      1.00000
    181     -10.7672      1.00000
    182     -10.7288      1.00000
    183     -10.6664      1.00000
    184     -10.4477      1.00000
    185     -10.2911      1.00000
    186     -10.2377      1.00000
    187     -10.1595      1.00000
    188     -10.1177      1.00000
    189     -10.0149      1.00000
    190      -9.9775      1.00000
    191      -9.9071      1.00000
    192      -9.8600      1.00000
    193      -9.7490      1.00000
    194      -9.7253      1.00000
    195      -9.6850      1.00000
    196      -9.5377      1.00000
    197      -9.4882      1.00000
    198      -9.4797      1.00000
    199      -9.3637      1.00000
    200      -9.3192      1.00000
    201      -9.2690      1.00000
    202      -9.2335      1.00000
    203      -9.1331      1.00000
    204      -9.1185      1.00000
    205      -9.0453      1.00000
    206      -8.9994      1.00000
    207      -8.9529      1.00000
    208      -8.8843      1.00000
    209      -8.8755      1.00000
    210      -8.8397      1.00000
    211      -8.8118      1.00000
    212      -8.7977      1.00000
    213      -8.7590      1.00000
    214      -8.7444      1.00000
    215      -8.6935      1.00000
    216      -8.6166      1.00000
    217      -8.5542      1.00000
    218      -8.4987      1.00000
    219      -8.4689      1.00000
    220      -8.4215      1.00000
    221      -8.4086      1.00000
    222      -8.3641      1.00000
    223      -8.2502      1.00000
    224      -8.2003      1.00000
    225      -7.9424      1.00000
    226      -7.8760      1.00000
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    414       6.3213      0.00000
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    520       9.4697      0.00000
 Fermi energy:         1.7475609668

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1693      1.00000
      2    -140.1537      1.00000
      3    -139.8399      1.00000
      4    -139.7643      1.00000
      5    -138.3439      1.00000
      6    -137.8842      1.00000
      7    -137.6434      1.00000
      8    -137.6185      1.00000
      9    -113.2349      1.00000
     10    -106.8280      1.00000
     11    -106.8235      1.00000
     12    -106.8078      1.00000
     13    -106.6876      1.00000
     14    -106.6842      1.00000
     15    -106.6292      1.00000
     16    -106.5023      1.00000
     17    -106.4657      1.00000
     18    -106.3496      1.00000
     19    -106.2532      1.00000
     20    -106.1685      1.00000
     21    -106.1542      1.00000
     22    -105.5840      1.00000
     23    -105.5781      1.00000
     24     -94.4193      1.00000
     25     -94.4037      1.00000
     26     -94.4023      1.00000
     27     -94.3885      1.00000
     28     -94.3379      1.00000
     29     -94.3228      1.00000
     30     -94.0821      1.00000
     31     -94.0703      1.00000
     32     -94.0231      1.00000
     33     -94.0057      1.00000
     34     -93.9957      1.00000
     35     -93.9445      1.00000
     36     -92.5835      1.00000
     37     -92.5594      1.00000
     38     -92.5389      1.00000
     39     -92.1305      1.00000
     40     -92.0906      1.00000
     41     -92.0745      1.00000
     42     -91.9017      1.00000
     43     -91.8772      1.00000
     44     -91.8410      1.00000
     45     -91.8312      1.00000
     46     -91.8163      1.00000
     47     -91.8069      1.00000
     48     -69.1685      1.00000
     49     -69.1284      1.00000
     50     -69.1014      1.00000
     51     -66.5783      1.00000
     52     -66.5631      1.00000
     53     -66.5579      1.00000
     54     -66.5511      1.00000
     55     -66.5461      1.00000
     56     -66.5437      1.00000
     57     -66.5360      1.00000
     58     -66.5335      1.00000
     59     -66.5283      1.00000
     60     -66.4296      1.00000
     61     -66.4263      1.00000
     62     -66.4199      1.00000
     63     -66.4156      1.00000
     64     -66.3996      1.00000
     65     -66.3981      1.00000
     66     -66.3831      1.00000
     67     -66.3608      1.00000
     68     -66.3294      1.00000
     69     -66.2593      1.00000
     70     -66.2344      1.00000
     71     -66.2207      1.00000
     72     -66.2057      1.00000
     73     -66.2012      1.00000
     74     -66.1579      1.00000
     75     -66.1027      1.00000
     76     -66.0867      1.00000
     77     -66.0456      1.00000
     78     -66.0084      1.00000
     79     -65.9924      1.00000
     80     -65.9461      1.00000
     81     -65.9241      1.00000
     82     -65.9098      1.00000
     83     -65.9014      1.00000
     84     -65.8886      1.00000
     85     -65.8653      1.00000
     86     -65.8506      1.00000
     87     -65.3542      1.00000
     88     -65.3474      1.00000
     89     -65.3158      1.00000
     90     -65.3098      1.00000
     91     -65.2656      1.00000
     92     -65.2609      1.00000
     93     -25.6658      1.00000
     94     -25.3507      1.00000
     95     -24.9433      1.00000
     96     -24.9338      1.00000
     97     -24.9161      1.00000
     98     -24.8628      1.00000
     99     -24.6450      1.00000
    100     -24.6151      1.00000
    101     -24.5154      1.00000
    102     -24.4745      1.00000
    103     -24.3397      1.00000
    104     -24.2872      1.00000
    105     -24.1645      1.00000
    106     -24.1457      1.00000
    107     -23.9050      1.00000
    108     -23.3391      1.00000
    109     -23.3002      1.00000
    110     -23.1326      1.00000
    111     -23.1124      1.00000
    112     -22.9497      1.00000
    113     -22.8701      1.00000
    114     -22.8324      1.00000
    115     -22.7002      1.00000
    116     -22.6148      1.00000
    117     -22.5588      1.00000
    118     -22.5410      1.00000
    119     -22.4709      1.00000
    120     -22.4352      1.00000
    121     -22.3575      1.00000
    122     -22.3117      1.00000
    123     -22.2454      1.00000
    124     -22.2337      1.00000
    125     -22.2158      1.00000
    126     -22.2063      1.00000
    127     -22.1885      1.00000
    128     -22.1420      1.00000
    129     -22.1208      1.00000
    130     -22.0489      1.00000
    131     -22.0124      1.00000
    132     -21.9793      1.00000
    133     -21.9672      1.00000
    134     -21.9628      1.00000
    135     -21.9536      1.00000
    136     -21.9366      1.00000
    137     -21.9286      1.00000
    138     -21.9036      1.00000
    139     -21.8886      1.00000
    140     -21.8753      1.00000
    141     -21.8614      1.00000
    142     -21.8431      1.00000
    143     -21.8267      1.00000
    144     -21.7890      1.00000
    145     -21.7844      1.00000
    146     -21.7490      1.00000
    147     -21.7241      1.00000
    148     -21.7167      1.00000
    149     -21.6983      1.00000
    150     -21.6695      1.00000
    151     -21.6477      1.00000
    152     -21.6267      1.00000
    153     -21.1898      1.00000
    154     -20.7294      1.00000
    155     -20.6027      1.00000
    156     -20.5481      1.00000
    157     -20.4422      1.00000
    158     -20.3604      1.00000
    159     -20.0260      1.00000
    160     -19.9912      1.00000
    161     -19.8097      1.00000
    162     -19.7455      1.00000
    163     -19.7082      1.00000
    164     -19.5403      1.00000
    165     -14.0865      1.00000
    166     -13.2845      1.00000
    167     -13.2488      1.00000
    168     -13.1683      1.00000
    169     -13.0025      1.00000
    170     -12.5830      1.00000
    171     -12.1798      1.00000
    172     -12.1106      1.00000
    173     -12.0616      1.00000
    174     -12.0380      1.00000
    175     -11.7752      1.00000
    176     -11.7692      1.00000
    177     -11.7473      1.00000
    178     -11.4890      1.00000
    179     -11.3664      1.00000
    180     -10.8060      1.00000
    181     -10.7666      1.00000
    182     -10.7274      1.00000
    183     -10.6657      1.00000
    184     -10.4462      1.00000
    185     -10.2892      1.00000
    186     -10.2364      1.00000
    187     -10.1584      1.00000
    188     -10.1170      1.00000
    189     -10.0142      1.00000
    190      -9.9768      1.00000
    191      -9.9056      1.00000
    192      -9.8588      1.00000
    193      -9.7484      1.00000
    194      -9.7247      1.00000
    195      -9.6828      1.00000
    196      -9.5371      1.00000
    197      -9.4869      1.00000
    198      -9.4790      1.00000
    199      -9.3625      1.00000
    200      -9.3190      1.00000
    201      -9.2681      1.00000
    202      -9.2325      1.00000
    203      -9.1319      1.00000
    204      -9.1179      1.00000
    205      -9.0444      1.00000
    206      -8.9988      1.00000
    207      -8.9524      1.00000
    208      -8.8838      1.00000
    209      -8.8752      1.00000
    210      -8.8395      1.00000
    211      -8.8115      1.00000
    212      -8.7975      1.00000
    213      -8.7589      1.00000
    214      -8.7419      1.00000
    215      -8.6933      1.00000
    216      -8.6163      1.00000
    217      -8.5538      1.00000
    218      -8.4980      1.00000
    219      -8.4682      1.00000
    220      -8.4206      1.00000
    221      -8.4084      1.00000
    222      -8.3627      1.00000
    223      -8.2496      1.00000
    224      -8.1999      1.00000
    225      -7.9412      1.00000
    226      -7.8596      1.00000
    227      -7.6161      1.00000
    228      -7.5965      1.00000
    229      -7.4157      1.00000
    230      -7.3727      1.00000
    231      -7.3363      1.00000
    232      -7.3046      1.00000
    233      -7.1637      1.00000
    234      -7.1183      1.00000
    235      -7.0880      1.00000
    236      -7.0288      1.00000
    237      -6.9710      1.00000
    238      -6.9648      1.00000
    239      -6.8284      1.00000
    240      -6.7974      1.00000
    241      -6.7109      1.00000
    242      -6.6962      1.00000
    243      -6.6553      1.00000
    244      -6.5991      1.00000
    245      -6.5855      1.00000
    246      -6.5454      1.00000
    247      -6.5430      1.00000
    248      -6.5113      1.00000
    249      -6.5059      1.00000
    250      -6.4766      1.00000
    251      -6.4647      1.00000
    252      -6.4526      1.00000
    253      -6.4092      1.00000
    254      -6.3830      1.00000
    255      -6.3705      1.00000
    256      -6.3508      1.00000
    257      -6.3321      1.00000
    258      -6.3019      1.00000
    259      -6.2807      1.00000
    260      -6.2428      1.00000
    261      -6.2121      1.00000
    262      -6.1481      1.00000
    263      -6.1311      1.00000
    264      -6.0835      1.00000
    265      -6.0649      1.00000
    266      -5.9571      1.00000
    267      -5.9240      1.00000
    268      -5.8628      1.00000
    269      -5.8526      1.00000
    270      -5.8287      1.00000
    271      -5.8171      1.00000
    272      -5.8051      1.00000
    273      -5.7945      1.00000
    274      -5.7739      1.00000
    275      -5.7275      1.00000
    276      -5.6898      1.00000
    277      -5.6778      1.00000
    278      -5.5414      1.00000
    279      -5.4959      1.00000
    280      -5.4777      1.00000
    281      -5.4562      1.00000
    282      -5.4368      1.00000
    283      -5.4129      1.00000
    284      -5.3781      1.00000
    285      -5.3428      1.00000
    286      -5.3367      1.00000
    287      -5.3211      1.00000
    288      -5.3060      1.00000
    289      -5.2957      1.00000
    290      -5.2596      1.00000
    291      -5.2518      1.00000
    292      -5.2275      1.00000
    293      -5.1998      1.00000
    294      -5.1768      1.00000
    295      -5.1422      1.00000
    296      -5.1324      1.00000
    297      -5.1161      1.00000
    298      -5.0959      1.00000
    299      -5.0929      1.00000
    300      -5.0807      1.00000
    301      -5.0698      1.00000
    302      -5.0359      1.00000
    303      -5.0174      1.00000
    304      -5.0119      1.00000
    305      -4.9992      1.00000
    306      -4.9705      1.00000
    307      -4.9323      1.00000
    308      -4.9244      1.00000
    309      -4.8844      1.00000
    310      -4.8398      1.00000
    311      -4.8186      1.00000
    312      -4.7730      1.00000
    313      -4.7527      1.00000
    314      -4.6890      1.00000
    315      -4.6609      1.00000
    316      -4.6395      1.00000
    317      -4.6023      1.00000
    318      -4.5678      1.00000
    319      -4.5128      1.00000
    320      -4.4982      1.00000
    321      -4.4608      1.00000
    322      -4.4299      1.00000
    323      -4.3706      1.00000
    324      -4.3347      1.00000
    325      -4.3297      1.00000
    326      -4.2803      1.00000
    327      -4.2603      1.00000
    328      -4.2574      1.00000
    329      -4.2086      1.00000
    330      -4.1863      1.00000
    331      -4.1651      1.00000
    332      -4.1401      1.00000
    333      -4.1148      1.00000
    334      -4.0779      1.00000
    335      -4.0614      1.00000
    336      -4.0244      1.00000
    337      -4.0134      1.00000
    338      -4.0031      1.00000
    339      -3.9821      1.00000
    340      -3.9685      1.00000
    341      -3.9489      1.00000
    342      -3.9053      1.00000
    343      -3.8962      1.00000
    344      -3.8824      1.00000
    345      -3.8579      1.00000
    346      -3.8398      1.00000
    347      -3.8208      1.00000
    348      -3.8139      1.00000
    349      -3.7854      1.00000
    350      -3.7828      1.00000
    351      -3.7515      1.00000
    352      -3.7143      1.00000
    353      -3.6873      1.00000
    354      -3.6340      1.00000
    355      -3.6036      1.00000
    356      -3.5943      1.00000
    357      -3.5566      1.00000
    358      -3.5200      1.00000
    359      -3.4891      1.00000
    360      -3.4731      1.00000
    361      -3.4323      1.00000
    362      -3.3965      1.00000
    363      -3.3738      1.00000
    364      -3.3656      1.00000
    365      -3.3462      1.00000
    366      -3.3152      1.00000
    367      -3.2878      1.00000
    368      -3.2328      1.00000
    369      -3.2029      1.00000
    370      -3.1525      1.00000
    371      -3.0209      1.00000
    372      -2.9084      1.00000
    373      -2.8548      1.00000
    374      -2.7732      1.00000
    375      -2.6550      1.00000
    376      -2.6023      1.00000
    377      -2.5980      1.00000
    378      -2.5189      1.00000
    379      -2.1981      1.00000
    380      -2.1265      1.00000
    381       0.2525      1.00000
    382       0.2790      1.00000
    383       0.2997      1.00000
    384       0.3345      1.00000
    385       0.5385      1.00000
    386       2.5252      0.00000
    387       3.4445      0.00000
    388       4.0777      0.00000
    389       4.1707      0.00000
    390       4.5620      0.00000
    391       4.6798      0.00000
    392       4.7451      0.00000
    393       4.7895      0.00000
    394       4.9083      0.00000
    395       5.0897      0.00000
    396       5.2159      0.00000
    397       5.2827      0.00000
    398       5.3323      0.00000
    399       5.3697      0.00000
    400       5.3908      0.00000
    401       5.5156      0.00000
    402       5.5219      0.00000
    403       5.6019      0.00000
    404       5.6135      0.00000
    405       5.6766      0.00000
    406       5.7605      0.00000
    407       5.9588      0.00000
    408       6.0600      0.00000
    409       6.1156      0.00000
    410       6.1338      0.00000
    411       6.1710      0.00000
    412       6.2788      0.00000
    413       6.2863      0.00000
    414       6.3587      0.00000
    415       6.3811      0.00000
    416       6.4465      0.00000
    417       6.4755      0.00000
    418       6.5025      0.00000
    419       6.5618      0.00000
    420       6.5782      0.00000
    421       6.5878      0.00000
    422       6.6374      0.00000
    423       6.7032      0.00000
    424       6.7336      0.00000
    425       6.7596      0.00000
    426       6.8050      0.00000
    427       6.8164      0.00000
    428       6.8389      0.00000
    429       6.8672      0.00000
    430       6.8747      0.00000
    431       6.9295      0.00000
    432       6.9380      0.00000
    433       6.9475      0.00000
    434       6.9869      0.00000
    435       7.0118      0.00000
    436       7.0376      0.00000
    437       7.0471      0.00000
    438       7.0964      0.00000
    439       7.1075      0.00000
    440       7.1204      0.00000
    441       7.1478      0.00000
    442       7.1961      0.00000
    443       7.2120      0.00000
    444       7.2421      0.00000
    445       7.2874      0.00000
    446       7.3089      0.00000
    447       7.3285      0.00000
    448       7.3670      0.00000
    449       7.3795      0.00000
    450       7.4198      0.00000
    451       7.4420      0.00000
    452       7.4779      0.00000
    453       7.5027      0.00000
    454       7.5322      0.00000
    455       7.5385      0.00000
    456       7.5792      0.00000
    457       7.6059      0.00000
    458       7.6471      0.00000
    459       7.6893      0.00000
    460       7.7036      0.00000
    461       7.7190      0.00000
    462       7.7430      0.00000
    463       7.7616      0.00000
    464       7.7952      0.00000
    465       7.8297      0.00000
    466       7.8542      0.00000
    467       7.8605      0.00000
    468       7.8833      0.00000
    469       7.9107      0.00000
    470       7.9502      0.00000
    471       7.9559      0.00000
    472       8.0070      0.00000
    473       8.0490      0.00000
    474       8.0576      0.00000
    475       8.0842      0.00000
    476       8.1057      0.00000
    477       8.1244      0.00000
    478       8.1590      0.00000
    479       8.1774      0.00000
    480       8.2322      0.00000
    481       8.2516      0.00000
    482       8.2680      0.00000
    483       8.3006      0.00000
    484       8.3272      0.00000
    485       8.3737      0.00000
    486       8.3850      0.00000
    487       8.4134      0.00000
    488       8.4706      0.00000
    489       8.4881      0.00000
    490       8.5301      0.00000
    491       8.5650      0.00000
    492       8.6313      0.00000
    493       8.6454      0.00000
    494       8.6842      0.00000
    495       8.6898      0.00000
    496       8.7463      0.00000
    497       8.7684      0.00000
    498       8.7843      0.00000
    499       8.8073      0.00000
    500       8.8530      0.00000
    501       8.8672      0.00000
    502       8.8988      0.00000
    503       8.9391      0.00000
    504       8.9468      0.00000
    505       8.9703      0.00000
    506       8.9952      0.00000
    507       9.0340      0.00000
    508       9.0462      0.00000
    509       9.1067      0.00000
    510       9.1507      0.00000
    511       9.1614      0.00000
    512       9.2102      0.00000
    513       9.2270      0.00000
    514       9.2819      0.00000
    515       9.3241      0.00000
    516       9.3367      0.00000
    517       9.3614      0.00000
    518       9.3787      0.00000
    519       9.4044      0.00000
    520       9.4919      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.977  15.929 -16.230   0.015   0.009  -0.023   0.014   0.007
 15.929   3.731  -6.565  -0.009  -0.001   0.007  -0.010  -0.000
-16.230  -6.565  15.477   0.013  -0.001  -0.009   0.004  -0.000
  0.015  -0.009   0.013 -72.788  -0.018  -0.011 -63.468  -0.015
  0.009  -0.001  -0.001  -0.018 -72.833   0.003  -0.015 -63.507
 -0.023   0.007  -0.009  -0.011   0.003 -72.812  -0.010   0.002
  0.014  -0.010   0.004 -63.468  -0.015  -0.010 -55.395  -0.013
  0.007  -0.000  -0.000  -0.015 -63.507   0.002  -0.013 -55.429
 -0.020   0.006  -0.006  -0.010   0.002 -63.489  -0.008   0.002
  0.042   0.015  -0.056   8.851  -0.006  -0.006   5.234  -0.003
  0.002  -0.002   0.007  -0.006   8.836  -0.001  -0.003   5.231
 -0.024  -0.004   0.011  -0.006  -0.001   8.847   0.001  -0.002
 -0.015   0.001  -0.038  -0.020  -0.002   0.019  -0.015  -0.002
 -0.020   0.002  -0.015   0.009   0.022  -0.002   0.010   0.019
 -0.023   0.002  -0.024  -0.010   0.007   0.011  -0.007   0.005
  0.003   0.001   0.005  -0.002  -0.021   0.008  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.020  -0.001  -0.020  -0.016  -0.001
 -0.006  -0.010   0.063   0.030  -0.003  -0.025   0.024  -0.002
  0.010  -0.005   0.023   0.000  -0.016  -0.003  -0.001  -0.018
  0.007  -0.007   0.039   0.020  -0.009  -0.014   0.017  -0.007
  0.002   0.001  -0.012  -0.003   0.015  -0.005  -0.002   0.014
 -0.001  -0.006   0.038   0.026  -0.002   0.010   0.024  -0.002
  0.017   0.027  -0.012  -0.036   0.006   0.035  -0.034   0.007
 -0.002   0.011  -0.007  -0.010   0.018   0.006  -0.011   0.016
  0.003   0.018  -0.010  -0.030   0.008   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.006  -0.011  -0.001   0.007  -0.009
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.003  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.019   0.015   0.001
  0.005   0.005  -0.000   0.011   0.012   0.004   0.009   0.013
 -0.008  -0.008   0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.003   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.942  15.897 -16.234  -0.002   0.012  -0.013  -0.003   0.010
 15.897   3.755  -6.494   0.001  -0.003   0.000   0.002  -0.003
-16.234  -6.494  15.887  -0.033   0.007   0.016  -0.020   0.004
 -0.002   0.001  -0.033 -72.738  -0.007   0.012 -63.421  -0.009
  0.012  -0.003   0.007  -0.007 -72.743   0.002  -0.009 -63.441
 -0.013   0.000   0.016   0.012   0.002 -72.734   0.002   0.004
 -0.003   0.002  -0.020 -63.421  -0.009   0.002 -55.349  -0.010
  0.010  -0.003   0.004  -0.009 -63.441   0.004  -0.010 -55.376
 -0.010  -0.001   0.008   0.002   0.004 -63.428  -0.005   0.004
 -0.013  -0.004   0.040   8.767   0.029   0.086   5.153   0.032
  0.012   0.002  -0.006   0.029   8.904  -0.015   0.032   5.307
  0.006   0.006  -0.033   0.086  -0.015   8.871   0.094  -0.017
  0.007  -0.045   0.051  -0.005  -0.005   0.012  -0.005  -0.004
 -0.009  -0.016   0.019   0.015   0.023  -0.005   0.014   0.023
 -0.008  -0.026   0.031  -0.000   0.004   0.006  -0.001   0.003
  0.004   0.008  -0.009  -0.005  -0.020   0.009  -0.004  -0.020
 -0.001  -0.027   0.032  -0.011  -0.003  -0.025  -0.012  -0.003
 -0.073   0.022   0.097   0.002   0.002  -0.007   0.002   0.001
 -0.017   0.007   0.035  -0.010  -0.010   0.002  -0.009  -0.008
 -0.034   0.013   0.060  -0.000  -0.007  -0.003   0.000  -0.006
  0.010  -0.004  -0.019   0.002   0.010  -0.008   0.001   0.007
 -0.040   0.014   0.059   0.003   0.001   0.013   0.003   0.001
  0.131   0.056  -0.025   0.021  -0.000  -0.025   0.021   0.000
  0.042   0.022  -0.011   0.010  -0.024  -0.000   0.008  -0.026
  0.074   0.036  -0.017   0.017   0.011  -0.009   0.016   0.011
 -0.022  -0.011   0.006  -0.000   0.013   0.009   0.000   0.015
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.030   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.009   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.007
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.003
  0.003   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.081   0.014   0.050  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.005   0.005  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.112  -0.001  -0.135   0.004   0.019   0.144  -0.004  -0.019  -0.005   0.000   0.001   0.206   0.084   0.132  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.135   0.002   2.524  -0.097  -0.277  -0.576   0.103   0.295   0.016  -0.003  -0.007   0.058   0.052   0.061  -0.030
  0.000   0.004  -0.000  -0.097   2.037   0.047   0.103  -0.057  -0.050  -0.003   0.003   0.001  -0.037   0.036  -0.035  -0.040
  0.000   0.019  -0.001  -0.277   0.047   2.178   0.295  -0.050  -0.209  -0.007   0.001   0.007  -0.056  -0.028  -0.014   0.010
 -0.000   0.144  -0.002  -0.576   0.103   0.295   0.636  -0.109  -0.315  -0.017   0.003   0.008  -0.063  -0.057  -0.066   0.033
 -0.000  -0.004   0.000   0.103  -0.057  -0.050  -0.109   0.084   0.052   0.003  -0.002  -0.001   0.041  -0.039   0.038   0.044
 -0.000  -0.019   0.001   0.295  -0.050  -0.209  -0.315   0.052   0.246   0.008  -0.001  -0.006   0.060   0.030   0.016  -0.011
  0.001  -0.005   0.000   0.016  -0.003  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.058  -0.037  -0.056  -0.063   0.041   0.060   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.052   0.036  -0.028  -0.057  -0.039   0.030   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.132  -0.000   0.061  -0.035  -0.014  -0.066   0.038   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.030  -0.040   0.010   0.033   0.044  -0.011  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.027  -0.061  -0.043   0.029   0.067   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.013  -0.000  -0.037   0.007   0.024   0.040  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.026  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.000  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.002  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.000   0.000  -0.000  -0.006   0.004   0.001   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.020  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.705  -0.001  -0.382   0.059   0.185   0.417  -0.064  -0.202  -0.012   0.002   0.006  -0.196  -0.072  -0.122   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.382   0.001   0.188  -0.029  -0.085  -0.212   0.034   0.098   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.059  -0.000  -0.029   0.010   0.013   0.034  -0.009  -0.016  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.185  -0.000  -0.085   0.013   0.049   0.098  -0.016  -0.054  -0.002   0.000   0.001  -0.084  -0.011  -0.033   0.012
  0.000   0.417  -0.001  -0.212   0.034   0.098   0.239  -0.039  -0.113  -0.007   0.001   0.003  -0.098  -0.036  -0.078   0.013
 -0.000  -0.064   0.000   0.034  -0.009  -0.016  -0.039   0.007   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.031
 -0.000  -0.202   0.001   0.098  -0.016  -0.054  -0.113   0.018   0.059   0.003  -0.001  -0.002   0.091   0.012   0.036  -0.013
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.001   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.196   0.001   0.090  -0.012  -0.084  -0.098   0.013   0.091   0.003  -0.000  -0.003   0.042   0.017   0.029  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.011  -0.036   0.061   0.012   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.122   0.001   0.072   0.002  -0.033  -0.078  -0.002   0.036   0.003   0.000  -0.001   0.029   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.012   0.013  -0.031  -0.013  -0.000   0.001   0.000  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.117   0.001   0.093  -0.008   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2802: real time      0.2810
    STRESS:  cpu time      3.2031: real time      3.2153
    FORCOR:  cpu time      0.4632: real time      0.4643
    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   965.63363   965.63363   965.63363
  Ewald   -1108.81766  -199.17625 -2611.78088  1057.10079   157.83408   468.52611
  Hartree 22047.79064 22807.23273 20689.94736  1021.56673   130.41362   421.71812
  E(xc)   -4580.83057 -4580.94011 -4580.07324     0.27375    -0.17476     0.29688
  Local  -36298.71841-37962.85633-33441.31014 -2086.28420  -284.35489  -888.04585
  n-local   426.74545   429.57784   416.06066    -1.46195     9.51654     1.64292
  augment  3760.89435  3759.64490  3762.51736     2.15112    -0.30514     0.47847
  Kinetic 14786.98622 14780.19312 14798.44343     6.55715   -12.89463    -4.55394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31634    -0.69046    -0.56181    -0.09660     0.03482     0.06272
  in kB      -0.21381    -0.46667    -0.37972    -0.06529     0.02353     0.04239
  external pressure =       -0.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.50
      direct lattice vectors                 reciprocal lattice vectors
    13.755229375  0.082709462  0.009292401     0.072448365  0.041820115 -0.000301103
    -6.810714319 11.799149054  0.055295857    -0.000507546  0.084461083 -0.000464086
     0.014278305  0.080063973 14.555587132    -0.000044323 -0.000347561  0.068704096

  length of vectors
    13.755481175 13.623832264 14.555814332     0.083652724  0.084463883  0.068704990


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.837E+03 0.438E+03   -.123E+04 0.843E+03 -.437E+03   0.295E+01 -.699E+01 -.341E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.569E+01 -.798E+01 -.254E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.152E+02 -.211E+03 0.278E+03   0.132E+02 0.205E+03 -.281E+03   0.201E+01 0.504E+01 0.262E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.172E+03 0.404E+03   -.103E+03 -.177E+03 -.404E+03   0.141E+01 0.577E+01 0.591E-02
   -.302E+03 0.878E+02 -.260E+03   0.305E+03 -.821E+02 0.257E+03   -.279E+01 -.571E+01 0.251E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.304E+01 -.775E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.554E+00 0.147E+01 -.854E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.423E+00 0.274E+00 -.989E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.379E+01 0.331E+01 0.371E+01
   -.283E+03 0.384E+02 -.127E+03   0.283E+03 -.384E+02 0.127E+03   0.192E+00 0.590E-01 0.774E+00
   0.758E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.244E+01
   0.186E+03 0.110E+03 -.835E+02   -.185E+03 -.108E+03 0.827E+02   -.704E+00 -.154E+01 0.824E+00
   -.198E+02 0.288E+03 0.113E+03   0.140E+02 -.286E+03 -.116E+03   0.579E+01 -.223E+01 0.295E+01
   -.245E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.910E+02   -.363E+01 0.321E+01 -.796E+01
   -.215E+03 -.144E+03 0.278E+03   0.217E+03 0.144E+03 -.270E+03   -.253E+01 0.826E+00 -.754E+01
   -.880E+01 0.358E+03 0.267E+03   0.750E+01 -.351E+03 -.268E+03   0.126E+01 -.668E+01 0.288E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.194E+01 0.835E+01 -.142E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.275E+01 -.856E+00 0.797E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.200E+03   -.586E+01 0.199E+01 -.326E+01
   0.111E+03 0.353E+03 -.373E+03   -.113E+03 -.348E+03 0.369E+03   0.175E+01 -.486E+01 0.333E+01
   -.546E+01 -.900E+02 -.628E+02   0.536E+01 0.906E+02 0.631E+02   0.115E+00 -.623E+00 -.257E+00
   -.152E+02 -.128E+03 -.123E+03   0.154E+02 0.126E+03 0.127E+03   -.242E+00 0.149E+01 -.458E+01
   0.148E+03 0.372E+02 -.106E+03   -.152E+03 -.376E+02 0.103E+03   0.351E+01 0.475E+00 0.281E+01
   0.133E+03 0.379E+02 -.825E+02   -.135E+03 -.367E+02 0.784E+02   0.196E+01 -.132E+01 0.419E+01
   0.815E+02 -.282E+02 -.396E+02   -.799E+02 0.302E+02 0.366E+02   -.157E+01 -.200E+01 0.313E+01
   -.815E+02 -.149E+03 -.149E+03   0.828E+02 0.149E+03 0.154E+03   -.129E+01 0.110E+00 -.498E+01
   -.972E+02 0.772E+02 -.668E+02   0.965E+02 -.769E+02 0.664E+02   0.781E+00 -.265E+00 0.394E+00
   0.267E+02 0.157E+03 0.260E+02   -.281E+02 -.156E+03 -.301E+02   0.151E+01 -.106E+01 0.431E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.419E+02   -.246E+01 0.189E+01 -.400E+01
   0.130E+02 0.121E+03 0.127E+03   -.130E+02 -.120E+03 -.131E+03   -.142E-01 -.144E+01 0.474E+01
   0.197E+02 0.103E+03 0.876E+02   -.198E+02 -.103E+03 -.878E+02   0.132E+00 0.542E+00 0.203E+00
   -.155E+03 -.404E+02 0.111E+03   0.159E+03 0.408E+02 -.109E+03   -.335E+01 -.435E+00 -.272E+01
   0.946E+02 -.715E+02 0.870E+02   -.942E+02 0.711E+02 -.867E+02   -.449E+00 0.377E+00 -.299E+00
   -.106E+03 0.120E+02 0.698E+02   0.104E+03 -.139E+02 -.673E+02   0.177E+01 0.199E+01 -.267E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.444E+02 0.227E+03   -.277E+01 0.250E+02 -.153E+02
   -.131E+03 0.456E+01 -.293E+03   0.132E+03 -.332E+02 0.309E+03   -.706E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.247E+02 0.202E+03   0.244E+03 0.260E+02 -.208E+03   -.214E+02 -.133E+01 0.687E+01
   0.160E+03 -.225E+02 0.119E+03   -.164E+03 0.505E+02 -.132E+03   0.359E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.136E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.302E+00
   0.293E+02 -.214E+03 -.250E+03   -.846E+01 0.232E+03 0.270E+03   -.209E+02 -.175E+02 -.201E+02
   0.167E+03 -.172E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.727E+01 0.310E+03   -.130E+03 0.358E+02 -.327E+03   0.313E+00 -.286E+02 0.171E+02
   -.236E+03 0.448E+02 -.358E+03   0.241E+03 -.717E+02 0.375E+03   -.496E+01 0.270E+02 -.175E+02
   -.251E+03 0.711E+02 0.143E+03   0.271E+03 -.691E+02 -.140E+03   -.205E+02 -.200E+01 -.319E+01
   0.207E+03 -.259E+02 -.180E+03   -.227E+03 0.234E+02 0.181E+03   0.192E+02 0.254E+01 -.158E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.207E+02
   0.245E+03 0.217E+02 -.259E+03   -.266E+03 -.229E+02 0.266E+03   0.214E+02 0.115E+01 -.756E+01
   -.427E+02 0.204E+03 0.270E+03   0.218E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.869E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.129E+00
   -.226E+03 0.128E+03 0.356E+03   0.219E+03 -.140E+03 -.382E+03   0.783E+01 0.124E+02 0.261E+02
   -.170E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.719E+01
   -.172E+03 -.312E+03 0.467E+02   0.164E+03 0.345E+03 -.412E+02   0.765E+01 -.331E+02 -.546E+01
   0.408E+03 -.581E+02 -.151E+02   -.435E+03 0.444E+02 0.289E+02   0.278E+02 0.138E+02 -.138E+02
   -.200E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.441E+02   0.171E+03 0.403E+03 -.453E+02   0.142E+02 -.314E+02 0.116E+01
   0.387E+03 -.199E+03 -.138E+02   -.415E+03 0.198E+03 0.295E+02   0.274E+02 0.770E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.911E+01 0.100E+02 -.113E+02
   0.301E+03 -.288E+03 0.557E+02   -.331E+03 0.289E+03 -.404E+02   0.293E+02 -.689E+00 -.153E+02
   -.552E+02 0.273E+03 0.533E+02   0.751E+02 -.275E+03 -.389E+02   -.200E+02 0.175E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.384E+02   0.426E+03 -.206E+03 0.271E+02   -.308E+02 -.257E+01 0.114E+02
   0.183E+03 -.848E+02 0.223E+03   -.192E+03 0.904E+02 -.233E+03   0.978E+01 -.570E+01 0.977E+01
   0.610E+02 -.289E+03 -.216E+02   -.816E+02 0.295E+03 0.574E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.568E+02 0.276E+02   0.423E+03 -.425E+02 -.410E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.998E+01   0.409E+03 -.196E+03 -.690E+01   -.268E+02 0.383E+00 0.169E+02
   0.134E+03 0.385E+03 -.195E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.313E+02 0.780E+00
   0.191E+03 0.291E+03 -.827E+02   -.184E+03 -.322E+03 0.757E+02   -.681E+01 0.311E+02 0.697E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.383E+02   -.847E+01 0.338E+02 0.379E+01
   0.885E+02 -.104E+03 -.301E+03   -.673E+02 0.110E+03 0.325E+03   -.212E+02 -.609E+01 -.244E+02
   0.472E+02 -.238E+03 -.344E+03   -.238E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.858E+02 0.338E+03   0.115E+02 -.209E+02 -.180E+02
   -.946E+01 0.281E+03 0.266E+03   -.146E+02 -.294E+03 -.290E+03   0.241E+02 0.138E+02 0.243E+02
   -.117E+03 -.153E+03 0.208E+03   0.132E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.161E+02 -.206E+02 -.111E+02
   -.656E+02 0.136E+03 0.331E+03   0.434E+02 -.142E+03 -.354E+03   0.223E+02 0.596E+01 0.231E+02
   0.122E+03 0.983E+02 -.182E+03   -.142E+03 -.838E+02 0.192E+03   0.205E+02 -.146E+02 -.992E+01
   -.138E+03 -.118E+03 0.220E+03   0.158E+03 0.103E+03 -.231E+03   -.200E+02 0.148E+02 0.108E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.895E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.186E+02 -.272E+03 -.361E+03   0.541E+01 0.287E+03 0.385E+03   -.241E+02 -.153E+02 -.237E+02
   -.491E+02 0.236E+03 0.369E+03   0.263E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.220E+02
   0.242E+03 -.998E+02 0.379E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.717E+02 -.378E+03   0.208E+03 -.697E+02 0.398E+03   -.996E+01 -.190E+01 -.195E+02
   0.503E+02 -.266E+02 0.551E+03   -.587E+02 0.257E+02 -.576E+03   0.844E+01 0.825E+00 0.248E+02
   0.178E+03 -.138E+02 0.305E+03   -.172E+03 0.333E+02 -.328E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.322E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.188E+01 0.210E+02 -.242E+02
   -.230E+03 0.955E+02 -.419E+03   0.243E+03 -.935E+02 0.442E+03   -.126E+02 -.188E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.466E+02   0.333E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.310E+03 0.214E+03   0.606E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.858E+02   -.146E+03 -.297E+03 0.598E+02   -.116E-01 0.167E+02 0.260E+02
   -.502E+03 0.411E+02 0.389E+02   0.525E+03 -.466E+02 -.462E+02   -.229E+02 0.550E+01 0.729E+01
   0.165E+03 0.365E+03 -.244E+01   -.169E+03 -.391E+03 -.216E+02   0.378E+01 0.265E+02 0.242E+02
   0.839E+02 0.278E+03 0.116E+02   -.843E+02 -.303E+03 -.337E+02   0.419E+00 0.252E+02 0.222E+02
   -.373E+03 0.755E+02 -.731E+02   0.398E+03 -.837E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.399E+03 0.672E+02 0.100E+03   0.417E+03 -.722E+02 -.107E+03   -.172E+02 0.503E+01 0.709E+01
   -.465E+02 -.276E+03 -.210E+03   0.472E+02 0.285E+03 0.202E+03   -.709E+00 -.852E+01 0.789E+01
   0.431E+03 -.578E+02 -.118E+03   -.449E+03 0.626E+02 0.126E+03   0.182E+02 -.477E+01 -.711E+01
   -.869E+02 0.317E+03 0.149E+03   0.869E+02 -.334E+03 -.140E+03   -.162E-01 0.172E+02 -.817E+01
   0.310E+03 0.179E+03 -.118E+03   -.327E+03 -.174E+03 0.125E+03   0.165E+02 -.440E+01 -.752E+01
   0.377E+03 -.801E+02 0.106E+03   -.403E+03 0.884E+02 -.875E+02   0.256E+02 -.830E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.770E+02   -.505E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.200E+03   -.452E+01 0.140E+02 -.769E+01
   -.174E+03 -.351E+03 -.136E+02   0.179E+03 0.376E+03 0.372E+02   -.508E+01 -.259E+02 -.236E+02
   -.997E+02 -.272E+03 0.551E+02   0.100E+03 0.296E+03 -.326E+02   -.695E+00 -.238E+02 -.226E+02
   -.149E+03 -.277E+03 0.659E+02   0.149E+03 0.293E+03 -.399E+02   0.229E+00 -.157E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.110E+02 -.394E+01 0.363E+01   0.105E-11 0.853E-12 -.568E-13   -.114E+02 0.392E+01 -.348E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23251      6.27997      4.44884        -0.115911     -0.199201      0.313181
      1.53756      5.25787     11.29309         0.002214      0.021127     -0.026046
      8.42876      1.31480      6.39993         0.001996      0.037537     -0.025186
     -1.48036     10.66133      8.21522        -0.038639     -0.001287      0.009063
      5.44102      6.71031      3.31377         0.017077     -0.014244     -0.023531
     -3.00205      8.00965      8.10546         0.006128      0.012016      0.001185
      3.85322      4.13338      3.33020         0.036565      0.017305     -0.017323
      3.19070      7.87856     11.26172         0.004383     -0.018519     -0.007171
      9.95381      3.95279      6.53032        -0.029648     -0.013185      0.019758
     -3.66162     11.85988     13.07662        -0.010229      0.001114      0.015164
     -1.52362      2.75841     12.98889         0.005156     -0.008172     -0.002172
      5.38430      9.18314     13.16905         0.018979      0.018896      0.024717
     -5.23330      9.16559      1.63906        -0.020926     -0.005169     -0.002155
      1.57485      2.76007      1.50421        -0.027611     -0.036132     -0.007469
     10.62384      0.11274      1.54014        -0.007234     -0.009634     -0.022877
     -1.51000      5.27584      8.15352        -0.024091     -0.002365     -0.015511
      3.16756      7.85199      8.20502         0.014013      0.000842     -0.037057
     10.00718      3.93230      3.36869         0.002960      0.029987     -0.034838
      5.34617      1.37703      3.37727        -0.033651      0.036401      0.023239
      1.65923     10.63792     11.22033         0.013337     -0.011622      0.019174
     -3.04148      8.03926     11.25491         0.011312      0.006371      0.012205
      8.47181      6.68779      6.46862         0.003973     -0.006130      0.009489
      3.81267      4.13677      6.42852         0.016825      0.044569     -0.067861
     -1.48893      2.69317      1.63081         0.003654     -0.005424      0.002837
     -1.42689     10.72978     11.34556        -0.017888     -0.010888      0.006735
     -1.47823      5.30505     11.35509        -0.021828     -0.015475      0.061053
      5.37968      1.32291      6.44531        -0.012059     -0.050663     -0.074025
      5.46123      9.20018      1.71214         0.051962      0.009401     -0.019067
      5.43293      6.75766      6.48084        -0.023691     -0.041753     -0.005611
     -3.68679     11.81257      1.58293        -0.003664      0.018252      0.000408
      1.53208      5.17212      8.16780         0.032144     -0.011299     -0.004177
      1.58034     10.63872      8.13945         0.013323     -0.027144      0.010800
      8.39921      1.25638      3.25540         0.078395      0.000336      0.007890
      8.46636      9.29105     13.00360        -0.003626      0.007931      0.019143
      8.45390      6.66810      3.26020         0.003095      0.022619     -0.036676
     10.65150      0.17338     13.04417         0.003238      0.021014      0.029705
      1.53956      2.80036     12.94616        -0.004904      0.013738      0.030331
     11.77669      1.35028      1.94156         0.008751      0.031093      0.007786
     -1.89291      9.32880     11.67227        -0.004506      0.003650      0.000849
      0.01451      5.49744     11.82935         0.017129     -0.006438     -0.011396
     -1.80915      6.94850      7.94765         0.011722      0.000435      0.010796
      1.97184      6.60342      7.90961        -0.013888     -0.007638      0.013019
      6.86420      1.59334      6.83028         0.028593      0.009932      0.002473
      4.90072     10.87504     13.13455         0.003725     -0.009965      0.015255
      6.87101      9.58939      2.14052        -0.003929     -0.027674      0.000827
     -4.80962     10.62933     12.65305         0.003465     -0.007428     -0.010338
      8.87116      2.65027      2.91166        -0.001876      0.001578     -0.010135
      5.01762      5.33444      6.84722         0.004003      0.002478     -0.022777
      5.02557      3.04475      3.46136        -0.005789     -0.028202      0.049514
      2.01767      8.98420     11.26498        -0.010922      0.021165     -0.026741
      0.08177     10.38944      7.79440        -0.002451      0.010790     -0.003209
      8.76365      5.01516      6.70396        -0.006578      0.012783     -0.018193
      0.13071      2.45402     12.48479        -0.029825      0.012367      0.000188
      2.00690      1.05376      1.50213        -0.014656      0.012952     -0.026112
      6.96489      6.47368      2.77886         0.058188      0.036843     -0.010440
     11.39684      3.80310      2.33857        -0.000231     -0.003060     -0.002858
     -2.29329     11.78621     12.00161         0.004426     -0.003585      0.003237
     -2.08361      4.17855     12.17642         0.026129      0.020617     -0.008982
     11.19271      4.21550      7.48594         0.004224      0.020023      0.014681
      4.42416      7.77268      6.98451        -0.023776     -0.007655      0.007745
      4.86725      0.27248      7.45747         0.004089     -0.010749      0.021977
      4.32612      8.17143     12.33462        -0.001695      0.005472      0.003916
      4.92180      8.12204      2.69715        -0.014095      0.022418     -0.004088
      4.26293      0.43764      2.43469        -0.009312      0.021001     -0.006019
     -4.22505      7.74509      7.13038        -0.007103     -0.010674     -0.008140
      2.10791      3.90929     12.01528         0.002731      0.005475     -0.003510
      2.68884      3.70782      2.34592         0.036985     -0.002773     -0.010095
      2.70095     11.64485     12.15350         0.000130     -0.014942     -0.002586
      9.04887      7.81070      2.45511        -0.001948     -0.021875      0.006763
      2.07542     11.68827      7.11531        -0.021258      0.007901     -0.004923
      2.52309      4.16688      7.59671        -0.000205      0.029298     -0.022253
     -4.42431      8.17297     12.29804         0.008003      0.005668      0.001396
      9.27665      0.18675      2.63978        -0.013844      0.011690     -0.000859
     -0.05356      2.83864      2.11327        -0.001204     -0.003881     -0.011235
      0.01516     10.94955     11.73447         0.018691     -0.005472     -0.000177
     -2.19578      6.58519     11.69309         0.004019      0.001022     -0.008974
      0.14810      4.91171      7.64311         0.009830      0.001874     -0.007679
      2.34591      9.37989      7.89420        -0.000875      0.004397      0.008061
      4.58413      2.57471      6.65448        -0.023598      0.003412     -0.036735
      7.02147      9.13711     12.56393        -0.006894      0.001986     -0.001197
      4.52193     10.36762      1.86350        -0.002785      0.006032     -0.011090
      2.45941      1.61995     12.76058         0.026840     -0.023182      0.010734
      9.18329      5.39631      2.91316        -0.005976      0.001586      0.011585
      6.81613      7.06198      6.98499         0.008869      0.008487     -0.013382
      6.96593      1.03778      2.83025        -0.036162      0.016386     -0.017677
     -2.38140      9.50078      7.68593        -0.000026      0.005617      0.002478
      2.47294      6.45551     11.68956         0.003851      0.005630     -0.018619
      4.54194      5.52242      2.78123         0.009823     -0.057835     -0.021354
     11.28578      1.46941     12.55233         0.006576      0.003385      0.003377
     -4.23897     10.49595      2.11537         0.003577      0.004686      0.007269
      9.33463      2.46108      6.95488        -0.008047      0.017671      0.003176
     -1.56872      2.94836      0.12822         0.005513     -0.014584      0.008533
     -1.55001     10.97482      9.79996         0.001468     -0.010402     -0.007187
     -1.46454      4.95109      9.89731         0.007493     -0.005745     -0.010323
      3.78625      7.71527      9.77821         0.010284     -0.006375     -0.010915
      5.30018      0.75377      5.05027         0.021325     -0.013265      0.009858
      5.44231      8.62127      0.31290         0.011968     -0.002287      0.003370
     -3.13554     11.61319      0.16473        -0.000224     -0.018314     -0.016266
     10.40673      3.80483      4.99922        -0.002917     -0.017530      0.002714
      5.45540      6.87526      4.91901         0.001945     -0.013163     -0.004546
     -3.47721      8.15354      9.63086         0.008757      0.012055      0.002798
      1.52565      4.91300      9.71209         0.006617     -0.009244      0.003286
      3.25632      4.46113      4.82032        -0.022982      0.026388      0.026042
     10.08177      0.37118     14.45763         0.005272      0.015497      0.003059
      8.58919      9.06984     14.50900        -0.001162      0.023349     -0.008022
      8.48074      1.04709      4.80642        -0.019175      0.025742      0.017267
      1.70173     11.21074      9.53085        -0.010225      0.006144     -0.026648
      1.55314      3.32839     14.36573        -0.010431      0.016370     -0.015573
      8.43204      6.99807      4.72438         0.000428      0.019439     -0.010100
 -----------------------------------------------------------------------------------
    total drift:                               -0.333469     -0.020445      0.147266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88278543 eV

  energy  without entropy=    -1008.88278543  energy(sigma->0) =    -1008.88278543
 
 d Force =-0.3872187E-03[-0.249E-02, 0.172E-02]  d Energy =-0.1017973E-02 0.631E-03
 d Force = 0.2281122E+01[ 0.228E+01, 0.228E+01]  d Ewald  = 0.2421785E+01-0.141E+00


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


    POTLOK:  cpu time      2.3489: real time      2.3568


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


 stress matrix after NEB project (eV)
     -0.31634     -0.09398      0.06272
     -0.09660     -0.69046      0.03612
      0.06257      0.03482     -0.56181
  FORCES: max atom, RMS     0.388843    0.048976
  FORCE total and by dimension    0.511319    0.313181
  Stress total and by dimension    0.959672    0.690460


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


    WAVPRE:  cpu time     12.5317: real time     12.8709
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45395.05 KBytes
  max/ min on nodes  :       1596.27       1004.66

    ORTHCH:  cpu time      0.1926: real time      0.1931
    POTLOK:  cpu time      2.3474: real time      2.3532
    EDDIAG:  cpu time      0.5679: real time      0.5695
     LOOP+:  cpu time     93.8242: real time     94.3958


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      3.0592: real time      3.0674
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0670: real time      3.0752

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.4184447E-03  (-0.4458542E-01)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3508849 magnetization       0.0313035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65544.83588310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23568772
  PAW double counting   =     84533.84154701   -91968.07918510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.80468011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88235796 eV

  energy without entropy =    -1008.88235796  energy(sigma->0) =    -1008.88235796


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




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


    TRIAL :  cpu time      3.2245: real time      3.2331
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2257: real time      3.2346

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.8083063E-03  (-0.8083053E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3508849 magnetization       0.0313035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65544.83588310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23568772
  PAW double counting   =     84533.84154701   -91968.07918510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.80548841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88316627 eV

  energy without entropy =    -1008.88316627  energy(sigma->0) =    -1008.88316627


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




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


    TRIAL :  cpu time      3.3188: real time      3.3280
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3200: real time      3.3294

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.5926036E-04  (-0.5926120E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3508849 magnetization       0.0313035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65544.83588310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23568772
  PAW double counting   =     84533.84154701   -91968.07918510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.80554767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88322553 eV

  energy without entropy =    -1008.88322553  energy(sigma->0) =    -1008.88322553


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




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


    TRIAL :  cpu time      2.2469: real time      2.2530
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2479: real time      2.2544

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.5235008E-05  (-0.5233717E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3508849 magnetization       0.0313035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65544.83588310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23568772
  PAW double counting   =     84533.84154701   -91968.07918510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.80555291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88323076 eV

  energy without entropy =    -1008.88323076  energy(sigma->0) =    -1008.88323076


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8496: real time      1.8547
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1730: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      2.0238: real time      2.0296

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.6139016E-06  (-0.6146856E-06)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3342527 magnetization       0.0315402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65544.83588310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23568772
  PAW double counting   =     84533.84154701   -91968.07918510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.80555352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88323138 eV

  energy without entropy =    -1008.88323138  energy(sigma->0) =    -1008.88323138


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4772
    SETDIJ:  cpu time      1.8111: real time      1.8156
    TRIAL :  cpu time      2.1190: real time      2.1249
    CORREC:  cpu time      3.3655: real time      3.3744
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.9260: real time      7.9473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3375960E-04  (-0.4174759E-04)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3330942 magnetization       0.0315096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65546.06001720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27454161
  PAW double counting   =     84534.87145383   -91968.78789770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.94150130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88326513 eV

  energy without entropy =    -1008.88326513  energy(sigma->0) =    -1008.88326513


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8794: real time      1.8840
    TRIAL :  cpu time      1.9470: real time      1.9527
    CORREC:  cpu time     13.1627: real time     13.1973
    CHARGE:  cpu time      0.1781: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time     17.6351: real time     17.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4795194E-04  (-0.2922249E-04)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3495536 magnetization       0.0316214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65545.74448665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26263266
  PAW double counting   =     84534.44867225   -91968.22266422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.38762275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88331309 eV

  energy without entropy =    -1008.88331309  energy(sigma->0) =    -1008.88331309


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5005: real time      0.5024
    SETDIJ:  cpu time      1.8696: real time      1.8742
    TRIAL :  cpu time      1.9011: real time      1.9064
    CORREC:  cpu time      3.3052: real time      3.3138
    CHARGE:  cpu time      0.1864: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time      7.7638: real time      7.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2498046E-04  (-0.1130243E-03)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3450481 magnetization       0.0316006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65545.73212555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27375272
  PAW double counting   =     84532.45365276   -91966.82059846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81812521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88328811 eV

  energy without entropy =    -1008.88328811  energy(sigma->0) =    -1008.88328811


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5165: real time      0.5179
    SETDIJ:  cpu time      1.8639: real time      1.8686
    TRIAL :  cpu time      2.0270: real time      2.0335
    CORREC:  cpu time      3.3081: real time      3.3168
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.8716: real time      7.8939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9721455E-04  (-0.3133428E-04)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3419718 magnetization       0.0316281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65545.36270191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25949320
  PAW double counting   =     84532.11200500   -91966.19302246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.45931478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88338532 eV

  energy without entropy =    -1008.88338532  energy(sigma->0) =    -1008.88338532


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5126: real time      0.5140
    SETDIJ:  cpu time      1.8659: real time      1.8711
    TRIAL :  cpu time      1.9116: real time      1.9169
    CORREC:  cpu time      3.2712: real time      3.2799
    EDDIAG:  cpu time      0.5694: real time      0.5712
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      8.2942: real time      8.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6602466E-05  (-0.7605015E-05)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3402383 magnetization       0.0316342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.57148660
  Ewald energy   TEWEN  =     -3918.08817258
  -Hartree energ DENC   =    -65545.49108808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26458498
  PAW double counting   =     84532.41005374   -91966.41603622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.41106197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88339192 eV

  energy without entropy =    -1008.88339192  energy(sigma->0) =    -1008.88339192


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


  average scaling for gradient   0.6489


 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 -85.9507       2 -53.8169       3 -54.2226       4 -54.2072       5 -53.8854
       6 -51.6854       7 -52.4077       8 -51.9452       9 -51.7101      10-106.0029
      11-105.8647      12-105.4335      13-105.8615      14-105.5285      15-105.9856
      16-104.7650      17-105.6467      18-105.3345      19-105.8079      20-105.6845
      21-105.3466      22-104.7594      23-106.0075      24 -84.8855      25 -85.5003
      26 -85.2004      27 -86.1319      28 -85.4016      29 -85.2312      30 -85.0529
      31 -85.2443      32 -86.0444      33 -85.5237      34 -84.8726      35 -85.1698
      36 -85.0193      37 -85.4073      38-125.2731      39-125.4928      40-126.2254
      41-123.5139      42-125.3922      43-126.8791      44-125.2501      45-125.5338
      46-125.2754      47-125.5126      48-125.4099      49-124.2943      50-123.9550
      51-126.8253      52-123.5321      53-125.5455      54-125.2714      55-126.1709
      56-125.0313      57-125.5678      58-125.3486      59-123.4629      60-125.3038
      61-126.7881      62-123.8188      63-126.2618      64-125.4241      65-123.4357
      66-126.2314      67-124.1562      68-125.3337      69-125.3167      70-126.7514
      71-125.4228      72-125.0321      73-125.5709      74-125.0782      75-125.5210
      76-125.3293      77-125.0548      78-125.8973      79-126.0867      80-125.0348
      81-125.6312      82-125.6407      83-125.3012      84-125.0334      85-125.5865
      86-125.0824      87-125.0248      88-125.2266      89-125.2628      90-125.2875
      91-125.0980      92-125.2770      93-126.6039      94-125.1678      95-123.8102
      96-125.9439      97-125.4191      98-125.3441      99-123.6986     100-126.3152
     101-123.6638     102-126.2795     103-124.7953     104-125.3057     105-125.2687
     106-126.6326     107-125.9065     108-125.4411     109-125.1480
 
 
 
 E-fermi :   1.7398     XC(G=0):  -6.5203     alpha+bet : -5.9321

 Fermi energy:         1.7397635342

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1706      1.00000
      2    -140.1539      1.00000
      3    -139.8338      1.00000
      4    -139.7629      1.00000
      5    -138.3428      1.00000
      6    -137.8830      1.00000
      7    -137.6440      1.00000
      8    -137.6184      1.00000
      9    -113.3101      1.00000
     10    -106.8324      1.00000
     11    -106.8268      1.00000
     12    -106.8097      1.00000
     13    -106.6887      1.00000
     14    -106.6848      1.00000
     15    -106.6313      1.00000
     16    -106.5062      1.00000
     17    -106.4697      1.00000
     18    -106.3520      1.00000
     19    -106.2569      1.00000
     20    -106.1704      1.00000
     21    -106.1575      1.00000
     22    -105.5889      1.00000
     23    -105.5836      1.00000
     24     -94.4205      1.00000
     25     -94.4037      1.00000
     26     -94.4035      1.00000
     27     -94.3885      1.00000
     28     -94.3391      1.00000
     29     -94.3228      1.00000
     30     -94.0754      1.00000
     31     -94.0636      1.00000
     32     -94.0164      1.00000
     33     -94.0041      1.00000
     34     -93.9942      1.00000
     35     -93.9429      1.00000
     36     -92.5822      1.00000
     37     -92.5576      1.00000
     38     -92.5373      1.00000
     39     -92.1290      1.00000
     40     -92.0891      1.00000
     41     -92.0729      1.00000
     42     -91.9021      1.00000
     43     -91.8769      1.00000
     44     -91.8414      1.00000
     45     -91.8316      1.00000
     46     -91.8161      1.00000
     47     -91.8067      1.00000
     48     -69.2608      1.00000
     49     -69.2178      1.00000
     50     -69.1864      1.00000
     51     -66.5831      1.00000
     52     -66.5666      1.00000
     53     -66.5626      1.00000
     54     -66.5546      1.00000
     55     -66.5482      1.00000
     56     -66.5472      1.00000
     57     -66.5385      1.00000
     58     -66.5381      1.00000
     59     -66.5305      1.00000
     60     -66.4309      1.00000
     61     -66.4271      1.00000
     62     -66.4212      1.00000
     63     -66.4165      1.00000
     64     -66.4009      1.00000
     65     -66.3989      1.00000
     66     -66.3854      1.00000
     67     -66.3631      1.00000
     68     -66.3317      1.00000
     69     -66.2635      1.00000
     70     -66.2386      1.00000
     71     -66.2250      1.00000
     72     -66.2100      1.00000
     73     -66.2054      1.00000
     74     -66.1623      1.00000
     75     -66.1053      1.00000
     76     -66.0893      1.00000
     77     -66.0484      1.00000
     78     -66.0124      1.00000
     79     -65.9965      1.00000
     80     -65.9501      1.00000
     81     -65.9262      1.00000
     82     -65.9133      1.00000
     83     -65.9036      1.00000
     84     -65.8921      1.00000
     85     -65.8675      1.00000
     86     -65.8542      1.00000
     87     -65.3594      1.00000
     88     -65.3532      1.00000
     89     -65.3210      1.00000
     90     -65.3156      1.00000
     91     -65.2709      1.00000
     92     -65.2667      1.00000
     93     -25.6681      1.00000
     94     -25.3531      1.00000
     95     -24.9445      1.00000
     96     -24.9349      1.00000
     97     -24.9173      1.00000
     98     -24.8639      1.00000
     99     -24.6468      1.00000
    100     -24.6169      1.00000
    101     -24.5165      1.00000
    102     -24.4761      1.00000
    103     -24.3402      1.00000
    104     -24.2875      1.00000
    105     -24.1646      1.00000
    106     -24.1458      1.00000
    107     -23.9069      1.00000
    108     -23.3417      1.00000
    109     -23.3025      1.00000
    110     -23.1362      1.00000
    111     -23.1138      1.00000
    112     -22.9530      1.00000
    113     -22.8719      1.00000
    114     -22.8339      1.00000
    115     -22.7020      1.00000
    116     -22.6168      1.00000
    117     -22.5619      1.00000
    118     -22.5427      1.00000
    119     -22.4722      1.00000
    120     -22.4373      1.00000
    121     -22.3590      1.00000
    122     -22.3130      1.00000
    123     -22.2523      1.00000
    124     -22.2365      1.00000
    125     -22.2172      1.00000
    126     -22.2143      1.00000
    127     -22.1899      1.00000
    128     -22.1429      1.00000
    129     -22.1219      1.00000
    130     -22.0536      1.00000
    131     -22.0144      1.00000
    132     -21.9806      1.00000
    133     -21.9684      1.00000
    134     -21.9629      1.00000
    135     -21.9538      1.00000
    136     -21.9368      1.00000
    137     -21.9318      1.00000
    138     -21.9054      1.00000
    139     -21.8898      1.00000
    140     -21.8793      1.00000
    141     -21.8622      1.00000
    142     -21.8435      1.00000
    143     -21.8275      1.00000
    144     -21.7928      1.00000
    145     -21.7859      1.00000
    146     -21.7534      1.00000
    147     -21.7246      1.00000
    148     -21.7160      1.00000
    149     -21.6989      1.00000
    150     -21.6701      1.00000
    151     -21.6489      1.00000
    152     -21.6276      1.00000
    153     -21.2376      1.00000
    154     -20.7313      1.00000
    155     -20.6406      1.00000
    156     -20.5505      1.00000
    157     -20.4445      1.00000
    158     -20.3666      1.00000
    159     -20.0283      1.00000
    160     -19.9931      1.00000
    161     -19.8120      1.00000
    162     -19.7484      1.00000
    163     -19.7106      1.00000
    164     -19.5433      1.00000
    165     -14.0884      1.00000
    166     -13.2860      1.00000
    167     -13.2501      1.00000
    168     -13.1697      1.00000
    169     -13.0049      1.00000
    170     -12.5847      1.00000
    171     -12.1816      1.00000
    172     -12.1114      1.00000
    173     -12.0623      1.00000
    174     -12.0395      1.00000
    175     -11.7760      1.00000
    176     -11.7704      1.00000
    177     -11.7484      1.00000
    178     -11.4898      1.00000
    179     -11.3670      1.00000
    180     -10.8084      1.00000
    181     -10.7686      1.00000
    182     -10.7291      1.00000
    183     -10.6671      1.00000
    184     -10.4492      1.00000
    185     -10.2923      1.00000
    186     -10.2383      1.00000
    187     -10.1600      1.00000
    188     -10.1182      1.00000
    189     -10.0157      1.00000
    190      -9.9782      1.00000
    191      -9.9077      1.00000
    192      -9.8609      1.00000
    193      -9.7491      1.00000
    194      -9.7259      1.00000
    195      -9.6853      1.00000
    196      -9.5387      1.00000
    197      -9.4887      1.00000
    198      -9.4799      1.00000
    199      -9.3645      1.00000
    200      -9.3200      1.00000
    201      -9.2702      1.00000
    202      -9.2343      1.00000
    203      -9.1340      1.00000
    204      -9.1193      1.00000
    205      -9.0463      1.00000
    206      -9.0000      1.00000
    207      -8.9535      1.00000
    208      -8.8851      1.00000
    209      -8.8759      1.00000
    210      -8.8399      1.00000
    211      -8.8125      1.00000
    212      -8.7980      1.00000
    213      -8.7594      1.00000
    214      -8.7452      1.00000
    215      -8.6940      1.00000
    216      -8.6170      1.00000
    217      -8.5543      1.00000
    218      -8.4995      1.00000
    219      -8.4697      1.00000
    220      -8.4226      1.00000
    221      -8.4096      1.00000
    222      -8.3655      1.00000
    223      -8.2505      1.00000
    224      -8.2004      1.00000
    225      -7.9443      1.00000
    226      -7.8769      1.00000
    227      -7.6254      1.00000
    228      -7.5986      1.00000
    229      -7.4181      1.00000
    230      -7.3767      1.00000
    231      -7.3420      1.00000
    232      -7.3094      1.00000
    233      -7.1724      1.00000
    234      -7.1226      1.00000
    235      -7.0944      1.00000
    236      -7.0312      1.00000
    237      -6.9732      1.00000
    238      -6.9685      1.00000
    239      -6.8301      1.00000
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    245      -6.5881      1.00000
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    248      -6.5128      1.00000
    249      -6.5079      1.00000
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    414       6.3202      0.00000
    415       6.3572      0.00000
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    417       6.4557      0.00000
    418       6.4910      0.00000
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    450       7.3883      0.00000
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    478       8.1386      0.00000
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    519       9.3919      0.00000
    520       9.4641      0.00000
 Fermi energy:         1.7397635342

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1706      1.00000
      2    -140.1538      1.00000
      3    -139.8337      1.00000
      4    -139.7629      1.00000
      5    -138.3426      1.00000
      6    -137.8830      1.00000
      7    -137.6440      1.00000
      8    -137.6185      1.00000
      9    -113.2133      1.00000
     10    -106.8319      1.00000
     11    -106.8268      1.00000
     12    -106.8097      1.00000
     13    -106.6887      1.00000
     14    -106.6848      1.00000
     15    -106.6312      1.00000
     16    -106.5062      1.00000
     17    -106.4697      1.00000
     18    -106.3520      1.00000
     19    -106.2569      1.00000
     20    -106.1704      1.00000
     21    -106.1575      1.00000
     22    -105.5889      1.00000
     23    -105.5836      1.00000
     24     -94.4205      1.00000
     25     -94.4037      1.00000
     26     -94.4035      1.00000
     27     -94.3885      1.00000
     28     -94.3391      1.00000
     29     -94.3228      1.00000
     30     -94.0755      1.00000
     31     -94.0637      1.00000
     32     -94.0165      1.00000
     33     -94.0041      1.00000
     34     -93.9941      1.00000
     35     -93.9429      1.00000
     36     -92.5820      1.00000
     37     -92.5579      1.00000
     38     -92.5374      1.00000
     39     -92.1290      1.00000
     40     -92.0891      1.00000
     41     -92.0730      1.00000
     42     -91.9021      1.00000
     43     -91.8769      1.00000
     44     -91.8414      1.00000
     45     -91.8316      1.00000
     46     -91.8161      1.00000
     47     -91.8067      1.00000
     48     -69.1477      1.00000
     49     -69.1081      1.00000
     50     -69.0804      1.00000
     51     -66.5823      1.00000
     52     -66.5666      1.00000
     53     -66.5620      1.00000
     54     -66.5546      1.00000
     55     -66.5482      1.00000
     56     -66.5472      1.00000
     57     -66.5381      1.00000
     58     -66.5376      1.00000
     59     -66.5305      1.00000
     60     -66.4309      1.00000
     61     -66.4271      1.00000
     62     -66.4212      1.00000
     63     -66.4164      1.00000
     64     -66.4009      1.00000
     65     -66.3989      1.00000
     66     -66.3853      1.00000
     67     -66.3630      1.00000
     68     -66.3316      1.00000
     69     -66.2635      1.00000
     70     -66.2386      1.00000
     71     -66.2250      1.00000
     72     -66.2100      1.00000
     73     -66.2054      1.00000
     74     -66.1622      1.00000
     75     -66.1053      1.00000
     76     -66.0893      1.00000
     77     -66.0484      1.00000
     78     -66.0124      1.00000
     79     -65.9965      1.00000
     80     -65.9501      1.00000
     81     -65.9262      1.00000
     82     -65.9133      1.00000
     83     -65.9036      1.00000
     84     -65.8921      1.00000
     85     -65.8675      1.00000
     86     -65.8541      1.00000
     87     -65.3594      1.00000
     88     -65.3532      1.00000
     89     -65.3210      1.00000
     90     -65.3156      1.00000
     91     -65.2708      1.00000
     92     -65.2667      1.00000
     93     -25.6677      1.00000
     94     -25.3528      1.00000
     95     -24.9442      1.00000
     96     -24.9344      1.00000
     97     -24.9161      1.00000
     98     -24.8638      1.00000
     99     -24.6455      1.00000
    100     -24.6152      1.00000
    101     -24.5156      1.00000
    102     -24.4745      1.00000
    103     -24.3401      1.00000
    104     -24.2875      1.00000
    105     -24.1645      1.00000
    106     -24.1457      1.00000
    107     -23.9068      1.00000
    108     -23.3411      1.00000
    109     -23.3024      1.00000
    110     -23.1331      1.00000
    111     -23.1132      1.00000
    112     -22.9522      1.00000
    113     -22.8718      1.00000
    114     -22.8338      1.00000
    115     -22.7010      1.00000
    116     -22.6159      1.00000
    117     -22.5589      1.00000
    118     -22.5418      1.00000
    119     -22.4710      1.00000
    120     -22.4348      1.00000
    121     -22.3586      1.00000
    122     -22.3129      1.00000
    123     -22.2463      1.00000
    124     -22.2347      1.00000
    125     -22.2152      1.00000
    126     -22.2064      1.00000
    127     -22.1898      1.00000
    128     -22.1427      1.00000
    129     -22.1215      1.00000
    130     -22.0493      1.00000
    131     -22.0138      1.00000
    132     -21.9803      1.00000
    133     -21.9680      1.00000
    134     -21.9629      1.00000
    135     -21.9536      1.00000
    136     -21.9366      1.00000
    137     -21.9313      1.00000
    138     -21.9050      1.00000
    139     -21.8896      1.00000
    140     -21.8756      1.00000
    141     -21.8618      1.00000
    142     -21.8431      1.00000
    143     -21.8274      1.00000
    144     -21.7918      1.00000
    145     -21.7858      1.00000
    146     -21.7521      1.00000
    147     -21.7245      1.00000
    148     -21.7160      1.00000
    149     -21.6988      1.00000
    150     -21.6701      1.00000
    151     -21.6488      1.00000
    152     -21.6276      1.00000
    153     -21.1910      1.00000
    154     -20.7312      1.00000
    155     -20.6037      1.00000
    156     -20.5504      1.00000
    157     -20.4445      1.00000
    158     -20.3620      1.00000
    159     -20.0282      1.00000
    160     -19.9929      1.00000
    161     -19.8120      1.00000
    162     -19.7483      1.00000
    163     -19.7106      1.00000
    164     -19.5432      1.00000
    165     -14.0880      1.00000
    166     -13.2838      1.00000
    167     -13.2498      1.00000
    168     -13.1688      1.00000
    169     -13.0043      1.00000
    170     -12.5840      1.00000
    171     -12.1804      1.00000
    172     -12.1108      1.00000
    173     -12.0615      1.00000
    174     -12.0382      1.00000
    175     -11.7759      1.00000
    176     -11.7698      1.00000
    177     -11.7481      1.00000
    178     -11.4896      1.00000
    179     -11.3668      1.00000
    180     -10.8077      1.00000
    181     -10.7680      1.00000
    182     -10.7276      1.00000
    183     -10.6664      1.00000
    184     -10.4477      1.00000
    185     -10.2903      1.00000
    186     -10.2370      1.00000
    187     -10.1589      1.00000
    188     -10.1175      1.00000
    189     -10.0150      1.00000
    190      -9.9775      1.00000
    191      -9.9062      1.00000
    192      -9.8598      1.00000
    193      -9.7485      1.00000
    194      -9.7253      1.00000
    195      -9.6831      1.00000
    196      -9.5381      1.00000
    197      -9.4874      1.00000
    198      -9.4792      1.00000
    199      -9.3633      1.00000
    200      -9.3197      1.00000
    201      -9.2693      1.00000
    202      -9.2333      1.00000
    203      -9.1328      1.00000
    204      -9.1187      1.00000
    205      -9.0454      1.00000
    206      -8.9994      1.00000
    207      -8.9529      1.00000
    208      -8.8846      1.00000
    209      -8.8756      1.00000
    210      -8.8397      1.00000
    211      -8.8122      1.00000
    212      -8.7978      1.00000
    213      -8.7593      1.00000
    214      -8.7427      1.00000
    215      -8.6938      1.00000
    216      -8.6168      1.00000
    217      -8.5540      1.00000
    218      -8.4988      1.00000
    219      -8.4690      1.00000
    220      -8.4217      1.00000
    221      -8.4093      1.00000
    222      -8.3641      1.00000
    223      -8.2499      1.00000
    224      -8.2001      1.00000
    225      -7.9431      1.00000
    226      -7.8605      1.00000
    227      -7.6173      1.00000
    228      -7.5979      1.00000
    229      -7.4172      1.00000
    230      -7.3742      1.00000
    231      -7.3377      1.00000
    232      -7.3058      1.00000
    233      -7.1644      1.00000
    234      -7.1183      1.00000
    235      -7.0888      1.00000
    236      -7.0303      1.00000
    237      -6.9720      1.00000
    238      -6.9653      1.00000
    239      -6.8297      1.00000
    240      -6.7985      1.00000
    241      -6.7118      1.00000
    242      -6.6978      1.00000
    243      -6.6568      1.00000
    244      -6.5999      1.00000
    245      -6.5865      1.00000
    246      -6.5464      1.00000
    247      -6.5436      1.00000
    248      -6.5121      1.00000
    249      -6.5065      1.00000
    250      -6.4776      1.00000
    251      -6.4655      1.00000
    252      -6.4538      1.00000
    253      -6.4108      1.00000
    254      -6.3840      1.00000
    255      -6.3720      1.00000
    256      -6.3510      1.00000
    257      -6.3326      1.00000
    258      -6.3031      1.00000
    259      -6.2814      1.00000
    260      -6.2434      1.00000
    261      -6.2129      1.00000
    262      -6.1498      1.00000
    263      -6.1330      1.00000
    264      -6.0835      1.00000
    265      -6.0658      1.00000
    266      -5.9585      1.00000
    267      -5.9247      1.00000
    268      -5.8640      1.00000
    269      -5.8541      1.00000
    270      -5.8301      1.00000
    271      -5.8187      1.00000
    272      -5.8062      1.00000
    273      -5.7960      1.00000
    274      -5.7751      1.00000
    275      -5.7281      1.00000
    276      -5.6908      1.00000
    277      -5.6794      1.00000
    278      -5.5421      1.00000
    279      -5.4958      1.00000
    280      -5.4783      1.00000
    281      -5.4569      1.00000
    282      -5.4369      1.00000
    283      -5.4127      1.00000
    284      -5.3790      1.00000
    285      -5.3429      1.00000
    286      -5.3378      1.00000
    287      -5.3218      1.00000
    288      -5.3070      1.00000
    289      -5.2971      1.00000
    290      -5.2608      1.00000
    291      -5.2526      1.00000
    292      -5.2288      1.00000
    293      -5.2007      1.00000
    294      -5.1775      1.00000
    295      -5.1431      1.00000
    296      -5.1328      1.00000
    297      -5.1167      1.00000
    298      -5.0970      1.00000
    299      -5.0942      1.00000
    300      -5.0816      1.00000
    301      -5.0708      1.00000
    302      -5.0361      1.00000
    303      -5.0184      1.00000
    304      -5.0131      1.00000
    305      -4.9996      1.00000
    306      -4.9712      1.00000
    307      -4.9329      1.00000
    308      -4.9252      1.00000
    309      -4.8850      1.00000
    310      -4.8406      1.00000
    311      -4.8193      1.00000
    312      -4.7740      1.00000
    313      -4.7530      1.00000
    314      -4.6904      1.00000
    315      -4.6617      1.00000
    316      -4.6404      1.00000
    317      -4.6034      1.00000
    318      -4.5693      1.00000
    319      -4.5142      1.00000
    320      -4.4999      1.00000
    321      -4.4622      1.00000
    322      -4.4311      1.00000
    323      -4.3714      1.00000
    324      -4.3359      1.00000
    325      -4.3306      1.00000
    326      -4.2817      1.00000
    327      -4.2612      1.00000
    328      -4.2585      1.00000
    329      -4.2096      1.00000
    330      -4.1878      1.00000
    331      -4.1667      1.00000
    332      -4.1420      1.00000
    333      -4.1164      1.00000
    334      -4.0793      1.00000
    335      -4.0629      1.00000
    336      -4.0254      1.00000
    337      -4.0144      1.00000
    338      -4.0040      1.00000
    339      -3.9832      1.00000
    340      -3.9696      1.00000
    341      -3.9500      1.00000
    342      -3.9062      1.00000
    343      -3.8972      1.00000
    344      -3.8835      1.00000
    345      -3.8593      1.00000
    346      -3.8411      1.00000
    347      -3.8224      1.00000
    348      -3.8153      1.00000
    349      -3.7869      1.00000
    350      -3.7842      1.00000
    351      -3.7526      1.00000
    352      -3.7151      1.00000
    353      -3.6891      1.00000
    354      -3.6354      1.00000
    355      -3.6053      1.00000
    356      -3.5952      1.00000
    357      -3.5580      1.00000
    358      -3.5212      1.00000
    359      -3.4903      1.00000
    360      -3.4742      1.00000
    361      -3.4332      1.00000
    362      -3.3977      1.00000
    363      -3.3750      1.00000
    364      -3.3679      1.00000
    365      -3.3471      1.00000
    366      -3.3161      1.00000
    367      -3.2888      1.00000
    368      -3.2337      1.00000
    369      -3.2043      1.00000
    370      -3.1537      1.00000
    371      -3.0224      1.00000
    372      -2.9111      1.00000
    373      -2.8567      1.00000
    374      -2.7746      1.00000
    375      -2.6574      1.00000
    376      -2.6046      1.00000
    377      -2.6000      1.00000
    378      -2.5214      1.00000
    379      -2.2008      1.00000
    380      -2.1293      1.00000
    381       0.2694      1.00000
    382       0.2954      1.00000
    383       0.3162      1.00000
    384       0.3516      1.00000
    385       0.5532      1.00000
    386       2.5304      0.00000
    387       3.4444      0.00000
    388       4.0771      0.00000
    389       4.1698      0.00000
    390       4.5615      0.00000
    391       4.6788      0.00000
    392       4.7448      0.00000
    393       4.7887      0.00000
    394       4.9083      0.00000
    395       5.0892      0.00000
    396       5.2154      0.00000
    397       5.2826      0.00000
    398       5.3319      0.00000
    399       5.3688      0.00000
    400       5.3908      0.00000
    401       5.5148      0.00000
    402       5.5214      0.00000
    403       5.6010      0.00000
    404       5.6129      0.00000
    405       5.6760      0.00000
    406       5.7597      0.00000
    407       5.9574      0.00000
    408       6.0588      0.00000
    409       6.1150      0.00000
    410       6.1333      0.00000
    411       6.1705      0.00000
    412       6.2771      0.00000
    413       6.2852      0.00000
    414       6.3576      0.00000
    415       6.3804      0.00000
    416       6.4458      0.00000
    417       6.4744      0.00000
    418       6.5013      0.00000
    419       6.5607      0.00000
    420       6.5773      0.00000
    421       6.5868      0.00000
    422       6.6371      0.00000
    423       6.7027      0.00000
    424       6.7332      0.00000
    425       6.7585      0.00000
    426       6.8043      0.00000
    427       6.8154      0.00000
    428       6.8383      0.00000
    429       6.8667      0.00000
    430       6.8746      0.00000
    431       6.9288      0.00000
    432       6.9376      0.00000
    433       6.9463      0.00000
    434       6.9864      0.00000
    435       7.0107      0.00000
    436       7.0368      0.00000
    437       7.0462      0.00000
    438       7.0954      0.00000
    439       7.1069      0.00000
    440       7.1197      0.00000
    441       7.1475      0.00000
    442       7.1951      0.00000
    443       7.2109      0.00000
    444       7.2413      0.00000
    445       7.2871      0.00000
    446       7.3085      0.00000
    447       7.3278      0.00000
    448       7.3665      0.00000
    449       7.3785      0.00000
    450       7.4188      0.00000
    451       7.4417      0.00000
    452       7.4771      0.00000
    453       7.5017      0.00000
    454       7.5315      0.00000
    455       7.5378      0.00000
    456       7.5785      0.00000
    457       7.6052      0.00000
    458       7.6461      0.00000
    459       7.6882      0.00000
    460       7.7029      0.00000
    461       7.7182      0.00000
    462       7.7423      0.00000
    463       7.7609      0.00000
    464       7.7945      0.00000
    465       7.8286      0.00000
    466       7.8537      0.00000
    467       7.8595      0.00000
    468       7.8825      0.00000
    469       7.9097      0.00000
    470       7.9496      0.00000
    471       7.9549      0.00000
    472       8.0065      0.00000
    473       8.0481      0.00000
    474       8.0568      0.00000
    475       8.0833      0.00000
    476       8.1044      0.00000
    477       8.1234      0.00000
    478       8.1581      0.00000
    479       8.1766      0.00000
    480       8.2313      0.00000
    481       8.2510      0.00000
    482       8.2671      0.00000
    483       8.2998      0.00000
    484       8.3264      0.00000
    485       8.3725      0.00000
    486       8.3844      0.00000
    487       8.4123      0.00000
    488       8.4695      0.00000
    489       8.4872      0.00000
    490       8.5291      0.00000
    491       8.5641      0.00000
    492       8.6301      0.00000
    493       8.6445      0.00000
    494       8.6831      0.00000
    495       8.6887      0.00000
    496       8.7456      0.00000
    497       8.7672      0.00000
    498       8.7836      0.00000
    499       8.8064      0.00000
    500       8.8519      0.00000
    501       8.8661      0.00000
    502       8.8980      0.00000
    503       8.9382      0.00000
    504       8.9459      0.00000
    505       8.9695      0.00000
    506       8.9942      0.00000
    507       9.0330      0.00000
    508       9.0453      0.00000
    509       9.1058      0.00000
    510       9.1497      0.00000
    511       9.1604      0.00000
    512       9.2091      0.00000
    513       9.2258      0.00000
    514       9.2813      0.00000
    515       9.3229      0.00000
    516       9.3357      0.00000
    517       9.3604      0.00000
    518       9.3773      0.00000
    519       9.4027      0.00000
    520       9.4841      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.972  15.925 -16.226   0.015   0.010  -0.024   0.014   0.008
 15.925   3.732  -6.566  -0.009  -0.001   0.007  -0.010  -0.000
-16.226  -6.566  15.480   0.013  -0.001  -0.009   0.004  -0.000
  0.015  -0.009   0.013 -72.771  -0.017  -0.011 -63.454  -0.015
  0.010  -0.001  -0.001  -0.017 -72.817   0.003  -0.015 -63.493
 -0.024   0.007  -0.009  -0.011   0.003 -72.795  -0.010   0.002
  0.014  -0.010   0.004 -63.454  -0.015  -0.010 -55.383  -0.013
  0.008  -0.000  -0.000  -0.015 -63.493   0.002  -0.013 -55.417
 -0.021   0.006  -0.006  -0.010   0.002 -63.475  -0.008   0.002
  0.042   0.015  -0.056   8.861  -0.006  -0.006   5.242  -0.003
  0.002  -0.002   0.007  -0.006   8.846  -0.001  -0.003   5.239
 -0.024  -0.004   0.011  -0.006  -0.001   8.856   0.001  -0.002
 -0.015   0.001  -0.038  -0.021  -0.002   0.019  -0.015  -0.002
 -0.020   0.002  -0.015   0.010   0.021  -0.002   0.010   0.018
 -0.023   0.002  -0.024  -0.010   0.007   0.012  -0.007   0.006
  0.003   0.001   0.005  -0.002  -0.021   0.008  -0.002  -0.019
 -0.015  -0.000  -0.021  -0.020  -0.001  -0.021  -0.015  -0.001
 -0.007  -0.010   0.063   0.030  -0.003  -0.025   0.024  -0.002
  0.009  -0.005   0.023  -0.000  -0.016  -0.003  -0.001  -0.018
  0.007  -0.007   0.039   0.020  -0.009  -0.014   0.017  -0.007
  0.002   0.001  -0.012  -0.003   0.016  -0.005  -0.002   0.014
 -0.001  -0.006   0.038   0.026  -0.002   0.010   0.024  -0.002
  0.017   0.027  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.001   0.011  -0.007  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.001   0.007  -0.009
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.019   0.015   0.001
  0.006   0.005  -0.001   0.012   0.012   0.003   0.009   0.013
 -0.008  -0.008   0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.001   0.010  -0.010  -0.002   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.937  15.893 -16.230  -0.002   0.013  -0.013  -0.003   0.011
 15.893   3.756  -6.495   0.001  -0.003   0.000   0.002  -0.003
-16.230  -6.495  15.889  -0.033   0.007   0.016  -0.020   0.005
 -0.002   0.001  -0.033 -72.721  -0.006   0.012 -63.407  -0.009
  0.013  -0.003   0.007  -0.006 -72.727   0.002  -0.009 -63.426
 -0.013   0.000   0.016   0.012   0.002 -72.716   0.002   0.003
 -0.003   0.002  -0.020 -63.407  -0.009   0.002 -55.337  -0.010
  0.011  -0.003   0.005  -0.009 -63.426   0.003  -0.010 -55.364
 -0.011  -0.001   0.008   0.002   0.003 -63.413  -0.005   0.004
 -0.013  -0.004   0.040   8.777   0.029   0.086   5.162   0.032
  0.012   0.002  -0.006   0.029   8.914  -0.015   0.032   5.315
  0.006   0.006  -0.034   0.086  -0.015   8.882   0.094  -0.017
  0.007  -0.045   0.051  -0.005  -0.005   0.012  -0.005  -0.004
 -0.009  -0.016   0.019   0.016   0.022  -0.005   0.014   0.023
 -0.008  -0.026   0.031   0.000   0.005   0.006  -0.001   0.003
  0.004   0.008  -0.009  -0.005  -0.021   0.010  -0.004  -0.020
 -0.001  -0.027   0.032  -0.010  -0.003  -0.026  -0.011  -0.003
 -0.073   0.022   0.097   0.002   0.002  -0.006   0.002   0.001
 -0.017   0.007   0.035  -0.011  -0.010   0.002  -0.009  -0.008
 -0.034   0.013   0.060  -0.000  -0.008  -0.003  -0.000  -0.007
  0.010  -0.004  -0.019   0.002   0.010  -0.008   0.001   0.008
 -0.040   0.014   0.059   0.003   0.001   0.014   0.003   0.001
  0.131   0.056  -0.025   0.021  -0.000  -0.025   0.021   0.000
  0.043   0.022  -0.011   0.010  -0.025  -0.000   0.008  -0.026
  0.074   0.036  -0.017   0.017   0.011  -0.009   0.016   0.011
 -0.022  -0.011   0.006  -0.000   0.012   0.009   0.000   0.014
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.030   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.008   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.028   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.007
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.002
  0.004   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.081   0.014   0.050  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.111  -0.001  -0.133  -0.000   0.020   0.142  -0.000  -0.020  -0.005   0.000   0.001   0.206   0.084   0.132  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.133   0.002   2.525  -0.096  -0.278  -0.578   0.102   0.297   0.016  -0.003  -0.007   0.060   0.051   0.061  -0.031
  0.001  -0.000  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.049  -0.002   0.003   0.001  -0.038   0.037  -0.038  -0.040
  0.000   0.020  -0.001  -0.278   0.047   2.179   0.297  -0.049  -0.210  -0.007   0.001   0.007  -0.054  -0.028  -0.015   0.007
  0.000   0.142  -0.002  -0.578   0.102   0.297   0.638  -0.108  -0.317  -0.017   0.003   0.008  -0.065  -0.055  -0.066   0.033
 -0.001  -0.000   0.000   0.102  -0.057  -0.049  -0.108   0.084   0.052   0.003  -0.002  -0.001   0.042  -0.041   0.042   0.043
 -0.000  -0.020   0.001   0.297  -0.049  -0.210  -0.317   0.052   0.247   0.008  -0.001  -0.006   0.058   0.031   0.016  -0.008
  0.000  -0.005   0.000   0.016  -0.002  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
  0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.060  -0.038  -0.054  -0.065   0.042   0.058   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.051   0.037  -0.028  -0.055  -0.041   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.132  -0.000   0.061  -0.038  -0.015  -0.066   0.042   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.040   0.007   0.033   0.043  -0.008  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.027  -0.060  -0.042   0.030   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.014  -0.000  -0.037   0.007   0.024   0.040  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.013   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.027  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.001   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.000  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.002  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.000   0.000  -0.000  -0.006   0.004   0.001   0.005  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.020  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.703  -0.001  -0.381   0.057   0.186   0.416  -0.062  -0.203  -0.012   0.002   0.006  -0.196  -0.072  -0.121   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.381   0.001   0.188  -0.028  -0.085  -0.212   0.033   0.099   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.057  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.011  -0.056   0.002   0.028
  0.000   0.186  -0.000  -0.085   0.013   0.050   0.099  -0.015  -0.055  -0.002   0.000   0.002  -0.084  -0.012  -0.033   0.013
  0.000   0.416  -0.001  -0.212   0.033   0.099   0.238  -0.038  -0.114  -0.007   0.001   0.003  -0.098  -0.036  -0.078   0.013
 -0.000  -0.062   0.000   0.033  -0.008  -0.015  -0.038   0.006   0.018   0.001  -0.000  -0.001   0.012   0.061  -0.003  -0.031
 -0.000  -0.203   0.001   0.099  -0.015  -0.055  -0.114   0.018   0.060   0.003  -0.001  -0.002   0.091   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.001
 -0.001  -0.196   0.001   0.090  -0.011  -0.084  -0.098   0.012   0.091   0.003  -0.000  -0.003   0.042   0.017   0.029  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.012  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.121   0.001   0.072   0.002  -0.033  -0.078  -0.003   0.036   0.003   0.000  -0.001   0.029   0.011   0.014  -0.005
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.031  -0.014  -0.000   0.001   0.001  -0.008  -0.003  -0.005  -0.002
 -0.000  -0.117   0.001   0.093  -0.007   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.001   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0054: real time      0.0054
    FORNL :  cpu time      0.3107: real time      0.3114
    STRESS:  cpu time      3.0811: real time      3.0892
    FORCOR:  cpu time      0.4628: real time      0.4639
    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   965.57149   965.57149   965.57149
  Ewald   -1107.05719  -201.77480 -2609.59470  1056.13697   160.01544   468.33165
  Hartree 22049.02107 22804.91991 20691.60805  1021.16742   132.20865   420.95776
  E(xc)   -4580.80260 -4580.91116 -4580.04364     0.27440    -0.17470     0.29674
  Local  -36301.46835-37957.77581-33444.93865 -2084.98022  -288.30706  -887.03468
  n-local   425.36546   428.14357   414.62051    -1.51715     9.54837     1.66894
  augment  3760.44906  3759.19906  3762.05858     2.15051    -0.30378     0.47319
  Kinetic 14786.95761 14780.15667 14798.42924     6.56808   -12.87288    -4.56877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.96345    -2.47108    -2.28913    -0.19998     0.11404     0.12483
  in kB      -1.32697    -1.67005    -1.54708    -0.13515     0.07707     0.08437
  external pressure =       -1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.66
      direct lattice vectors                 reciprocal lattice vectors
    13.755391934  0.082828617  0.009198013     0.072447154  0.041818401 -0.000300139
    -6.810697944 11.799405077  0.055215203    -0.000508262  0.084458830 -0.000463146
     0.014179759  0.079905800 14.555963523    -0.000043852 -0.000346803  0.068702311

  length of vectors
    13.755644385 13.624045485 14.556189751     0.083650815  0.084461629  0.068703200


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.837E+03 0.438E+03   -.123E+04 0.843E+03 -.437E+03   0.295E+01 -.699E+01 -.329E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.168E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.569E+01 -.799E+01 -.255E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.148E+02 -.211E+03 0.279E+03   0.128E+02 0.206E+03 -.281E+03   0.201E+01 0.502E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.779E+01 -.163E+01
   0.102E+03 0.171E+03 0.405E+03   -.103E+03 -.177E+03 -.405E+03   0.141E+01 0.577E+01 0.955E-02
   -.302E+03 0.878E+02 -.260E+03   0.305E+03 -.821E+02 0.257E+03   -.280E+01 -.571E+01 0.251E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.304E+01 -.775E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.548E+00 0.148E+01 -.853E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.412E+00 0.262E+00 -.986E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.165E+03   0.380E+01 0.332E+01 0.372E+01
   -.283E+03 0.384E+02 -.127E+03   0.283E+03 -.385E+02 0.127E+03   0.191E+00 0.635E-01 0.768E+00
   0.758E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.241E+01
   0.186E+03 0.110E+03 -.835E+02   -.185E+03 -.108E+03 0.827E+02   -.688E+00 -.157E+01 0.820E+00
   -.198E+02 0.288E+03 0.113E+03   0.139E+02 -.286E+03 -.116E+03   0.579E+01 -.224E+01 0.295E+01
   -.246E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.910E+02   -.362E+01 0.321E+01 -.798E+01
   -.215E+03 -.145E+03 0.278E+03   0.217E+03 0.144E+03 -.271E+03   -.253E+01 0.843E+00 -.755E+01
   -.884E+01 0.358E+03 0.268E+03   0.753E+01 -.351E+03 -.268E+03   0.127E+01 -.667E+01 0.277E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.195E+01 0.836E+01 -.141E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.275E+01 -.856E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.199E+03   -.587E+01 0.199E+01 -.326E+01
   0.111E+03 0.353E+03 -.373E+03   -.112E+03 -.348E+03 0.369E+03   0.174E+01 -.486E+01 0.332E+01
   -.546E+01 -.900E+02 -.628E+02   0.535E+01 0.906E+02 0.630E+02   0.114E+00 -.631E+00 -.263E+00
   -.152E+02 -.128E+03 -.123E+03   0.154E+02 0.126E+03 0.127E+03   -.255E+00 0.148E+01 -.458E+01
   0.148E+03 0.372E+02 -.106E+03   -.152E+03 -.377E+02 0.104E+03   0.350E+01 0.464E+00 0.284E+01
   0.133E+03 0.380E+02 -.825E+02   -.135E+03 -.368E+02 0.784E+02   0.196E+01 -.134E+01 0.417E+01
   0.814E+02 -.281E+02 -.396E+02   -.799E+02 0.300E+02 0.366E+02   -.155E+01 -.203E+01 0.315E+01
   -.815E+02 -.149E+03 -.149E+03   0.827E+02 0.149E+03 0.153E+03   -.131E+01 0.873E-01 -.500E+01
   -.973E+02 0.772E+02 -.668E+02   0.965E+02 -.769E+02 0.664E+02   0.795E+00 -.263E+00 0.397E+00
   0.266E+02 0.157E+03 0.258E+02   -.281E+02 -.156E+03 -.300E+02   0.152E+01 -.105E+01 0.432E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.418E+02   -.246E+01 0.188E+01 -.400E+01
   0.129E+02 0.121E+03 0.127E+03   -.129E+02 -.120E+03 -.131E+03   0.164E-01 -.144E+01 0.474E+01
   0.197E+02 0.103E+03 0.875E+02   -.199E+02 -.103E+03 -.877E+02   0.134E+00 0.548E+00 0.208E+00
   -.155E+03 -.405E+02 0.111E+03   0.158E+03 0.409E+02 -.109E+03   -.336E+01 -.418E+00 -.274E+01
   0.946E+02 -.715E+02 0.870E+02   -.941E+02 0.711E+02 -.867E+02   -.446E+00 0.387E+00 -.295E+00
   -.106E+03 0.119E+02 0.698E+02   0.104E+03 -.138E+02 -.672E+02   0.177E+01 0.201E+01 -.266E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.443E+02 0.227E+03   -.276E+01 0.250E+02 -.153E+02
   -.131E+03 0.453E+01 -.293E+03   0.132E+03 -.332E+02 0.309E+03   -.706E+00 0.288E+02 -.160E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.247E+02 0.202E+03   0.244E+03 0.260E+02 -.208E+03   -.214E+02 -.133E+01 0.688E+01
   0.160E+03 -.226E+02 0.119E+03   -.164E+03 0.506E+02 -.132E+03   0.359E+01 -.280E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.136E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.287E+00
   0.293E+02 -.214E+03 -.250E+03   -.850E+01 0.232E+03 0.270E+03   -.209E+02 -.175E+02 -.201E+02
   0.167E+03 -.172E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.723E+01 0.310E+03   -.130E+03 0.357E+02 -.328E+03   0.298E+00 -.286E+02 0.171E+02
   -.236E+03 0.448E+02 -.358E+03   0.241E+03 -.716E+02 0.375E+03   -.496E+01 0.270E+02 -.175E+02
   -.251E+03 0.712E+02 0.143E+03   0.271E+03 -.692E+02 -.140E+03   -.205E+02 -.200E+01 -.322E+01
   0.207E+03 -.260E+02 -.180E+03   -.227E+03 0.235E+02 0.181E+03   0.192E+02 0.254E+01 -.157E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.207E+02
   0.245E+03 0.217E+02 -.259E+03   -.266E+03 -.228E+02 0.266E+03   0.214E+02 0.116E+01 -.756E+01
   -.426E+02 0.204E+03 0.270E+03   0.217E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.870E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.120E+00
   -.226E+03 0.128E+03 0.356E+03   0.219E+03 -.140E+03 -.382E+03   0.783E+01 0.124E+02 0.261E+02
   -.169E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.718E+01
   -.172E+03 -.312E+03 0.466E+02   0.164E+03 0.345E+03 -.412E+02   0.764E+01 -.331E+02 -.547E+01
   0.408E+03 -.582E+02 -.151E+02   -.435E+03 0.445E+02 0.289E+02   0.278E+02 0.138E+02 -.138E+02
   -.199E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.441E+02   0.171E+03 0.403E+03 -.453E+02   0.142E+02 -.314E+02 0.116E+01
   0.387E+03 -.199E+03 -.139E+02   -.415E+03 0.198E+03 0.296E+02   0.274E+02 0.771E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.910E+01 0.100E+02 -.112E+02
   0.302E+03 -.288E+03 0.557E+02   -.331E+03 0.289E+03 -.405E+02   0.292E+02 -.692E+00 -.153E+02
   -.551E+02 0.273E+03 0.534E+02   0.750E+02 -.275E+03 -.390E+02   -.199E+02 0.174E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.385E+02   0.426E+03 -.206E+03 0.272E+02   -.308E+02 -.258E+01 0.114E+02
   0.183E+03 -.848E+02 0.223E+03   -.192E+03 0.904E+02 -.233E+03   0.978E+01 -.568E+01 0.976E+01
   0.610E+02 -.289E+03 -.216E+02   -.816E+02 0.295E+03 0.573E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.568E+02 0.276E+02   0.423E+03 -.426E+02 -.411E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.987E+01   0.409E+03 -.196E+03 -.702E+01   -.268E+02 0.394E+00 0.169E+02
   0.134E+03 0.385E+03 -.195E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.313E+02 0.783E+00
   0.191E+03 0.291E+03 -.827E+02   -.184E+03 -.322E+03 0.758E+02   -.681E+01 0.311E+02 0.696E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.384E+02   -.846E+01 0.337E+02 0.378E+01
   0.884E+02 -.104E+03 -.301E+03   -.673E+02 0.110E+03 0.325E+03   -.212E+02 -.609E+01 -.244E+02
   0.472E+02 -.238E+03 -.344E+03   -.237E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.858E+02 0.338E+03   0.115E+02 -.209E+02 -.180E+02
   -.930E+01 0.281E+03 0.266E+03   -.147E+02 -.294E+03 -.290E+03   0.241E+02 0.138E+02 0.243E+02
   -.117E+03 -.153E+03 0.208E+03   0.132E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.161E+02 -.206E+02 -.111E+02
   -.656E+02 0.136E+03 0.331E+03   0.434E+02 -.142E+03 -.354E+03   0.223E+02 0.596E+01 0.231E+02
   0.122E+03 0.982E+02 -.182E+03   -.142E+03 -.835E+02 0.192E+03   0.205E+02 -.146E+02 -.991E+01
   -.139E+03 -.117E+03 0.220E+03   0.158E+03 0.103E+03 -.230E+03   -.200E+02 0.148E+02 0.108E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.894E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.185E+02 -.272E+03 -.361E+03   0.554E+01 0.287E+03 0.385E+03   -.241E+02 -.153E+02 -.237E+02
   -.491E+02 0.236E+03 0.369E+03   0.263E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.220E+02
   0.242E+03 -.998E+02 0.379E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.716E+02 -.378E+03   0.208E+03 -.697E+02 0.398E+03   -.995E+01 -.190E+01 -.195E+02
   0.505E+02 -.266E+02 0.551E+03   -.589E+02 0.257E+02 -.576E+03   0.839E+01 0.835E+00 0.248E+02
   0.178E+03 -.138E+02 0.305E+03   -.172E+03 0.332E+02 -.328E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.322E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.189E+01 0.210E+02 -.242E+02
   -.230E+03 0.954E+02 -.419E+03   0.243E+03 -.935E+02 0.442E+03   -.126E+02 -.189E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.467E+02   0.333E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.309E+03 0.214E+03   0.607E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.856E+02   -.146E+03 -.297E+03 0.596E+02   -.622E-02 0.167E+02 0.260E+02
   -.502E+03 0.411E+02 0.389E+02   0.525E+03 -.466E+02 -.462E+02   -.229E+02 0.551E+01 0.728E+01
   0.165E+03 0.365E+03 -.241E+01   -.169E+03 -.391E+03 -.216E+02   0.377E+01 0.265E+02 0.242E+02
   0.839E+02 0.278E+03 0.117E+02   -.842E+02 -.303E+03 -.339E+02   0.397E+00 0.252E+02 0.222E+02
   -.373E+03 0.756E+02 -.730E+02   0.398E+03 -.838E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.399E+03 0.673E+02 0.100E+03   0.417E+03 -.723E+02 -.107E+03   -.172E+02 0.503E+01 0.709E+01
   -.464E+02 -.276E+03 -.210E+03   0.471E+02 0.285E+03 0.202E+03   -.709E+00 -.850E+01 0.788E+01
   0.431E+03 -.579E+02 -.118E+03   -.449E+03 0.626E+02 0.125E+03   0.182E+02 -.477E+01 -.711E+01
   -.869E+02 0.317E+03 0.149E+03   0.869E+02 -.334E+03 -.140E+03   -.249E-01 0.172E+02 -.816E+01
   0.310E+03 0.179E+03 -.117E+03   -.326E+03 -.175E+03 0.125E+03   0.165E+02 -.439E+01 -.753E+01
   0.377E+03 -.802E+02 0.106E+03   -.403E+03 0.885E+02 -.876E+02   0.256E+02 -.832E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.770E+02   -.504E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.199E+03   -.453E+01 0.140E+02 -.769E+01
   -.174E+03 -.351E+03 -.136E+02   0.179E+03 0.377E+03 0.372E+02   -.509E+01 -.259E+02 -.236E+02
   -.997E+02 -.272E+03 0.552E+02   0.100E+03 0.296E+03 -.327E+02   -.690E+00 -.238E+02 -.226E+02
   -.149E+03 -.277E+03 0.657E+02   0.149E+03 0.293E+03 -.398E+02   0.231E+00 -.157E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.389E+01 0.356E+01   -.171E-12 -.199E-11 -.789E-12   -.114E+02 0.392E+01 -.347E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23164      6.27842      4.45165        -0.081037     -0.157966      0.213670
      1.53760      5.25777     11.29322        -0.001229      0.028051     -0.022367
      8.42865      1.31487      6.40010         0.008543      0.031218     -0.030567
     -1.48035     10.66162      8.21529        -0.039362     -0.001055      0.013307
      5.44113      6.71059      3.31370         0.006539     -0.020901     -0.029306
     -3.00203      8.00974      8.10556         0.006174      0.022192      0.009672
      3.85326      4.13362      3.32988         0.041665      0.031043     -0.011613
      3.19074      7.87869     11.26185        -0.002930     -0.027844     -0.006752
      9.95388      3.95297      6.53040        -0.027817     -0.023268      0.019391
     -3.66162     11.86005     13.07681        -0.014410      0.002666      0.016495
     -1.52372      2.75835     12.98919         0.009154     -0.013535     -0.003085
      5.38430      9.18324     13.16920         0.020663      0.018126      0.032394
     -5.23318      9.16582      1.63907        -0.026705     -0.007329     -0.001437
      1.57489      2.76011      1.50398        -0.028093     -0.036215      0.012258
     10.62394      0.11290      1.54017        -0.000522     -0.028950     -0.023869
     -1.51000      5.27592      8.15374        -0.028580     -0.005828     -0.012927
      3.16763      7.85217      8.20525         0.023417      0.001420     -0.044856
     10.00729      3.93236      3.36880         0.006188      0.046030     -0.048472
      5.34626      1.37706      3.37737        -0.034140      0.043777      0.018936
      1.65927     10.63809     11.22040         0.012180     -0.010889      0.027582
     -3.04156      8.03929     11.25508         0.011591      0.005639      0.016407
      8.47191      6.68808      6.46856         0.004696     -0.011752      0.013032
      3.81286      4.13670      6.42821         0.011681      0.049273     -0.061800
     -1.48893      2.69323      1.63099         0.004313     -0.010530     -0.001880
     -1.42678     10.72997     11.34576        -0.029640     -0.021846      0.007222
     -1.47816      5.30512     11.35507        -0.028865     -0.023877      0.094118
      5.37962      1.32303      6.44548        -0.006869     -0.073330     -0.087671
      5.46115      9.20057      1.71195         0.071171     -0.011100     -0.003474
      5.43312      6.75795      6.48091        -0.038787     -0.059626     -0.020415
     -3.68684     11.81277      1.58285         0.004101      0.019222      0.002263
      1.53201      5.17215      8.16777         0.045711     -0.008011      0.009204
      1.58032     10.63909      8.13949         0.016731     -0.037185      0.011049
      8.39899      1.25660      3.25548         0.105048     -0.004738      0.000550
      8.46647      9.29130     13.00365        -0.000668      0.012544      0.024764
      8.45413      6.66831      3.26027        -0.002314      0.034528     -0.059649
     10.65153      0.17325     13.04439         0.008374      0.031780      0.035054
      1.53956      2.80028     12.94629        -0.005376      0.025462      0.039156
     11.77675      1.35038      1.94166         0.011702      0.030724      0.011737
     -1.89294      9.32882     11.67265        -0.001649      0.012767     -0.003476
      0.01456      5.49750     11.82964         0.016787     -0.006747     -0.013555
     -1.80913      6.94864      7.94786         0.012074     -0.008992      0.013650
      1.97178      6.60363      7.90991        -0.012472     -0.010795      0.029770
      6.86406      1.59355      6.83041         0.035749      0.008637      0.006828
      4.90080     10.87526     13.13498         0.006997     -0.019239      0.013860
      6.87118      9.58959      2.14061        -0.009573     -0.025705      0.001675
     -4.80967     10.62946     12.65313         0.005035     -0.003196     -0.012563
      8.87137      2.65044      2.91148        -0.005689     -0.000708     -0.005877
      5.01787      5.33439      6.84728         0.006934      0.008776     -0.024545
      5.02549      3.04489      3.46203        -0.001096     -0.035753      0.046897
      2.01778      8.98433     11.26493        -0.015816      0.029618     -0.025699
      0.08180     10.38960      7.79442        -0.006336      0.015094     -0.000945
      8.76366      5.01529      6.70386        -0.007043      0.023402     -0.018551
      0.13076      2.45393     12.48502        -0.036661      0.008600     -0.005139
      2.00687      1.05366      1.50188        -0.021140      0.020599     -0.023709
      6.96492      6.47421      2.77875         0.077240      0.031602     -0.013956
     11.39704      3.80332      2.33849        -0.006983      0.001986      0.006076
     -2.29321     11.78640     12.00186         0.000556      0.000010      0.003257
     -2.08375      4.17852     12.17681         0.032243      0.028153     -0.020512
     11.19275      4.21569      7.48610         0.005402      0.023518      0.016662
      4.42429      7.77279      6.98438        -0.029389     -0.000549      0.016741
      4.86721      0.27260      7.45769         0.005746     -0.009771      0.027351
      4.32603      8.17157     12.33474         0.007029      0.010911      0.014330
      4.92183      8.12213      2.69718        -0.037117      0.038492     -0.009099
      4.26290      0.43796      2.43473        -0.012000      0.017194     -0.009982
     -4.22497      7.74516      7.13053        -0.017881     -0.017894     -0.013507
      2.10793      3.90931     12.01552         0.006009     -0.001074     -0.002336
      2.68908      3.70778      2.34575         0.025640      0.000771     -0.018678
      2.70107     11.64496     12.15372        -0.007844     -0.020090     -0.010375
      9.04936      7.81096      2.45489        -0.002937     -0.027168      0.013869
      2.07543     11.68845      7.11527        -0.023665      0.016653     -0.008559
      2.52317      4.16696      7.59664         0.006077      0.026812     -0.022774
     -4.42437      8.17298     12.29835         0.007509      0.004430     -0.001559
      9.27669      0.18679      2.63975        -0.020945      0.013344      0.007147
     -0.05356      2.83868      2.11335         0.008446     -0.004883     -0.006102
      0.01512     10.94968     11.73473         0.033308     -0.003902     -0.001182
     -2.19582      6.58516     11.69335         0.000988      0.005271     -0.014224
      0.14815      4.91175      7.64324        -0.009145     -0.002586      0.000630
      2.34596      9.38012      7.89429         0.002714      0.007604      0.011612
      4.58403      2.57456      6.65402        -0.034201      0.017350     -0.029417
      7.02156      9.13729     12.56401        -0.014887      0.002010     -0.002692
      4.52226     10.36774      1.86324        -0.028708      0.031902     -0.006056
      2.45936      1.62002     12.76104         0.038280     -0.038134      0.006353
      9.18337      5.39665      2.91317         0.002972     -0.017380      0.015369
      6.81609      7.06217      6.98491         0.033098      0.013446     -0.010636
      6.96605      1.03806      2.83018        -0.053413      0.015224     -0.021355
     -2.38144      9.50104      7.68594        -0.000632      0.003492      0.005285
      2.47297      6.45551     11.68970         0.004710      0.009076     -0.017388
      4.54248      5.52262      2.78098        -0.025244     -0.061991     -0.023031
     11.28585      1.46940     12.55248         0.004960     -0.003983      0.001125
     -4.23896     10.49628      2.11548         0.005062      0.001675      0.011846
      9.33463      2.46114      6.95517        -0.008261      0.017060      0.000632
     -1.56865      2.94830      0.12820         0.005290     -0.017548      0.016706
     -1.55002     10.97495      9.80012         0.003299     -0.009707     -0.006955
     -1.46458      4.95107      9.89772         0.006689     -0.010581     -0.041753
      3.78651      7.71531      9.77843         0.013307     -0.003727     -0.019454
      5.30037      0.75340      5.05029         0.024920     -0.012405      0.019186
      5.44258      8.62147      0.31295         0.005702     -0.005694     -0.017313
     -3.13550     11.61334      0.16466         0.001235     -0.020675     -0.020008
     10.40680      3.80482      4.99927        -0.002290     -0.016198      0.007770
      5.45546      6.87522      4.91869        -0.003698     -0.009646      0.025094
     -3.47721      8.15373      9.63105         0.007597      0.009859     -0.001510
      1.52570      4.91286      9.71224         0.003171     -0.011847     -0.002834
      3.25630      4.46151      4.82007        -0.008356      0.014665      0.016840
     10.08177      0.37128     14.45799         0.006456      0.010386      0.000008
      8.58922      9.07019     14.50923        -0.000859      0.026548     -0.014857
      8.48071      1.04735      4.80640        -0.019594      0.025468      0.028320
      1.70174     11.21100      9.53092        -0.011413      0.010363     -0.020506
      1.55304      3.32847     14.36606        -0.008677      0.016376     -0.020646
      8.43220      6.99841      4.72414         0.004080      0.021502      0.020303
 -----------------------------------------------------------------------------------
    total drift:                               -0.320770      0.034825      0.090493


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88339192 eV

  energy  without entropy=    -1008.88339192  energy(sigma->0) =    -1008.88339192
 
 d Force = 0.1112507E-02[ 0.837E-03, 0.139E-02]  d Energy = 0.6064948E-03 0.506E-03
 d Force =-0.1269859E+01[-0.127E+01,-0.127E+01]  d Ewald  =-0.1348096E+01 0.782E-01


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


    POTLOK:  cpu time      2.3836: real time      2.3907


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


 stress matrix after NEB project (eV)
     -1.96345     -0.19738      0.12483
     -0.19998     -2.47108      0.11535
      0.12466      0.11404     -2.28913
  FORCES: max atom, RMS     0.277804    0.047881
  FORCE total and by dimension    0.499897    0.213670
  Stress total and by dimension    3.916356    2.471079


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


    WAVPRE:  cpu time      0.0196: real time      0.0199
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45394.38 KBytes
  max/ min on nodes  :       1595.95       1004.66

    ORTHCH:  cpu time      0.2026: real time      0.2031
    POTLOK:  cpu time      2.3223: real time      2.3281
    EDDIAG:  cpu time      0.5843: real time      0.5857
     LOOP+:  cpu time     74.6313: real time     74.8349


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      3.5369: real time      3.5467
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.5446: real time      3.5544

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.8304128E-04  (-0.4238854E-02)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3402383 magnetization       0.0316342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.50749878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23978735
  PAW double counting   =     84532.58505550   -91966.54869555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.81019306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88346836 eV

  energy without entropy =    -1008.88346836  energy(sigma->0) =    -1008.88346836


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




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


    TRIAL :  cpu time      3.0875: real time      3.0960
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0888: real time      3.0975

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1025322E-03  (-0.1025310E-03)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3402383 magnetization       0.0316342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.50749878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23978735
  PAW double counting   =     84532.58505550   -91966.54869555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.81029560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88357089 eV

  energy without entropy =    -1008.88357089  energy(sigma->0) =    -1008.88357089


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




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


    TRIAL :  cpu time      2.3407: real time      2.3470
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.3423: real time      2.3486

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5913345E-05  (-0.5914207E-05)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3402383 magnetization       0.0316342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.50749878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23978735
  PAW double counting   =     84532.58505550   -91966.54869555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.81030151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88357681 eV

  energy without entropy =    -1008.88357681  energy(sigma->0) =    -1008.88357681


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




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


    TRIAL :  cpu time      1.9593: real time      1.9647
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9607: real time      1.9663

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.4490576E-06  (-0.4496133E-06)
 number of electron     770.9999862 magnetization       1.0000000
 augmentation part      164.3402383 magnetization       0.0316342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.50749878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23978735
  PAW double counting   =     84532.58505550   -91966.54869555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.81030196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88357726 eV

  energy without entropy =    -1008.88357726  energy(sigma->0) =    -1008.88357726


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6950: real time      1.6998
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      1.8457: real time      1.8514

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1501612E-06  (-0.1499232E-06)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3388368 magnetization       0.0317169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.50749878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23978735
  PAW double counting   =     84532.58505550   -91966.54869555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.81030211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88357741 eV

  energy without entropy =    -1008.88357741  energy(sigma->0) =    -1008.88357741


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.7916: real time      1.7960
    TRIAL :  cpu time      2.0070: real time      2.0129
    CORREC:  cpu time      3.2283: real time      3.2370
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6344: real time      7.6553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314513E-04  (-0.1906048E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3386655 magnetization       0.0317280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.96701861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26204387
  PAW double counting   =     84531.89379377   -91965.85603206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.37446372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88360055 eV

  energy without entropy =    -1008.88360055  energy(sigma->0) =    -1008.88360055


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4828
    SETDIJ:  cpu time      1.8664: real time      1.8711
    TRIAL :  cpu time      1.9233: real time      1.9289
    CORREC:  cpu time      3.4614: real time      3.4705
    EDDIAG:  cpu time      0.5704: real time      0.5720
    CHARGE:  cpu time      0.1872: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time      8.4915: real time      8.5141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2875546E-05  (-0.4207188E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3391996 magnetization       0.0317756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.55227262
  Ewald energy   TEWEN  =     -3917.67103803
  -Hartree energ DENC   =    -65545.89044860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25883711
  PAW double counting   =     84531.82598095   -91965.76146681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.47458226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88360343 eV

  energy without entropy =    -1008.88360343  energy(sigma->0) =    -1008.88360343


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


  average scaling for gradient   0.8665


 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 -85.9612       2 -53.8183       3 -54.2243       4 -54.2087       5 -53.8861
       6 -51.6875       7 -52.4093       8 -51.9472       9 -51.7121      10-106.0019
      11-105.8632      12-105.4325      13-105.8595      14-105.5274      15-105.9844
      16-104.7647      17-105.6452      18-105.3332      19-105.8068      20-105.6840
      21-105.3457      22-104.7588      23-106.0059      24 -84.8853      25 -85.5007
      26 -85.2006      27 -86.1324      28 -85.4009      29 -85.2312      30 -85.0529
      31 -85.2446      32 -86.0448      33 -85.5239      34 -84.8727      35 -85.1692
      36 -85.0195      37 -85.4075      38-125.2729      39-125.4922      40-126.2252
      41-123.5149      42-125.3910      43-126.8799      44-125.2507      45-125.5318
      46-125.2756      47-125.5123      48-125.4091      49-124.2942      50-123.9562
      51-126.8251      52-123.5334      53-125.5455      54-125.2713      55-126.1687
      56-125.0314      57-125.5683      58-125.3477      59-123.4642      60-125.3043
      61-126.7885      62-123.8203      63-126.2614      64-125.4240      65-123.4372
      66-126.2317      67-124.1575      68-125.3346      69-125.3154      70-126.7521
      71-125.4233      72-125.0322      73-125.5706      74-125.0782      75-125.5220
      76-125.3294      77-125.0561      78-125.8968      79-126.0875      80-125.0352
      81-125.6321      82-125.6414      83-125.3014      84-125.0350      85-125.5874
      86-125.0821      87-125.0249      88-125.2280      89-125.2624      90-125.2872
      91-125.0981      92-125.2764      93-126.6043      94-125.1696      95-123.8110
      96-125.9430      97-125.4192      98-125.3443      99-123.6994     100-126.3143
     101-123.6647     102-126.2801     103-124.7928     104-125.3054     105-125.2680
     106-126.6329     107-125.9077     108-125.4410     109-125.1490
 
 
 
 E-fermi :   1.7330     XC(G=0):  -6.5202     alpha+bet : -5.9320

 Fermi energy:         1.7329952871

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1727      1.00000
      2    -140.1557      1.00000
      3    -139.8351      1.00000
      4    -139.7648      1.00000
      5    -138.3448      1.00000
      6    -137.8856      1.00000
      7    -137.6465      1.00000
      8    -137.6210      1.00000
      9    -113.3221      1.00000
     10    -106.8304      1.00000
     11    -106.8255      1.00000
     12    -106.8083      1.00000
     13    -106.6869      1.00000
     14    -106.6824      1.00000
     15    -106.6299      1.00000
     16    -106.5054      1.00000
     17    -106.4678      1.00000
     18    -106.3506      1.00000
     19    -106.2556      1.00000
     20    -106.1692      1.00000
     21    -106.1559      1.00000
     22    -105.5884      1.00000
     23    -105.5826      1.00000
     24     -94.4227      1.00000
     25     -94.4057      1.00000
     26     -94.4056      1.00000
     27     -94.3905      1.00000
     28     -94.3413      1.00000
     29     -94.3247      1.00000
     30     -94.0771      1.00000
     31     -94.0652      1.00000
     32     -94.0181      1.00000
     33     -94.0061      1.00000
     34     -93.9962      1.00000
     35     -93.9450      1.00000
     36     -92.5844      1.00000
     37     -92.5598      1.00000
     38     -92.5395      1.00000
     39     -92.1318      1.00000
     40     -92.0919      1.00000
     41     -92.0758      1.00000
     42     -91.9048      1.00000
     43     -91.8797      1.00000
     44     -91.8441      1.00000
     45     -91.8343      1.00000
     46     -91.8189      1.00000
     47     -91.8095      1.00000
     48     -69.2724      1.00000
     49     -69.2291      1.00000
     50     -69.1977      1.00000
     51     -66.5809      1.00000
     52     -66.5651      1.00000
     53     -66.5604      1.00000
     54     -66.5531      1.00000
     55     -66.5467      1.00000
     56     -66.5457      1.00000
     57     -66.5366      1.00000
     58     -66.5363      1.00000
     59     -66.5289      1.00000
     60     -66.4290      1.00000
     61     -66.4246      1.00000
     62     -66.4193      1.00000
     63     -66.4140      1.00000
     64     -66.3990      1.00000
     65     -66.3964      1.00000
     66     -66.3840      1.00000
     67     -66.3616      1.00000
     68     -66.3303      1.00000
     69     -66.2625      1.00000
     70     -66.2376      1.00000
     71     -66.2229      1.00000
     72     -66.2078      1.00000
     73     -66.2044      1.00000
     74     -66.1601      1.00000
     75     -66.1037      1.00000
     76     -66.0878      1.00000
     77     -66.0468      1.00000
     78     -66.0109      1.00000
     79     -65.9949      1.00000
     80     -65.9485      1.00000
     81     -65.9249      1.00000
     82     -65.9114      1.00000
     83     -65.9022      1.00000
     84     -65.8903      1.00000
     85     -65.8661      1.00000
     86     -65.8523      1.00000
     87     -65.3586      1.00000
     88     -65.3520      1.00000
     89     -65.3203      1.00000
     90     -65.3144      1.00000
     91     -65.2701      1.00000
     92     -65.2655      1.00000
     93     -25.6684      1.00000
     94     -25.3535      1.00000
     95     -24.9445      1.00000
     96     -24.9349      1.00000
     97     -24.9169      1.00000
     98     -24.8641      1.00000
     99     -24.6468      1.00000
    100     -24.6165      1.00000
    101     -24.5164      1.00000
    102     -24.4755      1.00000
    103     -24.3400      1.00000
    104     -24.2874      1.00000
    105     -24.1642      1.00000
    106     -24.1455      1.00000
    107     -23.9072      1.00000
    108     -23.3419      1.00000
    109     -23.3030      1.00000
    110     -23.1358      1.00000
    111     -23.1140      1.00000
    112     -22.9534      1.00000
    113     -22.8722      1.00000
    114     -22.8341      1.00000
    115     -22.7017      1.00000
    116     -22.6169      1.00000
    117     -22.5615      1.00000
    118     -22.5428      1.00000
    119     -22.4720      1.00000
    120     -22.4363      1.00000
    121     -22.3590      1.00000
    122     -22.3131      1.00000
    123     -22.2521      1.00000
    124     -22.2367      1.00000
    125     -22.2165      1.00000
    126     -22.2141      1.00000
    127     -22.1901      1.00000
    128     -22.1429      1.00000
    129     -22.1218      1.00000
    130     -22.0533      1.00000
    131     -22.0147      1.00000
    132     -21.9808      1.00000
    133     -21.9684      1.00000
    134     -21.9627      1.00000
    135     -21.9534      1.00000
    136     -21.9365      1.00000
    137     -21.9323      1.00000
    138     -21.9057      1.00000
    139     -21.8899      1.00000
    140     -21.8789      1.00000
    141     -21.8620      1.00000
    142     -21.8432      1.00000
    143     -21.8274      1.00000
    144     -21.7936      1.00000
    145     -21.7861      1.00000
    146     -21.7542      1.00000
    147     -21.7244      1.00000
    148     -21.7154      1.00000
    149     -21.6987      1.00000
    150     -21.6700      1.00000
    151     -21.6489      1.00000
    152     -21.6277      1.00000
    153     -21.2372      1.00000
    154     -20.7320      1.00000
    155     -20.6401      1.00000
    156     -20.5512      1.00000
    157     -20.4452      1.00000
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    159     -20.0292      1.00000
    160     -19.9938      1.00000
    161     -19.8128      1.00000
    162     -19.7494      1.00000
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    164     -19.5443      1.00000
    165     -14.0887      1.00000
    166     -13.2853      1.00000
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    169     -13.0052      1.00000
    170     -12.5848      1.00000
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    180     -10.8087      1.00000
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    182     -10.7289      1.00000
    183     -10.6672      1.00000
    184     -10.4494      1.00000
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    186     -10.2381      1.00000
    187     -10.1600      1.00000
    188     -10.1181      1.00000
    189     -10.0157      1.00000
    190      -9.9781      1.00000
    191      -9.9077      1.00000
    192      -9.8611      1.00000
    193      -9.7489      1.00000
    194      -9.7260      1.00000
    195      -9.6851      1.00000
    196      -9.5388      1.00000
    197      -9.4886      1.00000
    198      -9.4796      1.00000
    199      -9.3645      1.00000
    200      -9.3200      1.00000
    201      -9.2703      1.00000
    202      -9.2343      1.00000
    203      -9.1340      1.00000
    204      -9.1193      1.00000
    205      -9.0464      1.00000
    206      -8.9999      1.00000
    207      -8.9534      1.00000
    208      -8.8850      1.00000
    209      -8.8758      1.00000
    210      -8.8397      1.00000
    211      -8.8125      1.00000
    212      -8.7978      1.00000
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    223      -8.2503      1.00000
    224      -8.2002      1.00000
    225      -7.9447      1.00000
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    227      -7.6254      1.00000
    228      -7.5990      1.00000
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    289      -5.3034      1.00000
    290      -5.2641      1.00000
    291      -5.2540      1.00000
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    295      -5.1527      1.00000
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    300      -5.0874      1.00000
    301      -5.0742      1.00000
    302      -5.0367      1.00000
    303      -5.0206      1.00000
    304      -5.0146      1.00000
    305      -5.0006      1.00000
    306      -4.9716      1.00000
    307      -4.9337      1.00000
    308      -4.9267      1.00000
    309      -4.8937      1.00000
    310      -4.8417      1.00000
    311      -4.8280      1.00000
    312      -4.7779      1.00000
    313      -4.7622      1.00000
    314      -4.6917      1.00000
    315      -4.6636      1.00000
    316      -4.6412      1.00000
    317      -4.6049      1.00000
    318      -4.5711      1.00000
    319      -4.5153      1.00000
    320      -4.5013      1.00000
    321      -4.4630      1.00000
    322      -4.4406      1.00000
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    336      -4.0272      1.00000
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    339      -3.9850      1.00000
    340      -3.9706      1.00000
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    357      -3.5595      1.00000
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    359      -3.4947      1.00000
    360      -3.4755      1.00000
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    362      -3.4013      1.00000
    363      -3.3762      1.00000
    364      -3.3689      1.00000
    365      -3.3478      1.00000
    366      -3.3202      1.00000
    367      -3.2896      1.00000
    368      -3.2346      1.00000
    369      -3.2068      1.00000
    370      -3.1616      1.00000
    371      -3.0305      1.00000
    372      -2.9121      1.00000
    373      -2.8576      1.00000
    374      -2.7759      1.00000
    375      -2.6581      1.00000
    376      -2.6054      1.00000
    377      -2.6010      1.00000
    378      -2.5224      1.00000
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    380      -2.1303      1.00000
    381       0.0773      1.00000
    382       0.0942      1.00000
    383       0.1231      1.00000
    384       0.1477      1.00000
    385       0.1682      1.00000
    386       1.1312      1.00000
    387       3.3595      0.00000
    388       4.0434      0.00000
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    391       4.5657      0.00000
    392       4.6441      0.00000
    393       4.7608      0.00000
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    395       5.0467      0.00000
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    411       6.1392      0.00000
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    414       6.3199      0.00000
    415       6.3569      0.00000
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    417       6.4556      0.00000
    418       6.4907      0.00000
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    421       6.5811      0.00000
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    520       9.4601      0.00000
 Fermi energy:         1.7329952871

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1727      1.00000
      2    -140.1556      1.00000
      3    -139.8350      1.00000
      4    -139.7648      1.00000
      5    -138.3446      1.00000
      6    -137.8856      1.00000
      7    -137.6465      1.00000
      8    -137.6211      1.00000
      9    -113.2248      1.00000
     10    -106.8299      1.00000
     11    -106.8255      1.00000
     12    -106.8083      1.00000
     13    -106.6869      1.00000
     14    -106.6824      1.00000
     15    -106.6299      1.00000
     16    -106.5054      1.00000
     17    -106.4678      1.00000
     18    -106.3506      1.00000
     19    -106.2556      1.00000
     20    -106.1692      1.00000
     21    -106.1559      1.00000
     22    -105.5884      1.00000
     23    -105.5826      1.00000
     24     -94.4227      1.00000
     25     -94.4057      1.00000
     26     -94.4056      1.00000
     27     -94.3905      1.00000
     28     -94.3413      1.00000
     29     -94.3247      1.00000
     30     -94.0771      1.00000
     31     -94.0653      1.00000
     32     -94.0182      1.00000
     33     -94.0061      1.00000
     34     -93.9962      1.00000
     35     -93.9449      1.00000
     36     -92.5842      1.00000
     37     -92.5601      1.00000
     38     -92.5396      1.00000
     39     -92.1318      1.00000
     40     -92.0919      1.00000
     41     -92.0758      1.00000
     42     -91.9048      1.00000
     43     -91.8797      1.00000
     44     -91.8441      1.00000
     45     -91.8343      1.00000
     46     -91.8188      1.00000
     47     -91.8095      1.00000
     48     -69.1587      1.00000
     49     -69.1191      1.00000
     50     -69.0913      1.00000
     51     -66.5801      1.00000
     52     -66.5651      1.00000
     53     -66.5598      1.00000
     54     -66.5531      1.00000
     55     -66.5467      1.00000
     56     -66.5457      1.00000
     57     -66.5366      1.00000
     58     -66.5354      1.00000
     59     -66.5289      1.00000
     60     -66.4290      1.00000
     61     -66.4246      1.00000
     62     -66.4193      1.00000
     63     -66.4140      1.00000
     64     -66.3990      1.00000
     65     -66.3964      1.00000
     66     -66.3838      1.00000
     67     -66.3616      1.00000
     68     -66.3302      1.00000
     69     -66.2625      1.00000
     70     -66.2376      1.00000
     71     -66.2228      1.00000
     72     -66.2078      1.00000
     73     -66.2044      1.00000
     74     -66.1601      1.00000
     75     -66.1037      1.00000
     76     -66.0877      1.00000
     77     -66.0468      1.00000
     78     -66.0108      1.00000
     79     -65.9949      1.00000
     80     -65.9485      1.00000
     81     -65.9249      1.00000
     82     -65.9115      1.00000
     83     -65.9022      1.00000
     84     -65.8903      1.00000
     85     -65.8661      1.00000
     86     -65.8523      1.00000
     87     -65.3586      1.00000
     88     -65.3520      1.00000
     89     -65.3203      1.00000
     90     -65.3144      1.00000
     91     -65.2701      1.00000
     92     -65.2655      1.00000
     93     -25.6681      1.00000
     94     -25.3531      1.00000
     95     -24.9443      1.00000
     96     -24.9344      1.00000
     97     -24.9157      1.00000
     98     -24.8640      1.00000
     99     -24.6454      1.00000
    100     -24.6148      1.00000
    101     -24.5155      1.00000
    102     -24.4738      1.00000
    103     -24.3399      1.00000
    104     -24.2874      1.00000
    105     -24.1642      1.00000
    106     -24.1455      1.00000
    107     -23.9072      1.00000
    108     -23.3413      1.00000
    109     -23.3029      1.00000
    110     -23.1327      1.00000
    111     -23.1134      1.00000
    112     -22.9526      1.00000
    113     -22.8721      1.00000
    114     -22.8340      1.00000
    115     -22.7007      1.00000
    116     -22.6161      1.00000
    117     -22.5584      1.00000
    118     -22.5419      1.00000
    119     -22.4708      1.00000
    120     -22.4339      1.00000
    121     -22.3587      1.00000
    122     -22.3131      1.00000
    123     -22.2463      1.00000
    124     -22.2347      1.00000
    125     -22.2146      1.00000
    126     -22.2062      1.00000
    127     -22.1900      1.00000
    128     -22.1427      1.00000
    129     -22.1214      1.00000
    130     -22.0490      1.00000
    131     -22.0141      1.00000
    132     -21.9804      1.00000
    133     -21.9680      1.00000
    134     -21.9627      1.00000
    135     -21.9532      1.00000
    136     -21.9363      1.00000
    137     -21.9318      1.00000
    138     -21.9053      1.00000
    139     -21.8897      1.00000
    140     -21.8753      1.00000
    141     -21.8616      1.00000
    142     -21.8429      1.00000
    143     -21.8272      1.00000
    144     -21.7925      1.00000
    145     -21.7859      1.00000
    146     -21.7528      1.00000
    147     -21.7243      1.00000
    148     -21.7154      1.00000
    149     -21.6986      1.00000
    150     -21.6699      1.00000
    151     -21.6488      1.00000
    152     -21.6276      1.00000
    153     -21.1906      1.00000
    154     -20.7319      1.00000
    155     -20.6032      1.00000
    156     -20.5511      1.00000
    157     -20.4451      1.00000
    158     -20.3625      1.00000
    159     -20.0292      1.00000
    160     -19.9936      1.00000
    161     -19.8128      1.00000
    162     -19.7493      1.00000
    163     -19.7114      1.00000
    164     -19.5442      1.00000
    165     -14.0883      1.00000
    166     -13.2832      1.00000
    167     -13.2500      1.00000
    168     -13.1687      1.00000
    169     -13.0046      1.00000
    170     -12.5841      1.00000
    171     -12.1803      1.00000
    172     -12.1106      1.00000
    173     -12.0612      1.00000
    174     -12.0378      1.00000
    175     -11.7759      1.00000
    176     -11.7696      1.00000
    177     -11.7482      1.00000
    178     -11.4896      1.00000
    179     -11.3667      1.00000
    180     -10.8079      1.00000
    181     -10.7682      1.00000
    182     -10.7275      1.00000
    183     -10.6664      1.00000
    184     -10.4479      1.00000
    185     -10.2905      1.00000
    186     -10.2368      1.00000
    187     -10.1588      1.00000
    188     -10.1174      1.00000
    189     -10.0150      1.00000
    190      -9.9774      1.00000
    191      -9.9062      1.00000
    192      -9.8599      1.00000
    193      -9.7483      1.00000
    194      -9.7254      1.00000
    195      -9.6829      1.00000
    196      -9.5382      1.00000
    197      -9.4873      1.00000
    198      -9.4790      1.00000
    199      -9.3633      1.00000
    200      -9.3197      1.00000
    201      -9.2694      1.00000
    202      -9.2333      1.00000
    203      -9.1328      1.00000
    204      -9.1188      1.00000
    205      -9.0455      1.00000
    206      -8.9994      1.00000
    207      -8.9528      1.00000
    208      -8.8845      1.00000
    209      -8.8754      1.00000
    210      -8.8394      1.00000
    211      -8.8122      1.00000
    212      -8.7976      1.00000
    213      -8.7592      1.00000
    214      -8.7426      1.00000
    215      -8.6937      1.00000
    216      -8.6167      1.00000
    217      -8.5538      1.00000
    218      -8.4988      1.00000
    219      -8.4691      1.00000
    220      -8.4219      1.00000
    221      -8.4094      1.00000
    222      -8.3643      1.00000
    223      -8.2497      1.00000
    224      -8.1999      1.00000
    225      -7.9435      1.00000
    226      -7.8604      1.00000
    227      -7.6173      1.00000
    228      -7.5983      1.00000
    229      -7.4176      1.00000
    230      -7.3746      1.00000
    231      -7.3380      1.00000
    232      -7.3060      1.00000
    233      -7.1643      1.00000
    234      -7.1178      1.00000
    235      -7.0888      1.00000
    236      -7.0307      1.00000
    237      -6.9722      1.00000
    238      -6.9650      1.00000
    239      -6.8299      1.00000
    240      -6.7987      1.00000
    241      -6.7118      1.00000
    242      -6.6981      1.00000
    243      -6.6570      1.00000
    244      -6.5998      1.00000
    245      -6.5867      1.00000
    246      -6.5466      1.00000
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    248      -6.5121      1.00000
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    250      -6.4778      1.00000
    251      -6.4656      1.00000
    252      -6.4540      1.00000
    253      -6.4111      1.00000
    254      -6.3841      1.00000
    255      -6.3722      1.00000
    256      -6.3508      1.00000
    257      -6.3324      1.00000
    258      -6.3031      1.00000
    259      -6.2814      1.00000
    260      -6.2433      1.00000
    261      -6.2130      1.00000
    262      -6.1502      1.00000
    263      -6.1336      1.00000
    264      -6.0831      1.00000
    265      -6.0659      1.00000
    266      -5.9586      1.00000
    267      -5.9246      1.00000
    268      -5.8641      1.00000
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    272      -5.8063      1.00000
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    289      -5.2971      1.00000
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    300      -5.0816      1.00000
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    431       6.9287      0.00000
    432       6.9375      0.00000
    433       6.9460      0.00000
    434       6.9865      0.00000
    435       7.0104      0.00000
    436       7.0366      0.00000
    437       7.0461      0.00000
    438       7.0952      0.00000
    439       7.1067      0.00000
    440       7.1196      0.00000
    441       7.1476      0.00000
    442       7.1948      0.00000
    443       7.2106      0.00000
    444       7.2412      0.00000
    445       7.2871      0.00000
    446       7.3085      0.00000
    447       7.3276      0.00000
    448       7.3664      0.00000
    449       7.3783      0.00000
    450       7.4185      0.00000
    451       7.4417      0.00000
    452       7.4770      0.00000
    453       7.5016      0.00000
    454       7.5314      0.00000
    455       7.5377      0.00000
    456       7.5783      0.00000
    457       7.6051      0.00000
    458       7.6459      0.00000
    459       7.6879      0.00000
    460       7.7027      0.00000
    461       7.7180      0.00000
    462       7.7421      0.00000
    463       7.7607      0.00000
    464       7.7944      0.00000
    465       7.8283      0.00000
    466       7.8536      0.00000
    467       7.8592      0.00000
    468       7.8823      0.00000
    469       7.9094      0.00000
    470       7.9494      0.00000
    471       7.9546      0.00000
    472       8.0065      0.00000
    473       8.0479      0.00000
    474       8.0566      0.00000
    475       8.0831      0.00000
    476       8.1041      0.00000
    477       8.1232      0.00000
    478       8.1579      0.00000
    479       8.1764      0.00000
    480       8.2311      0.00000
    481       8.2510      0.00000
    482       8.2669      0.00000
    483       8.2997      0.00000
    484       8.3263      0.00000
    485       8.3722      0.00000
    486       8.3843      0.00000
    487       8.4121      0.00000
    488       8.4692      0.00000
    489       8.4870      0.00000
    490       8.5289      0.00000
    491       8.5640      0.00000
    492       8.6298      0.00000
    493       8.6443      0.00000
    494       8.6828      0.00000
    495       8.6885      0.00000
    496       8.7455      0.00000
    497       8.7670      0.00000
    498       8.7835      0.00000
    499       8.8063      0.00000
    500       8.8517      0.00000
    501       8.8658      0.00000
    502       8.8979      0.00000
    503       8.9380      0.00000
    504       8.9458      0.00000
    505       8.9692      0.00000
    506       8.9940      0.00000
    507       9.0329      0.00000
    508       9.0451      0.00000
    509       9.1057      0.00000
    510       9.1495      0.00000
    511       9.1602      0.00000
    512       9.2089      0.00000
    513       9.2255      0.00000
    514       9.2812      0.00000
    515       9.3225      0.00000
    516       9.3354      0.00000
    517       9.3601      0.00000
    518       9.3769      0.00000
    519       9.4019      0.00000
    520       9.4774      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.975  15.927 -16.229   0.015   0.008  -0.023   0.014   0.007
 15.927   3.732  -6.565  -0.009  -0.000   0.007  -0.010  -0.000
-16.229  -6.565  15.478   0.013  -0.001  -0.009   0.004  -0.001
  0.015  -0.009   0.013 -72.781  -0.017  -0.011 -63.462  -0.015
  0.008  -0.000  -0.001  -0.017 -72.827   0.003  -0.015 -63.502
 -0.023   0.007  -0.009  -0.011   0.003 -72.804  -0.010   0.002
  0.014  -0.010   0.004 -63.462  -0.015  -0.010 -55.390  -0.013
  0.007  -0.000  -0.001  -0.015 -63.502   0.002  -0.013 -55.424
 -0.020   0.006  -0.006  -0.010   0.002 -63.483  -0.008   0.002
  0.043   0.015  -0.056   8.855  -0.006  -0.006   5.237  -0.003
  0.001  -0.002   0.007  -0.006   8.840  -0.001  -0.003   5.234
 -0.024  -0.004   0.011  -0.006  -0.001   8.851   0.001  -0.002
 -0.015   0.001  -0.038  -0.020  -0.002   0.020  -0.015  -0.002
 -0.020   0.002  -0.015   0.008   0.022  -0.002   0.009   0.019
 -0.023   0.002  -0.024  -0.011   0.006   0.011  -0.007   0.005
  0.004   0.001   0.005  -0.002  -0.021   0.007  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.020  -0.016  -0.001
 -0.007  -0.010   0.063   0.030  -0.003  -0.026   0.024  -0.002
  0.009  -0.005   0.023   0.001  -0.017  -0.003  -0.000  -0.018
  0.007  -0.007   0.039   0.020  -0.008  -0.014   0.017  -0.006
  0.002   0.001  -0.012  -0.003   0.015  -0.004  -0.002   0.014
 -0.001  -0.006   0.038   0.026  -0.002   0.010   0.025  -0.002
  0.017   0.028  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.001   0.011  -0.007  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.002   0.007  -0.008
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.003  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.019   0.015   0.001
  0.005   0.005  -0.001   0.011   0.012   0.003   0.009   0.013
 -0.008  -0.008  -0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.002   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.940  15.895 -16.232  -0.002   0.011  -0.012  -0.003   0.010
 15.895   3.755  -6.494   0.001  -0.003   0.000   0.002  -0.002
-16.232  -6.494  15.887  -0.033   0.007   0.016  -0.020   0.004
 -0.002   0.001  -0.033 -72.730  -0.006   0.012 -63.415  -0.009
  0.011  -0.003   0.007  -0.006 -72.736   0.002  -0.009 -63.434
 -0.012   0.000   0.016   0.012   0.002 -72.726   0.002   0.004
 -0.003   0.002  -0.020 -63.415  -0.009   0.002 -55.343  -0.010
  0.010  -0.002   0.004  -0.009 -63.434   0.004  -0.010 -55.371
 -0.010  -0.001   0.008   0.002   0.004 -63.421  -0.005   0.004
 -0.013  -0.004   0.040   8.772   0.029   0.086   5.157   0.032
  0.011   0.002  -0.006   0.029   8.909  -0.015   0.032   5.311
  0.007   0.006  -0.034   0.086  -0.015   8.876   0.094  -0.017
  0.007  -0.045   0.051  -0.005  -0.005   0.012  -0.005  -0.004
 -0.009  -0.016   0.019   0.015   0.023  -0.005   0.013   0.023
 -0.008  -0.026   0.031  -0.000   0.003   0.005  -0.001   0.002
  0.004   0.008  -0.009  -0.005  -0.020   0.008  -0.004  -0.019
 -0.001  -0.027   0.032  -0.011  -0.003  -0.025  -0.012  -0.003
 -0.073   0.022   0.097   0.001   0.002  -0.007   0.002   0.001
 -0.017   0.007   0.035  -0.010  -0.010   0.002  -0.008  -0.008
 -0.034   0.013   0.060   0.000  -0.006  -0.003   0.000  -0.006
  0.010  -0.004  -0.019   0.002   0.010  -0.007   0.001   0.007
 -0.040   0.014   0.059   0.004   0.001   0.013   0.003   0.001
  0.132   0.056  -0.025   0.022  -0.000  -0.025   0.022   0.000
  0.042   0.022  -0.011   0.009  -0.024  -0.000   0.008  -0.026
  0.074   0.036  -0.017   0.017   0.010  -0.010   0.016   0.010
 -0.022  -0.011   0.006  -0.000   0.013   0.008   0.000   0.015
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.030   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.043  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.008   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.007
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.003
  0.003   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.082   0.014   0.050  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.005   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.112  -0.001  -0.133   0.001   0.019   0.142  -0.001  -0.020  -0.005   0.000   0.001   0.206   0.084   0.133  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.133   0.002   2.527  -0.096  -0.279  -0.579   0.102   0.298   0.016  -0.003  -0.007   0.059   0.051   0.061  -0.031
  0.000   0.001  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.050  -0.003   0.003   0.001  -0.038   0.037  -0.037  -0.040
  0.000   0.019  -0.001  -0.279   0.047   2.180   0.298  -0.050  -0.210  -0.007   0.001   0.007  -0.054  -0.028  -0.015   0.008
  0.000   0.142  -0.002  -0.579   0.102   0.298   0.639  -0.108  -0.317  -0.017   0.003   0.008  -0.064  -0.056  -0.066   0.033
 -0.000  -0.001   0.000   0.102  -0.057  -0.050  -0.108   0.084   0.052   0.003  -0.002  -0.001   0.042  -0.040   0.040   0.044
 -0.000  -0.020   0.001   0.298  -0.050  -0.210  -0.317   0.052   0.248   0.008  -0.001  -0.006   0.059   0.031   0.016  -0.009
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.059  -0.038  -0.054  -0.064   0.042   0.059   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.051   0.037  -0.028  -0.056  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.133  -0.000   0.061  -0.037  -0.015  -0.066   0.040   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.978   0.003
 -0.000  -0.045   0.000  -0.031  -0.040   0.008   0.033   0.044  -0.009  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.027  -0.061  -0.042   0.029   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.014  -0.000  -0.037   0.007   0.024   0.040  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.027  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.000  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.002  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.000   0.000  -0.000  -0.006   0.004   0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.020  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.703  -0.001  -0.382   0.057   0.186   0.417  -0.063  -0.203  -0.012   0.002   0.006  -0.196  -0.072  -0.122   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.001  -0.382   0.001   0.188  -0.028  -0.086  -0.212   0.033   0.099   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.057  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.186  -0.000  -0.086   0.013   0.050   0.099  -0.015  -0.055  -0.002   0.000   0.002  -0.084  -0.011  -0.033   0.013
  0.000   0.417  -0.001  -0.212   0.033   0.099   0.239  -0.038  -0.114  -0.007   0.001   0.003  -0.098  -0.036  -0.079   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.015  -0.038   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.031
 -0.000  -0.203   0.001   0.099  -0.015  -0.055  -0.114   0.018   0.060   0.003  -0.001  -0.002   0.091   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.196   0.001   0.090  -0.012  -0.084  -0.098   0.013   0.091   0.003  -0.000  -0.003   0.042   0.017   0.030  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.011  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.122   0.001   0.072   0.002  -0.033  -0.079  -0.002   0.036   0.003   0.000  -0.001   0.030   0.011   0.014  -0.006
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.031  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.006  -0.002
 -0.000  -0.117   0.001   0.093  -0.007   0.011  -0.101   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.002   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000   0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0047
    FORNL :  cpu time      0.2831: real time      0.2840
    STRESS:  cpu time      3.2708: real time      3.2792
    FORCOR:  cpu time      0.4451: real time      0.4462
    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   965.55227   965.55227   965.55227
  Ewald   -1106.51212  -202.57861 -2608.91883  1055.83913   160.68955   468.27131
  Hartree 22049.42163 22804.27963 20692.13486  1021.03952   132.70660   420.68061
  E(xc)   -4580.77274 -4580.88107 -4580.01379     0.27472    -0.17474     0.29682
  Local  -36302.38835-37956.34178-33446.13854 -2084.58380  -289.45445  -886.67255
  n-local   426.75370   429.50740   415.99646    -1.52179     9.56005     1.67243
  augment  3760.49099  3759.24076  3762.10101     2.15467    -0.30593     0.47215
  Kinetic 14786.91932 14780.11236 14798.38317     6.57683   -12.86795    -4.56883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53530    -1.10903    -0.90338    -0.22072     0.15313     0.15193
  in kB      -0.36177    -0.74951    -0.61053    -0.14917     0.10349     0.10268
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.70
      direct lattice vectors                 reciprocal lattice vectors
    13.755442197  0.082865459  0.009168828     0.072446780  0.041817872 -0.000299841
    -6.810692880 11.799484238  0.055190265    -0.000508484  0.084458134 -0.000462856
     0.014149289  0.079856894 14.556079900    -0.000043706 -0.000346569  0.068701759

  length of vectors
    13.755694849 13.624111412 14.556305829     0.083650225  0.084460933  0.068702647


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.837E+03 0.438E+03   -.123E+04 0.843E+03 -.438E+03   0.292E+01 -.700E+01 -.283E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.168E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.568E+01 -.799E+01 -.255E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.146E+02 -.211E+03 0.279E+03   0.126E+02 0.206E+03 -.281E+03   0.201E+01 0.502E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.780E+01 -.163E+01
   0.102E+03 0.171E+03 0.405E+03   -.103E+03 -.177E+03 -.405E+03   0.141E+01 0.577E+01 0.173E-01
   -.302E+03 0.878E+02 -.260E+03   0.305E+03 -.822E+02 0.257E+03   -.280E+01 -.571E+01 0.251E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.304E+01 -.775E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.548E+00 0.148E+01 -.855E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.411E+00 0.261E+00 -.986E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.164E+03   0.379E+01 0.332E+01 0.371E+01
   -.283E+03 0.384E+02 -.127E+03   0.283E+03 -.385E+02 0.127E+03   0.196E+00 0.664E-01 0.768E+00
   0.758E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.242E+01
   0.186E+03 0.110E+03 -.835E+02   -.185E+03 -.108E+03 0.827E+02   -.687E+00 -.157E+01 0.822E+00
   -.197E+02 0.288E+03 0.113E+03   0.139E+02 -.286E+03 -.116E+03   0.579E+01 -.224E+01 0.296E+01
   -.246E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.909E+02   -.362E+01 0.321E+01 -.798E+01
   -.215E+03 -.145E+03 0.278E+03   0.217E+03 0.144E+03 -.271E+03   -.253E+01 0.844E+00 -.755E+01
   -.886E+01 0.358E+03 0.268E+03   0.754E+01 -.351E+03 -.268E+03   0.127E+01 -.667E+01 0.278E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.195E+01 0.836E+01 -.142E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.275E+01 -.857E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.199E+03   -.587E+01 0.199E+01 -.326E+01
   0.110E+03 0.353E+03 -.373E+03   -.112E+03 -.348E+03 0.369E+03   0.175E+01 -.487E+01 0.332E+01
   -.545E+01 -.900E+02 -.627E+02   0.535E+01 0.906E+02 0.630E+02   0.114E+00 -.633E+00 -.266E+00
   -.152E+02 -.128E+03 -.123E+03   0.154E+02 0.126E+03 0.127E+03   -.259E+00 0.148E+01 -.458E+01
   0.148E+03 0.372E+02 -.106E+03   -.152E+03 -.377E+02 0.104E+03   0.350E+01 0.462E+00 0.285E+01
   0.133E+03 0.380E+02 -.825E+02   -.135E+03 -.368E+02 0.784E+02   0.197E+01 -.134E+01 0.417E+01
   0.815E+02 -.281E+02 -.397E+02   -.799E+02 0.300E+02 0.367E+02   -.154E+01 -.203E+01 0.315E+01
   -.815E+02 -.149E+03 -.149E+03   0.827E+02 0.149E+03 0.153E+03   -.131E+01 0.819E-01 -.501E+01
   -.973E+02 0.772E+02 -.668E+02   0.965E+02 -.769E+02 0.664E+02   0.798E+00 -.262E+00 0.399E+00
   0.266E+02 0.157E+03 0.258E+02   -.280E+02 -.156E+03 -.299E+02   0.153E+01 -.105E+01 0.432E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.418E+02   -.246E+01 0.188E+01 -.400E+01
   0.129E+02 0.121E+03 0.127E+03   -.128E+02 -.120E+03 -.131E+03   0.249E-01 -.144E+01 0.473E+01
   0.197E+02 0.103E+03 0.875E+02   -.199E+02 -.103E+03 -.877E+02   0.134E+00 0.548E+00 0.210E+00
   -.155E+03 -.405E+02 0.111E+03   0.158E+03 0.409E+02 -.109E+03   -.336E+01 -.414E+00 -.275E+01
   0.946E+02 -.715E+02 0.870E+02   -.941E+02 0.712E+02 -.866E+02   -.447E+00 0.390E+00 -.292E+00
   -.106E+03 0.119E+02 0.698E+02   0.104E+03 -.138E+02 -.672E+02   0.177E+01 0.201E+01 -.266E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.443E+02 0.227E+03   -.276E+01 0.250E+02 -.153E+02
   -.131E+03 0.452E+01 -.293E+03   0.132E+03 -.332E+02 0.309E+03   -.705E+00 0.288E+02 -.161E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.246E+02 0.202E+03   0.244E+03 0.260E+02 -.208E+03   -.214E+02 -.134E+01 0.687E+01
   0.160E+03 -.226E+02 0.119E+03   -.164E+03 0.506E+02 -.132E+03   0.359E+01 -.281E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.136E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.280E+00
   0.293E+02 -.214E+03 -.250E+03   -.852E+01 0.232E+03 0.270E+03   -.209E+02 -.175E+02 -.201E+02
   0.167E+03 -.172E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.722E+01 0.310E+03   -.130E+03 0.357E+02 -.328E+03   0.292E+00 -.286E+02 0.172E+02
   -.236E+03 0.447E+02 -.358E+03   0.241E+03 -.716E+02 0.375E+03   -.497E+01 0.270E+02 -.175E+02
   -.251E+03 0.712E+02 0.143E+03   0.271E+03 -.692E+02 -.139E+03   -.205E+02 -.200E+01 -.323E+01
   0.207E+03 -.260E+02 -.180E+03   -.227E+03 0.235E+02 0.181E+03   0.192E+02 0.254E+01 -.157E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.207E+02
   0.245E+03 0.217E+02 -.259E+03   -.266E+03 -.228E+02 0.266E+03   0.214E+02 0.116E+01 -.756E+01
   -.426E+02 0.204E+03 0.270E+03   0.217E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.870E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.116E+00
   -.226E+03 0.128E+03 0.356E+03   0.219E+03 -.140E+03 -.382E+03   0.783E+01 0.124E+02 0.261E+02
   -.169E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.718E+01
   -.172E+03 -.312E+03 0.466E+02   0.164E+03 0.345E+03 -.412E+02   0.764E+01 -.331E+02 -.547E+01
   0.408E+03 -.583E+02 -.151E+02   -.435E+03 0.445E+02 0.289E+02   0.278E+02 0.138E+02 -.138E+02
   -.199E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.441E+02   0.171E+03 0.403E+03 -.452E+02   0.142E+02 -.314E+02 0.116E+01
   0.387E+03 -.199E+03 -.139E+02   -.415E+03 0.198E+03 0.296E+02   0.274E+02 0.771E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.910E+01 0.100E+02 -.112E+02
   0.302E+03 -.288E+03 0.557E+02   -.331E+03 0.289E+03 -.405E+02   0.292E+02 -.687E+00 -.153E+02
   -.551E+02 0.273E+03 0.534E+02   0.750E+02 -.275E+03 -.390E+02   -.199E+02 0.173E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.385E+02   0.426E+03 -.206E+03 0.272E+02   -.308E+02 -.258E+01 0.114E+02
   0.183E+03 -.848E+02 0.223E+03   -.192E+03 0.904E+02 -.233E+03   0.977E+01 -.567E+01 0.977E+01
   0.610E+02 -.289E+03 -.216E+02   -.816E+02 0.295E+03 0.573E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.569E+02 0.277E+02   0.423E+03 -.426E+02 -.411E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.983E+01   0.409E+03 -.196E+03 -.706E+01   -.268E+02 0.398E+00 0.169E+02
   0.134E+03 0.385E+03 -.195E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.313E+02 0.780E+00
   0.191E+03 0.291E+03 -.827E+02   -.184E+03 -.322E+03 0.758E+02   -.681E+01 0.311E+02 0.696E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.384E+02   -.846E+01 0.337E+02 0.378E+01
   0.884E+02 -.104E+03 -.301E+03   -.672E+02 0.110E+03 0.325E+03   -.212E+02 -.609E+01 -.244E+02
   0.471E+02 -.238E+03 -.344E+03   -.237E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.858E+02 0.338E+03   0.115E+02 -.208E+02 -.180E+02
   -.924E+01 0.281E+03 0.266E+03   -.148E+02 -.294E+03 -.290E+03   0.241E+02 0.138E+02 0.243E+02
   -.117E+03 -.153E+03 0.208E+03   0.132E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.162E+02 -.206E+02 -.111E+02
   -.656E+02 0.136E+03 0.331E+03   0.433E+02 -.142E+03 -.354E+03   0.223E+02 0.597E+01 0.231E+02
   0.122E+03 0.981E+02 -.182E+03   -.142E+03 -.835E+02 0.192E+03   0.205E+02 -.146E+02 -.991E+01
   -.139E+03 -.117E+03 0.220E+03   0.158E+03 0.103E+03 -.230E+03   -.200E+02 0.148E+02 0.107E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.893E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.184E+02 -.272E+03 -.361E+03   0.558E+01 0.287E+03 0.385E+03   -.240E+02 -.153E+02 -.237E+02
   -.491E+02 0.236E+03 0.369E+03   0.262E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.220E+02
   0.242E+03 -.998E+02 0.378E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.238E+01 0.224E+02
   -.198E+03 0.716E+02 -.378E+03   0.208E+03 -.697E+02 0.398E+03   -.995E+01 -.190E+01 -.195E+02
   0.506E+02 -.266E+02 0.551E+03   -.589E+02 0.257E+02 -.576E+03   0.838E+01 0.829E+00 0.248E+02
   0.178E+03 -.138E+02 0.305E+03   -.172E+03 0.332E+02 -.328E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.322E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.189E+01 0.210E+02 -.242E+02
   -.230E+03 0.954E+02 -.419E+03   0.243E+03 -.935E+02 0.442E+03   -.126E+02 -.189E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.467E+02   0.333E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.309E+03 0.214E+03   0.607E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.856E+02   -.146E+03 -.297E+03 0.596E+02   -.343E-02 0.167E+02 0.260E+02
   -.502E+03 0.411E+02 0.389E+02   0.525E+03 -.466E+02 -.462E+02   -.229E+02 0.551E+01 0.728E+01
   0.165E+03 0.365E+03 -.241E+01   -.169E+03 -.392E+03 -.217E+02   0.377E+01 0.265E+02 0.242E+02
   0.839E+02 0.278E+03 0.118E+02   -.842E+02 -.303E+03 -.339E+02   0.391E+00 0.252E+02 0.222E+02
   -.373E+03 0.756E+02 -.730E+02   0.398E+03 -.838E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.399E+03 0.673E+02 0.100E+03   0.417E+03 -.724E+02 -.107E+03   -.172E+02 0.504E+01 0.709E+01
   -.464E+02 -.276E+03 -.210E+03   0.471E+02 0.285E+03 0.202E+03   -.705E+00 -.849E+01 0.789E+01
   0.431E+03 -.579E+02 -.118E+03   -.449E+03 0.627E+02 0.125E+03   0.182E+02 -.478E+01 -.711E+01
   -.869E+02 0.317E+03 0.149E+03   0.869E+02 -.334E+03 -.140E+03   -.270E-01 0.172E+02 -.816E+01
   0.310E+03 0.179E+03 -.117E+03   -.326E+03 -.175E+03 0.125E+03   0.164E+02 -.438E+01 -.752E+01
   0.377E+03 -.802E+02 0.106E+03   -.403E+03 0.885E+02 -.876E+02   0.256E+02 -.832E+01 -.182E+02
   -.135E+03 0.231E+03 0.974E+02   0.140E+03 -.243E+03 -.770E+02   -.504E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.199E+03   -.453E+01 0.140E+02 -.769E+01
   -.174E+03 -.351E+03 -.137E+02   0.179E+03 0.377E+03 0.372E+02   -.509E+01 -.259E+02 -.236E+02
   -.997E+02 -.272E+03 0.552E+02   0.100E+03 0.296E+03 -.327E+02   -.688E+00 -.238E+02 -.226E+02
   -.149E+03 -.277E+03 0.657E+02   0.149E+03 0.293E+03 -.397E+02   0.232E+00 -.157E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.388E+01 0.354E+01   0.568E-12 0.398E-12 0.133E-11   -.114E+02 0.390E+01 -.345E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23138      6.27794      4.45251        -0.080706     -0.165729      0.229169
      1.53762      5.25774     11.29326        -0.001058      0.031438     -0.020541
      8.42862      1.31489      6.40016         0.017186      0.032776     -0.036482
     -1.48034     10.66171      8.21531        -0.040145     -0.012775      0.013858
      5.44117      6.71068      3.31368         0.021010     -0.018532     -0.026356
     -3.00203      8.00977      8.10559         0.012424      0.027775      0.009052
      3.85327      4.13369      3.32978         0.040605      0.027218      0.007593
      3.19075      7.87872     11.26188        -0.006555     -0.031614     -0.010227
      9.95391      3.95303      6.53042        -0.027962     -0.027399      0.018270
     -3.66162     11.86010     13.07687        -0.014321      0.000922      0.017253
     -1.52375      2.75833     12.98928         0.008350     -0.012735     -0.001927
      5.38430      9.18326     13.16925         0.025332      0.021877      0.034952
     -5.23314      9.16589      1.63907        -0.030821     -0.008644      0.000288
      1.57490      2.76013      1.50391        -0.031581     -0.040522      0.010752
     10.62397      0.11294      1.54018        -0.001379     -0.023420     -0.024158
     -1.51000      5.27595      8.15380        -0.026733     -0.003217     -0.016870
      3.16766      7.85222      8.20532         0.016134     -0.001765     -0.051561
     10.00732      3.93237      3.36884         0.006111      0.044043     -0.051271
      5.34629      1.37707      3.37740        -0.038460      0.043394      0.023851
      1.65929     10.63815     11.22043         0.011902     -0.010820      0.026271
     -3.04158      8.03930     11.25513         0.015136      0.007530      0.020725
      8.47194      6.68817      6.46855         0.004178     -0.013005      0.010206
      3.81292      4.13668      6.42812         0.006868      0.058719     -0.074354
     -1.48893      2.69325      1.63104         0.004179     -0.012331     -0.005105
     -1.42675     10.73003     11.34583        -0.034064     -0.026571      0.007775
     -1.47814      5.30515     11.35506        -0.030615     -0.026133      0.107281
      5.37960      1.32307      6.44554        -0.006188     -0.080025     -0.094964
      5.46113      9.20069      1.71189         0.083428     -0.018130      0.002707
      5.43318      6.75803      6.48093        -0.045882     -0.066026     -0.028292
     -3.68686     11.81283      1.58283         0.005861      0.019912      0.004000
      1.53199      5.17216      8.16777         0.051911     -0.002454      0.007464
      1.58032     10.63920      8.13951         0.017469     -0.042811      0.009562
      8.39892      1.25667      3.25551         0.114914     -0.005147     -0.002296
      8.46650      9.29138     13.00367         0.000068      0.011989      0.028607
      8.45420      6.66838      3.26029        -0.007101      0.040118     -0.069426
     10.65153      0.17321     13.04446         0.008413      0.036598      0.038979
      1.53956      2.80026     12.94634        -0.007271      0.029018      0.043568
     11.77677      1.35041      1.94169         0.013702      0.034480      0.009914
     -1.89294      9.32882     11.67276        -0.000558      0.016740     -0.006316
      0.01457      5.49752     11.82974         0.015819     -0.007133     -0.014927
     -1.80912      6.94869      7.94793         0.015569     -0.006808      0.010018
      1.97177      6.60370      7.91000        -0.012215     -0.016674      0.019300
      6.86402      1.59361      6.83045         0.038329      0.007720      0.005982
      4.90083     10.87533     13.13512         0.008515     -0.017738      0.012078
      6.87124      9.58965      2.14064        -0.011695     -0.027506     -0.002111
     -4.80969     10.62951     12.65316         0.005306     -0.004571     -0.010061
      8.87143      2.65049      2.91143        -0.006925     -0.004179     -0.003859
      5.01794      5.33438      6.84730        -0.000819      0.015111     -0.028034
      5.02546      3.04494      3.46224        -0.000247     -0.037907      0.043183
      2.01781      8.98437     11.26491        -0.017688      0.027866     -0.026660
      0.08181     10.38965      7.79443        -0.006876      0.012130     -0.001633
      8.76367      5.01532      6.70383        -0.005984      0.021434     -0.017430
      0.13078      2.45390     12.48509        -0.039440      0.009311     -0.003538
      2.00686      1.05363      1.50180        -0.022027      0.022282     -0.019822
      6.96493      6.47437      2.77871         0.082570      0.031313     -0.010989
     11.39711      3.80339      2.33846        -0.008029      0.001946      0.007497
     -2.29318     11.78646     12.00194         0.000507     -0.001544      0.002372
     -2.08380      4.17851     12.17694         0.036327      0.033276     -0.023587
     11.19276      4.21576      7.48616         0.006378      0.022122      0.013153
      4.42433      7.77282      6.98434        -0.036972     -0.002182      0.019426
      4.86719      0.27263      7.45776         0.005454     -0.012319      0.025027
      4.32600      8.17161     12.33478         0.007833      0.009675      0.012772
      4.92184      8.12216      2.69719        -0.027019      0.046283     -0.013056
      4.26289      0.43806      2.43475        -0.014160      0.012414     -0.010037
     -4.22495      7.74518      7.13058        -0.015762     -0.015216     -0.014863
      2.10794      3.90932     12.01560         0.004657     -0.001147     -0.002341
      2.68916      3.70777      2.34569         0.019779     -0.002806     -0.014363
      2.70111     11.64500     12.15379        -0.009592     -0.018153     -0.011857
      9.04951      7.81104      2.45483        -0.010686     -0.030858      0.017855
      2.07544     11.68851      7.11525        -0.022940      0.017036     -0.009251
      2.52319      4.16699      7.59661         0.002708      0.034450     -0.028717
     -4.42439      8.17298     12.29844         0.008847      0.004963     -0.001138
      9.27670      0.18681      2.63974        -0.023548      0.019782      0.010237
     -0.05356      2.83869      2.11338         0.008247     -0.004854     -0.005523
      0.01511     10.94972     11.73481         0.034861     -0.004134     -0.000858
     -2.19583      6.58516     11.69342         0.001710      0.006593     -0.013437
      0.14817      4.91176      7.64328        -0.006687      0.000912     -0.007455
      2.34597      9.38020      7.89432        -0.000587      0.005811      0.010257
      4.58400      2.57452      6.65388        -0.037068      0.023956     -0.025335
      7.02158      9.13735     12.56404        -0.013207      0.002303     -0.001078
      4.52237     10.36778      1.86316        -0.032660      0.043150     -0.003927
      2.45935      1.62004     12.76118         0.039598     -0.042166      0.004917
      9.18339      5.39676      2.91317         0.005617     -0.021373      0.013703
      6.81608      7.06222      6.98488         0.036635      0.014405     -0.006756
      6.96609      1.03815      2.83016        -0.057460      0.012151     -0.021197
     -2.38145      9.50112      7.68594         0.001833      0.000638      0.006005
      2.47298      6.45552     11.68975         0.003884      0.010018     -0.020053
      4.54265      5.52268      2.78090        -0.024096     -0.067660     -0.017763
     11.28587      1.46939     12.55253         0.004304     -0.004755      0.004257
     -4.23896     10.49638      2.11552         0.004018      0.000206      0.010482
      9.33463      2.46115      6.95526        -0.006674      0.018983     -0.002832
     -1.56863      2.94827      0.12819         0.004560     -0.016620      0.019238
     -1.55002     10.97498      9.80017         0.003106     -0.011161     -0.008621
     -1.46459      4.95106      9.89784         0.007526     -0.010910     -0.049422
      3.78658      7.71532      9.77850         0.009253     -0.004166     -0.021065
      5.30042      0.75328      5.05030         0.022690     -0.005430      0.024916
      5.44266      8.62153      0.31297         0.008795     -0.004606     -0.020621
     -3.13549     11.61339      0.16464         0.000289     -0.020378     -0.019887
     10.40682      3.80481      4.99928         0.000160     -0.015377      0.009707
      5.45548      6.87521      4.91859        -0.003322     -0.009577      0.038088
     -3.47721      8.15379      9.63110         0.009251      0.010314     -0.003477
      1.52571      4.91282      9.71229         0.003792     -0.007683     -0.006164
      3.25629      4.46163      4.81999        -0.019173      0.020205      0.031154
     10.08177      0.37132     14.45810         0.008460      0.011246     -0.003088
      8.58923      9.07029     14.50930        -0.000358      0.024844     -0.016117
      8.48070      1.04743      4.80639        -0.019188      0.024429      0.032293
      1.70174     11.21108      9.53094        -0.010887      0.008719     -0.021734
      1.55301      3.32849     14.36616        -0.010100      0.012585     -0.025725
      8.43225      6.99852      4.72407         0.003125      0.022267      0.024541
 -----------------------------------------------------------------------------------
    total drift:                               -0.334934      0.020551      0.087216


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88360343 eV

  energy  without entropy=    -1008.88360343  energy(sigma->0) =    -1008.88360343
 
 d Force = 0.2549661E-03[ 0.251E-03, 0.259E-03]  d Energy = 0.2115043E-03 0.435E-04
 d Force =-0.3929283E+00[-0.393E+00,-0.393E+00]  d Ewald  =-0.4171345E+00 0.242E-01


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


    POTLOK:  cpu time      2.3415: real time      2.3475


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


 stress matrix after NEB project (eV)
     -0.53530     -0.21812      0.15193
     -0.22072     -1.10903      0.15445
      0.15176      0.15313     -0.90338
  FORCES: max atom, RMS     0.294106    0.051705
  FORCE total and by dimension    0.539817    0.229169
  Stress total and by dimension    1.588180    1.109033


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0023: real time      0.0023
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45393.29 KBytes
  max/ min on nodes  :       1595.95       1004.66

    ORTHCH:  cpu time      0.1878: real time      0.1884
    POTLOK:  cpu time      2.3729: real time      2.3788
    EDDIAG:  cpu time      0.5159: real time      0.5174
     LOOP+:  cpu time     40.2290: real time     40.3579


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      3.1630: real time      3.1717
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1706: real time      3.1794

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.7196629E-04  (-0.2635743E-02)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3391996 magnetization       0.0317756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65545.80350176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23449008
  PAW double counting   =     84531.85082174   -91965.80482219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.83191001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88367252 eV

  energy without entropy =    -1008.88367252  energy(sigma->0) =    -1008.88367252


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




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


    TRIAL :  cpu time      2.7717: real time      2.7793
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7730: real time      2.7806

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4944380E-04  (-0.4944554E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3391996 magnetization       0.0317756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65545.80350176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23449008
  PAW double counting   =     84531.85082174   -91965.80482219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.83195945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88372196 eV

  energy without entropy =    -1008.88372196  energy(sigma->0) =    -1008.88372196


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




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


    TRIAL :  cpu time      2.0347: real time      2.0405
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0358: real time      2.0418

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.3753608E-05  (-0.3754723E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3391996 magnetization       0.0317756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65545.80350176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23449008
  PAW double counting   =     84531.85082174   -91965.80482219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.83196321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88372572 eV

  energy without entropy =    -1008.88372572  energy(sigma->0) =    -1008.88372572


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




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


    TRIAL :  cpu time      1.8604: real time      1.8655
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8615: real time      1.8669

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2554880E-06  (-0.2547148E-06)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3391996 magnetization       0.0317756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65545.80350176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23449008
  PAW double counting   =     84531.85082174   -91965.80482219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.83196346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88372597 eV

  energy without entropy =    -1008.88372597  energy(sigma->0) =    -1008.88372597


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7392: real time      1.7439
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      1.8942: real time      1.8994

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.9518408E-07  (-0.9464113E-07)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3402346 magnetization       0.0317078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65545.80350176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23449008
  PAW double counting   =     84531.85082174   -91965.80482219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.83196356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88372607 eV

  energy without entropy =    -1008.88372607  energy(sigma->0) =    -1008.88372607


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.8018: real time      1.8063
    TRIAL :  cpu time      2.1187: real time      2.1246
    CORREC:  cpu time      3.2910: real time      3.3018
    CHARGE:  cpu time      0.1632: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.8453: real time      7.8683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3300743E-04  (-0.1679874E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3399177 magnetization       0.0317133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65546.13620951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25659257
  PAW double counting   =     84530.80719707   -91964.80636734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.47615548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88369306 eV

  energy without entropy =    -1008.88369306  energy(sigma->0) =    -1008.88369306


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5412: real time      0.5426
    SETDIJ:  cpu time      1.8926: real time      1.8973
    TRIAL :  cpu time      2.0645: real time      2.0704
    CORREC:  cpu time      3.3858: real time      3.3947
    EDDIAG:  cpu time      0.5482: real time      0.5497
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      8.5927: real time      8.6159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2553119E-05  (-0.5142242E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3400603 magnetization       0.0317904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.53715619
  Ewald energy   TEWEN  =     -3917.34274817
  -Hartree energ DENC   =    -65546.06345092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25339932
  PAW double counting   =     84530.75919983   -91964.72812383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.57596964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88369561 eV

  energy without entropy =    -1008.88369561  energy(sigma->0) =    -1008.88369561


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


  average scaling for gradient   0.8633


 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 -85.9627       2 -53.8178       3 -54.2246       4 -54.2089       5 -53.8846
       6 -51.6874       7 -52.4089       8 -51.9465       9 -51.7122      10-106.0024
      11-105.8634      12-105.4328      13-105.8600      14-105.5275      15-105.9847
      16-104.7656      17-105.6468      18-105.3339      19-105.8072      20-105.6844
      21-105.3460      22-104.7594      23-106.0078      24 -84.8854      25 -85.5008
      26 -85.2006      27 -86.1325      28 -85.4007      29 -85.2318      30 -85.0528
      31 -85.2451      32 -86.0451      33 -85.5241      34 -84.8727      35 -85.1694
      36 -85.0195      37 -85.4074      38-125.2728      39-125.4925      40-126.2255
      41-123.5152      42-125.3934      43-126.8800      44-125.2505      45-125.5322
      46-125.2755      47-125.5126      48-125.4095      49-124.2939      50-123.9556
      51-126.8264      52-123.5329      53-125.5455      54-125.2714      55-126.1697
      56-125.0314      57-125.5680      58-125.3473      59-123.4640      60-125.3047
      61-126.7886      62-123.8191      63-126.2593      64-125.4237      65-123.4367
      66-126.2317      67-124.1562      68-125.3345      69-125.3152      70-126.7524
      71-125.4229      72-125.0322      73-125.5697      74-125.0781      75-125.5219
      76-125.3294      77-125.0565      78-125.8976      79-126.0887      80-125.0347
      81-125.6319      82-125.6412      83-125.3012      84-125.0348      85-125.5879
      86-125.0828      87-125.0245      88-125.2242      89-125.2624      90-125.2878
      91-125.0985      92-125.2762      93-126.6042      94-125.1696      95-123.8106
      96-125.9432      97-125.4185      98-125.3438      99-123.6996     100-126.3145
     101-123.6642     102-126.2792     103-124.7978     104-125.3052     105-125.2681
     106-126.6334     107-125.9072     108-125.4402     109-125.1487
 
 
 
 E-fermi :   1.7285     XC(G=0):  -6.5201     alpha+bet : -5.9319

 Fermi energy:         1.7285477539

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1728      1.00000
      2    -140.1557      1.00000
      3    -139.8333      1.00000
      4    -139.7641      1.00000
      5    -138.3443      1.00000
      6    -137.8847      1.00000
      7    -137.6464      1.00000
      8    -137.6208      1.00000
      9    -113.3237      1.00000
     10    -106.8324      1.00000
     11    -106.8260      1.00000
     12    -106.8086      1.00000
     13    -106.6872      1.00000
     14    -106.6831      1.00000
     15    -106.6304      1.00000
     16    -106.5058      1.00000
     17    -106.4694      1.00000
     18    -106.3508      1.00000
     19    -106.2559      1.00000
     20    -106.1696      1.00000
     21    -106.1566      1.00000
     22    -105.5893      1.00000
     23    -105.5833      1.00000
     24     -94.4228      1.00000
     25     -94.4059      1.00000
     26     -94.4056      1.00000
     27     -94.3905      1.00000
     28     -94.3415      1.00000
     29     -94.3247      1.00000
     30     -94.0752      1.00000
     31     -94.0633      1.00000
     32     -94.0161      1.00000
     33     -94.0054      1.00000
     34     -93.9955      1.00000
     35     -93.9442      1.00000
     36     -92.5838      1.00000
     37     -92.5593      1.00000
     38     -92.5390      1.00000
     39     -92.1308      1.00000
     40     -92.0909      1.00000
     41     -92.0748      1.00000
     42     -91.9047      1.00000
     43     -91.8794      1.00000
     44     -91.8440      1.00000
     45     -91.8342      1.00000
     46     -91.8186      1.00000
     47     -91.8092      1.00000
     48     -69.2742      1.00000
     49     -69.2305      1.00000
     50     -69.1991      1.00000
     51     -66.5829      1.00000
     52     -66.5657      1.00000
     53     -66.5624      1.00000
     54     -66.5537      1.00000
     55     -66.5470      1.00000
     56     -66.5463      1.00000
     57     -66.5384      1.00000
     58     -66.5368      1.00000
     59     -66.5292      1.00000
     60     -66.4293      1.00000
     61     -66.4252      1.00000
     62     -66.4195      1.00000
     63     -66.4146      1.00000
     64     -66.3993      1.00000
     65     -66.3971      1.00000
     66     -66.3844      1.00000
     67     -66.3621      1.00000
     68     -66.3307      1.00000
     69     -66.2629      1.00000
     70     -66.2381      1.00000
     71     -66.2245      1.00000
     72     -66.2095      1.00000
     73     -66.2048      1.00000
     74     -66.1618      1.00000
     75     -66.1039      1.00000
     76     -66.0880      1.00000
     77     -66.0470      1.00000
     78     -66.0113      1.00000
     79     -65.9953      1.00000
     80     -65.9489      1.00000
     81     -65.9252      1.00000
     82     -65.9122      1.00000
     83     -65.9025      1.00000
     84     -65.8911      1.00000
     85     -65.8665      1.00000
     86     -65.8531      1.00000
     87     -65.3595      1.00000
     88     -65.3527      1.00000
     89     -65.3212      1.00000
     90     -65.3151      1.00000
     91     -65.2710      1.00000
     92     -65.2662      1.00000
     93     -25.6688      1.00000
     94     -25.3538      1.00000
     95     -24.9445      1.00000
     96     -24.9347      1.00000
     97     -24.9166      1.00000
     98     -24.8640      1.00000
     99     -24.6467      1.00000
    100     -24.6164      1.00000
    101     -24.5164      1.00000
    102     -24.4756      1.00000
    103     -24.3399      1.00000
    104     -24.2872      1.00000
    105     -24.1641      1.00000
    106     -24.1453      1.00000
    107     -23.9075      1.00000
    108     -23.3423      1.00000
    109     -23.3034      1.00000
    110     -23.1355      1.00000
    111     -23.1139      1.00000
    112     -22.9539      1.00000
    113     -22.8724      1.00000
    114     -22.8342      1.00000
    115     -22.7020      1.00000
    116     -22.6170      1.00000
    117     -22.5611      1.00000
    118     -22.5427      1.00000
    119     -22.4719      1.00000
    120     -22.4365      1.00000
    121     -22.3589      1.00000
    122     -22.3130      1.00000
    123     -22.2518      1.00000
    124     -22.2368      1.00000
    125     -22.2160      1.00000
    126     -22.2139      1.00000
    127     -22.1901      1.00000
    128     -22.1426      1.00000
    129     -22.1215      1.00000
    130     -22.0537      1.00000
    131     -22.0148      1.00000
    132     -21.9808      1.00000
    133     -21.9684      1.00000
    134     -21.9627      1.00000
    135     -21.9533      1.00000
    136     -21.9362      1.00000
    137     -21.9325      1.00000
    138     -21.9056      1.00000
    139     -21.8897      1.00000
    140     -21.8793      1.00000
    141     -21.8620      1.00000
    142     -21.8431      1.00000
    143     -21.8273      1.00000
    144     -21.7940      1.00000
    145     -21.7859      1.00000
    146     -21.7546      1.00000
    147     -21.7243      1.00000
    148     -21.7152      1.00000
    149     -21.6986      1.00000
    150     -21.6699      1.00000
    151     -21.6489      1.00000
    152     -21.6274      1.00000
    153     -21.2382      1.00000
    154     -20.7317      1.00000
    155     -20.6411      1.00000
    156     -20.5513      1.00000
    157     -20.4452      1.00000
    158     -20.3665      1.00000
    159     -20.0287      1.00000
    160     -19.9935      1.00000
    161     -19.8128      1.00000
    162     -19.7494      1.00000
    163     -19.7114      1.00000
    164     -19.5443      1.00000
    165     -14.0890      1.00000
    166     -13.2850      1.00000
    167     -13.2503      1.00000
    168     -13.1695      1.00000
    169     -13.0056      1.00000
    170     -12.5849      1.00000
    171     -12.1814      1.00000
    172     -12.1111      1.00000
    173     -12.0618      1.00000
    174     -12.0392      1.00000
    175     -11.7761      1.00000
    176     -11.7702      1.00000
    177     -11.7484      1.00000
    178     -11.4897      1.00000
    179     -11.3668      1.00000
    180     -10.8090      1.00000
    181     -10.7690      1.00000
    182     -10.7287      1.00000
    183     -10.6671      1.00000
    184     -10.4497      1.00000
    185     -10.2925      1.00000
    186     -10.2384      1.00000
    187     -10.1597      1.00000
    188     -10.1179      1.00000
    189     -10.0157      1.00000
    190      -9.9782      1.00000
    191      -9.9075      1.00000
    192      -9.8611      1.00000
    193      -9.7488      1.00000
    194      -9.7258      1.00000
    195      -9.6848      1.00000
    196      -9.5389      1.00000
    197      -9.4884      1.00000
    198      -9.4795      1.00000
    199      -9.3644      1.00000
    200      -9.3200      1.00000
    201      -9.2706      1.00000
    202      -9.2344      1.00000
    203      -9.1341      1.00000
    204      -9.1193      1.00000
    205      -9.0465      1.00000
    206      -9.0000      1.00000
    207      -8.9532      1.00000
    208      -8.8849      1.00000
    209      -8.8757      1.00000
    210      -8.8395      1.00000
    211      -8.8124      1.00000
    212      -8.7977      1.00000
    213      -8.7591      1.00000
    214      -8.7453      1.00000
    215      -8.6937      1.00000
    216      -8.6169      1.00000
    217      -8.5540      1.00000
    218      -8.4996      1.00000
    219      -8.4697      1.00000
    220      -8.4229      1.00000
    221      -8.4096      1.00000
    222      -8.3657      1.00000
    223      -8.2502      1.00000
    224      -8.2001      1.00000
    225      -7.9451      1.00000
    226      -7.8769      1.00000
    227      -7.6258      1.00000
    228      -7.5990      1.00000
    229      -7.4185      1.00000
    230      -7.3772      1.00000
    231      -7.3424      1.00000
    232      -7.3096      1.00000
    233      -7.1724      1.00000
    234      -7.1220      1.00000
    235      -7.0944      1.00000
    236      -7.0317      1.00000
    237      -6.9732      1.00000
    238      -6.9683      1.00000
    239      -6.8305      1.00000
    240      -6.7992      1.00000
    241      -6.7223      1.00000
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    243      -6.6637      1.00000
    244      -6.6060      1.00000
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    250      -6.4782      1.00000
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    261      -6.2162      1.00000
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    263      -6.1342      1.00000
    264      -6.0867      1.00000
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    280      -5.4822      1.00000
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    287      -5.3379      1.00000
    288      -5.3225      1.00000
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    290      -5.2643      1.00000
    291      -5.2540      1.00000
    292      -5.2325      1.00000
    293      -5.2066      1.00000
    294      -5.1784      1.00000
    295      -5.1529      1.00000
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    300      -5.0877      1.00000
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    302      -5.0366      1.00000
    303      -5.0207      1.00000
    304      -5.0146      1.00000
    305      -5.0005      1.00000
    306      -4.9715      1.00000
    307      -4.9337      1.00000
    308      -4.9266      1.00000
    309      -4.8934      1.00000
    310      -4.8417      1.00000
    311      -4.8280      1.00000
    312      -4.7776      1.00000
    313      -4.7619      1.00000
    314      -4.6920      1.00000
    315      -4.6635      1.00000
    316      -4.6413      1.00000
    317      -4.6050      1.00000
    318      -4.5712      1.00000
    319      -4.5155      1.00000
    320      -4.5015      1.00000
    321      -4.4630      1.00000
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    381       0.0760      1.00000
    382       0.0930      1.00000
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    384       0.1463      1.00000
    385       0.1669      1.00000
    386       1.1311      1.00000
    387       3.3594      0.00000
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    390       4.4780      0.00000
    391       4.5654      0.00000
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    476       8.0991      0.00000
    477       8.1164      0.00000
    478       8.1382      0.00000
    479       8.1664      0.00000
    480       8.2188      0.00000
    481       8.2427      0.00000
    482       8.2577      0.00000
    483       8.2911      0.00000
    484       8.3222      0.00000
    485       8.3644      0.00000
    486       8.3756      0.00000
    487       8.3993      0.00000
    488       8.4506      0.00000
    489       8.4675      0.00000
    490       8.5210      0.00000
    491       8.5576      0.00000
    492       8.6238      0.00000
    493       8.6262      0.00000
    494       8.6736      0.00000
    495       8.6854      0.00000
    496       8.7420      0.00000
    497       8.7603      0.00000
    498       8.7760      0.00000
    499       8.8037      0.00000
    500       8.8456      0.00000
    501       8.8577      0.00000
    502       8.8879      0.00000
    503       8.9346      0.00000
    504       8.9415      0.00000
    505       8.9624      0.00000
    506       8.9873      0.00000
    507       9.0180      0.00000
    508       9.0312      0.00000
    509       9.1005      0.00000
    510       9.1375      0.00000
    511       9.1546      0.00000
    512       9.1967      0.00000
    513       9.2149      0.00000
    514       9.2533      0.00000
    515       9.3157      0.00000
    516       9.3308      0.00000
    517       9.3444      0.00000
    518       9.3654      0.00000
    519       9.3909      0.00000
    520       9.4558      0.00000
 Fermi energy:         1.7285477539

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1728      1.00000
      2    -140.1557      1.00000
      3    -139.8332      1.00000
      4    -139.7641      1.00000
      5    -138.3441      1.00000
      6    -137.8846      1.00000
      7    -137.6464      1.00000
      8    -137.6208      1.00000
      9    -113.2262      1.00000
     10    -106.8319      1.00000
     11    -106.8260      1.00000
     12    -106.8086      1.00000
     13    -106.6872      1.00000
     14    -106.6831      1.00000
     15    -106.6304      1.00000
     16    -106.5058      1.00000
     17    -106.4694      1.00000
     18    -106.3508      1.00000
     19    -106.2559      1.00000
     20    -106.1696      1.00000
     21    -106.1566      1.00000
     22    -105.5893      1.00000
     23    -105.5833      1.00000
     24     -94.4228      1.00000
     25     -94.4059      1.00000
     26     -94.4056      1.00000
     27     -94.3905      1.00000
     28     -94.3414      1.00000
     29     -94.3247      1.00000
     30     -94.0753      1.00000
     31     -94.0634      1.00000
     32     -94.0163      1.00000
     33     -94.0054      1.00000
     34     -93.9954      1.00000
     35     -93.9442      1.00000
     36     -92.5836      1.00000
     37     -92.5596      1.00000
     38     -92.5390      1.00000
     39     -92.1308      1.00000
     40     -92.0909      1.00000
     41     -92.0748      1.00000
     42     -91.9047      1.00000
     43     -91.8794      1.00000
     44     -91.8440      1.00000
     45     -91.8342      1.00000
     46     -91.8185      1.00000
     47     -91.8092      1.00000
     48     -69.1602      1.00000
     49     -69.1204      1.00000
     50     -69.0926      1.00000
     51     -66.5821      1.00000
     52     -66.5657      1.00000
     53     -66.5618      1.00000
     54     -66.5537      1.00000
     55     -66.5470      1.00000
     56     -66.5463      1.00000
     57     -66.5375      1.00000
     58     -66.5368      1.00000
     59     -66.5292      1.00000
     60     -66.4293      1.00000
     61     -66.4252      1.00000
     62     -66.4195      1.00000
     63     -66.4146      1.00000
     64     -66.3993      1.00000
     65     -66.3970      1.00000
     66     -66.3843      1.00000
     67     -66.3621      1.00000
     68     -66.3306      1.00000
     69     -66.2629      1.00000
     70     -66.2381      1.00000
     71     -66.2245      1.00000
     72     -66.2095      1.00000
     73     -66.2048      1.00000
     74     -66.1617      1.00000
     75     -66.1039      1.00000
     76     -66.0879      1.00000
     77     -66.0470      1.00000
     78     -66.0113      1.00000
     79     -65.9953      1.00000
     80     -65.9489      1.00000
     81     -65.9252      1.00000
     82     -65.9122      1.00000
     83     -65.9025      1.00000
     84     -65.8911      1.00000
     85     -65.8665      1.00000
     86     -65.8531      1.00000
     87     -65.3596      1.00000
     88     -65.3526      1.00000
     89     -65.3212      1.00000
     90     -65.3151      1.00000
     91     -65.2710      1.00000
     92     -65.2662      1.00000
     93     -25.6684      1.00000
     94     -25.3535      1.00000
     95     -24.9443      1.00000
     96     -24.9342      1.00000
     97     -24.9153      1.00000
     98     -24.8639      1.00000
     99     -24.6454      1.00000
    100     -24.6147      1.00000
    101     -24.5155      1.00000
    102     -24.4739      1.00000
    103     -24.3398      1.00000
    104     -24.2872      1.00000
    105     -24.1640      1.00000
    106     -24.1453      1.00000
    107     -23.9074      1.00000
    108     -23.3417      1.00000
    109     -23.3033      1.00000
    110     -23.1324      1.00000
    111     -23.1133      1.00000
    112     -22.9531      1.00000
    113     -22.8723      1.00000
    114     -22.8341      1.00000
    115     -22.7010      1.00000
    116     -22.6161      1.00000
    117     -22.5581      1.00000
    118     -22.5417      1.00000
    119     -22.4707      1.00000
    120     -22.4341      1.00000
    121     -22.3586      1.00000
    122     -22.3129      1.00000
    123     -22.2463      1.00000
    124     -22.2346      1.00000
    125     -22.2143      1.00000
    126     -22.2055      1.00000
    127     -22.1900      1.00000
    128     -22.1424      1.00000
    129     -22.1211      1.00000
    130     -22.0493      1.00000
    131     -22.0143      1.00000
    132     -21.9805      1.00000
    133     -21.9680      1.00000
    134     -21.9626      1.00000
    135     -21.9531      1.00000
    136     -21.9361      1.00000
    137     -21.9320      1.00000
    138     -21.9053      1.00000
    139     -21.8895      1.00000
    140     -21.8756      1.00000
    141     -21.8616      1.00000
    142     -21.8428      1.00000
    143     -21.8271      1.00000
    144     -21.7929      1.00000
    145     -21.7858      1.00000
    146     -21.7532      1.00000
    147     -21.7242      1.00000
    148     -21.7151      1.00000
    149     -21.6985      1.00000
    150     -21.6699      1.00000
    151     -21.6488      1.00000
    152     -21.6274      1.00000
    153     -21.1915      1.00000
    154     -20.7316      1.00000
    155     -20.6043      1.00000
    156     -20.5512      1.00000
    157     -20.4452      1.00000
    158     -20.3619      1.00000
    159     -20.0287      1.00000
    160     -19.9933      1.00000
    161     -19.8128      1.00000
    162     -19.7493      1.00000
    163     -19.7114      1.00000
    164     -19.5443      1.00000
    165     -14.0886      1.00000
    166     -13.2828      1.00000
    167     -13.2500      1.00000
    168     -13.1686      1.00000
    169     -13.0050      1.00000
    170     -12.5842      1.00000
    171     -12.1803      1.00000
    172     -12.1104      1.00000
    173     -12.0610      1.00000
    174     -12.0378      1.00000
    175     -11.7759      1.00000
    176     -11.7696      1.00000
    177     -11.7481      1.00000
    178     -11.4895      1.00000
    179     -11.3666      1.00000
    180     -10.8083      1.00000
    181     -10.7684      1.00000
    182     -10.7272      1.00000
    183     -10.6664      1.00000
    184     -10.4482      1.00000
    185     -10.2906      1.00000
    186     -10.2372      1.00000
    187     -10.1586      1.00000
    188     -10.1172      1.00000
    189     -10.0150      1.00000
    190      -9.9774      1.00000
    191      -9.9060      1.00000
    192      -9.8599      1.00000
    193      -9.7482      1.00000
    194      -9.7251      1.00000
    195      -9.6826      1.00000
    196      -9.5383      1.00000
    197      -9.4871      1.00000
    198      -9.4788      1.00000
    199      -9.3632      1.00000
    200      -9.3198      1.00000
    201      -9.2696      1.00000
    202      -9.2334      1.00000
    203      -9.1328      1.00000
    204      -9.1188      1.00000
    205      -9.0456      1.00000
    206      -8.9994      1.00000
    207      -8.9527      1.00000
    208      -8.8844      1.00000
    209      -8.8753      1.00000
    210      -8.8393      1.00000
    211      -8.8122      1.00000
    212      -8.7974      1.00000
    213      -8.7590      1.00000
    214      -8.7429      1.00000
    215      -8.6936      1.00000
    216      -8.6166      1.00000
    217      -8.5536      1.00000
    218      -8.4989      1.00000
    219      -8.4690      1.00000
    220      -8.4220      1.00000
    221      -8.4094      1.00000
    222      -8.3644      1.00000
    223      -8.2496      1.00000
    224      -8.1997      1.00000
    225      -7.9439      1.00000
    226      -7.8605      1.00000
    227      -7.6177      1.00000
    228      -7.5983      1.00000
    229      -7.4177      1.00000
    230      -7.3747      1.00000
    231      -7.3381      1.00000
    232      -7.3060      1.00000
    233      -7.1644      1.00000
    234      -7.1177      1.00000
    235      -7.0889      1.00000
    236      -7.0307      1.00000
    237      -6.9721      1.00000
    238      -6.9651      1.00000
    239      -6.8301      1.00000
    240      -6.7987      1.00000
    241      -6.7120      1.00000
    242      -6.6982      1.00000
    243      -6.6573      1.00000
    244      -6.5999      1.00000
    245      -6.5868      1.00000
    246      -6.5467      1.00000
    247      -6.5434      1.00000
    248      -6.5120      1.00000
    249      -6.5064      1.00000
    250      -6.4777      1.00000
    251      -6.4655      1.00000
    252      -6.4540      1.00000
    253      -6.4113      1.00000
    254      -6.3842      1.00000
    255      -6.3724      1.00000
    256      -6.3506      1.00000
    257      -6.3325      1.00000
    258      -6.3033      1.00000
    259      -6.2814      1.00000
    260      -6.2432      1.00000
    261      -6.2132      1.00000
    262      -6.1504      1.00000
    263      -6.1338      1.00000
    264      -6.0825      1.00000
    265      -6.0658      1.00000
    266      -5.9587      1.00000
    267      -5.9245      1.00000
    268      -5.8640      1.00000
    269      -5.8544      1.00000
    270      -5.8303      1.00000
    271      -5.8190      1.00000
    272      -5.8061      1.00000
    273      -5.7963      1.00000
    274      -5.7753      1.00000
    275      -5.7279      1.00000
    276      -5.6909      1.00000
    277      -5.6798      1.00000
    278      -5.5421      1.00000
    279      -5.4954      1.00000
    280      -5.4782      1.00000
    281      -5.4569      1.00000
    282      -5.4366      1.00000
    283      -5.4120      1.00000
    284      -5.3790      1.00000
    285      -5.3425      1.00000
    286      -5.3380      1.00000
    287      -5.3217      1.00000
    288      -5.3074      1.00000
    289      -5.2979      1.00000
    290      -5.2611      1.00000
    291      -5.2526      1.00000
    292      -5.2291      1.00000
    293      -5.2008      1.00000
    294      -5.1773      1.00000
    295      -5.1435      1.00000
    296      -5.1325      1.00000
    297      -5.1166      1.00000
    298      -5.0973      1.00000
    299      -5.0945      1.00000
    300      -5.0818      1.00000
    301      -5.0709      1.00000
    302      -5.0358      1.00000
    303      -5.0186      1.00000
    304      -5.0132      1.00000
    305      -4.9994      1.00000
    306      -4.9711      1.00000
    307      -4.9327      1.00000
    308      -4.9251      1.00000
    309      -4.8848      1.00000
    310      -4.8406      1.00000
    311      -4.8192      1.00000
    312      -4.7740      1.00000
    313      -4.7523      1.00000
    314      -4.6909      1.00000
    315      -4.6617      1.00000
    316      -4.6405      1.00000
    317      -4.6037      1.00000
    318      -4.5698      1.00000
    319      -4.5145      1.00000
    320      -4.5004      1.00000
    321      -4.4625      1.00000
    322      -4.4311      1.00000
    323      -4.3710      1.00000
    324      -4.3362      1.00000
    325      -4.3305      1.00000
    326      -4.2821      1.00000
    327      -4.2613      1.00000
    328      -4.2587      1.00000
    329      -4.2097      1.00000
    330      -4.1881      1.00000
    331      -4.1671      1.00000
    332      -4.1424      1.00000
    333      -4.1168      1.00000
    334      -4.0796      1.00000
    335      -4.0632      1.00000
    336      -4.0254      1.00000
    337      -4.0144      1.00000
    338      -4.0039      1.00000
    339      -3.9834      1.00000
    340      -3.9697      1.00000
    341      -3.9502      1.00000
    342      -3.9063      1.00000
    343      -3.8971      1.00000
    344      -3.8837      1.00000
    345      -3.8596      1.00000
    346      -3.8412      1.00000
    347      -3.8228      1.00000
    348      -3.8156      1.00000
    349      -3.7871      1.00000
    350      -3.7844      1.00000
    351      -3.7526      1.00000
    352      -3.7151      1.00000
    353      -3.6896      1.00000
    354      -3.6356      1.00000
    355      -3.6056      1.00000
    356      -3.5952      1.00000
    357      -3.5583      1.00000
    358      -3.5213      1.00000
    359      -3.4904      1.00000
    360      -3.4743      1.00000
    361      -3.4333      1.00000
    362      -3.3979      1.00000
    363      -3.3752      1.00000
    364      -3.3686      1.00000
    365      -3.3471      1.00000
    366      -3.3161      1.00000
    367      -3.2888      1.00000
    368      -3.2337      1.00000
    369      -3.2045      1.00000
    370      -3.1537      1.00000
    371      -3.0225      1.00000
    372      -2.9120      1.00000
    373      -2.8570      1.00000
    374      -2.7749      1.00000
    375      -2.6582      1.00000
    376      -2.6053      1.00000
    377      -2.6005      1.00000
    378      -2.5223      1.00000
    379      -2.2017      1.00000
    380      -2.1303      1.00000
    381       0.2594      1.00000
    382       0.2855      1.00000
    383       0.3064      1.00000
    384       0.3418      1.00000
    385       0.5447      1.00000
    386       2.5303      0.00000
    387       3.4442      0.00000
    388       4.0769      0.00000
    389       4.1694      0.00000
    390       4.5614      0.00000
    391       4.6784      0.00000
    392       4.7448      0.00000
    393       4.7884      0.00000
    394       4.9086      0.00000
    395       5.0889      0.00000
    396       5.2152      0.00000
    397       5.2826      0.00000
    398       5.3316      0.00000
    399       5.3685      0.00000
    400       5.3910      0.00000
    401       5.5146      0.00000
    402       5.5212      0.00000
    403       5.6006      0.00000
    404       5.6129      0.00000
    405       5.6760      0.00000
    406       5.7594      0.00000
    407       5.9568      0.00000
    408       6.0583      0.00000
    409       6.1149      0.00000
    410       6.1331      0.00000
    411       6.1703      0.00000
    412       6.2763      0.00000
    413       6.2849      0.00000
    414       6.3569      0.00000
    415       6.3803      0.00000
    416       6.4456      0.00000
    417       6.4739      0.00000
    418       6.5008      0.00000
    419       6.5602      0.00000
    420       6.5768      0.00000
    421       6.5864      0.00000
    422       6.6371      0.00000
    423       6.7026      0.00000
    424       6.7331      0.00000
    425       6.7581      0.00000
    426       6.8041      0.00000
    427       6.8151      0.00000
    428       6.8383      0.00000
    429       6.8666      0.00000
    430       6.8748      0.00000
    431       6.9286      0.00000
    432       6.9376      0.00000
    433       6.9459      0.00000
    434       6.9864      0.00000
    435       7.0103      0.00000
    436       7.0366      0.00000
    437       7.0460      0.00000
    438       7.0951      0.00000
    439       7.1067      0.00000
    440       7.1196      0.00000
    441       7.1475      0.00000
    442       7.1946      0.00000
    443       7.2104      0.00000
    444       7.2410      0.00000
    445       7.2871      0.00000
    446       7.3086      0.00000
    447       7.3276      0.00000
    448       7.3663      0.00000
    449       7.3781      0.00000
    450       7.4184      0.00000
    451       7.4418      0.00000
    452       7.4769      0.00000
    453       7.5014      0.00000
    454       7.5312      0.00000
    455       7.5377      0.00000
    456       7.5782      0.00000
    457       7.6050      0.00000
    458       7.6459      0.00000
    459       7.6877      0.00000
    460       7.7026      0.00000
    461       7.7178      0.00000
    462       7.7420      0.00000
    463       7.7607      0.00000
    464       7.7943      0.00000
    465       7.8281      0.00000
    466       7.8536      0.00000
    467       7.8590      0.00000
    468       7.8823      0.00000
    469       7.9093      0.00000
    470       7.9494      0.00000
    471       7.9545      0.00000
    472       8.0064      0.00000
    473       8.0477      0.00000
    474       8.0566      0.00000
    475       8.0829      0.00000
    476       8.1040      0.00000
    477       8.1231      0.00000
    478       8.1578      0.00000
    479       8.1764      0.00000
    480       8.2309      0.00000
    481       8.2509      0.00000
    482       8.2668      0.00000
    483       8.2997      0.00000
    484       8.3262      0.00000
    485       8.3720      0.00000
    486       8.3842      0.00000
    487       8.4120      0.00000
    488       8.4691      0.00000
    489       8.4868      0.00000
    490       8.5288      0.00000
    491       8.5638      0.00000
    492       8.6296      0.00000
    493       8.6442      0.00000
    494       8.6826      0.00000
    495       8.6883      0.00000
    496       8.7454      0.00000
    497       8.7668      0.00000
    498       8.7834      0.00000
    499       8.8062      0.00000
    500       8.8515      0.00000
    501       8.8657      0.00000
    502       8.8978      0.00000
    503       8.9379      0.00000
    504       8.9456      0.00000
    505       8.9692      0.00000
    506       8.9938      0.00000
    507       9.0327      0.00000
    508       9.0449      0.00000
    509       9.1057      0.00000
    510       9.1493      0.00000
    511       9.1601      0.00000
    512       9.2088      0.00000
    513       9.2254      0.00000
    514       9.2811      0.00000
    515       9.3223      0.00000
    516       9.3353      0.00000
    517       9.3599      0.00000
    518       9.3766      0.00000
    519       9.4015      0.00000
    520       9.4725      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.975  15.927 -16.229   0.016   0.008  -0.023   0.015   0.007
 15.927   3.732  -6.565  -0.009  -0.000   0.007  -0.010  -0.000
-16.229  -6.565  15.478   0.013  -0.001  -0.009   0.004  -0.001
  0.016  -0.009   0.013 -72.782  -0.017  -0.011 -63.463  -0.015
  0.008  -0.000  -0.001  -0.017 -72.828   0.003  -0.015 -63.503
 -0.023   0.007  -0.009  -0.011   0.003 -72.806  -0.010   0.002
  0.015  -0.010   0.004 -63.463  -0.015  -0.010 -55.391  -0.013
  0.007  -0.000  -0.001  -0.015 -63.503   0.002  -0.013 -55.425
 -0.020   0.006  -0.006  -0.010   0.002 -63.484  -0.008   0.002
  0.043   0.015  -0.056   8.854  -0.006  -0.006   5.236  -0.003
  0.001  -0.002   0.007  -0.006   8.839  -0.001  -0.003   5.234
 -0.024  -0.004   0.011  -0.006  -0.001   8.850   0.001  -0.002
 -0.015   0.001  -0.038  -0.020  -0.002   0.020  -0.015  -0.002
 -0.020   0.002  -0.015   0.008   0.022  -0.002   0.009   0.019
 -0.023   0.002  -0.024  -0.011   0.006   0.011  -0.007   0.005
  0.004   0.001   0.005  -0.002  -0.021   0.007  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.020  -0.016  -0.001
 -0.007  -0.010   0.063   0.030  -0.003  -0.026   0.024  -0.002
  0.009  -0.005   0.023   0.001  -0.017  -0.003  -0.000  -0.018
  0.007  -0.007   0.039   0.020  -0.008  -0.014   0.018  -0.006
  0.002   0.001  -0.012  -0.003   0.015  -0.004  -0.002   0.014
 -0.001  -0.006   0.038   0.026  -0.002   0.010   0.025  -0.002
  0.017   0.028  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.001   0.011  -0.007  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.011  -0.002   0.007  -0.009
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.002  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.019   0.015   0.001
  0.005   0.005  -0.001   0.011   0.012   0.003   0.009   0.013
 -0.008  -0.008  -0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.002   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.940  15.896 -16.233  -0.002   0.011  -0.012  -0.003   0.010
 15.896   3.755  -6.494   0.001  -0.003   0.000   0.002  -0.002
-16.233  -6.494  15.887  -0.033   0.007   0.016  -0.020   0.004
 -0.002   0.001  -0.033 -72.731  -0.006   0.012 -63.416  -0.009
  0.011  -0.003   0.007  -0.006 -72.737   0.002  -0.009 -63.435
 -0.012   0.000   0.016   0.012   0.002 -72.727   0.002   0.004
 -0.003   0.002  -0.020 -63.416  -0.009   0.002 -55.344  -0.010
  0.010  -0.002   0.004  -0.009 -63.435   0.004  -0.010 -55.371
 -0.010  -0.001   0.008   0.002   0.004 -63.422  -0.005   0.004
 -0.013  -0.004   0.040   8.771   0.029   0.086   5.157   0.032
  0.011   0.002  -0.006   0.029   8.908  -0.015   0.032   5.310
  0.006   0.006  -0.034   0.086  -0.015   8.876   0.094  -0.017
  0.007  -0.045   0.051  -0.005  -0.005   0.012  -0.005  -0.004
 -0.009  -0.016   0.019   0.015   0.023  -0.005   0.013   0.023
 -0.008  -0.026   0.031  -0.000   0.003   0.005  -0.001   0.002
  0.004   0.008  -0.009  -0.005  -0.020   0.008  -0.004  -0.020
 -0.001  -0.027   0.032  -0.011  -0.003  -0.025  -0.012  -0.003
 -0.073   0.022   0.098   0.001   0.002  -0.007   0.002   0.001
 -0.017   0.007   0.035  -0.010  -0.010   0.002  -0.008  -0.008
 -0.034   0.013   0.060   0.000  -0.006  -0.003   0.000  -0.006
  0.010  -0.004  -0.019   0.002   0.010  -0.007   0.001   0.007
 -0.040   0.014   0.059   0.004   0.001   0.013   0.003   0.001
  0.132   0.056  -0.025   0.022  -0.000  -0.025   0.022   0.000
  0.042   0.021  -0.011   0.009  -0.024  -0.000   0.008  -0.026
  0.074   0.036  -0.017   0.017   0.010  -0.010   0.016   0.010
 -0.022  -0.011   0.006  -0.000   0.013   0.008   0.000   0.015
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.030   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.044  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.008   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.006
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.003
  0.003   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.082   0.014   0.050  -0.089   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.112  -0.001  -0.133   0.001   0.019   0.142  -0.002  -0.020  -0.005   0.000   0.001   0.206   0.084   0.133  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.133   0.002   2.527  -0.096  -0.279  -0.580   0.102   0.298   0.016  -0.003  -0.007   0.059   0.051   0.061  -0.030
  0.000   0.001  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.050  -0.003   0.003   0.001  -0.038   0.037  -0.037  -0.040
  0.000   0.019  -0.001  -0.279   0.047   2.181   0.298  -0.050  -0.211  -0.007   0.001   0.007  -0.055  -0.028  -0.015   0.009
  0.000   0.142  -0.002  -0.580   0.102   0.298   0.640  -0.109  -0.318  -0.017   0.003   0.008  -0.064  -0.056  -0.066   0.033
 -0.000  -0.002   0.000   0.102  -0.057  -0.050  -0.109   0.084   0.052   0.003  -0.002  -0.001   0.041  -0.040   0.040   0.044
 -0.000  -0.020   0.001   0.298  -0.050  -0.211  -0.318   0.052   0.248   0.008  -0.001  -0.006   0.059   0.031   0.016  -0.009
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.059  -0.038  -0.055  -0.064   0.041   0.059   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.051   0.037  -0.028  -0.056  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.133  -0.000   0.061  -0.037  -0.015  -0.066   0.040   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.977   0.003
 -0.000  -0.045   0.000  -0.030  -0.040   0.009   0.033   0.044  -0.009  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.027  -0.060  -0.042   0.029   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.014  -0.000  -0.037   0.007   0.024   0.040  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.027  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.000  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.005   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.002  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.000   0.000  -0.000  -0.006   0.004   0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.021  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.703  -0.001  -0.382   0.058   0.186   0.417  -0.063  -0.203  -0.012   0.002   0.006  -0.197  -0.072  -0.122   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.382   0.001   0.189  -0.028  -0.086  -0.213   0.033   0.099   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.058  -0.000  -0.028   0.010   0.013   0.033  -0.008  -0.015  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.186  -0.000  -0.086   0.013   0.050   0.099  -0.016  -0.055  -0.002   0.000   0.002  -0.084  -0.012  -0.033   0.013
  0.000   0.417  -0.001  -0.213   0.033   0.099   0.240  -0.039  -0.115  -0.007   0.001   0.003  -0.098  -0.036  -0.079   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.016  -0.039   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.031
 -0.000  -0.203   0.001   0.099  -0.015  -0.055  -0.115   0.018   0.060   0.003  -0.001  -0.002   0.091   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.197   0.001   0.090  -0.012  -0.084  -0.098   0.013   0.091   0.003  -0.000  -0.003   0.042   0.017   0.030  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.012  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.122   0.001   0.072   0.002  -0.033  -0.079  -0.002   0.036   0.003   0.000  -0.001   0.030   0.011   0.014  -0.006
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.031  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.006  -0.002
 -0.000  -0.117   0.001   0.093  -0.007   0.011  -0.102   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.003   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0089
    FORNL :  cpu time      0.2861: real time      0.2869
    STRESS:  cpu time      2.8014: real time      2.8090
    FORCOR:  cpu time      0.4352: real time      0.4364
    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   965.53716   965.53716   965.53716
  Ewald   -1106.08303  -203.21114 -2608.38709  1055.60485   161.21979   468.22376
  Hartree 22049.72451 22803.71141 20692.56412  1020.97977   133.14706   420.56550
  E(xc)   -4580.77112 -4580.87922 -4580.01200     0.27492    -0.17485     0.29673
  Local  -36303.11881-37955.15843-33447.11287 -2084.31332  -290.41830  -886.50317
  n-local   426.69132   429.42986   415.92149    -1.52405     9.56467     1.67309
  augment  3760.52124  3759.26862  3762.12845     2.15675    -0.30444     0.47129
  Kinetic 14786.82627 14780.02173 14798.28939     6.58411   -12.86889    -4.57371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67247    -1.28001    -1.07134    -0.23696     0.16504     0.15350
  in kB      -0.45447    -0.86505    -0.72402    -0.16014     0.11153     0.10374
  external pressure =       -0.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.74
      direct lattice vectors                 reciprocal lattice vectors
    13.755481741  0.082894445  0.009145867     0.072446485  0.041817455 -0.000299607
    -6.810688897 11.799546519  0.055170645    -0.000508658  0.084457586 -0.000462628
     0.014125316  0.079818417 14.556171462    -0.000043591 -0.000346385  0.068701325

  length of vectors
    13.755734552 13.624163281 14.556397155     0.083649761  0.084460385  0.068702212


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.837E+03 0.438E+03   -.123E+04 0.843E+03 -.438E+03   0.293E+01 -.699E+01 -.290E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.168E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.569E+01 -.799E+01 -.255E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.145E+02 -.211E+03 0.279E+03   0.125E+02 0.206E+03 -.281E+03   0.201E+01 0.502E+01 0.262E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.780E+01 -.163E+01
   0.102E+03 0.171E+03 0.405E+03   -.103E+03 -.177E+03 -.405E+03   0.141E+01 0.577E+01 0.214E-01
   -.302E+03 0.879E+02 -.260E+03   0.305E+03 -.822E+02 0.257E+03   -.280E+01 -.571E+01 0.251E+01
   -.236E+03 0.161E+03 -.249E+03   0.239E+03 -.153E+03 0.247E+03   -.304E+01 -.775E+01 0.173E+01
   -.186E+03 -.126E+03 0.137E+03   0.185E+03 0.124E+03 -.136E+03   0.546E+00 0.148E+01 -.855E+00
   0.289E+03 -.346E+02 0.163E+03   -.289E+03 0.343E+02 -.162E+03   -.409E+00 0.258E+00 -.986E+00
   -.655E+02 0.188E+03 0.161E+03   0.617E+02 -.191E+03 -.164E+03   0.380E+01 0.332E+01 0.372E+01
   -.283E+03 0.384E+02 -.127E+03   0.283E+03 -.385E+02 0.127E+03   0.195E+00 0.676E-01 0.767E+00
   0.758E+02 -.123E+03 -.740E+02   -.727E+02 0.125E+03 0.764E+02   -.320E+01 -.168E+01 -.241E+01
   0.186E+03 0.110E+03 -.836E+02   -.185E+03 -.108E+03 0.827E+02   -.683E+00 -.158E+01 0.821E+00
   -.197E+02 0.288E+03 0.113E+03   0.139E+02 -.286E+03 -.116E+03   0.579E+01 -.224E+01 0.296E+01
   -.246E+03 -.236E+03 0.989E+02   0.249E+03 0.233E+03 -.909E+02   -.362E+01 0.321E+01 -.798E+01
   -.215E+03 -.145E+03 0.278E+03   0.217E+03 0.144E+03 -.271E+03   -.252E+01 0.846E+00 -.755E+01
   -.886E+01 0.358E+03 0.268E+03   0.755E+01 -.351E+03 -.268E+03   0.127E+01 -.667E+01 0.277E+00
   -.806E+01 -.344E+03 -.238E+03   0.100E+02 0.336E+03 0.239E+03   -.195E+01 0.836E+01 -.141E+01
   0.237E+03 0.150E+03 -.278E+03   -.240E+03 -.149E+03 0.270E+03   0.275E+01 -.857E+00 0.798E+01
   0.489E+02 -.282E+03 -.196E+03   -.430E+02 0.280E+03 0.199E+03   -.587E+01 0.199E+01 -.326E+01
   0.110E+03 0.353E+03 -.373E+03   -.112E+03 -.348E+03 0.369E+03   0.174E+01 -.487E+01 0.331E+01
   -.545E+01 -.900E+02 -.627E+02   0.535E+01 0.906E+02 0.630E+02   0.113E+00 -.635E+00 -.268E+00
   -.151E+02 -.128E+03 -.123E+03   0.154E+02 0.126E+03 0.127E+03   -.262E+00 0.147E+01 -.458E+01
   0.148E+03 0.372E+02 -.106E+03   -.152E+03 -.377E+02 0.104E+03   0.350E+01 0.459E+00 0.286E+01
   0.133E+03 0.381E+02 -.825E+02   -.135E+03 -.368E+02 0.784E+02   0.197E+01 -.135E+01 0.416E+01
   0.814E+02 -.281E+02 -.397E+02   -.799E+02 0.300E+02 0.367E+02   -.154E+01 -.204E+01 0.315E+01
   -.815E+02 -.149E+03 -.149E+03   0.827E+02 0.149E+03 0.153E+03   -.131E+01 0.772E-01 -.501E+01
   -.973E+02 0.772E+02 -.668E+02   0.966E+02 -.770E+02 0.664E+02   0.802E+00 -.261E+00 0.399E+00
   0.266E+02 0.157E+03 0.257E+02   -.280E+02 -.156E+03 -.299E+02   0.153E+01 -.105E+01 0.432E+01
   -.134E+03 -.407E+02 0.457E+02   0.136E+03 0.389E+02 -.418E+02   -.246E+01 0.187E+01 -.400E+01
   0.129E+02 0.121E+03 0.127E+03   -.128E+02 -.120E+03 -.131E+03   0.323E-01 -.144E+01 0.473E+01
   0.197E+02 0.103E+03 0.875E+02   -.199E+02 -.103E+03 -.877E+02   0.134E+00 0.548E+00 0.211E+00
   -.155E+03 -.405E+02 0.111E+03   0.158E+03 0.409E+02 -.109E+03   -.336E+01 -.410E+00 -.275E+01
   0.946E+02 -.715E+02 0.869E+02   -.941E+02 0.712E+02 -.866E+02   -.446E+00 0.392E+00 -.291E+00
   -.106E+03 0.119E+02 0.698E+02   0.104E+03 -.138E+02 -.672E+02   0.177E+01 0.201E+01 -.266E+01
   -.156E+03 0.195E+02 -.212E+03   0.159E+03 -.443E+02 0.227E+03   -.276E+01 0.250E+02 -.153E+02
   -.131E+03 0.452E+01 -.293E+03   0.132E+03 -.332E+02 0.309E+03   -.704E+00 0.288E+02 -.161E+02
   0.184E+03 -.137E+03 -.330E+03   -.176E+03 0.149E+03 0.356E+03   -.760E+01 -.123E+02 -.260E+02
   -.223E+03 -.246E+02 0.202E+03   0.244E+03 0.260E+02 -.208E+03   -.214E+02 -.134E+01 0.687E+01
   0.160E+03 -.226E+02 0.119E+03   -.164E+03 0.506E+02 -.131E+03   0.359E+01 -.281E+02 0.131E+02
   0.153E+03 -.147E+03 -.284E+03   -.142E+03 0.163E+03 0.306E+03   -.103E+02 -.161E+02 -.217E+02
   -.727E+02 -.130E+03 0.136E+03   0.991E+02 0.120E+03 -.137E+03   -.265E+02 0.106E+02 0.275E+00
   0.293E+02 -.214E+03 -.250E+03   -.853E+01 0.232E+03 0.270E+03   -.209E+02 -.175E+02 -.202E+02
   0.167E+03 -.172E+02 0.243E+03   -.170E+03 0.416E+02 -.260E+03   0.320E+01 -.245E+02 0.167E+02
   0.129E+03 -.721E+01 0.310E+03   -.130E+03 0.357E+02 -.328E+03   0.288E+00 -.286E+02 0.172E+02
   -.236E+03 0.447E+02 -.358E+03   0.241E+03 -.716E+02 0.376E+03   -.497E+01 0.270E+02 -.175E+02
   -.251E+03 0.712E+02 0.143E+03   0.271E+03 -.693E+02 -.139E+03   -.205E+02 -.200E+01 -.324E+01
   0.207E+03 -.260E+02 -.180E+03   -.227E+03 0.235E+02 0.181E+03   0.192E+02 0.254E+01 -.157E+01
   -.148E+03 0.128E+03 0.232E+03   0.138E+03 -.144E+03 -.252E+03   0.103E+02 0.157E+02 0.207E+02
   0.245E+03 0.216E+02 -.259E+03   -.266E+03 -.228E+02 0.266E+03   0.214E+02 0.116E+01 -.756E+01
   -.426E+02 0.204E+03 0.270E+03   0.216E+02 -.219E+03 -.292E+03   0.209E+02 0.158E+02 0.213E+02
   0.870E+02 0.156E+03 -.108E+03   -.116E+03 -.147E+03 0.108E+03   0.288E+02 -.865E+01 -.114E+00
   -.226E+03 0.128E+03 0.356E+03   0.219E+03 -.140E+03 -.382E+03   0.784E+01 0.124E+02 0.261E+02
   -.169E+03 -.278E+03 0.102E+03   0.163E+03 0.309E+03 -.945E+02   0.689E+01 -.311E+02 -.718E+01
   -.172E+03 -.312E+03 0.466E+02   0.164E+03 0.345E+03 -.411E+02   0.764E+01 -.331E+02 -.547E+01
   0.408E+03 -.583E+02 -.151E+02   -.435E+03 0.445E+02 0.289E+02   0.278E+02 0.138E+02 -.138E+02
   -.199E+03 0.312E+03 -.169E+03   0.212E+03 -.324E+03 0.180E+03   -.125E+02 0.120E+02 -.116E+02
   -.185E+03 -.372E+03 0.441E+02   0.171E+03 0.403E+03 -.452E+02   0.142E+02 -.314E+02 0.117E+01
   0.387E+03 -.199E+03 -.139E+02   -.415E+03 0.198E+03 0.296E+02   0.274E+02 0.772E+00 -.158E+02
   -.200E+03 0.231E+03 -.149E+03   0.209E+03 -.241E+03 0.160E+03   -.910E+01 0.100E+02 -.112E+02
   0.302E+03 -.288E+03 0.558E+02   -.331E+03 0.289E+03 -.405E+02   0.292E+02 -.686E+00 -.153E+02
   -.551E+02 0.273E+03 0.534E+02   0.749E+02 -.274E+03 -.390E+02   -.199E+02 0.173E+01 -.144E+02
   0.216E+03 -.307E+03 0.140E+03   -.228E+03 0.319E+03 -.152E+03   0.119E+02 -.119E+02 0.122E+02
   -.395E+03 0.209E+03 -.386E+02   0.426E+03 -.206E+03 0.272E+02   -.308E+02 -.258E+01 0.114E+02
   0.183E+03 -.848E+02 0.224E+03   -.192E+03 0.904E+02 -.233E+03   0.977E+01 -.567E+01 0.976E+01
   0.610E+02 -.289E+03 -.216E+02   -.816E+02 0.295E+03 0.573E+01   0.207E+02 -.551E+01 0.159E+02
   -.396E+03 0.569E+02 0.277E+02   0.423E+03 -.426E+02 -.411E+02   -.270E+02 -.143E+02 0.135E+02
   -.382E+03 0.196E+03 -.980E+01   0.409E+03 -.196E+03 -.709E+01   -.268E+02 0.401E+00 0.170E+02
   0.134E+03 0.385E+03 -.195E+03   -.122E+03 -.416E+03 0.194E+03   -.119E+02 0.313E+02 0.780E+00
   0.191E+03 0.291E+03 -.827E+02   -.184E+03 -.322E+03 0.758E+02   -.681E+01 0.311E+02 0.695E+01
   0.163E+03 0.296E+03 -.421E+02   -.154E+03 -.329E+03 0.384E+02   -.846E+01 0.337E+02 0.378E+01
   0.883E+02 -.104E+03 -.301E+03   -.672E+02 0.110E+03 0.325E+03   -.212E+02 -.609E+01 -.244E+02
   0.471E+02 -.238E+03 -.344E+03   -.236E+02 0.250E+03 0.365E+03   -.235E+02 -.118E+02 -.204E+02
   0.101E+03 0.107E+03 -.320E+03   -.112E+03 -.858E+02 0.338E+03   0.115E+02 -.208E+02 -.181E+02
   -.920E+01 0.281E+03 0.266E+03   -.148E+02 -.294E+03 -.290E+03   0.241E+02 0.138E+02 0.243E+02
   -.117E+03 -.153E+03 0.208E+03   0.132E+03 0.131E+03 -.221E+03   -.150E+02 0.222E+02 0.134E+02
   0.113E+03 0.167E+03 -.268E+03   -.129E+03 -.146E+03 0.279E+03   0.162E+02 -.206E+02 -.110E+02
   -.655E+02 0.136E+03 0.331E+03   0.433E+02 -.142E+03 -.354E+03   0.223E+02 0.597E+01 0.231E+02
   0.122E+03 0.981E+02 -.182E+03   -.142E+03 -.834E+02 0.192E+03   0.205E+02 -.146E+02 -.991E+01
   -.139E+03 -.117E+03 0.220E+03   0.159E+03 0.103E+03 -.230E+03   -.200E+02 0.148E+02 0.107E+02
   -.103E+03 -.110E+03 0.333E+03   0.115E+03 0.893E+02 -.351E+03   -.123E+02 0.204E+02 0.186E+02
   0.184E+02 -.272E+03 -.361E+03   0.561E+01 0.287E+03 0.385E+03   -.240E+02 -.153E+02 -.237E+02
   -.490E+02 0.236E+03 0.369E+03   0.262E+02 -.248E+03 -.391E+03   0.228E+02 0.124E+02 0.220E+02
   0.242E+03 -.997E+02 0.378E+03   -.254E+03 0.974E+02 -.401E+03   0.124E+02 0.237E+01 0.224E+02
   -.198E+03 0.716E+02 -.378E+03   0.208E+03 -.697E+02 0.398E+03   -.995E+01 -.190E+01 -.195E+02
   0.506E+02 -.266E+02 0.551E+03   -.590E+02 0.256E+02 -.576E+03   0.837E+01 0.825E+00 0.248E+02
   0.178E+03 -.138E+02 0.305E+03   -.172E+03 0.332E+02 -.328E+03   -.510E+01 -.195E+02 0.227E+02
   -.198E+03 0.322E+02 -.296E+03   0.196E+03 -.531E+02 0.320E+03   0.189E+01 0.210E+02 -.242E+02
   -.230E+03 0.954E+02 -.419E+03   0.243E+03 -.935E+02 0.442E+03   -.126E+02 -.189E+01 -.230E+02
   0.135E+03 -.232E+03 -.671E+02   -.138E+03 0.245E+03 0.467E+02   0.333E+01 -.131E+02 0.205E+02
   0.138E+03 -.294E+03 -.221E+03   -.144E+03 0.309E+03 0.214E+03   0.607E+01 -.160E+02 0.744E+01
   0.146E+03 0.281E+03 -.856E+02   -.146E+03 -.297E+03 0.595E+02   -.154E-02 0.167E+02 0.260E+02
   -.502E+03 0.412E+02 0.389E+02   0.525E+03 -.467E+02 -.462E+02   -.229E+02 0.551E+01 0.728E+01
   0.165E+03 0.365E+03 -.240E+01   -.169E+03 -.392E+03 -.217E+02   0.377E+01 0.265E+02 0.242E+02
   0.838E+02 0.278E+03 0.118E+02   -.842E+02 -.303E+03 -.339E+02   0.385E+00 0.252E+02 0.222E+02
   -.373E+03 0.756E+02 -.730E+02   0.398E+03 -.838E+02 0.546E+02   -.250E+02 0.819E+01 0.185E+02
   -.399E+03 0.673E+02 0.100E+03   0.417E+03 -.724E+02 -.107E+03   -.172E+02 0.504E+01 0.709E+01
   -.463E+02 -.276E+03 -.210E+03   0.470E+02 0.285E+03 0.202E+03   -.703E+00 -.849E+01 0.789E+01
   0.431E+03 -.579E+02 -.118E+03   -.449E+03 0.627E+02 0.125E+03   0.182E+02 -.478E+01 -.712E+01
   -.869E+02 0.317E+03 0.149E+03   0.870E+02 -.334E+03 -.140E+03   -.290E-01 0.172E+02 -.816E+01
   0.309E+03 0.179E+03 -.117E+03   -.326E+03 -.175E+03 0.125E+03   0.164E+02 -.438E+01 -.752E+01
   0.377E+03 -.802E+02 0.106E+03   -.403E+03 0.885E+02 -.876E+02   0.256E+02 -.833E+01 -.182E+02
   -.135E+03 0.231E+03 0.975E+02   0.140E+03 -.243E+03 -.771E+02   -.504E+01 0.120E+02 -.205E+02
   -.129E+03 0.265E+03 0.207E+03   0.133E+03 -.279E+03 -.199E+03   -.454E+01 0.140E+02 -.769E+01
   -.174E+03 -.351E+03 -.137E+02   0.179E+03 0.377E+03 0.372E+02   -.509E+01 -.259E+02 -.236E+02
   -.997E+02 -.272E+03 0.552E+02   0.100E+03 0.296E+03 -.328E+02   -.687E+00 -.238E+02 -.226E+02
   -.149E+03 -.277E+03 0.657E+02   0.149E+03 0.293E+03 -.397E+02   0.234E+00 -.157E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.386E+01 0.354E+01   -.966E-12 0.000E+00 -.148E-11   -.114E+02 0.391E+01 -.347E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23116      6.27757      4.45320        -0.094189     -0.136631      0.207874
      1.53763      5.25772     11.29329        -0.000868      0.030639     -0.021887
      8.42859      1.31491      6.40020         0.012867      0.032473     -0.032559
     -1.48034     10.66178      8.21532        -0.041099     -0.004314      0.014010
      5.44120      6.71075      3.31366         0.013443     -0.020404     -0.032764
     -3.00203      8.00979      8.10561         0.008604      0.026746      0.012109
      3.85328      4.13375      3.32971         0.046467      0.031566     -0.005339
      3.19076      7.87876     11.26191        -0.004622     -0.031903     -0.008457
      9.95392      3.95308      6.53044        -0.028285     -0.026875      0.019453
     -3.66162     11.86014     13.07692        -0.014365      0.001502      0.017571
     -1.52378      2.75831     12.98936         0.009086     -0.013189     -0.002472
      5.38430      9.18329     13.16929         0.023045      0.019362      0.034892
     -5.23311      9.16595      1.63908        -0.028713     -0.008925      0.000245
      1.57491      2.76014      1.50385        -0.029293     -0.038577      0.010393
     10.62399      0.11298      1.54019        -0.001419     -0.027369     -0.023579
     -1.51000      5.27597      8.15386        -0.027746     -0.005489     -0.014401
      3.16767      7.85226      8.20538         0.021222     -0.000155     -0.048401
     10.00735      3.93239      3.36886         0.006348      0.046371     -0.051915
      5.34632      1.37708      3.37742        -0.037827      0.044435      0.022993
      1.65930     10.63819     11.22045         0.012429     -0.010863      0.026439
     -3.04160      8.03931     11.25517         0.013567      0.006643      0.018979
      8.47197      6.68824      6.46853         0.004830     -0.012413      0.011182
      3.81296      4.13667      6.42804         0.009404      0.055397     -0.066041
     -1.48893      2.69327      1.63108         0.004185     -0.013669     -0.007269
     -1.42672     10.73008     11.34588        -0.036339     -0.027867      0.007788
     -1.47812      5.30517     11.35506        -0.032560     -0.028861      0.113676
      5.37958      1.32310      6.44558        -0.004354     -0.085086     -0.097355
      5.46111      9.20079      1.71185         0.084980     -0.024145      0.006049
      5.43323      6.75810      6.48094        -0.046433     -0.069413     -0.030201
     -3.68687     11.81288      1.58281         0.008670      0.021076      0.003736
      1.53197      5.17216      8.16776         0.054383     -0.006318      0.012844
      1.58031     10.63929      8.13952         0.017516     -0.042811      0.009909
      8.39886      1.25673      3.25553         0.120997     -0.006987     -0.004404
      8.46652      9.29144     13.00368        -0.000378      0.011730      0.029689
      8.45426      6.66843      3.26030        -0.006278      0.042411     -0.072913
     10.65154      0.17317     13.04451         0.008728      0.037539      0.040741
      1.53956      2.80024     12.94637        -0.007071      0.031407      0.046696
     11.77679      1.35044      1.94172         0.013636      0.033967      0.010639
     -1.89295      9.32883     11.67286         0.000440      0.020166     -0.007336
      0.01458      5.49754     11.82981         0.015956     -0.008377     -0.017108
     -1.80912      6.94872      7.94798         0.015146     -0.011733      0.012096
      1.97175      6.60375      7.91007        -0.013088     -0.019279      0.024563
      6.86398      1.59366      6.83049         0.040329      0.007426      0.008021
      4.90085     10.87539     13.13522         0.008082     -0.021789      0.011356
      6.87128      9.58970      2.14066        -0.014673     -0.027012     -0.003258
     -4.80971     10.62954     12.65318         0.005743     -0.003370     -0.011171
      8.87148      2.65053      2.91138        -0.008675     -0.005387     -0.002430
      5.01800      5.33437      6.84732         0.004652      0.015830     -0.025768
      5.02544      3.04497      3.46240         0.000815     -0.038446      0.041364
      2.01783      8.98440     11.26490        -0.018726      0.030956     -0.024730
      0.08182     10.38969      7.79444        -0.006588      0.016123      0.000498
      8.76367      5.01535      6.70381        -0.008217      0.025387     -0.016454
      0.13079      2.45388     12.48515        -0.039491      0.008952     -0.005026
      2.00685      1.05361      1.50174        -0.021913      0.023894     -0.021144
      6.96493      6.47450      2.77868         0.086281      0.029740     -0.010322
     11.39716      3.80344      2.33844        -0.009787      0.003050      0.009437
     -2.29316     11.78650     12.00200         0.000204     -0.000306      0.002580
     -2.08384      4.17850     12.17703         0.038152      0.035411     -0.027935
     11.19277      4.21581      7.48620         0.008186      0.023045      0.016726
      4.42436      7.77285      6.98431        -0.035624      0.001762      0.023326
      4.86718      0.27266      7.45781         0.006451     -0.011215      0.027280
      4.32598      8.17164     12.33482         0.011016      0.010573      0.017133
      4.92185      8.12219      2.69719        -0.033561      0.049935     -0.016152
      4.26288      0.43814      2.43476        -0.014404      0.012131     -0.012374
     -4.22493      7.74520      7.13062        -0.021411     -0.017891     -0.016664
      2.10795      3.90933     12.01566         0.005452     -0.002951     -0.002245
      2.68922      3.70776      2.34565         0.019954     -0.002232     -0.020580
      2.70114     11.64503     12.15385        -0.011940     -0.020848     -0.014158
      9.04963      7.81111      2.45477        -0.008945     -0.032556      0.019967
      2.07544     11.68855      7.11524        -0.023936      0.019911     -0.008553
      2.52321      4.16700      7.59660         0.003383      0.028973     -0.024112
     -4.42440      8.17298     12.29852         0.008260      0.005033     -0.002783
      9.27671      0.18682      2.63974        -0.025366      0.019056      0.011118
     -0.05356      2.83870      2.11340         0.010435     -0.004764     -0.005713
      0.01510     10.94975     11.73487         0.039086     -0.003239     -0.001245
     -2.19584      6.58515     11.69348         0.001201      0.006224     -0.016118
      0.14818      4.91177      7.64331        -0.013724     -0.002052     -0.004339
      2.34598      9.38026      7.89434         0.000459      0.009356      0.012952
      4.58397      2.57448      6.65377        -0.036991      0.024408     -0.022502
      7.02160      9.13739     12.56406        -0.016356      0.001886     -0.002349
      4.52245     10.36781      1.86309        -0.040554      0.048692     -0.004348
      2.45934      1.62006     12.76129         0.042675     -0.045146      0.003890
      9.18341      5.39684      2.91318         0.008880     -0.026799      0.015552
      6.81607      7.06227      6.98486         0.044875      0.015761     -0.004522
      6.96612      1.03821      2.83014        -0.061081      0.012411     -0.021894
     -2.38146      9.50119      7.68594         0.000365      0.000884      0.007627
      2.47299      6.45552     11.68978         0.005030      0.010138     -0.018846
      4.54278      5.52273      2.78084        -0.029411     -0.074788     -0.026806
     11.28589      1.46939     12.55257         0.003548     -0.007506      0.003496
     -4.23895     10.49645      2.11555         0.005692      0.000838      0.010113
      9.33463      2.46117      6.95534        -0.007916      0.018255     -0.002187
     -1.56861      2.94826      0.12819         0.005025     -0.017281      0.020803
     -1.55002     10.97501      9.80021         0.003974     -0.009553     -0.007565
     -1.46460      4.95106      9.89794         0.007689     -0.012795     -0.058758
      3.78664      7.71532      9.77856         0.011848     -0.003572     -0.021625
      5.30047      0.75319      5.05031         0.024299     -0.004293      0.028967
      5.44273      8.62158      0.31298         0.004443     -0.005825     -0.028397
     -3.13548     11.61343      0.16462         0.001051     -0.019978     -0.021519
     10.40683      3.80481      4.99929        -0.000256     -0.015119      0.010699
      5.45550      6.87520      4.91851        -0.000690     -0.008300      0.045611
     -3.47721      8.15383      9.63115         0.007178      0.008946     -0.003843
      1.52572      4.91278      9.71233         0.002518     -0.010514     -0.007010
      3.25629      4.46172      4.81993        -0.012025      0.013266      0.025574
     10.08176      0.37134     14.45819         0.008725      0.008311     -0.004390
      8.58924      9.07038     14.50936        -0.000054      0.026037     -0.019934
      8.48070      1.04750      4.80638        -0.020205      0.024556      0.035183
      1.70174     11.21115      9.53096        -0.010976      0.011129     -0.018737
      1.55298      3.32851     14.36624        -0.008233      0.013168     -0.027038
      8.43229      6.99860      4.72401         0.004750      0.022297      0.036107
 -----------------------------------------------------------------------------------
    total drift:                               -0.336207      0.050659      0.066906


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88369561 eV

  energy  without entropy=    -1008.88369561  energy(sigma->0) =    -1008.88369561
 
 d Force = 0.1822016E-03[ 0.167E-03, 0.197E-03]  d Energy = 0.9218452E-04 0.900E-04
 d Force =-0.3092412E+00[-0.309E+00,-0.309E+00]  d Ewald  =-0.3282899E+00 0.190E-01


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


    POTLOK:  cpu time      2.3315: real time      2.3393


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


 stress matrix after NEB project (eV)
     -0.67247     -0.23435      0.15350
     -0.23696     -1.28001      0.16636
      0.15333      0.16504     -1.07134
  FORCES: max atom, RMS     0.265991    0.051999
  FORCE total and by dimension    0.542888    0.207874
  Stress total and by dimension    1.857813    1.280011


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45392.13 KBytes
  max/ min on nodes  :       1595.95       1004.66

    ORTHCH:  cpu time      0.1670: real time      0.1675
    POTLOK:  cpu time      2.3279: real time      2.3337
    EDDIAG:  cpu time      0.5696: real time      0.5711
     LOOP+:  cpu time     39.0163: real time     39.1261


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      3.1741: real time      3.1828
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1818: real time      3.1904

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.6455820E-04  (-0.6555470E-03)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3400603 magnetization       0.0317904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65545.98375899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23711518
  PAW double counting   =     84530.99217834   -91964.98353963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.77362263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88375762 eV

  energy without entropy =    -1008.88375762  energy(sigma->0) =    -1008.88375762


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




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


    TRIAL :  cpu time      2.3212: real time      2.3275
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.3229: real time      2.3292

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.1232713E-04  (-0.1232774E-04)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3400603 magnetization       0.0317904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65545.98375899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23711518
  PAW double counting   =     84530.99217834   -91964.98353963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.77363496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88376994 eV

  energy without entropy =    -1008.88376994  energy(sigma->0) =    -1008.88376994


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




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


    TRIAL :  cpu time      2.0059: real time      2.0115
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0071: real time      2.0129

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1090375E-05  (-0.1090209E-05)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3400603 magnetization       0.0317904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65545.98375899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23711518
  PAW double counting   =     84530.99217834   -91964.98353963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.77363605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88377103 eV

  energy without entropy =    -1008.88377103  energy(sigma->0) =    -1008.88377103


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




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


    TRIAL :  cpu time      1.7859: real time      1.7909
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7870: real time      1.7923

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1311128E-06  (-0.1298663E-06)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3400603 magnetization       0.0317904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65545.98375899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23711518
  PAW double counting   =     84530.99217834   -91964.98353963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.77363618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88377117 eV

  energy without entropy =    -1008.88377117  energy(sigma->0) =    -1008.88377117


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6872: real time      1.6918
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1838: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      1.8723: real time      1.8775

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.6638584E-07  (-0.6650564E-07)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3397760 magnetization       0.0318707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65545.98375899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23711518
  PAW double counting   =     84530.99217834   -91964.98353963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.77363625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88377123 eV

  energy without entropy =    -1008.88377123  energy(sigma->0) =    -1008.88377123


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4847: real time      0.4860
    SETDIJ:  cpu time      1.7960: real time      1.8004
    TRIAL :  cpu time      2.1138: real time      2.1200
    CORREC:  cpu time      3.2762: real time      3.2848
    EDDIAG:  cpu time      0.5624: real time      0.5638
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      8.3856: real time      8.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5748574E-05  (-0.5351182E-06)
 number of electron     770.9999861 magnetization       1.0000000
 augmentation part      164.3399559 magnetization       0.0318754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.52959811
  Ewald energy   TEWEN  =     -3917.17856960
  -Hartree energ DENC   =    -65546.10667526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24118786
  PAW double counting   =     84530.76931263   -91964.75816249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.65729834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88376548 eV

  energy without entropy =    -1008.88376548  energy(sigma->0) =    -1008.88376548


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


  average scaling for gradient   0.9282


 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 -85.9487       2 -53.8179       3 -54.2249       4 -54.2088       5 -53.8833
       6 -51.6874       7 -52.4088       8 -51.9467       9 -51.7123      10-106.0029
      11-105.8632      12-105.4337      13-105.8591      14-105.5280      15-105.9849
      16-104.7665      17-105.6462      18-105.3340      19-105.8072      20-105.6853
      21-105.3459      22-104.7607      23-106.0069      24 -84.8851      25 -85.5011
      26 -85.2006      27 -86.1329      28 -85.4002      29 -85.2312      30 -85.0528
      31 -85.2451      32 -86.0453      33 -85.5241      34 -84.8727      35 -85.1685
      36 -85.0196      37 -85.4076      38-125.2726      39-125.4914      40-126.2248
      41-123.5155      42-125.3893      43-126.8809      44-125.2511      45-125.5293
      46-125.2759      47-125.5120      48-125.4082      49-124.2940      50-123.9570
      51-126.8249      52-123.5346      53-125.5452      54-125.2710      55-126.1662
      56-125.0314      57-125.5687      58-125.3466      59-123.4654      60-125.3045
      61-126.7891      62-123.8216      63-126.2607      64-125.4238      65-123.4387
      66-126.2319      67-124.1590      68-125.3354      69-125.3139      70-126.7530
      71-125.4240      72-125.0321      73-125.5701      74-125.0780      75-125.5229
      76-125.3290      77-125.0572      78-125.8959      79-126.0885      80-125.0355
      81-125.6330      82-125.6420      83-125.3014      84-125.0367      85-125.5884
      86-125.0818      87-125.0247      88-125.2293      89-125.2617      90-125.2868
      91-125.0982      92-125.2757      93-126.6048      94-125.1714      95-123.8116
      96-125.9421      97-125.4192      98-125.3445      99-123.7001     100-126.3129
     101-123.6656     102-126.2805     103-124.7899     104-125.3048     105-125.2670
     106-126.6333     107-125.9090     108-125.4408     109-125.1500
 
 
 
 E-fermi :   1.7251     XC(G=0):  -6.5200     alpha+bet : -5.9319

 Fermi energy:         1.7250690094

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1731      1.00000
      2    -140.1557      1.00000
      3    -139.8320      1.00000
      4    -139.7642      1.00000
      5    -138.3441      1.00000
      6    -137.8848      1.00000
      7    -137.6465      1.00000
      8    -137.6207      1.00000
      9    -113.3085      1.00000
     10    -106.8315      1.00000
     11    -106.8265      1.00000
     12    -106.8088      1.00000
     13    -106.6870      1.00000
     14    -106.6821      1.00000
     15    -106.6304      1.00000
     16    -106.5067      1.00000
     17    -106.4689      1.00000
     18    -106.3513      1.00000
     19    -106.2569      1.00000
     20    -106.1695      1.00000
     21    -106.1567      1.00000
     22    -105.5902      1.00000
     23    -105.5845      1.00000
     24     -94.4232      1.00000
     25     -94.4062      1.00000
     26     -94.4056      1.00000
     27     -94.3904      1.00000
     28     -94.3418      1.00000
     29     -94.3247      1.00000
     30     -94.0738      1.00000
     31     -94.0620      1.00000
     32     -94.0148      1.00000
     33     -94.0055      1.00000
     34     -93.9956      1.00000
     35     -93.9443      1.00000
     36     -92.5836      1.00000
     37     -92.5591      1.00000
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     53     -66.5615      1.00000
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    478       8.1381      0.00000
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    506       8.9873      0.00000
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    519       9.3907      0.00000
    520       9.4546      0.00000
 Fermi energy:         1.7250690094

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1731      1.00000
      2    -140.1556      1.00000
      3    -139.8319      1.00000
      4    -139.7642      1.00000
      5    -138.3440      1.00000
      6    -137.8848      1.00000
      7    -137.6465      1.00000
      8    -137.6208      1.00000
      9    -113.2107      1.00000
     10    -106.8309      1.00000
     11    -106.8265      1.00000
     12    -106.8088      1.00000
     13    -106.6870      1.00000
     14    -106.6821      1.00000
     15    -106.6303      1.00000
     16    -106.5067      1.00000
     17    -106.4689      1.00000
     18    -106.3512      1.00000
     19    -106.2568      1.00000
     20    -106.1695      1.00000
     21    -106.1567      1.00000
     22    -105.5902      1.00000
     23    -105.5845      1.00000
     24     -94.4231      1.00000
     25     -94.4062      1.00000
     26     -94.4056      1.00000
     27     -94.3904      1.00000
     28     -94.3417      1.00000
     29     -94.3247      1.00000
     30     -94.0739      1.00000
     31     -94.0621      1.00000
     32     -94.0149      1.00000
     33     -94.0055      1.00000
     34     -93.9955      1.00000
     35     -93.9443      1.00000
     36     -92.5834      1.00000
     37     -92.5594      1.00000
     38     -92.5389      1.00000
     39     -92.1310      1.00000
     40     -92.0910      1.00000
     41     -92.0750      1.00000
     42     -91.9047      1.00000
     43     -91.8793      1.00000
     44     -91.8441      1.00000
     45     -91.8343      1.00000
     46     -91.8185      1.00000
     47     -91.8091      1.00000
     48     -69.1454      1.00000
     49     -69.1056      1.00000
     50     -69.0778      1.00000
     51     -66.5812      1.00000
     52     -66.5662      1.00000
     53     -66.5608      1.00000
     54     -66.5542      1.00000
     55     -66.5472      1.00000
     56     -66.5468      1.00000
     57     -66.5370      1.00000
     58     -66.5365      1.00000
     59     -66.5294      1.00000
     60     -66.4290      1.00000
     61     -66.4242      1.00000
     62     -66.4193      1.00000
     63     -66.4136      1.00000
     64     -66.3990      1.00000
     65     -66.3961      1.00000
     66     -66.3843      1.00000
     67     -66.3621      1.00000
     68     -66.3306      1.00000
     69     -66.2639      1.00000
     70     -66.2390      1.00000
     71     -66.2239      1.00000
     72     -66.2089      1.00000
     73     -66.2057      1.00000
     74     -66.1612      1.00000
     75     -66.1043      1.00000
     76     -66.0884      1.00000
     77     -66.0474      1.00000
     78     -66.0122      1.00000
     79     -65.9962      1.00000
     80     -65.9499      1.00000
     81     -65.9252      1.00000
     82     -65.9123      1.00000
     83     -65.9025      1.00000
     84     -65.8912      1.00000
     85     -65.8664      1.00000
     86     -65.8532      1.00000
     87     -65.3605      1.00000
     88     -65.3539      1.00000
     89     -65.3221      1.00000
     90     -65.3163      1.00000
     91     -65.2719      1.00000
     92     -65.2675      1.00000
     93     -25.6686      1.00000
     94     -25.3536      1.00000
     95     -24.9443      1.00000
     96     -24.9342      1.00000
     97     -24.9151      1.00000
     98     -24.8641      1.00000
     99     -24.6453      1.00000
    100     -24.6142      1.00000
    101     -24.5152      1.00000
    102     -24.4731      1.00000
    103     -24.3397      1.00000
    104     -24.2872      1.00000
    105     -24.1638      1.00000
    106     -24.1451      1.00000
    107     -23.9076      1.00000
    108     -23.3417      1.00000
    109     -23.3035      1.00000
    110     -23.1323      1.00000
    111     -23.1134      1.00000
    112     -22.9531      1.00000
    113     -22.8724      1.00000
    114     -22.8342      1.00000
    115     -22.7005      1.00000
    116     -22.6161      1.00000
    117     -22.5578      1.00000
    118     -22.5418      1.00000
    119     -22.4705      1.00000
    120     -22.4329      1.00000
    121     -22.3587      1.00000
    122     -22.3131      1.00000
    123     -22.2462      1.00000
    124     -22.2347      1.00000
    125     -22.2138      1.00000
    126     -22.2059      1.00000
    127     -22.1901      1.00000
    128     -22.1426      1.00000
    129     -22.1213      1.00000
    130     -22.0486      1.00000
    131     -22.0143      1.00000
    132     -21.9805      1.00000
    133     -21.9679      1.00000
    134     -21.9623      1.00000
    135     -21.9527      1.00000
    136     -21.9359      1.00000
    137     -21.9323      1.00000
    138     -21.9055      1.00000
    139     -21.8896      1.00000
    140     -21.8748      1.00000
    141     -21.8613      1.00000
    142     -21.8426      1.00000
    143     -21.8270      1.00000
    144     -21.7933      1.00000
    145     -21.7860      1.00000
    146     -21.7536      1.00000
    147     -21.7240      1.00000
    148     -21.7147      1.00000
    149     -21.6983      1.00000
    150     -21.6697      1.00000
    151     -21.6487      1.00000
    152     -21.6276      1.00000
    153     -21.1902      1.00000
    154     -20.7325      1.00000
    155     -20.6027      1.00000
    156     -20.5518      1.00000
    157     -20.4458      1.00000
    158     -20.3630      1.00000
    159     -20.0301      1.00000
    160     -19.9941      1.00000
    161     -19.8135      1.00000
    162     -19.7503      1.00000
    163     -19.7121      1.00000
    164     -19.5452      1.00000
    165     -14.0886      1.00000
    166     -13.2823      1.00000
    167     -13.2501      1.00000
    168     -13.1686      1.00000
    169     -13.0050      1.00000
    170     -12.5842      1.00000
    171     -12.1802      1.00000
    172     -12.1104      1.00000
    173     -12.0607      1.00000
    174     -12.0373      1.00000
    175     -11.7758      1.00000
    176     -11.7694      1.00000
    177     -11.7482      1.00000
    178     -11.4895      1.00000
    179     -11.3665      1.00000
    180     -10.8082      1.00000
    181     -10.7684      1.00000
    182     -10.7272      1.00000
    183     -10.6664      1.00000
    184     -10.4481      1.00000
    185     -10.2906      1.00000
    186     -10.2366      1.00000
    187     -10.1587      1.00000
    188     -10.1173      1.00000
    189     -10.0150      1.00000
    190      -9.9773      1.00000
    191      -9.9061      1.00000
    192      -9.8600      1.00000
    193      -9.7479      1.00000
    194      -9.7254      1.00000
    195      -9.6827      1.00000
    196      -9.5383      1.00000
    197      -9.4871      1.00000
    198      -9.4786      1.00000
    199      -9.3633      1.00000
    200      -9.3197      1.00000
    201      -9.2695      1.00000
    202      -9.2332      1.00000
    203      -9.1328      1.00000
    204      -9.1187      1.00000
    205      -9.0456      1.00000
    206      -8.9992      1.00000
    207      -8.9527      1.00000
    208      -8.8844      1.00000
    209      -8.8752      1.00000
    210      -8.8392      1.00000
    211      -8.8121      1.00000
    212      -8.7973      1.00000
    213      -8.7590      1.00000
    214      -8.7425      1.00000
    215      -8.6936      1.00000
    216      -8.6165      1.00000
    217      -8.5534      1.00000
    218      -8.4988      1.00000
    219      -8.4690      1.00000
    220      -8.4221      1.00000
    221      -8.4095      1.00000
    222      -8.3645      1.00000
    223      -8.2495      1.00000
    224      -8.1996      1.00000
    225      -7.9439      1.00000
    226      -7.8602      1.00000
    227      -7.6173      1.00000
    228      -7.5986      1.00000
    229      -7.4179      1.00000
    230      -7.3750      1.00000
    231      -7.3383      1.00000
    232      -7.3061      1.00000
    233      -7.1642      1.00000
    234      -7.1172      1.00000
    235      -7.0888      1.00000
    236      -7.0311      1.00000
    237      -6.9723      1.00000
    238      -6.9645      1.00000
    239      -6.8300      1.00000
    240      -6.7988      1.00000
    241      -6.7118      1.00000
    242      -6.6985      1.00000
    243      -6.6573      1.00000
    244      -6.5997      1.00000
    245      -6.5869      1.00000
    246      -6.5467      1.00000
    247      -6.5433      1.00000
    248      -6.5121      1.00000
    249      -6.5064      1.00000
    250      -6.4779      1.00000
    251      -6.4656      1.00000
    252      -6.4542      1.00000
    253      -6.4114      1.00000
    254      -6.3842      1.00000
    255      -6.3725      1.00000
    256      -6.3505      1.00000
    257      -6.3322      1.00000
    258      -6.3032      1.00000
    259      -6.2814      1.00000
    260      -6.2432      1.00000
    261      -6.2129      1.00000
    262      -6.1507      1.00000
    263      -6.1341      1.00000
    264      -6.0827      1.00000
    265      -6.0660      1.00000
    266      -5.9588      1.00000
    267      -5.9245      1.00000
    268      -5.8642      1.00000
    269      -5.8546      1.00000
    270      -5.8305      1.00000
    271      -5.8193      1.00000
    272      -5.8063      1.00000
    273      -5.7965      1.00000
    274      -5.7754      1.00000
    275      -5.7278      1.00000
    276      -5.6909      1.00000
    277      -5.6800      1.00000
    278      -5.5419      1.00000
    279      -5.4951      1.00000
    280      -5.4777      1.00000
    281      -5.4569      1.00000
    282      -5.4363      1.00000
    283      -5.4117      1.00000
    284      -5.3789      1.00000
    285      -5.3422      1.00000
    286      -5.3380      1.00000
    287      -5.3216      1.00000
    288      -5.3067      1.00000
    289      -5.2970      1.00000
    290      -5.2611      1.00000
    291      -5.2525      1.00000
    292      -5.2291      1.00000
    293      -5.2004      1.00000
    294      -5.1772      1.00000
    295      -5.1430      1.00000
    296      -5.1324      1.00000
    297      -5.1164      1.00000
    298      -5.0971      1.00000
    299      -5.0945      1.00000
    300      -5.0815      1.00000
    301      -5.0705      1.00000
    302      -5.0355      1.00000
    303      -5.0187      1.00000
    304      -5.0131      1.00000
    305      -4.9992      1.00000
    306      -4.9711      1.00000
    307      -4.9326      1.00000
    308      -4.9253      1.00000
    309      -4.8849      1.00000
    310      -4.8406      1.00000
    311      -4.8191      1.00000
    312      -4.7742      1.00000
    313      -4.7527      1.00000
    314      -4.6906      1.00000
    315      -4.6617      1.00000
    316      -4.6405      1.00000
    317      -4.6036      1.00000
    318      -4.5699      1.00000
    319      -4.5145      1.00000
    320      -4.5006      1.00000
    321      -4.4626      1.00000
    322      -4.4311      1.00000
    323      -4.3710      1.00000
    324      -4.3359      1.00000
    325      -4.3305      1.00000
    326      -4.2820      1.00000
    327      -4.2612      1.00000
    328      -4.2587      1.00000
    329      -4.2095      1.00000
    330      -4.1886      1.00000
    331      -4.1673      1.00000
    332      -4.1425      1.00000
    333      -4.1171      1.00000
    334      -4.0799      1.00000
    335      -4.0635      1.00000
    336      -4.0255      1.00000
    337      -4.0145      1.00000
    338      -4.0040      1.00000
    339      -3.9833      1.00000
    340      -3.9698      1.00000
    341      -3.9503      1.00000
    342      -3.9062      1.00000
    343      -3.8971      1.00000
    344      -3.8838      1.00000
    345      -3.8599      1.00000
    346      -3.8414      1.00000
    347      -3.8230      1.00000
    348      -3.8158      1.00000
    349      -3.7874      1.00000
    350      -3.7846      1.00000
    351      -3.7525      1.00000
    352      -3.7151      1.00000
    353      -3.6900      1.00000
    354      -3.6358      1.00000
    355      -3.6058      1.00000
    356      -3.5953      1.00000
    357      -3.5585      1.00000
    358      -3.5214      1.00000
    359      -3.4906      1.00000
    360      -3.4744      1.00000
    361      -3.4328      1.00000
    362      -3.3977      1.00000
    363      -3.3753      1.00000
    364      -3.3691      1.00000
    365      -3.3472      1.00000
    366      -3.3161      1.00000
    367      -3.2888      1.00000
    368      -3.2337      1.00000
    369      -3.2047      1.00000
    370      -3.1540      1.00000
    371      -3.0228      1.00000
    372      -2.9128      1.00000
    373      -2.8580      1.00000
    374      -2.7755      1.00000
    375      -2.6587      1.00000
    376      -2.6061      1.00000
    377      -2.6015      1.00000
    378      -2.5230      1.00000
    379      -2.2025      1.00000
    380      -2.1311      1.00000
    381       0.2713      1.00000
    382       0.2973      1.00000
    383       0.3183      1.00000
    384       0.3538      1.00000
    385       0.5555      1.00000
    386       2.5330      0.00000
    387       3.4444      0.00000
    388       4.0770      0.00000
    389       4.1694      0.00000
    390       4.5614      0.00000
    391       4.6784      0.00000
    392       4.7449      0.00000
    393       4.7884      0.00000
    394       4.9086      0.00000
    395       5.0890      0.00000
    396       5.2154      0.00000
    397       5.2827      0.00000
    398       5.3317      0.00000
    399       5.3684      0.00000
    400       5.3910      0.00000
    401       5.5145      0.00000
    402       5.5211      0.00000
    403       5.6005      0.00000
    404       5.6128      0.00000
    405       5.6759      0.00000
    406       5.7594      0.00000
    407       5.9568      0.00000
    408       6.0582      0.00000
    409       6.1150      0.00000
    410       6.1332      0.00000
    411       6.1704      0.00000
    412       6.2761      0.00000
    413       6.2848      0.00000
    414       6.3570      0.00000
    415       6.3803      0.00000
    416       6.4456      0.00000
    417       6.4739      0.00000
    418       6.5008      0.00000
    419       6.5601      0.00000
    420       6.5769      0.00000
    421       6.5864      0.00000
    422       6.6373      0.00000
    423       6.7027      0.00000
    424       6.7333      0.00000
    425       6.7581      0.00000
    426       6.8041      0.00000
    427       6.8149      0.00000
    428       6.8384      0.00000
    429       6.8666      0.00000
    430       6.8749      0.00000
    431       6.9285      0.00000
    432       6.9376      0.00000
    433       6.9458      0.00000
    434       6.9865      0.00000
    435       7.0102      0.00000
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    446       7.3086      0.00000
    447       7.3274      0.00000
    448       7.3664      0.00000
    449       7.3780      0.00000
    450       7.4183      0.00000
    451       7.4418      0.00000
    452       7.4769      0.00000
    453       7.5014      0.00000
    454       7.5313      0.00000
    455       7.5377      0.00000
    456       7.5782      0.00000
    457       7.6050      0.00000
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    459       7.6877      0.00000
    460       7.7026      0.00000
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    473       8.0478      0.00000
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    476       8.1038      0.00000
    477       8.1230      0.00000
    478       8.1577      0.00000
    479       8.1763      0.00000
    480       8.2310      0.00000
    481       8.2509      0.00000
    482       8.2667      0.00000
    483       8.2997      0.00000
    484       8.3262      0.00000
    485       8.3719      0.00000
    486       8.3843      0.00000
    487       8.4119      0.00000
    488       8.4690      0.00000
    489       8.4868      0.00000
    490       8.5287      0.00000
    491       8.5638      0.00000
    492       8.6295      0.00000
    493       8.6441      0.00000
    494       8.6826      0.00000
    495       8.6883      0.00000
    496       8.7454      0.00000
    497       8.7667      0.00000
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    499       8.8062      0.00000
    500       8.8515      0.00000
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    502       8.8977      0.00000
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    504       8.9456      0.00000
    505       8.9691      0.00000
    506       8.9938      0.00000
    507       9.0327      0.00000
    508       9.0449      0.00000
    509       9.1056      0.00000
    510       9.1493      0.00000
    511       9.1601      0.00000
    512       9.2087      0.00000
    513       9.2252      0.00000
    514       9.2811      0.00000
    515       9.3222      0.00000
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    517       9.3599      0.00000
    518       9.3765      0.00000
    519       9.4012      0.00000
    520       9.4691      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.971  15.924 -16.226   0.015   0.008  -0.023   0.014   0.007
 15.924   3.732  -6.566  -0.009  -0.000   0.007  -0.010  -0.000
-16.226  -6.566  15.481   0.013  -0.001  -0.009   0.004  -0.000
  0.015  -0.009   0.013 -72.770  -0.017  -0.011 -63.453  -0.015
  0.008  -0.000  -0.001  -0.017 -72.815   0.003  -0.015 -63.492
 -0.023   0.007  -0.009  -0.011   0.003 -72.793  -0.010   0.002
  0.014  -0.010   0.004 -63.453  -0.015  -0.010 -55.382  -0.013
  0.007  -0.000  -0.000  -0.015 -63.492   0.002  -0.013 -55.416
 -0.020   0.006  -0.006  -0.010   0.002 -63.473  -0.008   0.002
  0.043   0.015  -0.056   8.861  -0.006  -0.006   5.242  -0.003
  0.001  -0.002   0.007  -0.006   8.846  -0.001  -0.003   5.240
 -0.024  -0.004   0.011  -0.006  -0.001   8.857   0.001  -0.002
 -0.015   0.001  -0.038  -0.020  -0.002   0.019  -0.015  -0.002
 -0.020   0.002  -0.014   0.008   0.022  -0.002   0.009   0.019
 -0.023   0.002  -0.024  -0.011   0.006   0.011  -0.007   0.005
  0.004   0.001   0.005  -0.002  -0.021   0.007  -0.002  -0.018
 -0.015  -0.000  -0.021  -0.021  -0.001  -0.020  -0.016  -0.001
 -0.007  -0.010   0.063   0.030  -0.003  -0.025   0.024  -0.002
  0.009  -0.005   0.023   0.001  -0.017  -0.003  -0.000  -0.018
  0.007  -0.007   0.039   0.020  -0.008  -0.014   0.017  -0.006
  0.002   0.001  -0.012  -0.003   0.015  -0.004  -0.002   0.014
 -0.001  -0.006   0.038   0.026  -0.002   0.010   0.025  -0.002
  0.017   0.028  -0.012  -0.036   0.007   0.035  -0.034   0.007
 -0.001   0.011  -0.007  -0.011   0.018   0.007  -0.012   0.016
  0.003   0.018  -0.010  -0.030   0.007   0.016  -0.029   0.007
 -0.006  -0.006   0.003   0.007  -0.010  -0.002   0.007  -0.008
  0.011   0.018  -0.010  -0.035   0.005  -0.002  -0.033   0.005
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.005  -0.003  -0.000
 -0.004  -0.000   0.010  -0.001  -0.004  -0.002  -0.001  -0.002
  0.006   0.001  -0.016  -0.002  -0.004  -0.001  -0.000  -0.003
 -0.003  -0.001   0.009   0.000  -0.005   0.000  -0.000  -0.003
 -0.003  -0.000   0.008  -0.001   0.003  -0.002  -0.001   0.002
 -0.003  -0.000   0.007   0.001  -0.003   0.002   0.001  -0.002
 -0.007  -0.000   0.022  -0.002   0.002  -0.001  -0.003   0.001
  0.001   0.001  -0.001   0.015   0.001   0.019   0.015   0.001
  0.005   0.005  -0.001   0.011   0.012   0.003   0.009   0.013
 -0.008  -0.008   0.000  -0.004   0.019   0.009  -0.000   0.018
  0.005   0.005  -0.001   0.005   0.017  -0.005   0.003   0.017
  0.004   0.004   0.000   0.009  -0.009   0.004   0.007  -0.008
  0.004   0.004  -0.000  -0.002   0.010  -0.010  -0.002   0.011
  0.008   0.010   0.001   0.024  -0.009  -0.008   0.017  -0.007
 pseudopotential strength for first ion, spin component:           2
-79.936  15.893 -16.230  -0.002   0.012  -0.012  -0.003   0.010
 15.893   3.756  -6.495   0.001  -0.003   0.000   0.002  -0.002
-16.230  -6.495  15.889  -0.033   0.007   0.016  -0.020   0.004
 -0.002   0.001  -0.033 -72.719  -0.006   0.012 -63.405  -0.009
  0.012  -0.003   0.007  -0.006 -72.724   0.002  -0.009 -63.424
 -0.012   0.000   0.016   0.012   0.002 -72.714   0.002   0.004
 -0.003   0.002  -0.020 -63.405  -0.009   0.002 -55.335  -0.010
  0.010  -0.002   0.004  -0.009 -63.424   0.004  -0.010 -55.362
 -0.010  -0.001   0.008   0.002   0.004 -63.412  -0.005   0.004
 -0.013  -0.004   0.040   8.778   0.029   0.086   5.162   0.032
  0.011   0.002  -0.006   0.029   8.916  -0.015   0.032   5.316
  0.007   0.006  -0.034   0.086  -0.015   8.883   0.095  -0.017
  0.007  -0.045   0.051  -0.005  -0.005   0.012  -0.005  -0.004
 -0.009  -0.016   0.019   0.015   0.023  -0.005   0.013   0.023
 -0.008  -0.026   0.031  -0.000   0.004   0.005  -0.001   0.002
  0.004   0.008  -0.009  -0.005  -0.020   0.008  -0.004  -0.019
 -0.001  -0.027   0.032  -0.011  -0.003  -0.025  -0.012  -0.003
 -0.073   0.022   0.098   0.001   0.002  -0.007   0.001   0.001
 -0.017   0.007   0.035  -0.010  -0.010   0.002  -0.008  -0.008
 -0.034   0.013   0.060  -0.000  -0.006  -0.003   0.000  -0.006
  0.010  -0.004  -0.019   0.002   0.010  -0.007   0.001   0.007
 -0.040   0.014   0.059   0.003   0.001   0.013   0.003   0.001
  0.132   0.056  -0.025   0.022  -0.000  -0.025   0.022   0.000
  0.042   0.021  -0.011   0.009  -0.024  -0.000   0.008  -0.026
  0.074   0.036  -0.018   0.017   0.010  -0.010   0.016   0.010
 -0.022  -0.011   0.006  -0.000   0.013   0.008   0.000   0.015
  0.079   0.036  -0.017   0.029  -0.000   0.008   0.030   0.000
 -0.001  -0.000   0.003  -0.013   0.000  -0.018  -0.010   0.000
 -0.002  -0.001   0.002   0.012  -0.017  -0.012   0.009  -0.012
  0.003   0.002  -0.002  -0.029  -0.006   0.013  -0.021  -0.005
 -0.002  -0.001   0.002   0.013  -0.016  -0.007   0.010  -0.012
 -0.001  -0.001   0.000   0.013   0.003  -0.013   0.009   0.002
 -0.002  -0.001   0.002   0.013  -0.011   0.000   0.009  -0.008
 -0.003  -0.002  -0.002   0.044  -0.005  -0.026   0.031  -0.003
  0.001   0.002   0.001   0.013  -0.001   0.008   0.019  -0.001
  0.005   0.001   0.003  -0.028   0.014   0.022  -0.029   0.022
 -0.007  -0.001  -0.005   0.055   0.003  -0.026   0.060   0.006
  0.005   0.001   0.002  -0.029   0.019   0.015  -0.030   0.025
  0.003  -0.000   0.002  -0.026  -0.000   0.022  -0.028  -0.003
  0.003   0.001   0.002  -0.025   0.013   0.005  -0.027   0.017
  0.006  -0.003   0.007  -0.082   0.014   0.050  -0.090   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.005   1.112  -0.001  -0.133   0.002   0.019   0.142  -0.002  -0.019  -0.005   0.000   0.001   0.206   0.084   0.133  -0.045
  0.005  -0.001   0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.133   0.002   2.528  -0.096  -0.279  -0.580   0.102   0.298   0.016  -0.003  -0.007   0.059   0.051   0.061  -0.030
  0.000   0.002  -0.000  -0.096   2.037   0.047   0.102  -0.057  -0.050  -0.003   0.003   0.001  -0.038   0.037  -0.036  -0.040
  0.000   0.019  -0.001  -0.279   0.047   2.181   0.298  -0.050  -0.211  -0.007   0.001   0.007  -0.055  -0.028  -0.015   0.009
  0.000   0.142  -0.002  -0.580   0.102   0.298   0.640  -0.109  -0.318  -0.017   0.003   0.008  -0.064  -0.056  -0.066   0.033
 -0.000  -0.002   0.000   0.102  -0.057  -0.050  -0.109   0.084   0.052   0.003  -0.002  -0.001   0.041  -0.040   0.040   0.044
 -0.000  -0.019   0.001   0.298  -0.050  -0.211  -0.318   0.052   0.248   0.008  -0.001  -0.006   0.059   0.031   0.016  -0.010
  0.000  -0.005   0.000   0.016  -0.003  -0.007  -0.017   0.003   0.008   0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.000  -0.000  -0.003   0.003   0.001   0.003  -0.002  -0.001  -0.000   0.000   0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.001  -0.000  -0.007   0.001   0.007   0.008  -0.001  -0.006  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.206  -0.000   0.059  -0.038  -0.055  -0.064   0.041   0.059   0.002  -0.001  -0.001   1.952  -0.016  -0.032   0.008
  0.000   0.084  -0.000   0.051   0.037  -0.028  -0.056  -0.040   0.031   0.002   0.002  -0.001  -0.016   1.992  -0.013   0.004
  0.000   0.133  -0.000   0.061  -0.036  -0.015  -0.066   0.040   0.016   0.002  -0.001  -0.000  -0.032  -0.013   1.977   0.003
 -0.000  -0.045   0.000  -0.030  -0.040   0.009   0.033   0.044  -0.010  -0.001  -0.002   0.000   0.008   0.004   0.003   2.000
  0.000   0.135  -0.000   0.039  -0.027  -0.061  -0.043   0.029   0.066   0.001  -0.001  -0.002  -0.035  -0.010  -0.020   0.004
  0.001  -0.014  -0.000  -0.037   0.007   0.024   0.041  -0.008  -0.026  -0.001   0.000   0.001  -0.009  -0.001   0.000   0.001
  0.000  -0.004  -0.000  -0.012   0.006   0.006   0.013  -0.007  -0.007  -0.000   0.000   0.000  -0.001  -0.009   0.001   0.000
  0.000  -0.008  -0.000  -0.023   0.004   0.013   0.025  -0.004  -0.014  -0.001   0.000   0.000   0.000   0.001  -0.008   0.000
 -0.000   0.003   0.000   0.007  -0.005  -0.003  -0.007   0.006   0.004   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.008
  0.000  -0.008  -0.000  -0.024   0.005   0.007   0.027  -0.005  -0.007  -0.001   0.000   0.000   0.003  -0.001  -0.001  -0.000
  0.000  -0.002  -0.000  -0.005   0.001   0.004   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.003   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.004  -0.000   0.007  -0.002   0.000  -0.003   0.000  -0.000   0.000   0.004   0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008   0.007   0.005   0.006  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.004   0.001  -0.005
 -0.001  -0.000   0.000   0.015  -0.001  -0.007  -0.012   0.002   0.006   0.000  -0.000  -0.000  -0.000  -0.000  -0.006   0.001
  0.001   0.000  -0.000  -0.007   0.006   0.004   0.006  -0.003  -0.003  -0.000   0.000   0.000  -0.001   0.003   0.002  -0.003
  0.000  -0.000  -0.000  -0.007   0.000   0.006   0.006  -0.001  -0.004  -0.000   0.000   0.000  -0.000   0.001   0.005   0.001
  0.000   0.000  -0.000  -0.006   0.004   0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.005   0.001   0.005
  0.001  -0.002  -0.000  -0.025   0.004   0.014   0.021  -0.004  -0.011  -0.001   0.000   0.000   0.004  -0.001  -0.001   0.001
  0.000   0.000   0.000   0.001  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001   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   0.002   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  -0.001   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  -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.703  -0.001  -0.382   0.058   0.186   0.417  -0.063  -0.203  -0.012   0.002   0.006  -0.197  -0.072  -0.122   0.034
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.382   0.001   0.189  -0.029  -0.086  -0.213   0.033   0.099   0.005  -0.001  -0.002   0.090   0.033   0.072  -0.012
  0.000   0.058  -0.000  -0.029   0.010   0.013   0.033  -0.008  -0.016  -0.001   0.000   0.000  -0.012  -0.056   0.002   0.028
  0.000   0.186  -0.000  -0.086   0.013   0.050   0.099  -0.016  -0.055  -0.002   0.000   0.002  -0.084  -0.011  -0.033   0.013
  0.000   0.417  -0.001  -0.213   0.033   0.099   0.240  -0.039  -0.115  -0.007   0.001   0.003  -0.098  -0.036  -0.079   0.013
 -0.000  -0.063   0.000   0.033  -0.008  -0.016  -0.039   0.006   0.018   0.001  -0.000  -0.001   0.013   0.061  -0.002  -0.031
 -0.000  -0.203   0.001   0.099  -0.016  -0.055  -0.115   0.018   0.060   0.003  -0.001  -0.002   0.092   0.013   0.036  -0.014
 -0.000  -0.012   0.000   0.005  -0.001  -0.002  -0.007   0.001   0.003   0.000  -0.000  -0.000   0.003   0.001   0.003  -0.000
  0.000   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.001
  0.000   0.006  -0.000  -0.002   0.000   0.002   0.003  -0.001  -0.002  -0.000   0.000   0.000  -0.003  -0.000  -0.001   0.000
 -0.001  -0.197   0.001   0.090  -0.012  -0.084  -0.098   0.013   0.092   0.003  -0.000  -0.003   0.042   0.017   0.030  -0.008
 -0.000  -0.072   0.001   0.033  -0.056  -0.011  -0.036   0.061   0.013   0.001  -0.002  -0.000   0.017   0.002   0.011  -0.003
 -0.000  -0.122   0.001   0.072   0.002  -0.033  -0.079  -0.002   0.036   0.003   0.000  -0.001   0.030   0.011   0.014  -0.006
  0.000   0.034  -0.000  -0.012   0.028   0.013   0.013  -0.031  -0.014  -0.000   0.001   0.000  -0.008  -0.003  -0.006  -0.002
 -0.000  -0.117   0.001   0.093  -0.007   0.011  -0.102   0.008  -0.012   0.004  -0.000   0.001   0.029   0.010   0.017  -0.005
 -0.001   0.014  -0.000  -0.007   0.001   0.004   0.007  -0.001  -0.004  -0.000   0.000   0.000   0.003  -0.002  -0.001   0.000
 -0.000   0.005  -0.000  -0.002   0.001   0.001   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.002   0.008  -0.002  -0.002
 -0.000   0.008  -0.000  -0.004   0.000   0.002   0.004  -0.000  -0.002  -0.000   0.000   0.000  -0.001  -0.002   0.003   0.001
  0.000  -0.002   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.005
 -0.000   0.007  -0.000  -0.004   0.001   0.001   0.004  -0.001  -0.001  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001
  0.001   0.002  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.002  -0.003  -0.001   0.004
 -0.001  -0.004   0.000  -0.001  -0.002  -0.000  -0.003   0.001   0.001   0.000  -0.000  -0.000   0.003  -0.000   0.006  -0.000
  0.000   0.002  -0.000  -0.001  -0.003   0.000   0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.004  -0.001   0.002
  0.000   0.002  -0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.002  -0.000  -0.003  -0.001
  0.000   0.002  -0.000   0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.005  -0.000  -0.002
  0.001   0.005  -0.000   0.001   0.001  -0.001   0.004  -0.001  -0.002  -0.000   0.000   0.000  -0.008  -0.001  -0.002   0.001
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0048
    FORNL :  cpu time      0.2764: real time      0.2772
    STRESS:  cpu time      2.8194: real time      2.8269
    FORCOR:  cpu time      0.4282: real time      0.4292
    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   965.52960   965.52960   965.52960
  Ewald   -1105.86840  -203.52745 -2608.12125  1055.48773   161.48487   468.19997
  Hartree 22049.89101 22803.48244 20692.76063  1020.91344   133.33474   420.41139
  E(xc)   -4580.76926 -4580.87738 -4580.01018     0.27511    -0.17484     0.29679
  Local  -36303.48687-37954.61301-33447.56884 -2084.14027  -290.86111  -886.31252
  n-local   426.69611   429.43448   415.92698    -1.52871     9.56412     1.68263
  augment  3760.48504  3759.23258  3762.09283     2.15768    -0.30503     0.47016
  Kinetic 14786.78720 14779.98063 14798.24837     6.58712   -12.86640    -4.57463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73557    -1.35811    -1.14186    -0.24791     0.17634     0.17379
  in kB      -0.49711    -0.91782    -0.77168    -0.16754     0.11917     0.11745
  external pressure =       -0.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.76
      direct lattice vectors                 reciprocal lattice vectors
    13.755501514  0.082908938  0.009134386     0.072446338  0.041817246 -0.000299490
    -6.810686905 11.799577659  0.055160835    -0.000508745  0.084457312 -0.000462513
     0.014113330  0.079799178 14.556217243    -0.000043534 -0.000346293  0.068701108

  length of vectors
    13.755754404 13.624189215 14.556442818     0.083649529  0.084460111  0.068701994


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E+04 -.837E+03 0.438E+03   -.123E+04 0.843E+03 -.438E+03   0.291E+01 -.700E+01 -.280E+00
   -.196E+03 0.156E+03 -.206E+03   0.199E+03 -.150E+03 0.207E+03   -.375E+01 -.576E+01 -.169E+01
   -.246E+03 0.154E+03 -.167E+03   0.252E+03 -.146E+03 0.169E+03   -.569E+01 -.799E+01 -.255E+01
   0.259E+03 -.179E+03 0.104E+03   -.264E+03 0.171E+03 -.106E+03   0.522E+01 0.845E+01 0.207E+01
   -.145E+02 -.211E+03 0.279E+03   0.125E+02 0.206E+03 -.281E+03   0.201E+01 0.502E+01 0.261E+01
   0.277E+03 -.161E+03 0.179E+03   -.280E+03 0.153E+03 -.178E+03   0.310E+01 0.780E+01 -.163E+01
   0.102E+03 0.171E+03 0.405E+03   -.103E+03 -.176E+03 -.405E+03   0.141E+01 0.577E+01 0.175E-01
   -.302E+03 0.879E+02 -.260E+03   0.305E+03 -.822E+02 0.257E+03   -.280E+01 -.571E+01 0.251E+01
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 -----------------------------------------------------------------------------------------------
   0.111E+02 -.385E+01 0.353E+01   -.682E-12 0.131E-11 0.533E-12   -.114E+02 0.391E+01 -.348E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23106      6.27738      4.45354        -0.059236     -0.139282      0.186574
      1.53764      5.25771     11.29331        -0.001752      0.033610     -0.019601
      8.42858      1.31492      6.40022         0.013452      0.033045     -0.034690
     -1.48033     10.66181      8.21533        -0.040176     -0.008137      0.011722
      5.44121      6.71079      3.31366         0.020290     -0.018256     -0.026790
     -3.00202      8.00980      8.10562         0.013255      0.029551      0.011257
      3.85329      4.13378      3.32967         0.042093      0.030430      0.013416
      3.19076      7.87877     11.26193        -0.008306     -0.033843     -0.010604
      9.95393      3.95310      6.53045        -0.028224     -0.029482      0.018493
     -3.66162     11.86016     13.07694        -0.015464      0.000485      0.018283
     -1.52379      2.75831     12.98939         0.009025     -0.013434     -0.001934
      5.38430      9.18330     13.16931         0.025274      0.021406      0.036749
     -5.23309      9.16598      1.63908        -0.031796     -0.009222      0.001489
      1.57492      2.76015      1.50382        -0.032489     -0.042043      0.012375
     10.62400      0.11300      1.54019        -0.000312     -0.026479     -0.024177
     -1.50999      5.27597      8.15388        -0.026872     -0.002723     -0.015538
      3.16768      7.85228      8.20541         0.015987     -0.002473     -0.052933
     10.00736      3.93240      3.36888         0.005859      0.045673     -0.052607
      5.34633      1.37708      3.37743        -0.039041      0.044356      0.025901
      1.65930     10.63821     11.22045         0.011988     -0.011911      0.027054
     -3.04161      8.03931     11.25519         0.015929      0.007148      0.021718
      8.47198      6.68828      6.46853         0.004814     -0.013191      0.009735
      3.81299      4.13666      6.42801         0.006941      0.060183     -0.075432
     -1.48893      2.69328      1.63110         0.003925     -0.014774     -0.008378
     -1.42671     10.73010     11.34590        -0.038305     -0.031190      0.008508
     -1.47811      5.30518     11.35506        -0.033120     -0.029065      0.120174
      5.37957      1.32312      6.44560        -0.004613     -0.087937     -0.101198
      5.46111      9.20084      1.71183         0.092283     -0.026055      0.008964
      5.43325      6.75814      6.48095        -0.051886     -0.073194     -0.035187
     -3.68688     11.81291      1.58280         0.008224      0.020469      0.005381
      1.53196      5.17217      8.16776         0.057124     -0.000477      0.010690
      1.58031     10.63933      8.13953         0.016996     -0.047147      0.007983
      8.39883      1.25676      3.25554         0.124592     -0.006531     -0.004831
      8.46654      9.29147     13.00369         0.000226      0.011292      0.032260
      8.45429      6.66846      3.26031        -0.010373      0.044714     -0.077984
     10.65155      0.17316     13.04454         0.009773      0.040217      0.042781
      1.53956      2.80023     12.94639        -0.008724      0.032581      0.048420
     11.77680      1.35045      1.94173         0.015008      0.035835      0.010372
     -1.89295      9.32883     11.67290         0.000675      0.019433     -0.007552
      0.01458      5.49755     11.82984         0.015159     -0.007464     -0.016226
     -1.80911      6.94874      7.94800         0.016372     -0.009062      0.010961
      1.97175      6.60378      7.91011        -0.012065     -0.016292      0.019852
      6.86397      1.59369      6.83050         0.041205      0.007010      0.006886
      4.90086     10.87542     13.13527         0.008654     -0.019839      0.011424
      6.87130      9.58973      2.14068        -0.012781     -0.027751     -0.002709
     -4.80971     10.62956     12.65319         0.005609     -0.004775     -0.009269
      8.87150      2.65055      2.91136        -0.008955     -0.005748     -0.001612
      5.01803      5.33436      6.84733        -0.001122      0.018262     -0.030191
      5.02543      3.04499      3.46248         0.000346     -0.039941      0.043868
      2.01785      8.98441     11.26489        -0.019075      0.029084     -0.025926
      0.08183     10.38971      7.79444        -0.007934      0.012625     -0.001398
      8.76367      5.01537      6.70380        -0.005789      0.023366     -0.017441
      0.13080      2.45386     12.48517        -0.042276      0.008803     -0.004098
      2.00685      1.05360      1.50171        -0.024013      0.023125     -0.018680
      6.96494      6.47456      2.77867         0.089777      0.030715     -0.009750
     11.39718      3.80347      2.33843        -0.010566      0.002529      0.010105
     -2.29315     11.78652     12.00203        -0.000019     -0.001883      0.002519
     -2.08385      4.17849     12.17708         0.039499      0.037122     -0.027837
     11.19278      4.21583      7.48622         0.006530      0.022582      0.013460
      4.42437      7.77286      6.98429        -0.040752     -0.000563      0.022487
      4.86718      0.27268      7.45784         0.006003     -0.013233      0.026055
      4.32596      8.17166     12.33483         0.009623      0.010928      0.015363
      4.92185      8.12220      2.69720        -0.027564      0.052139     -0.015982
      4.26288      0.43818      2.43476        -0.016003      0.009808     -0.011123
     -4.22492      7.74520      7.13063        -0.017607     -0.016903     -0.015871
      2.10795      3.90933     12.01569         0.004564     -0.002813     -0.001731
      2.68924      3.70775      2.34563         0.017352     -0.004130     -0.014352
      2.70115     11.64504     12.15388        -0.011579     -0.019754     -0.013451
      9.04969      7.81114      2.45475        -0.013657     -0.033515      0.021161
      2.07544     11.68857      7.11524        -0.023992      0.018986     -0.010138
      2.52322      4.16701      7.59659         0.004097      0.034488     -0.030277
     -4.42441      8.17298     12.29856         0.009482      0.004880     -0.001428
      9.27672      0.18682      2.63973        -0.026890      0.022483      0.013475
     -0.05356      2.83870      2.11341         0.009781     -0.005739     -0.004671
      0.01510     10.94977     11.73490         0.038354     -0.004677     -0.000987
     -2.19584      6.58515     11.69352         0.001602      0.007689     -0.015064
      0.14819      4.91178      7.64332        -0.011255      0.000606     -0.007572
      2.34599      9.38028      7.89435        -0.000133      0.004536      0.011063
      4.58396      2.57446      6.65371        -0.040872      0.030277     -0.023243
      7.02162      9.13741     12.56407        -0.013898      0.002382     -0.000244
      4.52249     10.36782      1.86306        -0.040323      0.052865     -0.002944
      2.45933      1.62007     12.76135         0.042367     -0.046988      0.003850
      9.18342      5.39688      2.91318         0.007784     -0.027210      0.015333
      6.81607      7.06229      6.98485         0.041865      0.015341     -0.006183
      6.96613      1.03825      2.83014        -0.062827      0.011823     -0.021017
     -2.38146      9.50122      7.68594         0.002151     -0.001050      0.007159
      2.47299      6.45552     11.68980         0.003197      0.010828     -0.020539
      4.54284      5.52275      2.78081        -0.028503     -0.072865     -0.014162
     11.28590      1.46939     12.55259         0.003790     -0.007266      0.005099
     -4.23895     10.49649      2.11556         0.003468     -0.001499      0.010988
      9.33463      2.46117      6.95537        -0.006592      0.019470     -0.004249
     -1.56860      2.94825      0.12819         0.004297     -0.017349      0.022212
     -1.55003     10.97503      9.80023         0.003871     -0.011666     -0.008877
     -1.46461      4.95106      9.89799         0.007895     -0.011532     -0.059656
      3.78667      7.71533      9.77858         0.007514     -0.003555     -0.024469
      5.30049      0.75314      5.05031         0.023275     -0.004147      0.028916
      5.44276      8.62160      0.31299         0.007462     -0.004409     -0.026356
     -3.13547     11.61345      0.16461        -0.000421     -0.021115     -0.020211
     10.40684      3.80481      4.99929        -0.000328     -0.015123      0.012111
      5.45550      6.87519      4.91847        -0.004389     -0.009910      0.050463
     -3.47721      8.15386      9.63117         0.010146      0.009093     -0.005286
      1.52573      4.91277      9.71234         0.002902     -0.007145     -0.009299
      3.25628      4.46177      4.81990        -0.017932      0.018952      0.033050
     10.08176      0.37135     14.45823         0.009762      0.009393     -0.005152
      8.58925      9.07042     14.50939        -0.000007      0.025369     -0.017831
      8.48069      1.04753      4.80638        -0.019984      0.024122      0.036947
      1.70174     11.21118      9.53097        -0.011362      0.008681     -0.021351
      1.55297      3.32852     14.36628        -0.010346      0.011059     -0.029942
      8.43231      6.99864      4.72398         0.003014      0.021910      0.033129
 -----------------------------------------------------------------------------------
    total drift:                               -0.327838      0.053097      0.048168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.88376548 eV

  energy  without entropy=    -1008.88376548  energy(sigma->0) =    -1008.88376548
 
 d Force = 0.7653733E-04[ 0.696E-04, 0.835E-04]  d Energy = 0.6987152E-04 0.667E-05
 d Force =-0.1546532E+00[-0.155E+00,-0.155E+00]  d Ewald  =-0.1641786E+00 0.953E-02


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


    POTLOK:  cpu time      2.3254: real time      2.3312


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


 stress matrix after NEB project (eV)
     -0.73557     -0.24530      0.17379
     -0.24791     -1.35811      0.17766
      0.17362      0.17634     -1.14186
  FORCES: max atom, RMS     0.240246    0.052299
  FORCE total and by dimension    0.546015    0.186574
  Stress total and by dimension    1.983435    1.358108


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


 writing wavefunctions
     LOOP+:  cpu time     43.3916: real time     43.5166
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56535. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7085. 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):     2811.901
                            User time (sec):     2761.331
                          System time (sec):       50.570
                         Elapsed time (sec):     2822.795
  
                   Maximum memory used (kb):      369324.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3339753
                          Major page faults:            0
                 Voluntary context switches:        41343
