 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.28  18:09:34
 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  0.698  0.340  0.351-  52 2.04
   2  0.328  0.437  0.773-  87 1.57 102 1.62  66 1.63  40 1.63   8 3.09
   3  0.664  0.103  0.438-  91 1.57 106 1.62  43 1.64  70 1.64   9 3.04
   4  0.335  0.898  0.560-  86 1.57  93 1.62  61 1.63  51 1.64   6 3.05
   5  0.672  0.562  0.224-  88 1.57 100 1.62  63 1.63  55 1.63   7 3.09
   6  0.116  0.673  0.555-  65 1.59 101 1.60  41 1.61  86 1.67   4 3.05
   7  0.443  0.342  0.226-  67 1.59  49 1.60 103 1.61  88 1.65   5 3.09
   8  0.556  0.658  0.768-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.09
   9  0.882  0.327  0.443-  59 1.58  99 1.60  52 1.65  91 1.66   3 3.04
  10  0.227  0.997  0.895-  82 1.72  98 1.74  46 1.74  57 1.74
  11  0.001  0.227  0.891-  92 1.71  89 1.72  58 1.73  53 1.75
  12  0.771  0.767  0.897-  62 1.68  80 1.74  44 1.76  97 1.77
  13  1.000  0.772  0.108- 105 1.71  90 1.72  69 1.73  45 1.75
  14  0.230  0.233  0.103-  67 1.68  74 1.74  54 1.76 108 1.77
  15  0.772  0.002  0.104-  81 1.72  38 1.73 104 1.74  73 1.74
  16  0.110  0.446  0.559-  59 1.70  41 1.71  94 1.77  77 1.77
  17  0.554  0.659  0.559-  95 1.70  60 1.75  78 1.76  42 1.76
  18  0.889  0.324  0.230-  99 1.70  56 1.74  83 1.74  47 1.77
  19  0.441  0.109  0.230-  49 1.68  64 1.73  85 1.75  96 1.79
  20  0.561  0.892  0.766-  50 1.69  68 1.72  75 1.75 107 1.78
  21  0.112  0.675  0.770- 101 1.69  72 1.73  76 1.74  39 1.77
  22  0.890  0.560  0.437-  65 1.68  84 1.76  52 1.76 109 1.77
  23  0.447  0.341  0.439- 103 1.69  71 1.75  79 1.76  48 1.76
  24  0.003  0.226  0.111-  74 1.52  56 1.52  92 1.53  38 1.54
  25  0.342  0.902  0.775-  75 1.51  39 1.51  57 1.52  93 1.57
  26  0.111  0.443  0.778-  94 1.50  76 1.51  58 1.52  40 1.57
  27  0.444  0.107  0.445-  79 1.50  96 1.51  61 1.55  43 1.56
  28  0.777  0.770  0.111-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.674  0.570  0.439-  84 1.51  60 1.52  48 1.52 100 1.56
  30  0.228  0.996  0.107-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.324  0.431  0.558-  77 1.51  71 1.52  42 1.52 102 1.57
  32  0.557  0.895  0.555-  78 1.50 107 1.51  70 1.54  51 1.56
  33  0.660  0.095  0.224-  85 1.50  47 1.52  73 1.52 106 1.57
  34  0.997  0.773  0.889-  72 1.52  80 1.52 105 1.52  46 1.54
  35  0.891  0.558  0.219- 109 1.51  83 1.51  69 1.52  55 1.57
  36  0.775  0.002  0.894-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.224  0.228  0.887-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.906  0.108  0.134-  24 1.54  15 1.73
  39  0.249  0.783  0.798-  25 1.51  21 1.77
  40  0.227  0.458  0.809-  26 1.57   2 1.63
  41  0.164  0.588  0.546-   6 1.61  16 1.71
  42  0.415  0.552  0.538-  31 1.52  17 1.76
  43  0.559  0.118  0.472-  27 1.56   3 1.64
  44  0.809  0.911  0.895-  36 1.53  12 1.76
  45  0.892  0.797  0.145-  28 1.52  13 1.75
  46  0.092  0.893  0.866-  34 1.54  10 1.74
  47  0.756  0.211  0.198-  33 1.52  18 1.77
  48  0.583  0.451  0.464-  29 1.52  23 1.76
  49  0.474  0.244  0.214-   7 1.60  19 1.68
  50  0.516  0.752  0.767-   8 1.61  20 1.69
  51  0.438  0.877  0.530-  32 1.56   4 1.64
  52  0.829  0.411  0.440-   9 1.65  22 1.76   1 2.04
  53  0.107  0.201  0.855-  37 1.52  11 1.75
  54  0.202  0.093  0.111-  30 1.53  14 1.76
  55  0.775  0.544  0.187-  35 1.57   5 1.63
  56  0.986  0.316  0.157-  24 1.52  18 1.74
  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  0.981  0.363  0.514-   9 1.58  16 1.70
  60  0.644  0.656  0.475-  29 1.52  17 1.75
  61  0.358  0.016  0.511-  27 1.55   4 1.63
  62  0.652  0.684  0.841-   8 1.59  12 1.68
  63  0.687  0.677  0.175-  28 1.56   5 1.63
  64  0.324  0.015  0.169-  30 1.52  19 1.73
  65  0.013  0.643  0.488-   6 1.59  22 1.68
  66  0.312  0.323  0.824-  37 1.56   2 1.63
  67  0.346  0.328  0.158-   7 1.59  14 1.68
  68  0.678  0.974  0.830-  36 1.52  20 1.72
  69  0.982  0.650  0.160-  35 1.52  13 1.73
  70  0.641  0.984  0.486-  32 1.54   3 1.64
  71  0.355  0.347  0.520-  31 1.52  23 1.75
  72  0.018  0.685  0.843-  34 1.52  21 1.73
  73  0.674  0.003  0.179-  33 1.52  15 1.74
  74  0.111  0.234  0.144-  24 1.52  14 1.74
  75  0.456  0.919  0.802-  25 1.51  20 1.75
  76  0.113  0.551  0.800-  26 1.51  21 1.74
  77  0.212  0.409  0.523-  31 1.51  16 1.77
  78  0.556  0.787  0.539-  32 1.50  17 1.76
  79  0.445  0.215  0.467-  27 1.50  23 1.76
  80  0.887  0.761  0.855-  34 1.52  12 1.74
  81  0.761  0.872  0.123-  28 1.51  15 1.72
  82  0.241  0.128  0.873-  37 1.51  10 1.72
  83  0.888  0.448  0.200-  35 1.51  18 1.74
  84  0.787  0.592  0.474-  29 1.51  22 1.76
  85  0.547  0.081  0.197-  33 1.50  19 1.75
  86  0.220  0.801  0.525-   4 1.57   6 1.67
  87  0.446  0.538  0.800-   2 1.57   8 1.65
  88  0.556  0.462  0.196-   5 1.57   7 1.65
  89  0.874  0.113  0.861-  36 1.52  11 1.72
  90  0.125  0.887  0.139-  30 1.52  13 1.72
  91  0.778  0.201  0.475-   3 1.57   9 1.66
  92  0.008  0.247  0.007-  24 1.53  11 1.71
  93  0.343  0.923  0.669-  25 1.57   4 1.62
  94  0.096  0.413  0.678-  26 1.50  16 1.77
  95  0.593  0.644  0.666-   8 1.61  17 1.70
  96  0.414  0.066  0.348-  27 1.51  19 1.79
  97  0.756  0.727  0.014-  28 1.51  12 1.77
  98  0.258  0.983  0.008-  30 1.54  10 1.74
  99  0.918  0.314  0.341-   9 1.60  18 1.70
 100  0.684  0.588  0.333-  29 1.56   5 1.62
 101  0.084  0.685  0.659-   6 1.60  21 1.69
 102  0.314  0.410  0.664-  31 1.57   2 1.62
 103  0.412  0.352  0.330-   7 1.61  23 1.69
 104  0.741  0.017  0.992-  36 1.54  15 1.74
 105  0.992  0.753  0.992-  34 1.52  13 1.71
 106  0.659  0.074  0.330-  33 1.57   3 1.62
 107  0.589  0.942  0.650-  32 1.51  20 1.78
 108  0.244  0.269  0.985-  37 1.51  14 1.77
 109  0.908  0.593  0.318-  35 1.51  22 1.77
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7334048520
 B/A-ratio  =     0.9990103268
 C/A-ratio  =     1.0619434696
 COS(alpha) =     0.0021933152
 COS(beta)  =     0.0092534832
 COS(gamma) =     0.5061657165
  
  Lattice vectors:
  
 A1 = (  -6.9032596563, -11.8721483242,  -0.0592377828)
 A2 = ( -13.7196947446,  -0.0556137595,  -0.0126233662)
 A3 = (  -0.0182745221,  -0.0727165781, -14.5839068649)


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 :    2369.8051

  direct lattice vectors                    reciprocal lattice vectors
    13.719694745  0.055613759  0.012623366     0.072718152  0.041949064 -0.000300282
    -6.816435088 11.816534565  0.046614417    -0.000341863  0.084431634 -0.000420555
     0.018274522  0.072716578 14.583906865    -0.000061850 -0.000306178  0.068570336

  length of vectors
    13.719813269 13.641717243 14.584099599     0.083950841  0.084433373  0.068571047

  position of ions in fractional coordinates (direct lattice)
     0.698486087  0.339920970  0.350736966
     0.328072443  0.437055540  0.772996700
     0.664320828  0.102711449  0.437766874
     0.334938167  0.898427365  0.560347184
     0.672490180  0.562091367  0.223960790
     0.115630701  0.673429777  0.555133896
     0.443126751  0.342401604  0.225671156
     0.556272591  0.658455184  0.768003781
     0.882439807  0.326568608  0.442562808
     0.226790784  0.997298077  0.894744776
     0.000644814  0.227448216  0.891172428
     0.771243212  0.767414281  0.897292226
     0.999737896  0.772371084  0.108303495
     0.229895628  0.232851170  0.103363742
     0.772463568  0.001781413  0.104475132
     0.110360611  0.445729948  0.559027736
     0.554060102  0.658650354  0.559106229
     0.889010985  0.324144199  0.229520608
     0.441334364  0.109024693  0.230003736
     0.561322543  0.891813678  0.765750781
     0.112115999  0.674798908  0.770419608
     0.889801124  0.559552808  0.436659500
     0.446532756  0.341320982  0.439202921
     0.002742380  0.226360203  0.110653703
     0.341857558  0.901618160  0.775306326
     0.111097792  0.442914248  0.777762057
     0.444155623  0.107155278  0.444531345
     0.776753531  0.770401853  0.111379332
     0.673989934  0.570059684  0.439107262
     0.228060361  0.996114068  0.106752868
     0.324191962  0.431167052  0.558248062
     0.556897307  0.895371012  0.554888516
     0.659571160  0.095377013  0.223688976
     0.996879708  0.772822896  0.888821029
     0.890665499  0.557948237  0.219121875
     0.775321300  0.002217044  0.894359202
     0.223610696  0.228068126  0.887354750
     0.905626680  0.107638944  0.133587869
     0.249336094  0.783129216  0.797814434
     0.227451689  0.458193700  0.809349457
     0.164356895  0.588436176  0.546360349
     0.415242799  0.552281191  0.538090823
     0.558763370  0.118232173  0.471704018
     0.808964257  0.910973367  0.895265834
     0.892480992  0.797335210  0.144768287
     0.092366707  0.892608999  0.866166507
     0.756054453  0.211198437  0.198201855
     0.583057172  0.450514167  0.463578552
     0.473911268  0.244150654  0.213606213
     0.516491639  0.751537711  0.766829744
     0.438262649  0.876876173  0.530439500
     0.829058664  0.411333427  0.440188428
     0.107167248  0.200631301  0.855340874
     0.202357633  0.092799166  0.111065649
     0.775067821  0.544073912  0.187142227
     0.985603433  0.315954545  0.157381560
     0.323110936  0.990554387  0.820734676
     0.020083054  0.348154621  0.835142556
     0.981050869  0.362730795  0.513834906
     0.644269366  0.656003283  0.475286456
     0.357912524  0.016005017  0.511234846
     0.651619277  0.684049802  0.840983864
     0.687496929  0.676892169  0.175170185
     0.324135992  0.014909275  0.168986856
     0.013352570  0.642776796  0.488225182
     0.312315038  0.323230413  0.824134343
     0.346191382  0.327995682  0.158008878
     0.678168228  0.973867004  0.830313291
     0.981926124  0.649659491  0.160015613
     0.640569658  0.983529732  0.485964263
     0.354731968  0.346795490  0.519682397
     0.017521255  0.685088737  0.842977007
     0.673920453  0.002972789  0.179438246
     0.111036785  0.233922091  0.143520376
     0.455615629  0.919284367  0.801644999
     0.112864297  0.551496255  0.799989169
     0.211640146  0.409100191  0.523386750
     0.556454328  0.786859504  0.538699746
     0.445116931  0.214785285  0.466501189
     0.886853858  0.761030017  0.855171717
     0.760980364  0.871621412  0.122837361
     0.240732436  0.128037974  0.873083585
     0.887648039  0.447703299  0.200459619
     0.786799977  0.592051976  0.473737552
     0.547357717  0.080837232  0.197039173
     0.220147877  0.800547491  0.525204279
     0.446074688  0.538227516  0.799535320
     0.555559848  0.461569700  0.195619206
     0.874110907  0.113185788  0.860504692
     0.125311488  0.887192152  0.139044949
     0.778165749  0.201233939  0.474866977
     0.007686632  0.247419546  0.007444067
     0.343215824  0.923101999  0.669214575
     0.096236520  0.412788922  0.677781273
     0.592650329  0.643943647  0.666396673
     0.413820805  0.065937205  0.347685398
     0.755733217  0.726994301  0.014119143
     0.258038720  0.983162694  0.007622425
     0.918475525  0.313816603  0.340924051
     0.684043825  0.587619388  0.332873883
     0.084073809  0.684573710  0.659009025
     0.313671976  0.410012572  0.664403055
     0.411539327  0.351573215  0.330199625
     0.741386494  0.016660453  0.991602771
     0.991615008  0.752738458  0.991998971
     0.658597538  0.073969599  0.329556521
     0.588664766  0.942193752  0.650342092
     0.244343451  0.268646998  0.985283382
     0.907646949  0.592820133  0.318351996

  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)
     0.072718152  0.041949064 -0.000300282     1.000000000 -0.000000000  0.000000000
    -0.000341863  0.084431634 -0.000420555    -0.000000000  1.000000000 -0.000000000
    -0.000061850 -0.000306178  0.068570336     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083950841  0.084433373  0.068571047

  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=  10079
   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  10.18, 10.24, 10.26 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.36, 20.47, 20.52 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.40 27.25 29.13*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=  -0.430E-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       146.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.125958  2.127752 17.249204  1.267781
  Thomas-Fermi vector in A             =   2.262637
 
 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 :     2369.81
      direct lattice vectors                 reciprocal lattice vectors
    13.719694745  0.055613759  0.012623366     0.072718152  0.041949064 -0.000300282
    -6.816435088 11.816534565  0.046614417    -0.000341863  0.084431634 -0.000420555
     0.018274522  0.072716578 14.583906865    -0.000061850 -0.000306178  0.068570336

  length of vectors
    13.719813269 13.641717243 14.584099599     0.083950841  0.084433373  0.068571047


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2366.43
      direct lattice vectors                 reciprocal lattice vectors
    13.716789417  0.054300071  0.010461050     0.072737364  0.041987586 -0.000289461
    -6.816052941 11.808147261  0.047930784    -0.000334169  0.084496111 -0.000422263
     0.015922620  0.072912250 14.577368923    -0.000051099 -0.000307957  0.068601081

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.69848609  0.33992097  0.35073697
   0.32807244  0.43705554  0.77299670
   0.66432083  0.10271145  0.43776687
   0.33493817  0.89842737  0.56034718
   0.67249018  0.56209137  0.22396079
   0.11563070  0.67342978  0.55513390
   0.44312675  0.34240160  0.22567116
   0.55627259  0.65845518  0.76800378
   0.88243981  0.32656861  0.44256281
   0.22679078  0.99729808  0.89474478
   0.00064481  0.22744822  0.89117243
   0.77124321  0.76741428  0.89729223
   0.99973790  0.77237108  0.10830350
   0.22989563  0.23285117  0.10336374
   0.77246357  0.00178141  0.10447513
   0.11036061  0.44572995  0.55902774
   0.55406010  0.65865035  0.55910623
   0.88901099  0.32414420  0.22952061
   0.44133436  0.10902469  0.23000374
   0.56132254  0.89181368  0.76575078
   0.11211600  0.67479891  0.77041961
   0.88980112  0.55955281  0.43665950
   0.44653276  0.34132098  0.43920292
   0.00274238  0.22636020  0.11065370
   0.34185756  0.90161816  0.77530633
   0.11109779  0.44291425  0.77776206
   0.44415562  0.10715528  0.44453134
   0.77675353  0.77040185  0.11137933
   0.67398993  0.57005968  0.43910726
   0.22806036  0.99611407  0.10675287
   0.32419196  0.43116705  0.55824806
   0.55689731  0.89537101  0.55488852
   0.65957116  0.09537701  0.22368898
   0.99687971  0.77282290  0.88882103
   0.89066550  0.55794824  0.21912187
   0.77532130  0.00221704  0.89435920
   0.22361070  0.22806813  0.88735475
   0.90562668  0.10763894  0.13358787
   0.24933609  0.78312922  0.79781443
   0.22745169  0.45819370  0.80934946
   0.16435690  0.58843618  0.54636035
   0.41524280  0.55228119  0.53809082
   0.55876337  0.11823217  0.47170402
   0.80896426  0.91097337  0.89526583
   0.89248099  0.79733521  0.14476829
   0.09236671  0.89260900  0.86616651
   0.75605445  0.21119844  0.19820185
   0.58305717  0.45051417  0.46357855
   0.47391127  0.24415065  0.21360621
   0.51649164  0.75153771  0.76682974
   0.43826265  0.87687617  0.53043950
   0.82905866  0.41133343  0.44018843
   0.10716725  0.20063130  0.85534087
   0.20235763  0.09279917  0.11106565
   0.77506782  0.54407391  0.18714223
   0.98560343  0.31595455  0.15738156
   0.32311094  0.99055439  0.82073468
   0.02008305  0.34815462  0.83514256
   0.98105087  0.36273080  0.51383491
   0.64426937  0.65600328  0.47528646
   0.35791252  0.01600502  0.51123485
   0.65161928  0.68404980  0.84098386
   0.68749693  0.67689217  0.17517019
   0.32413599  0.01490928  0.16898686
   0.01335257  0.64277680  0.48822518
   0.31231504  0.32323041  0.82413434
   0.34619138  0.32799568  0.15800888
   0.67816823  0.97386700  0.83031329
   0.98192612  0.64965949  0.16001561
   0.64056966  0.98352973  0.48596426
   0.35473197  0.34679549  0.51968240
   0.01752126  0.68508874  0.84297701
   0.67392045  0.00297279  0.17943825
   0.11103679  0.23392209  0.14352038
   0.45561563  0.91928437  0.80164500
   0.11286430  0.55149625  0.79998917
   0.21164015  0.40910019  0.52338675
   0.55645433  0.78685950  0.53869975
   0.44511693  0.21478529  0.46650119
   0.88685386  0.76103002  0.85517172
   0.76098036  0.87162141  0.12283736
   0.24073244  0.12803797  0.87308358
   0.88764804  0.44770330  0.20045962
   0.78679998  0.59205198  0.47373755
   0.54735772  0.08083723  0.19703917
   0.22014788  0.80054749  0.52520428
   0.44607469  0.53822752  0.79953532
   0.55555985  0.46156970  0.19561921
   0.87411091  0.11318579  0.86050469
   0.12531149  0.88719215  0.13904495
   0.77816575  0.20123394  0.47486698
   0.00768663  0.24741955  0.00744407
   0.34321582  0.92310200  0.66921457
   0.09623652  0.41278892  0.67778127
   0.59265033  0.64394365  0.66639667
   0.41382081  0.06593721  0.34768540
   0.75573322  0.72699430  0.01411914
   0.25803872  0.98316269  0.00762242
   0.91847552  0.31381660  0.34092405
   0.68404382  0.58761939  0.33287388
   0.08407381  0.68457371  0.65900903
   0.31367198  0.41001257  0.66440305
   0.41153933  0.35157322  0.33019963
   0.74138649  0.01666045  0.99160277
   0.99161501  0.75273846  0.99199897
   0.65859754  0.07396960  0.32955652
   0.58866477  0.94219375  0.65034209
   0.24434345  0.26864700  0.98528338
   0.90764695  0.59282013  0.31835200
 
 position of ions in cartesian coordinates  (Angst):
   7.27237622  4.08103772  5.13977771
   1.53601920  5.23893691 11.29782635
   8.42215303  1.28247168  6.39752511
  -1.51858233 10.67567171  8.21815886
   5.39899345  6.69565744  3.30091395
  -2.99382764  8.00440433  8.12887222
   3.74972948  4.08705436  3.31272173
   3.15760802  7.86744146 11.23821116
   9.88885869  3.94016669  6.48065694
  -3.67016624 11.86228266 13.09822581
  -1.52525359  2.75248857 13.00738620
   5.36658940  9.17631713 13.13153451
   8.45326059  9.19022426  1.62811178
   1.56877188  2.77179552  1.52120346
  10.58773070  0.07160681  1.53348972
  -1.51395939  5.31377149  8.17497901
   3.12210548  7.85443433  8.19164987
   9.99164583  3.89639233  3.37363928
   5.31601621  1.32956341  3.36500631
   1.63617763 10.62504718 11.21629523
  -3.04744662  8.03604209 11.26859844
   8.40162416  6.69321267  6.40551699
   3.80772701  4.09000188  6.42684172
  -1.50332287  2.68299203  1.62434956
  -1.44147196 10.72939176 11.35333905
  -1.48065520  5.29644628 11.36485802
   5.37138617  1.32323000  6.49360545
   5.40746252  9.15477743  1.67006287
   5.36918580  6.80554345  6.43898044
  -3.65907750 11.79106231  1.60618605
   1.51899425  5.15352379  8.16562874
   1.54736300 10.65150326  8.14120956
   8.40307156  1.17997290  3.27503115
   8.42523097  9.25216071 13.01109177
   8.42044517  6.65848168  3.23290464
  10.63840322  0.13435105 13.05314181
   1.52947490  2.77193613 12.95455302
  11.69364899  1.33199866  1.96468262
  -1.90275469  9.32575430 11.67490397
   0.01211061  5.48576426 11.82770674
  -1.74612609  7.00214638  7.99757279
   1.94224892  6.58827112  7.87845248
   6.86876111  1.46247019  6.89185227
   4.90551240 10.87463849 13.10914988
   6.81222864  9.48190034  2.15972064
  -4.80133950 10.61566662 12.67486610
   8.93683791  2.55209323  2.90994623
   4.93693752  5.38965207  6.78914703
   4.84158440  2.92690334  3.13257641
   1.97731305  8.96505661 11.22492592
   0.04535378 10.42458279  7.78228769
   8.57864842  4.93865173  6.44930662
   0.11834264  2.43892413 12.48491677
   2.14575513  1.11589473  1.62665130
   6.92846934  6.48578096  2.76441046
  11.37137066  3.79974517  2.32240768
  -2.30406774 11.78257058 12.01977094
  -2.08237817  4.17582671 12.19612379
  10.99657762  4.37814522  7.52301307
   4.37626087  7.82207692  6.97024547
   4.81069599  0.24620394  7.46106551
   4.29260508  8.18049059 12.30494255
   4.82145763  8.04949178  2.59489712
   4.34850691  0.20649053  2.46927524
  -4.18933105  7.63163888  7.15036180
   2.09664852  3.89676059 12.03810817
   2.51676635  3.90651519  2.32404619
   2.68113344 11.60582614 12.16316871
   9.04628914  7.74296823  2.37633150
   2.09313436 11.69287522  7.14119036
   2.51240232  4.15543840  7.59964326
  -4.41407163  8.15764757 12.32605434
   9.22899823  0.08565545  2.62555639
  -0.06850119  2.78075996  2.10539360
  -0.00068518 10.94638688 11.73971931
  -2.19615530  6.58122384 11.69409994
   0.12459794  4.88397555  7.65476520
   2.28065127  9.36807144  7.90005025
   4.65132356  2.59669474  6.81904085
   6.99548037  9.10424393 12.51841473
   4.50131232 10.35079783  1.84168489
   2.44596818  1.58984083 12.74197696
   9.13018296  5.35424369  2.95555895
   6.76762897  7.07420812  6.94647456
   6.96215984  0.99998458  2.88427862
  -2.42692048  9.51013141  7.69962635
   2.46582675  6.44293141 11.69106876
   4.47942648  5.49927584  2.88142111
  11.23673655  1.44864933 12.56583060
  -4.32571137 10.50061664  2.07075639
   9.31317643  2.45569522  6.94461924
  -1.58092500  2.92461041  0.12019394
  -1.57121895 10.97561719  9.80712543
  -1.48102709  4.93237258  9.90515570
   3.75375961  7.69059996  9.75616531
   5.23439223  0.82744589  5.07890890
   5.41317761  8.63360914  0.24934058
  -3.16131292 11.63248074  0.16025161
  10.46832355  3.78409544  4.99822724
   5.38548616  7.00587251  4.89062818
  -3.50084218  8.14188545  9.64389855
   1.52080133  4.91068533  9.71266436
   3.25575219  4.20127528  4.83718397
  10.07615256  0.31020607 14.47157787
   8.49179068  9.02204222 14.51482658
   8.53757070  0.93465563  4.81798338
   1.66578303 11.21349355  9.53587924
   1.53910831  3.25971183 14.38488833
   8.41753684  7.07870672  4.68190739
 


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


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

 maximum and minimum number of plane-waves per node :      1980     1974

 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   :      45451.60 KBytes
  max/ min on nodes  :       1576.80        984.01


 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    56474. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7024. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      2.8897: real time      2.9033
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          407
 Maximum index for augmentation-charges          497 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0030: real time      0.0031


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




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


    POTLOK:  cpu time      0.5203: real time      0.5224
    SETDIJ:  cpu time      1.7188: real time      1.7230
    TRIAL :  cpu time      2.4468: real time      2.4567
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.6937: real time      4.7103

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.1009215E+04  (-0.1674504E-01)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3336711 magnetization       0.0737978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67981.57117874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52052131
  PAW double counting   =     84587.63968293   -92022.35399405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76849278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21518919 eV

  energy without entropy =    -1009.21518919  energy(sigma->0) =    -1009.21518919


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




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


    TRIAL :  cpu time      2.7015: real time      2.7079
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7024: real time      2.7093

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.1048909E-03  (-0.1048902E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3336711 magnetization       0.0737978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67981.57117874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52052131
  PAW double counting   =     84587.63968293   -92022.35399405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76859767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21529408 eV

  energy without entropy =    -1009.21529408  energy(sigma->0) =    -1009.21529408


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




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


    TRIAL :  cpu time      1.9188: real time      1.9234
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9198: real time      1.9247

 eigenvalue-minimisations  :  1890
 total energy-change (2. order) :-0.4508081E-05  (-0.4507008E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3336711 magnetization       0.0737978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67981.57117874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52052131
  PAW double counting   =     84587.63968293   -92022.35399405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76860218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21529859 eV

  energy without entropy =    -1009.21529859  energy(sigma->0) =    -1009.21529859


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




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


    TRIAL :  cpu time      1.7816: real time      1.7859
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7826: real time      1.7872

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.5605398E-06  (-0.5603112E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3336711 magnetization       0.0737978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67981.57117874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52052131
  PAW double counting   =     84587.63968293   -92022.35399405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76860274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21529915 eV

  energy without entropy =    -1009.21529915  energy(sigma->0) =    -1009.21529915


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




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


    TRIAL :  cpu time      1.6426: real time      1.6465
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      1.7866: real time      1.7912

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1956942E-06  (-0.1974024E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231953 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67981.57117874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52052131
  PAW double counting   =     84587.63968293   -92022.35399405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76860293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21529935 eV

  energy without entropy =    -1009.21529935  energy(sigma->0) =    -1009.21529935


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




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


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.7452: real time      1.7493
    TRIAL :  cpu time      1.8325: real time      1.8380
    CORREC:  cpu time      3.1627: real time      3.1709
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3298: real time      7.3494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1270312E-04  (-0.3095121E-08)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231970 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67982.01942299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55039417
  PAW double counting   =     84599.18733539   -92033.51900352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.73286184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21528664 eV

  energy without entropy =    -1009.21528664  energy(sigma->0) =    -1009.21528664


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




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


    POTLOK:  cpu time      0.4432: real time      0.4442
    SETDIJ:  cpu time      1.7897: real time      1.7939
    TRIAL :  cpu time      1.8240: real time      1.8285
    CORREC:  cpu time      3.3052: real time      3.3134
    EDDIAG:  cpu time      0.4809: real time      0.4824
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.9956: real time      8.0157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139132E-08  (-0.2816563E-08)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231985 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.91826406
  Ewald energy   TEWEN  =     -1483.87683351
  -Hartree energ DENC   =    -67982.01958514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55039974
  PAW double counting   =     84599.18761981   -92033.51941370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.73257950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21528665 eV

  energy without entropy =    -1009.21528665  energy(sigma->0) =    -1009.21528665


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


  average scaling for gradient   0.8713


 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 -86.8518       2 -53.8359       3 -54.2859       4 -54.1671       5 -53.7986
       6 -51.8194       7 -51.7843       8 -51.9269       9 -52.2828      10-105.9388
      11-105.8206      12-105.3644      13-105.8059      14-105.2765      15-105.8791
      16-104.9446      17-105.6391      18-105.4240      19-105.5047      20-105.6304
      21-105.3403      22-105.2776      23-105.5792      24 -84.8054      25 -85.4631
      26 -85.2181      27 -85.9999      28 -85.3634      29 -85.2974      30 -84.9128
      31 -85.2565      32 -86.0199      33 -85.3869      34 -84.8401      35 -85.2939
      36 -84.9804      37 -85.3690      38-125.2094      39-125.4739      40-126.2392
      41-123.5735      42-125.3914      43-126.8429      44-125.2024      45-125.5214
      46-125.2389      47-125.4125      48-125.4263      49-123.7928      50-123.9464
      51-126.7845      52-124.7373      53-125.5033      54-125.1549      55-126.2716
      56-124.9519      57-125.5131      58-125.3505      59-123.8776      60-125.3565
      61-126.6341      62-123.7996      63-126.1991      64-125.1127      65-123.7564
      66-126.2333      67-123.5712      68-125.3190      69-125.3778      70-126.6904
      71-125.3063      72-125.0201      73-125.3948      74-124.9583      75-125.4879
      76-125.3290      77-125.1307      78-125.8933      79-125.8488      80-124.9986
      81-125.5641      82-125.5787      83-125.4085      84-125.2143      85-125.4200
      86-125.1258      87-125.0171      88-124.9392      89-125.2202      90-125.1855
      91-125.3905      92-125.2498      93-126.5658      94-125.1964      95-123.8103
      96-125.8642      97-125.3859      98-125.2557      99-123.9316     100-126.3296
     101-123.7101     102-126.3032     103-123.7957     104-125.2646     105-125.2502
     106-126.5538     107-125.8794     108-125.3641     109-125.3190
 
 
 
 E-fermi :   1.2256     XC(G=0):  -6.4544     alpha+bet : -5.9342

 Fermi energy:         1.2256029189

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2397      1.00000
      2    -140.1124      1.00000
      3    -139.7815      1.00000
      4    -139.7481      1.00000
      5    -138.2186      1.00000
      6    -137.8615      1.00000
      7    -137.7537      1.00000
      8    -137.7205      1.00000
      9    -114.2547      1.00000
     10    -106.7630      1.00000
     11    -106.7037      1.00000
     12    -106.6439      1.00000
     13    -106.6298      1.00000
     14    -106.4644      1.00000
     15    -106.4543      1.00000
     16    -106.4042      1.00000
     17    -106.3304      1.00000
     18    -106.2481      1.00000
     19    -106.1883      1.00000
     20    -106.1632      1.00000
     21    -106.0997      1.00000
     22    -106.0990      1.00000
     23    -105.7674      1.00000
     24     -94.4865      1.00000
     25     -94.4710      1.00000
     26     -94.4141      1.00000
     27     -94.3650      1.00000
     28     -94.3440      1.00000
     29     -94.2844      1.00000
     30     -94.0254      1.00000
     31     -94.0131      1.00000
     32     -93.9897      1.00000
     33     -93.9767      1.00000
     34     -93.9609      1.00000
     35     -93.9259      1.00000
     36     -92.4684      1.00000
     37     -92.4318      1.00000
     38     -92.4034      1.00000
     39     -92.1077      1.00000
     40     -92.0675      1.00000
     41     -92.0559      1.00000
     42     -92.0078      1.00000
     43     -91.9658      1.00000
     44     -91.9490      1.00000
     45     -91.9485      1.00000
     46     -91.9245      1.00000
     47     -91.9124      1.00000
     48     -70.2197      1.00000
     49     -70.1840      1.00000
     50     -70.0634      1.00000
     51     -66.5022      1.00000
     52     -66.4912      1.00000
     53     -66.4827      1.00000
     54     -66.4456      1.00000
     55     -66.4304      1.00000
     56     -66.4216      1.00000
     57     -66.3850      1.00000
     58     -66.3774      1.00000
     59     -66.3698      1.00000
     60     -66.3632      1.00000
     61     -66.3561      1.00000
     62     -66.3423      1.00000
     63     -66.2177      1.00000
     64     -66.2105      1.00000
     65     -66.2027      1.00000
     66     -66.1848      1.00000
     67     -66.1569      1.00000
     68     -66.1550      1.00000
     69     -66.1528      1.00000
     70     -66.1455      1.00000
     71     -66.0965      1.00000
     72     -66.0892      1.00000
     73     -66.0600      1.00000
     74     -66.0261      1.00000
     75     -66.0007      1.00000
     76     -65.9825      1.00000
     77     -65.9480      1.00000
     78     -65.9440      1.00000
     79     -65.9254      1.00000
     80     -65.9183      1.00000
     81     -65.8970      1.00000
     82     -65.8814      1.00000
     83     -65.8608      1.00000
     84     -65.8601      1.00000
     85     -65.8587      1.00000
     86     -65.8357      1.00000
     87     -65.8352      1.00000
     88     -65.7909      1.00000
     89     -65.7909      1.00000
     90     -65.5334      1.00000
     91     -65.4908      1.00000
     92     -65.4634      1.00000
     93     -25.6097      1.00000
     94     -25.2690      1.00000
     95     -24.9298      1.00000
     96     -24.9016      1.00000
     97     -24.8586      1.00000
     98     -24.7843      1.00000
     99     -24.6552      1.00000
    100     -24.6167      1.00000
    101     -24.5712      1.00000
    102     -24.5046      1.00000
    103     -24.2553      1.00000
    104     -24.1931      1.00000
    105     -24.1204      1.00000
    106     -24.0955      1.00000
    107     -23.8586      1.00000
    108     -23.2795      1.00000
    109     -23.2246      1.00000
    110     -23.1202      1.00000
    111     -23.0976      1.00000
    112     -22.8473      1.00000
    113     -22.8039      1.00000
    114     -22.7763      1.00000
    115     -22.6066      1.00000
    116     -22.5806      1.00000
    117     -22.5413      1.00000
    118     -22.5301      1.00000
    119     -22.5188      1.00000
    120     -22.4658      1.00000
    121     -22.3282      1.00000
    122     -22.2963      1.00000
    123     -22.2499      1.00000
    124     -22.1854      1.00000
    125     -22.1718      1.00000
    126     -22.1693      1.00000
    127     -22.1368      1.00000
    128     -22.0768      1.00000
    129     -22.0680      1.00000
    130     -22.0470      1.00000
    131     -22.0337      1.00000
    132     -22.0056      1.00000
    133     -21.9897      1.00000
    134     -21.9504      1.00000
    135     -21.9382      1.00000
    136     -21.9142      1.00000
    137     -21.8920      1.00000
    138     -21.8738      1.00000
    139     -21.8617      1.00000
    140     -21.8459      1.00000
    141     -21.8271      1.00000
    142     -21.7988      1.00000
    143     -21.7835      1.00000
    144     -21.7562      1.00000
    145     -21.7405      1.00000
    146     -21.7059      1.00000
    147     -21.6802      1.00000
    148     -21.6704      1.00000
    149     -21.6484      1.00000
    150     -21.6220      1.00000
    151     -21.5941      1.00000
    152     -21.5600      1.00000
    153     -21.1838      1.00000
    154     -20.7266      1.00000
    155     -20.6326      1.00000
    156     -20.6064      1.00000
    157     -20.4039      1.00000
    158     -20.0906      1.00000
    159     -20.0174      1.00000
    160     -19.9908      1.00000
    161     -19.9462      1.00000
    162     -19.8941      1.00000
    163     -19.8349      1.00000
    164     -19.7391      1.00000
    165     -14.0250      1.00000
    166     -13.2678      1.00000
    167     -13.2159      1.00000
    168     -13.1197      1.00000
    169     -12.9418      1.00000
    170     -12.5264      1.00000
    171     -12.1424      1.00000
    172     -12.1169      1.00000
    173     -12.0849      1.00000
    174     -12.0420      1.00000
    175     -11.7399      1.00000
    176     -11.7219      1.00000
    177     -11.6861      1.00000
    178     -11.4338      1.00000
    179     -11.3010      1.00000
    180     -10.7514      1.00000
    181     -10.7265      1.00000
    182     -10.6971      1.00000
    183     -10.6455      1.00000
    184     -10.3852      1.00000
    185     -10.2458      1.00000
    186     -10.1842      1.00000
    187     -10.1085      1.00000
    188     -10.0928      1.00000
    189     -10.0419      1.00000
    190      -9.9747      1.00000
    191      -9.8822      1.00000
    192      -9.8410      1.00000
    193      -9.7593      1.00000
    194      -9.7157      1.00000
    195      -9.6282      1.00000
    196      -9.5951      1.00000
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    520       9.5207      0.00000
 Fermi energy:         1.2256029189

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2396      1.00000
      2    -140.1123      1.00000
      3    -139.7815      1.00000
      4    -139.7478      1.00000
      5    -138.2186      1.00000
      6    -137.8615      1.00000
      7    -137.7537      1.00000
      8    -137.7205      1.00000
      9    -114.1232      1.00000
     10    -106.7630      1.00000
     11    -106.7037      1.00000
     12    -106.6439      1.00000
     13    -106.6298      1.00000
     14    -106.4644      1.00000
     15    -106.4543      1.00000
     16    -106.4042      1.00000
     17    -106.3305      1.00000
     18    -106.2481      1.00000
     19    -106.1883      1.00000
     20    -106.1632      1.00000
     21    -106.0997      1.00000
     22    -106.0988      1.00000
     23    -105.7674      1.00000
     24     -94.4865      1.00000
     25     -94.4709      1.00000
     26     -94.4142      1.00000
     27     -94.3650      1.00000
     28     -94.3440      1.00000
     29     -94.2844      1.00000
     30     -94.0253      1.00000
     31     -94.0131      1.00000
     32     -93.9898      1.00000
     33     -93.9769      1.00000
     34     -93.9609      1.00000
     35     -93.9260      1.00000
     36     -92.4684      1.00000
     37     -92.4321      1.00000
     38     -92.4034      1.00000
     39     -92.1077      1.00000
     40     -92.0675      1.00000
     41     -92.0559      1.00000
     42     -92.0078      1.00000
     43     -91.9659      1.00000
     44     -91.9489      1.00000
     45     -91.9485      1.00000
     46     -91.9248      1.00000
     47     -91.9125      1.00000
     48     -70.0464      1.00000
     49     -70.0268      1.00000
     50     -69.9676      1.00000
     51     -66.5022      1.00000
     52     -66.4912      1.00000
     53     -66.4827      1.00000
     54     -66.4456      1.00000
     55     -66.4304      1.00000
     56     -66.4216      1.00000
     57     -66.3850      1.00000
     58     -66.3774      1.00000
     59     -66.3698      1.00000
     60     -66.3632      1.00000
     61     -66.3561      1.00000
     62     -66.3423      1.00000
     63     -66.2177      1.00000
     64     -66.2105      1.00000
     65     -66.2027      1.00000
     66     -66.1848      1.00000
     67     -66.1569      1.00000
     68     -66.1551      1.00000
     69     -66.1529      1.00000
     70     -66.1455      1.00000
     71     -66.0965      1.00000
     72     -66.0894      1.00000
     73     -66.0601      1.00000
     74     -66.0263      1.00000
     75     -66.0007      1.00000
     76     -65.9825      1.00000
     77     -65.9480      1.00000
     78     -65.9440      1.00000
     79     -65.9254      1.00000
     80     -65.9183      1.00000
     81     -65.8970      1.00000
     82     -65.8815      1.00000
     83     -65.8608      1.00000
     84     -65.8601      1.00000
     85     -65.8583      1.00000
     86     -65.8352      1.00000
     87     -65.8351      1.00000
     88     -65.7910      1.00000
     89     -65.7909      1.00000
     90     -65.5333      1.00000
     91     -65.4907      1.00000
     92     -65.4633      1.00000
     93     -25.6053      1.00000
     94     -25.2646      1.00000
     95     -24.9276      1.00000
     96     -24.9015      1.00000
     97     -24.8567      1.00000
     98     -24.7771      1.00000
     99     -24.6530      1.00000
    100     -24.6163      1.00000
    101     -24.5674      1.00000
    102     -24.5043      1.00000
    103     -24.2552      1.00000
    104     -24.1930      1.00000
    105     -24.1203      1.00000
    106     -24.0954      1.00000
    107     -23.8534      1.00000
    108     -23.2722      1.00000
    109     -23.2203      1.00000
    110     -23.1167      1.00000
    111     -23.0975      1.00000
    112     -22.8409      1.00000
    113     -22.7984      1.00000
    114     -22.7692      1.00000
    115     -22.6058      1.00000
    116     -22.5720      1.00000
    117     -22.5372      1.00000
    118     -22.5289      1.00000
    119     -22.5113      1.00000
    120     -22.4652      1.00000
    121     -22.3175      1.00000
    122     -22.2920      1.00000
    123     -22.2491      1.00000
    124     -22.1854      1.00000
    125     -22.1700      1.00000
    126     -22.1687      1.00000
    127     -22.1267      1.00000
    128     -22.0729      1.00000
    129     -22.0671      1.00000
    130     -22.0436      1.00000
    131     -22.0306      1.00000
    132     -22.0049      1.00000
    133     -21.9892      1.00000
    134     -21.9424      1.00000
    135     -21.9381      1.00000
    136     -21.9135      1.00000
    137     -21.8895      1.00000
    138     -21.8721      1.00000
    139     -21.8598      1.00000
    140     -21.8404      1.00000
    141     -21.8259      1.00000
    142     -21.7984      1.00000
    143     -21.7833      1.00000
    144     -21.7559      1.00000
    145     -21.7399      1.00000
    146     -21.7057      1.00000
    147     -21.6800      1.00000
    148     -21.6703      1.00000
    149     -21.6482      1.00000
    150     -21.6216      1.00000
    151     -21.5938      1.00000
    152     -21.5596      1.00000
    153     -21.1131      1.00000
    154     -20.7266      1.00000
    155     -20.6154      1.00000
    156     -20.6039      1.00000
    157     -20.3690      1.00000
    158     -20.0847      1.00000
    159     -20.0174      1.00000
    160     -19.9907      1.00000
    161     -19.9231      1.00000
    162     -19.8918      1.00000
    163     -19.8227      1.00000
    164     -19.7382      1.00000
    165     -14.0222      1.00000
    166     -13.2666      1.00000
    167     -13.2146      1.00000
    168     -13.1175      1.00000
    169     -12.9381      1.00000
    170     -12.5240      1.00000
    171     -12.1402      1.00000
    172     -12.1148      1.00000
    173     -12.0846      1.00000
    174     -12.0411      1.00000
    175     -11.7378      1.00000
    176     -11.7216      1.00000
    177     -11.6853      1.00000
    178     -11.4331      1.00000
    179     -11.3006      1.00000
    180     -10.7492      1.00000
    181     -10.7246      1.00000
    182     -10.6947      1.00000
    183     -10.6432      1.00000
    184     -10.3827      1.00000
    185     -10.2431      1.00000
    186     -10.1812      1.00000
    187     -10.1069      1.00000
    188     -10.0904      1.00000
    189     -10.0406      1.00000
    190      -9.9729      1.00000
    191      -9.8803      1.00000
    192      -9.8392      1.00000
    193      -9.7568      1.00000
    194      -9.7134      1.00000
    195      -9.6256      1.00000
    196      -9.5937      1.00000
    197      -9.4764      1.00000
    198      -9.4396      1.00000
    199      -9.3584      1.00000
    200      -9.3117      1.00000
    201      -9.2608      1.00000
    202      -9.2135      1.00000
    203      -9.0825      1.00000
    204      -9.0641      1.00000
    205      -9.0219      1.00000
    206      -8.9665      1.00000
    207      -8.8981      1.00000
    208      -8.8428      1.00000
    209      -8.8171      1.00000
    210      -8.8015      1.00000
    211      -8.7766      1.00000
    212      -8.7659      1.00000
    213      -8.7290      1.00000
    214      -8.6983      1.00000
    215      -8.6316      1.00000
    216      -8.5982      1.00000
    217      -8.5277      1.00000
    218      -8.5057      1.00000
    219      -8.4585      1.00000
    220      -8.4024      1.00000
    221      -8.3809      1.00000
    222      -8.2685      1.00000
    223      -8.1976      1.00000
    224      -8.1531      1.00000
    225      -7.9169      1.00000
    226      -7.7409      1.00000
    227      -7.5866      1.00000
    228      -7.5161      1.00000
    229      -7.4336      1.00000
    230      -7.4084      1.00000
    231      -7.3608      1.00000
    232      -7.2973      1.00000
    233      -7.1233      1.00000
    234      -7.1190      1.00000
    235      -7.0426      1.00000
    236      -7.0173      1.00000
    237      -6.9672      1.00000
    238      -6.8836      1.00000
    239      -6.8454      1.00000
    240      -6.7784      1.00000
    241      -6.7536      1.00000
    242      -6.7037      1.00000
    243      -6.6492      1.00000
    244      -6.5953      1.00000
    245      -6.5438      1.00000
    246      -6.5347      1.00000
    247      -6.5152      1.00000
    248      -6.4977      1.00000
    249      -6.4559      1.00000
    250      -6.4345      1.00000
    251      -6.4078      1.00000
    252      -6.3976      1.00000
    253      -6.3827      1.00000
    254      -6.3675      1.00000
    255      -6.3447      1.00000
    256      -6.3033      1.00000
    257      -6.2840      1.00000
    258      -6.2520      1.00000
    259      -6.2247      1.00000
    260      -6.2028      1.00000
    261      -6.1593      1.00000
    262      -6.1568      1.00000
    263      -6.1487      1.00000
    264      -6.0614      1.00000
    265      -6.0438      1.00000
    266      -6.0158      1.00000
    267      -5.9085      1.00000
    268      -5.8706      1.00000
    269      -5.8206      1.00000
    270      -5.8032      1.00000
    271      -5.7837      1.00000
    272      -5.7673      1.00000
    273      -5.7214      1.00000
    274      -5.7068      1.00000
    275      -5.6559      1.00000
    276      -5.6362      1.00000
    277      -5.5995      1.00000
    278      -5.5911      1.00000
    279      -5.5281      1.00000
    280      -5.5034      1.00000
    281      -5.4899      1.00000
    282      -5.4393      1.00000
    283      -5.4183      1.00000
    284      -5.4042      1.00000
    285      -5.3597      1.00000
    286      -5.3188      1.00000
    287      -5.3100      1.00000
    288      -5.2808      1.00000
    289      -5.2782      1.00000
    290      -5.2443      1.00000
    291      -5.2416      1.00000
    292      -5.2009      1.00000
    293      -5.1857      1.00000
    294      -5.1575      1.00000
    295      -5.1175      1.00000
    296      -5.1075      1.00000
    297      -5.0861      1.00000
    298      -5.0787      1.00000
    299      -5.0651      1.00000
    300      -5.0539      1.00000
    301      -5.0135      1.00000
    302      -5.0073      1.00000
    303      -4.9867      1.00000
    304      -4.9720      1.00000
    305      -4.9537      1.00000
    306      -4.9435      1.00000
    307      -4.9022      1.00000
    308      -4.8819      1.00000
    309      -4.8585      1.00000
    310      -4.8387      1.00000
    311      -4.8017      1.00000
    312      -4.7448      1.00000
    313      -4.6761      1.00000
    314      -4.6397      1.00000
    315      -4.6161      1.00000
    316      -4.5799      1.00000
    317      -4.5662      1.00000
    318      -4.5207      1.00000
    319      -4.4698      1.00000
    320      -4.4431      1.00000
    321      -4.3996      1.00000
    322      -4.3249      1.00000
    323      -4.3015      1.00000
    324      -4.2765      1.00000
    325      -4.2720      1.00000
    326      -4.2529      1.00000
    327      -4.2267      1.00000
    328      -4.2108      1.00000
    329      -4.1836      1.00000
    330      -4.1681      1.00000
    331      -4.1226      1.00000
    332      -4.0983      1.00000
    333      -4.0911      1.00000
    334      -4.0682      1.00000
    335      -4.0376      1.00000
    336      -4.0169      1.00000
    337      -3.9820      1.00000
    338      -3.9657      1.00000
    339      -3.9515      1.00000
    340      -3.9493      1.00000
    341      -3.9330      1.00000
    342      -3.9110      1.00000
    343      -3.8984      1.00000
    344      -3.8756      1.00000
    345      -3.8515      1.00000
    346      -3.8427      1.00000
    347      -3.8149      1.00000
    348      -3.7964      1.00000
    349      -3.7942      1.00000
    350      -3.7864      1.00000
    351      -3.7637      1.00000
    352      -3.7223      1.00000
    353      -3.7050      1.00000
    354      -3.6787      1.00000
    355      -3.6398      1.00000
    356      -3.6020      1.00000
    357      -3.5970      1.00000
    358      -3.5652      1.00000
    359      -3.5028      1.00000
    360      -3.4408      1.00000
    361      -3.4225      1.00000
    362      -3.3938      1.00000
    363      -3.3419      1.00000
    364      -3.3119      1.00000
    365      -3.2962      1.00000
    366      -3.2691      1.00000
    367      -3.2542      1.00000
    368      -3.2338      1.00000
    369      -3.1676      1.00000
    370      -2.9703      1.00000
    371      -2.8524      1.00000
    372      -2.8463      1.00000
    373      -2.7707      1.00000
    374      -2.7600      1.00000
    375      -2.7308      1.00000
    376      -2.6879      1.00000
    377      -2.6599      1.00000
    378      -2.5977      1.00000
    379      -2.4174      1.00000
    380      -2.3274      1.00000
    381      -0.6427      1.00000
    382      -0.6384      1.00000
    383      -0.5887      1.00000
    384      -0.4499      1.00000
    385      -0.2363      1.00000
    386       2.0180      0.00000
    387       3.5015      0.00000
    388       4.0607      0.00000
    389       4.2100      0.00000
    390       4.5636      0.00000
    391       4.6307      0.00000
    392       4.7292      0.00000
    393       4.7772      0.00000
    394       4.9478      0.00000
    395       5.1282      0.00000
    396       5.1954      0.00000
    397       5.3442      0.00000
    398       5.4524      0.00000
    399       5.5029      0.00000
    400       5.5486      0.00000
    401       5.5719      0.00000
    402       5.6038      0.00000
    403       5.6635      0.00000
    404       5.6726      0.00000
    405       5.7595      0.00000
    406       5.7671      0.00000
    407       5.8902      0.00000
    408       5.9784      0.00000
    409       6.0487      0.00000
    410       6.1227      0.00000
    411       6.2424      0.00000
    412       6.2972      0.00000
    413       6.3543      0.00000
    414       6.3771      0.00000
    415       6.4140      0.00000
    416       6.4662      0.00000
    417       6.5557      0.00000
    418       6.5689      0.00000
    419       6.6317      0.00000
    420       6.6334      0.00000
    421       6.6663      0.00000
    422       6.6765      0.00000
    423       6.7362      0.00000
    424       6.7652      0.00000
    425       6.8141      0.00000
    426       6.8391      0.00000
    427       6.8734      0.00000
    428       6.9079      0.00000
    429       6.9247      0.00000
    430       6.9348      0.00000
    431       6.9441      0.00000
    432       6.9914      0.00000
    433       7.0154      0.00000
    434       7.0271      0.00000
    435       7.0572      0.00000
    436       7.0946      0.00000
    437       7.1259      0.00000
    438       7.1302      0.00000
    439       7.1761      0.00000
    440       7.1982      0.00000
    441       7.1989      0.00000
    442       7.2353      0.00000
    443       7.2739      0.00000
    444       7.2992      0.00000
    445       7.3484      0.00000
    446       7.3708      0.00000
    447       7.4015      0.00000
    448       7.4206      0.00000
    449       7.5101      0.00000
    450       7.5303      0.00000
    451       7.5418      0.00000
    452       7.5672      0.00000
    453       7.5840      0.00000
    454       7.5997      0.00000
    455       7.6532      0.00000
    456       7.6748      0.00000
    457       7.6914      0.00000
    458       7.7195      0.00000
    459       7.7344      0.00000
    460       7.7434      0.00000
    461       7.7553      0.00000
    462       7.7904      0.00000
    463       7.8099      0.00000
    464       7.8258      0.00000
    465       7.8400      0.00000
    466       7.8757      0.00000
    467       7.9005      0.00000
    468       7.9287      0.00000
    469       7.9616      0.00000
    470       7.9729      0.00000
    471       8.0012      0.00000
    472       8.0235      0.00000
    473       8.0618      0.00000
    474       8.0989      0.00000
    475       8.1258      0.00000
    476       8.1641      0.00000
    477       8.1892      0.00000
    478       8.2106      0.00000
    479       8.2262      0.00000
    480       8.2426      0.00000
    481       8.2746      0.00000
    482       8.2816      0.00000
    483       8.3510      0.00000
    484       8.3745      0.00000
    485       8.4292      0.00000
    486       8.4493      0.00000
    487       8.4631      0.00000
    488       8.4923      0.00000
    489       8.5540      0.00000
    490       8.5997      0.00000
    491       8.6299      0.00000
    492       8.6388      0.00000
    493       8.6743      0.00000
    494       8.6935      0.00000
    495       8.7519      0.00000
    496       8.7577      0.00000
    497       8.7611      0.00000
    498       8.7952      0.00000
    499       8.8553      0.00000
    500       8.8647      0.00000
    501       8.9365      0.00000
    502       8.9410      0.00000
    503       8.9806      0.00000
    504       8.9894      0.00000
    505       9.0162      0.00000
    506       9.0620      0.00000
    507       9.1083      0.00000
    508       9.1089      0.00000
    509       9.1614      0.00000
    510       9.1811      0.00000
    511       9.2165      0.00000
    512       9.2531      0.00000
    513       9.2665      0.00000
    514       9.2957      0.00000
    515       9.3312      0.00000
    516       9.3408      0.00000
    517       9.4123      0.00000
    518       9.4336      0.00000
    519       9.4554      0.00000
    520       9.5253      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
-79.920  16.116 -16.339  -0.005   0.018  -0.003  -0.005   0.015
 16.116   3.725  -6.564   0.005   0.004   0.006   0.006   0.005
-16.339  -6.564  15.465  -0.006  -0.005  -0.007   0.000  -0.001
 -0.005   0.005  -0.006 -73.497   0.019   0.041 -64.074   0.017
  0.018   0.004  -0.005   0.019 -73.393  -0.012   0.017 -63.987
 -0.003   0.006  -0.007   0.041  -0.012 -73.423   0.036  -0.009
 -0.005   0.006   0.000 -64.074   0.017   0.036 -55.914   0.015
  0.015   0.005  -0.001   0.017 -63.987  -0.009   0.015 -55.841
 -0.003   0.007  -0.003   0.036  -0.009 -64.012   0.031  -0.007
 -0.026  -0.011   0.040   8.419   0.004   0.014   4.876  -0.001
 -0.019  -0.016   0.042   0.004   8.480  -0.013  -0.001   4.926
 -0.025  -0.012   0.029   0.014  -0.013   8.460   0.007  -0.019
  0.047  -0.004   0.026  -0.007  -0.001  -0.010  -0.005   0.001
  0.024  -0.000   0.024   0.007  -0.013  -0.001   0.008  -0.009
  0.042  -0.010   0.020   0.004   0.009   0.003   0.004   0.009
 -0.009   0.008   0.026  -0.001  -0.010   0.008   0.001  -0.006
  0.040  -0.008   0.020   0.010   0.000  -0.008   0.009   0.001
 -0.024   0.009  -0.048   0.012   0.010   0.020   0.012   0.007
 -0.004   0.007  -0.047   0.002   0.020   0.010   0.003   0.018
 -0.038   0.009  -0.007  -0.003  -0.002  -0.000  -0.004   0.001
  0.035   0.004  -0.068   0.010   0.021   0.010   0.007   0.018
 -0.032   0.008  -0.021  -0.005   0.004   0.010  -0.007   0.003
  0.008  -0.021   0.014  -0.019  -0.015  -0.030  -0.019  -0.015
 -0.010  -0.021   0.012  -0.015  -0.027  -0.015  -0.016  -0.026
  0.033  -0.005   0.006   0.004  -0.014   0.001   0.004  -0.014
 -0.048  -0.030   0.009  -0.015  -0.032  -0.029  -0.015  -0.032
  0.025  -0.008   0.007   0.005  -0.007  -0.015   0.004  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001  -0.000
  0.003  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.009  -0.004   0.003  -0.003  -0.003   0.003
  0.004   0.000  -0.014  -0.005   0.002  -0.002  -0.004   0.000
  0.004   0.000  -0.010  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.007  -0.001  -0.009   0.019  -0.013  -0.009   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.014   0.001   0.006
 -0.001  -0.003  -0.001  -0.013  -0.001   0.024  -0.012  -0.004
  0.002   0.004   0.003   0.011  -0.031  -0.000   0.011  -0.026
 -0.003  -0.006  -0.001   0.024   0.011   0.006   0.021   0.005
 -0.004  -0.005   0.000   0.032  -0.003   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.887  16.077 -16.337   0.003   0.038   0.014   0.004   0.034
 16.077   3.747  -6.500   0.001  -0.006  -0.003   0.000  -0.006
-16.337  -6.500  15.854   0.021   0.036   0.032   0.012   0.023
  0.003   0.001   0.021 -73.361   0.004   0.015 -63.967   0.009
  0.038  -0.006   0.036   0.004 -73.318  -0.007   0.009 -63.924
  0.014  -0.003   0.032   0.015  -0.007 -73.342   0.019   0.003
  0.004   0.000   0.012 -63.967   0.009   0.019 -55.827   0.013
  0.034  -0.006   0.023   0.009 -63.924   0.003   0.013 -55.784
  0.013  -0.004   0.017   0.019   0.003 -63.945   0.021   0.009
  0.005  -0.001  -0.025   8.511  -0.060  -0.053   4.968  -0.067
  0.031   0.000  -0.029  -0.060   8.455  -0.087  -0.067   4.904
  0.022   0.003  -0.046  -0.053  -0.087   8.461  -0.060  -0.097
  0.020   0.029  -0.037  -0.000   0.010  -0.001  -0.002   0.009
  0.008   0.032  -0.040   0.015  -0.003   0.010   0.011  -0.004
  0.021   0.010  -0.018   0.009   0.015   0.006   0.008   0.011
  0.000   0.045  -0.052   0.010   0.006   0.024   0.009   0.004
  0.011   0.014  -0.020   0.018   0.004  -0.004   0.017   0.004
  0.029  -0.014  -0.065  -0.003  -0.007   0.002  -0.004  -0.005
  0.042  -0.016  -0.070  -0.015  -0.000  -0.007  -0.014   0.001
 -0.001  -0.005  -0.016  -0.007  -0.017  -0.003  -0.005  -0.015
  0.070  -0.024  -0.108  -0.007  -0.009  -0.020  -0.005  -0.008
  0.012  -0.007  -0.027  -0.011  -0.002  -0.001  -0.008  -0.001
 -0.077  -0.040   0.019   0.027   0.008   0.016   0.027   0.007
 -0.089  -0.042   0.021   0.034   0.021   0.008   0.031   0.021
 -0.021  -0.014   0.010  -0.003   0.036  -0.011  -0.003   0.034
 -0.133  -0.059   0.031   0.008   0.036   0.037   0.007   0.035
 -0.036  -0.018   0.007  -0.010   0.002   0.027  -0.011   0.001
  0.003   0.002   0.000   0.014   0.010   0.026   0.011   0.007
  0.003   0.003   0.006   0.027   0.033   0.030   0.019   0.024
  0.000   0.001   0.006   0.014   0.027   0.005   0.011   0.020
 -0.001  -0.001   0.000  -0.012   0.003  -0.018  -0.009   0.004
  0.001   0.002   0.005   0.005   0.034   0.016   0.003   0.024
  0.002   0.001   0.000  -0.005   0.014   0.022  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.030  -0.031  -0.051  -0.032  -0.029
 -0.007   0.004  -0.005  -0.041  -0.076  -0.065  -0.048  -0.078
 -0.001   0.004  -0.002  -0.033  -0.049  -0.022  -0.034  -0.054
  0.003  -0.001   0.003   0.016  -0.002   0.024   0.020  -0.004
 -0.003   0.003  -0.003  -0.022  -0.052  -0.044  -0.019  -0.061
 -0.004   0.000  -0.002  -0.010  -0.032  -0.029  -0.003  -0.033
  0.002   0.000   0.001   0.016   0.005  -0.008   0.022   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
  0.003   1.230  -0.001   0.119   0.078   0.049  -0.128  -0.084  -0.052   0.004   0.004   0.003  -0.153  -0.157  -0.049  -0.221
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.119  -0.002   2.281   0.266   0.282  -0.315  -0.284  -0.302   0.010   0.007   0.008   0.019   0.027  -0.011   0.048
  0.001   0.078  -0.002   0.266   2.436   0.361  -0.284  -0.480  -0.385   0.007   0.014   0.010   0.032   0.038   0.022   0.044
  0.001   0.049  -0.002   0.282   0.361   2.481  -0.302  -0.385  -0.529   0.008   0.010   0.016   0.070   0.046   0.011   0.083
 -0.000  -0.128   0.001  -0.315  -0.284  -0.302   0.356   0.303   0.323  -0.009  -0.008  -0.009  -0.021  -0.030   0.011  -0.053
 -0.001  -0.084   0.002  -0.284  -0.480  -0.385   0.303   0.531   0.410  -0.008  -0.014  -0.011  -0.035  -0.041  -0.024  -0.048
 -0.001  -0.052   0.002  -0.302  -0.385  -0.529   0.323   0.410   0.585  -0.009  -0.011  -0.015  -0.076  -0.051  -0.012  -0.091
 -0.000   0.004  -0.000   0.010   0.007   0.008  -0.009  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.014   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.015   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.153   0.000   0.019   0.032   0.070  -0.021  -0.035  -0.076   0.000   0.001   0.002   1.964  -0.033  -0.017  -0.037
 -0.000  -0.157   0.000   0.027   0.038   0.046  -0.030  -0.041  -0.051   0.000   0.001   0.002  -0.033   1.971  -0.013  -0.038
 -0.000  -0.049  -0.000  -0.011   0.022   0.011   0.011  -0.024  -0.012   0.000   0.000   0.001  -0.017  -0.013   1.997  -0.018
 -0.001  -0.221   0.000   0.048   0.044   0.083  -0.053  -0.048  -0.091   0.002   0.001   0.002  -0.037  -0.038  -0.018   1.951
 -0.000  -0.067   0.000   0.022   0.023  -0.003  -0.025  -0.025   0.004   0.001   0.001  -0.001  -0.015  -0.014  -0.010  -0.017
 -0.000   0.010   0.000  -0.021  -0.020  -0.025   0.023   0.022   0.027  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.000
 -0.000   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.027   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.003  -0.012  -0.003   0.003   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.001
 -0.001   0.021   0.000  -0.023  -0.038  -0.037   0.024   0.042   0.041  -0.001  -0.001  -0.001   0.000   0.001   0.000  -0.010
 -0.000   0.001   0.000  -0.006  -0.010  -0.016   0.006   0.011   0.018  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.002   0.000  -0.003  -0.006  -0.005   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.013   0.007   0.008   0.010  -0.000  -0.000  -0.000   0.005   0.000   0.003  -0.000
 -0.001   0.003   0.000  -0.018  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.002   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.005  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.002   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.007   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.006  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.003   0.002
 -0.001   0.001   0.000  -0.001  -0.008  -0.013   0.004   0.008   0.009  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.002  -0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.002   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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.660  -0.001   0.280   0.310   0.326  -0.305  -0.339  -0.356   0.009   0.010   0.010   0.131   0.137   0.075   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.280  -0.001   0.117   0.111   0.117  -0.125  -0.125  -0.131   0.004   0.003   0.003   0.077   0.076  -0.004   0.044
  0.001   0.310  -0.001   0.111   0.138   0.131  -0.125  -0.154  -0.148   0.003   0.004   0.004   0.041   0.075   0.069   0.099
  0.001   0.326  -0.001   0.117   0.131   0.152  -0.131  -0.148  -0.168   0.003   0.004   0.005   0.076   0.042   0.001   0.097
 -0.000  -0.305   0.001  -0.125  -0.125  -0.131   0.132   0.140   0.147  -0.004  -0.004  -0.004  -0.084  -0.083   0.004  -0.048
 -0.001  -0.339   0.001  -0.125  -0.154  -0.148   0.140   0.171   0.166  -0.004  -0.005  -0.005  -0.044  -0.081  -0.076  -0.107
 -0.001  -0.356   0.001  -0.131  -0.148  -0.168   0.147   0.166   0.184  -0.004  -0.005  -0.005  -0.082  -0.046  -0.001  -0.106
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.131  -0.001   0.077   0.041   0.076  -0.084  -0.044  -0.082   0.003   0.001   0.003   0.019   0.024   0.015   0.032
  0.000   0.137  -0.001   0.076   0.075   0.042  -0.083  -0.081  -0.046   0.003   0.003   0.002   0.024   0.021   0.013   0.034
  0.000   0.075  -0.001  -0.004   0.069   0.001   0.004  -0.076  -0.001  -0.000   0.003  -0.000   0.015   0.013   0.001   0.017
  0.001   0.180  -0.001   0.044   0.099   0.097  -0.048  -0.107  -0.106   0.002   0.004   0.004   0.032   0.034   0.017   0.040
  0.000   0.077  -0.001  -0.019   0.026   0.067   0.020  -0.028  -0.073  -0.001   0.001   0.003   0.014   0.015   0.007   0.017
  0.000  -0.010   0.000  -0.004  -0.004  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.008   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.002
  0.000  -0.008   0.000  -0.003  -0.003  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.005  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.003  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.002   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.2856: real time      0.2864
    STRESS:  cpu time      2.9432: real time      2.9508
    FORCOR:  cpu time      0.4929: real time      0.4944
    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   965.91826   965.91826   965.91826
  Ewald     151.81512  1925.76477 -3561.79648  1611.80551  -757.02222  1658.45151
  Hartree 23266.04477 24859.24410 19856.73087  1452.96738  -726.77484  1522.17321
  E(xc)   -4580.99015 -4581.11113 -4580.22951     0.35183    -0.11624     0.24544
  Local  -38776.77098-42148.56715-31655.97145 -3063.45539  1489.89297 -3173.94884
  n-local   427.30433   431.57493   418.33123    -3.25070     8.20437     1.09061
  augment  3760.45532  3760.60221  3762.41662     0.48737    -1.24230    -0.97525
  Kinetic 14787.05844 14786.21105 14794.89699     1.59387   -13.25171    -6.52155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.83512    -0.36296     0.29653     0.49987    -0.30997     0.51512
  in kB       0.56461    -0.24539     0.20048     0.33795    -0.20956     0.34826
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.81
      direct lattice vectors                 reciprocal lattice vectors
    13.719694745  0.055613759  0.012623366     0.072718152  0.041949064 -0.000300282
    -6.816435088 11.816534565  0.046614417    -0.000341863  0.084431634 -0.000420555
     0.018274522  0.072716578 14.583906865    -0.000061850 -0.000306178  0.068570336

  length of vectors
    13.719813269 13.641717243 14.584099599     0.083950841  0.084433373  0.068571047


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.380E+03 0.115E+03 0.155E+03   -.384E+03 -.120E+03 -.158E+03   0.383E+01 0.493E+01 0.365E+01
   -.202E+03 0.160E+03 -.204E+03   0.205E+03 -.154E+03 0.206E+03   -.347E+01 -.614E+01 -.187E+01
   -.334E+03 0.376E+03 -.234E+03   0.339E+03 -.370E+03 0.236E+03   -.434E+01 -.620E+01 -.178E+01
   0.261E+03 -.128E+03 0.972E+02   -.266E+03 0.121E+03 -.995E+02   0.524E+01 0.719E+01 0.239E+01
   0.305E+03 -.291E+03 0.297E+03   -.310E+03 0.284E+03 -.299E+03   0.451E+01 0.642E+01 0.219E+01
   0.239E+03 -.178E+03 0.182E+03   -.241E+03 0.170E+03 -.179E+03   0.122E+01 0.781E+01 -.297E+01
   0.429E+03 -.110E+03 0.304E+03   -.432E+03 0.104E+03 -.303E+03   0.342E+01 0.605E+01 -.973E+00
   -.285E+03 0.921E+02 -.260E+03   0.288E+03 -.865E+02 0.257E+03   -.284E+01 -.550E+01 0.245E+01
   -.564E+03 0.145E+03 -.410E+03   0.571E+03 -.140E+03 0.407E+03   -.609E+01 -.456E+01 0.331E+01
   -.178E+03 -.134E+03 0.115E+03   0.178E+03 0.133E+03 -.115E+03   0.630E+00 0.152E+01 -.717E+00
   0.264E+03 -.484E+02 0.150E+03   -.263E+03 0.477E+02 -.149E+03   -.357E+00 0.740E+00 -.742E+00
   -.497E+02 0.187E+03 0.149E+03   0.459E+02 -.190E+03 -.153E+03   0.376E+01 0.307E+01 0.358E+01
   -.285E+03 0.503E+01 -.107E+03   0.285E+03 -.431E+01 0.105E+03   0.638E-01 -.709E+00 0.134E+01
   0.860E+02 -.165E+03 -.899E+02   -.823E+02 0.170E+03 0.941E+02   -.372E+01 -.502E+01 -.410E+01
   0.166E+03 0.162E+03 -.665E+02   -.166E+03 -.161E+03 0.661E+02   -.392E+00 -.128E+01 0.464E+00
   -.116E+03 0.286E+03 0.147E+03   0.110E+03 -.282E+03 -.148E+03   0.563E+01 -.451E+01 0.160E+01
   -.183E+03 -.189E+03 0.208E+03   0.187E+03 0.186E+03 -.200E+03   -.390E+01 0.317E+01 -.821E+01
   -.434E+03 -.148E+03 0.411E+03   0.437E+03 0.147E+03 -.405E+03   -.348E+01 0.160E+01 -.613E+01
   0.802E+02 0.433E+03 0.294E+03   -.832E+02 -.425E+03 -.297E+03   0.296E+01 -.767E+01 0.333E+01
   -.170E+02 -.316E+03 -.249E+03   0.186E+02 0.308E+03 0.250E+03   -.161E+01 0.820E+01 -.128E+01
   0.220E+03 0.147E+03 -.286E+03   -.222E+03 -.146E+03 0.278E+03   0.284E+01 -.802E+00 0.740E+01
   -.515E+02 -.516E+03 -.310E+03   0.560E+02 0.518E+03 0.312E+03   -.443E+01 -.140E+01 -.188E+01
   0.386E+03 0.177E+03 -.297E+03   -.389E+03 -.174E+03 0.289E+03   0.323E+01 -.283E+01 0.834E+01
   -.360E+02 -.982E+02 -.558E+02   0.364E+02 0.987E+02 0.563E+02   -.376E+00 -.501E+00 -.384E+00
   -.142E+02 -.123E+03 -.127E+03   0.145E+02 0.121E+03 0.131E+03   -.459E+00 0.150E+01 -.473E+01
   0.136E+03 0.359E+02 -.109E+03   -.139E+03 -.364E+02 0.107E+03   0.338E+01 0.496E+00 0.247E+01
   0.185E+03 0.835E+02 -.962E+02   -.187E+03 -.816E+02 0.926E+02   0.232E+01 -.195E+01 0.382E+01
   0.115E+03 -.199E+02 -.402E+02   -.114E+03 0.218E+02 0.375E+02   -.190E+01 -.177E+01 0.277E+01
   0.395E+02 -.209E+03 -.133E+03   -.391E+02 0.209E+03 0.137E+03   -.442E+00 0.622E+00 -.433E+01
   -.827E+02 0.768E+02 -.559E+02   0.826E+02 -.763E+02 0.561E+02   0.137E-01 -.438E+00 -.256E+00
   0.247E+02 0.135E+03 0.869E+02   -.253E+02 -.135E+03 -.912E+02   0.747E+00 -.657E+00 0.440E+01
   -.139E+03 -.177E+01 0.501E+02   0.141E+03 0.201E+00 -.463E+02   -.253E+01 0.141E+01 -.393E+01
   -.651E+01 0.195E+03 0.162E+03   0.616E+01 -.194E+03 -.166E+03   0.582E+00 -.724E+00 0.475E+01
   0.167E+02 0.972E+02 0.838E+02   -.169E+02 -.977E+02 -.840E+02   0.201E+00 0.516E+00 0.828E-01
   -.179E+03 -.108E+03 0.166E+03   0.182E+03 0.109E+03 -.164E+03   -.338E+01 -.109E+01 -.210E+01
   0.896E+02 -.636E+02 0.815E+02   -.891E+02 0.633E+02 -.812E+02   -.456E+00 0.320E+00 -.215E+00
   -.106E+03 0.447E+01 0.616E+02   0.104E+03 -.659E+01 -.587E+02   0.189E+01 0.210E+01 -.300E+01
   -.178E+03 0.250E+02 -.204E+03   0.180E+03 -.488E+02 0.221E+03   -.131E+01 0.239E+02 -.167E+02
   -.138E+03 0.676E+01 -.296E+03   0.138E+03 -.353E+02 0.312E+03   -.968E+00 0.286E+02 -.158E+02
   0.173E+03 -.138E+03 -.333E+03   -.165E+03 0.150E+03 0.359E+03   -.797E+01 -.123E+02 -.256E+02
   -.288E+03 -.398E+02 0.207E+03   0.311E+03 0.426E+02 -.213E+03   -.231E+02 -.278E+01 0.588E+01
   0.163E+03 -.127E+02 0.238E+03   -.167E+03 0.402E+02 -.251E+03   0.377E+01 -.276E+02 0.136E+02
   0.176E+03 -.107E+02 -.350E+03   -.166E+03 0.204E+02 0.373E+03   -.103E+02 -.982E+01 -.235E+02
   -.798E+02 -.132E+03 0.133E+03   0.107E+03 0.122E+03 -.134E+03   -.275E+02 0.997E+01 0.865E+00
   0.506E+02 -.221E+03 -.251E+03   -.301E+02 0.236E+03 0.273E+03   -.206E+02 -.152E+02 -.224E+02
   0.161E+03 -.202E+02 0.230E+03   -.163E+03 0.446E+02 -.246E+03   0.243E+01 -.245E+02 0.163E+02
   0.488E+02 0.726E+02 0.399E+03   -.465E+02 -.463E+02 -.417E+03   -.238E+01 -.265E+02 0.179E+02
   -.283E+02 -.575E+02 -.344E+03   0.309E+02 0.307E+02 0.360E+03   -.265E+01 0.269E+02 -.160E+02
   -.951E+02 0.733E+02 0.323E+03   0.112E+03 -.726E+02 -.330E+03   -.167E+02 -.671E+00 0.771E+01
   0.210E+03 -.130E+02 -.172E+03   -.230E+03 0.105E+02 0.172E+03   0.196E+02 0.258E+01 -.594E+00
   -.156E+03 0.168E+03 0.242E+03   0.145E+03 -.183E+03 -.263E+03   0.104E+02 0.143E+02 0.210E+02
   0.228E+02 -.130E+03 -.408E+03   -.397E+02 0.131E+03 0.414E+03   0.170E+02 -.827E+00 -.637E+01
   -.501E+02 0.197E+03 0.267E+03   0.292E+02 -.213E+03 -.289E+03   0.210E+02 0.156E+02 0.217E+02
   0.721E+02 0.132E+03 -.122E+03   -.957E+02 -.120E+03 0.127E+03   0.237E+02 -.124E+02 -.428E+01
   -.162E+03 0.466E+02 0.423E+03   0.154E+03 -.578E+02 -.448E+03   0.829E+01 0.113E+02 0.259E+02
   -.234E+03 -.303E+03 0.127E+03   0.228E+03 0.335E+03 -.120E+03   0.621E+01 -.320E+02 -.635E+01
   -.169E+03 -.307E+03 0.383E+02   0.161E+03 0.340E+03 -.326E+02   0.771E+01 -.330E+02 -.582E+01
   0.391E+03 -.637E+02 -.231E+02   -.419E+03 0.499E+02 0.373E+02   0.276E+02 0.138E+02 -.142E+02
   -.205E+03 0.223E+03 -.225E+03   0.213E+03 -.229E+03 0.240E+03   -.823E+01 0.522E+01 -.150E+02
   -.984E+02 -.362E+03 0.104E+03   0.848E+02 0.394E+03 -.104E+03   0.135E+02 -.319E+02 0.188E+00
   0.426E+03 -.169E+03 -.908E+01   -.455E+03 0.168E+03 0.224E+02   0.292E+02 0.103E+01 -.134E+02
   -.187E+03 0.224E+03 -.157E+03   0.195E+03 -.234E+03 0.168E+03   -.885E+01 0.949E+01 -.113E+02
   0.421E+03 -.232E+03 0.663E+02   -.452E+03 0.230E+03 -.549E+02   0.314E+02 0.246E+01 -.115E+02
   -.672E+02 0.342E+03 0.496E+02   0.908E+02 -.352E+03 -.341E+02   -.237E+02 0.970E+01 -.156E+02
   0.160E+03 -.291E+03 0.103E+03   -.170E+03 0.299E+03 -.113E+03   0.951E+01 -.810E+01 0.104E+02
   -.388E+03 0.197E+03 -.526E+02   0.418E+03 -.194E+03 0.424E+02   -.306E+02 -.294E+01 0.102E+02
   0.276E+03 -.294E+03 0.159E+03   -.288E+03 0.308E+03 -.168E+03   0.129E+02 -.145E+02 0.957E+01
   0.558E+02 -.272E+03 -.336E+02   -.764E+02 0.277E+03 0.184E+02   0.207E+02 -.469E+01 0.152E+02
   -.430E+03 0.385E+02 0.748E+02   0.458E+03 -.260E+02 -.911E+02   -.288E+02 -.124E+02 0.163E+02
   -.416E+03 0.248E+03 -.293E+02   0.444E+03 -.247E+03 0.136E+02   -.286E+02 -.495E+00 0.157E+02
   0.173E+03 0.321E+03 -.131E+03   -.160E+03 -.352E+03 0.129E+03   -.130E+02 0.311E+02 0.155E+01
   0.181E+03 0.289E+03 -.963E+02   -.174E+03 -.321E+03 0.905E+02   -.736E+01 0.313E+02 0.580E+01
   0.161E+03 0.367E+03 -.201E+02   -.155E+03 -.402E+03 0.153E+02   -.636E+01 0.348E+02 0.477E+01
   0.585E+02 -.112E+03 -.311E+03   -.367E+02 0.116E+03 0.335E+03   -.219E+02 -.391E+01 -.244E+02
   0.451E+02 -.228E+03 -.352E+03   -.215E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.848E+02 0.106E+03 -.324E+03   -.962E+02 -.853E+02 0.341E+03   0.114E+02 -.211E+02 -.176E+02
   -.524E+02 0.268E+03 0.321E+03   0.291E+02 -.283E+03 -.345E+03   0.234E+02 0.146E+02 0.236E+02
   -.100E+03 -.101E+03 0.242E+03   0.114E+03 0.786E+02 -.255E+03   -.134E+02 0.228E+02 0.127E+02
   0.189E+03 0.150E+03 -.340E+03   -.202E+03 -.128E+03 0.357E+03   0.128E+02 -.227E+02 -.169E+02
   -.622E+02 0.134E+03 0.335E+03   0.407E+02 -.140E+03 -.360E+03   0.216E+02 0.614E+01 0.248E+02
   0.123E+03 0.122E+03 -.190E+03   -.142E+03 -.106E+03 0.201E+03   0.191E+02 -.159E+02 -.104E+02
   -.126E+03 -.122E+03 0.220E+03   0.145E+03 0.107E+03 -.232E+03   -.196E+02 0.151E+02 0.125E+02
   -.180E+03 -.165E+03 0.422E+03   0.191E+03 0.143E+03 -.437E+03   -.110E+02 0.218E+02 0.159E+02
   0.679E+02 -.363E+03 -.403E+03   -.449E+02 0.377E+03 0.427E+03   -.231E+02 -.143E+02 -.240E+02
   -.355E+02 0.302E+03 0.396E+03   0.116E+02 -.313E+03 -.416E+03   0.237E+02 0.111E+02 0.203E+02
   0.244E+03 -.978E+02 0.380E+03   -.257E+03 0.965E+02 -.402E+03   0.130E+02 0.122E+01 0.220E+02
   -.196E+03 0.741E+02 -.388E+03   0.206E+03 -.721E+02 0.408E+03   -.104E+02 -.203E+01 -.200E+02
   0.256E+03 -.102E+03 0.442E+03   -.266E+03 0.998E+02 -.462E+03   0.949E+01 0.243E+01 0.202E+02
   0.179E+03 -.166E+02 0.300E+03   -.175E+03 0.368E+02 -.322E+03   -.382E+01 -.203E+02 0.225E+02
   -.169E+03 0.610E+01 -.280E+03   0.163E+03 -.251E+02 0.302E+03   0.594E+01 0.191E+02 -.220E+02
   -.329E+03 0.169E+03 -.501E+03   0.340E+03 -.168E+03 0.525E+03   -.119E+02 -.741E+00 -.233E+02
   0.111E+03 -.232E+03 -.672E+02   -.114E+03 0.244E+03 0.468E+02   0.340E+01 -.122E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.222E+03   0.581E+01 -.157E+02 0.737E+01
   0.126E+03 0.289E+03 -.837E+02   -.127E+03 -.307E+03 0.582E+02   0.661E+00 0.176E+02 0.256E+02
   -.485E+03 0.515E+02 0.535E+02   0.508E+03 -.576E+02 -.608E+02   -.231E+02 0.619E+01 0.727E+01
   0.231E+03 0.390E+03 -.583E+01   -.237E+03 -.412E+03 -.189E+02   0.611E+01 0.229E+02 0.248E+02
   0.107E+03 0.274E+03 -.790E+00   -.106E+03 -.297E+03 -.221E+02   -.307E+00 0.234E+02 0.230E+02
   -.353E+03 0.675E+02 -.684E+02   0.377E+03 -.744E+02 0.497E+02   -.233E+02 0.691E+01 0.189E+02
   -.606E+03 0.728E+02 0.104E+03   0.627E+03 -.779E+02 -.111E+03   -.209E+02 0.513E+01 0.789E+01
   0.166E+03 -.387E+03 -.173E+03   -.167E+03 0.401E+03 0.165E+03   0.497E+00 -.145E+02 0.877E+01
   0.432E+03 -.601E+02 -.124E+03   -.451E+03 0.646E+02 0.132E+03   0.189E+02 -.446E+01 -.737E+01
   -.859E+02 0.303E+03 0.170E+03   0.862E+02 -.319E+03 -.162E+03   -.243E+00 0.162E+02 -.811E+01
   0.533E+03 -.347E+02 -.764E+02   -.553E+03 0.388E+02 0.837E+02   0.201E+02 -.410E+01 -.738E+01
   0.365E+03 -.574E+02 0.107E+03   -.390E+03 0.649E+02 -.883E+02   0.251E+02 -.755E+01 -.184E+02
   -.124E+03 0.218E+03 0.104E+03   0.127E+03 -.230E+03 -.831E+02   -.282E+01 0.120E+02 -.208E+02
   -.188E+03 0.412E+03 0.215E+03   0.195E+03 -.429E+03 -.207E+03   -.760E+01 0.173E+02 -.742E+01
   -.178E+03 -.328E+03 -.214E+02   0.182E+03 0.354E+03 0.451E+02   -.473E+01 -.259E+02 -.237E+02
   -.972E+02 -.267E+03 0.411E+02   0.977E+02 0.288E+03 -.175E+02   -.437E+00 -.218E+02 -.237E+02
   -.198E+03 -.432E+03 0.871E+02   0.199E+03 0.451E+03 -.629E+02   -.119E+01 -.195E+02 -.243E+02
 -----------------------------------------------------------------------------------------------
   0.405E+01 -.560E+01 -.313E+01   0.136E-11 -.227E-12 -.160E-11   -.437E+01 0.639E+01 0.341E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.27238      4.08104      5.13978        -0.075776      0.069338      0.363808
      1.53602      5.23894     11.29783         0.066827      0.084471     -0.003608
      8.42215      1.28247      6.39753        -0.055664     -0.092226     -0.211835
     -1.51858     10.67567      8.21816         0.004432      0.007691      0.046687
      5.39899      6.69566      3.30091        -0.035200     -0.050909     -0.001579
     -2.99383      8.00440      8.12887         0.053716      0.020615      0.057650
      3.74973      4.08705      3.31272        -0.090613     -0.012782     -0.017817
      3.15761      7.86744     11.23821         0.065436      0.025053      0.028404
      9.88886      3.94017      6.48066         0.164647      0.014406     -0.005936
     -3.67017     11.86228     13.09823         0.007851     -0.015707     -0.026010
     -1.52525      2.75249     13.00739         0.006109     -0.005472      0.026411
      5.36659      9.17632     13.13153        -0.025457     -0.003747     -0.026870
      8.45326      9.19022      1.62811        -0.005341      0.007942     -0.007792
      1.56877      2.77180      1.52120         0.029915      0.040451      0.011387
     10.58773      0.07161      1.53349        -0.057254      0.046531      0.046968
     -1.51396      5.31377      8.17498         0.033953      0.081255      0.024245
      3.12211      7.85443      8.19165         0.016993      0.001211      0.000016
      9.99165      3.89639      3.37364        -0.043881     -0.080007     -0.023609
      5.31602      1.32956      3.36501         0.032074     -0.001190      0.030243
      1.63618     10.62505     11.21630        -0.008520     -0.033388     -0.037391
     -3.04745      8.03604     11.26860         0.004905      0.024209     -0.042329
      8.40162      6.69321      6.40552         0.029089      0.024393     -0.023494
      3.80773      4.09000      6.42684         0.008568      0.035622     -0.014065
     -1.50332      2.68299      1.62435        -0.045086      0.002444      0.090537
     -1.44147     10.72939     11.35334        -0.122389      0.024676     -0.016472
     -1.48066      5.29645     11.36486        -0.122498     -0.001795     -0.013389
      5.37139      1.32323      6.49361        -0.225296      0.069232      0.025358
      5.40746      9.15478      1.67006        -0.116531      0.169839     -0.019700
      5.36919      6.80554      6.43898         0.021204     -0.036707      0.062260
     -3.65908     11.79106      1.60619        -0.001438      0.036791      0.006970
      1.51899      5.15352      8.16563         0.083794      0.000264     -0.101235
      1.54736     10.65150      8.14121        -0.052412     -0.228215      0.078513
      8.40307      1.17997      3.27503         0.210343      0.157055     -0.122186
      8.42523      9.25216     13.01109        -0.007742      0.013299     -0.090627
      8.42045      6.65848      3.23290         0.135737     -0.177280     -0.004953
     10.63840      0.13435     13.05314         0.053269      0.013406      0.078902
      1.52947      2.77194     12.95455         0.000524     -0.127014      0.041663
     11.69365      1.33200      1.96468         0.018091      0.030195     -0.026028
     -1.90275      9.32575     11.67490         0.003308      0.007113     -0.003034
      0.01211      5.48576     11.82771         0.032199      0.004873      0.006198
     -1.74613      7.00215      7.99757         0.048850      0.005299      0.022857
      1.94225      6.58827      7.87845        -0.015986     -0.040322      0.006193
      6.86876      1.46247      6.89185         0.115613     -0.006084      0.030222
      4.90551     10.87464     13.10915        -0.029427      0.044029     -0.001048
      6.81223      9.48190      2.15972         0.006268     -0.006587      0.013343
     -4.80134     10.61567     12.67487        -0.001673     -0.029661     -0.003523
      8.93684      2.55209      2.90995        -0.049514     -0.146984      0.051163
      4.93694      5.38965      6.78915        -0.007959      0.013927      0.002852
      4.84158      2.92690      3.13258        -0.029770     -0.002153     -0.041116
      1.97731      8.96506     11.22493        -0.019580      0.021383     -0.009864
      0.04535     10.42458      7.78229         0.080636      0.002936     -0.026800
      8.57865      4.93865      6.44931         0.089444      0.056954      0.106461
      0.11834      2.43892     12.48492         0.038090      0.016378     -0.011857
      2.14576      1.11589      1.62665         0.016678     -0.045008     -0.016658
      6.92847      6.48578      2.76441         0.003688      0.018628     -0.005674
     11.37137      3.79975      2.32241         0.029167     -0.010856     -0.021198
     -2.30407     11.78257     12.01977         0.035380     -0.044112     -0.033534
     -2.08238      4.17583     12.19612         0.013758      0.034386     -0.018737
     10.99658      4.37815      7.52301        -0.219861     -0.044400     -0.120706
      4.37626      7.82208      6.97025        -0.012796      0.022844      0.011254
      4.81070      0.24620      7.46107         0.009018      0.077539     -0.067536
      4.29261      8.18049     12.30494        -0.026760      0.001946     -0.022249
      4.82146      8.04949      2.59490        -0.024397      0.027396     -0.002113
      4.34851      0.20649      2.46928         0.013233     -0.019765     -0.005784
     -4.18933      7.63164      7.15036        -0.004677     -0.062936     -0.031856
      2.09665      3.89676     12.03811         0.022182     -0.001322     -0.018217
      2.51677      3.90652      2.32405         0.008197      0.021307      0.016734
      2.68113     11.60583     12.16317        -0.002360     -0.017805     -0.023396
      9.04629      7.74297      2.37633        -0.015990      0.039183     -0.008228
      2.09313     11.69288      7.14119         0.043104      0.070564     -0.078844
      2.51240      4.15544      7.59964        -0.050001      0.027031      0.027001
     -4.41407      8.15765     12.32605        -0.030178      0.011024      0.034991
      9.22900      0.08566      2.62556         0.074693     -0.010500     -0.068391
     -0.06850      2.78076      2.10539        -0.032698     -0.022229     -0.022438
     -0.00069     10.94639     11.73972         0.092440      0.006331      0.020878
     -2.19616      6.58122     11.69410         0.056395     -0.072611     -0.022099
      0.12460      4.88398      7.65477        -0.016910     -0.014354     -0.004880
      2.28065      9.36807      7.90005        -0.063159      0.138261     -0.001260
      4.65132      2.59669      6.81904         0.062876     -0.111085     -0.018106
      6.99548      9.10424     12.51841         0.037867     -0.005325      0.002167
      4.50131     10.35080      1.84168         0.124585     -0.207681     -0.017900
      2.44597      1.58984     12.74198        -0.052676      0.090184     -0.001213
      9.13018      5.35424      2.95556        -0.055128      0.122788      0.033432
      6.76763      7.07421      6.94647        -0.064602     -0.002293     -0.012140
      6.96216      0.99998      2.88428        -0.163039      0.034824     -0.009487
     -2.42692      9.51013      7.69963        -0.037915     -0.048090     -0.021159
      2.46583      6.44293     11.69107        -0.050909     -0.083184     -0.010570
      4.47943      5.49928      2.88142        -0.007253     -0.013952     -0.016638
     11.23674      1.44865     12.56583        -0.009212     -0.031910     -0.021637
     -4.32571     10.50062      2.07076        -0.004038      0.012115     -0.008898
      9.31318      2.45570      6.94462         0.043169      0.019501      0.063810
     -1.58092      2.92461      0.12019         0.003959     -0.020168     -0.022941
     -1.57122     10.97562      9.80713         0.000796     -0.009276      0.011032
     -1.48103      4.93237      9.90516         0.013437     -0.001666      0.049530
      3.75376      7.69060      9.75617        -0.000172     -0.010294     -0.035184
      5.23439      0.82745      5.07891         0.021833      0.015467     -0.019378
      5.41318      8.63361      0.24934         0.006649     -0.017225      0.018784
     -3.16131     11.63248      0.16025        -0.018771     -0.018776      0.025608
     10.46832      3.78410      4.99823         0.001866      0.001426      0.032788
      5.38549      7.00587      4.89063         0.006863      0.000496     -0.047136
     -3.50084      8.14189      9.64390         0.001192     -0.005066      0.001736
      1.52080      4.91069      9.71266        -0.006367     -0.010471      0.024320
      3.25575      4.20128      4.83718         0.018772      0.011445     -0.034501
     10.07615      0.31021     14.47158         0.005156     -0.004674     -0.048928
      8.49179      9.02204     14.51483         0.004274      0.007961      0.033228
      8.53757      0.93466      4.81798        -0.017279      0.058236      0.284934
      1.66578     11.21349      9.53588         0.004454      0.000436      0.001307
      1.53911      3.25971     14.38489         0.002629      0.003555     -0.038472
      8.41754      7.07871      4.68191        -0.008037      0.017104     -0.040587
 -----------------------------------------------------------------------------------
    total drift:                               -0.315087      0.783801      0.278783


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.21528665 eV

  energy  without entropy=    -1009.21528665  energy(sigma->0) =    -1009.21528665
 


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


    POTLOK:  cpu time      2.2819: real time      2.2873


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


 stress matrix after NEB project (eV)
      0.83512      0.50172      0.51512
      0.49987     -0.36296     -0.31242
      0.51657     -0.30997      0.29653
  FORCES: max atom, RMS     0.378029    0.106267
  FORCE total and by dimension    1.109462    0.363808
  Stress total and by dimension    1.464436    0.835124


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


    WAVPRE:  cpu time     10.0335: real time     10.3945
    FEWALD:  cpu time      0.0017: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45444.39 KBytes
  max/ min on nodes  :       1576.01        982.04

    ORTHCH:  cpu time      0.1560: real time      0.1564
    POTLOK:  cpu time      2.3316: real time      2.3372
    EDDIAG:  cpu time      0.4784: real time      0.4796
     LOOP+:  cpu time     49.0257: real time     49.4939


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




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


    TRIAL :  cpu time      2.7322: real time      2.7387
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7399: real time      2.7464

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) : 0.2164352E+00  (-0.3049007E+01)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231985 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67973.05385300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19879001
  PAW double counting   =     84599.18788083   -92033.51978943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.35559670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99885141 eV

  energy without entropy =    -1008.99885141  energy(sigma->0) =    -1008.99885141


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




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


    TRIAL :  cpu time      3.0283: real time      3.0354
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0295: real time      3.0367

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.1536675E+00  (-0.1536672E+00)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231985 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67973.05385300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19879001
  PAW double counting   =     84599.18788083   -92033.51978943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.50926425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.15251896 eV

  energy without entropy =    -1009.15251896  energy(sigma->0) =    -1009.15251896


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




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


    TRIAL :  cpu time      3.3193: real time      3.3271
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3201: real time      3.3284

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1424767E-01  (-0.1424767E-01)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231985 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67973.05385300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19879001
  PAW double counting   =     84599.18788083   -92033.51978943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52351192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.16676663 eV

  energy without entropy =    -1009.16676663  energy(sigma->0) =    -1009.16676663


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




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


    TRIAL :  cpu time      3.2214: real time      3.2291
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2223: real time      3.2304

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.5703401E-03  (-0.5703390E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.3231985 magnetization       0.0733857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67973.05385300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19879001
  PAW double counting   =     84599.18788083   -92033.51978943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52408226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.16733697 eV

  energy without entropy =    -1009.16733697  energy(sigma->0) =    -1009.16733697


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




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


    TRIAL :  cpu time      3.3522: real time      3.3601
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      3.5004: real time      3.5092

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.6997824E-04  (-0.6997712E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3139786 magnetization       0.0743798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67973.05385300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19879001
  PAW double counting   =     84599.18788083   -92033.51978943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21873.52415224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.16740695 eV

  energy without entropy =    -1009.16740695  energy(sigma->0) =    -1009.16740695


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




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


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.7790: real time      1.7832
    TRIAL :  cpu time      1.8262: real time      1.8309
    CORREC:  cpu time     12.4630: real time     12.4936
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time     16.6584: real time     16.6997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7053176E-01  (-0.3619805E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3137682 magnetization       0.0743760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67994.44236092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.28001968
  PAW double counting   =     84604.26411410   -92037.66553628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.07682866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09687519 eV

  energy without entropy =    -1009.09687519  energy(sigma->0) =    -1009.09687519


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




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


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.8570: real time      1.8614
    TRIAL :  cpu time      1.8248: real time      1.8294
    CORREC:  cpu time     12.6613: real time     12.6923
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time     16.9337: real time     16.9756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312158E-03  (-0.4483048E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3134337 magnetization       0.0743702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67994.38212827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.27732381
  PAW double counting   =     84604.23826657   -92037.62021431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.15397110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09700640 eV

  energy without entropy =    -1009.09700640  energy(sigma->0) =    -1009.09700640


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




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


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.7965: real time      1.8007
    TRIAL :  cpu time      1.7969: real time      1.8014
    CORREC:  cpu time     12.5101: real time     12.5434
    CHARGE:  cpu time      0.1691: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time     16.7176: real time     16.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170192E-03  (-0.5092630E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3129190 magnetization       0.0743617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67994.28496161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.27294874
  PAW double counting   =     84604.19950203   -92037.55112881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.27730066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09722342 eV

  energy without entropy =    -1009.09722342  energy(sigma->0) =    -1009.09722342


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




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


    POTLOK:  cpu time      0.4478: real time      0.4488
    SETDIJ:  cpu time      1.8456: real time      1.8504
    TRIAL :  cpu time      1.8886: real time      1.8937
    CORREC:  cpu time     12.5601: real time     12.5932
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time     16.8878: real time     16.9323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3549749E-03  (-0.5645908E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3121681 magnetization       0.0743487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67994.13136957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.26596779
  PAW double counting   =     84604.14570118   -92037.45198517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.46960951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09757840 eV

  energy without entropy =    -1009.09757840  energy(sigma->0) =    -1009.09757840


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




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


    POTLOK:  cpu time      0.4457: real time      0.4470
    SETDIJ:  cpu time      1.7978: real time      1.8025
    TRIAL :  cpu time      1.7961: real time      1.8012
    CORREC:  cpu time     12.5130: real time     12.5459
    CHARGE:  cpu time      0.1562: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time     16.7096: real time     16.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5719246E-03  (-0.8093154E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3111729 magnetization       0.0743327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67993.89681704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.25514356
  PAW double counting   =     84604.08246052   -92037.32552039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.75713387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09815032 eV

  energy without entropy =    -1009.09815032  energy(sigma->0) =    -1009.09815032


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




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


    POTLOK:  cpu time      0.4677: real time      0.4690
    SETDIJ:  cpu time      1.7989: real time      1.8035
    TRIAL :  cpu time      1.8393: real time      1.8440
    CORREC:  cpu time     12.4520: real time     12.4849
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time     16.7222: real time     16.7667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9098176E-03  (-0.1332240E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3100598 magnetization       0.0743151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67993.55767206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.23909160
  PAW double counting   =     84604.03842553   -92037.20445790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.15816420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.09906014 eV

  energy without entropy =    -1009.09906014  energy(sigma->0) =    -1009.09906014


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




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


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7858: real time      1.7905
    TRIAL :  cpu time      1.8385: real time      1.8435
    CORREC:  cpu time     12.5454: real time     12.5787
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time     16.7873: real time     16.8322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444282E-02  (-0.2165579E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3091031 magnetization       0.0743061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67993.10465876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.21671711
  PAW double counting   =     84604.09175220   -92037.18814776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.65988411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.10050442 eV

  energy without entropy =    -1009.10050442  energy(sigma->0) =    -1009.10050442


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




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


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8024: real time      1.8070
    TRIAL :  cpu time      1.7854: real time      1.7904
    CORREC:  cpu time     12.4161: real time     12.4490
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time     16.6184: real time     16.6628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2319071E-02  (-0.2214956E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3083716 magnetization       0.0743030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67992.54504148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.18715703
  PAW double counting   =     84604.38743201   -92037.46522474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.21086321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.10282349 eV

  energy without entropy =    -1009.10282349  energy(sigma->0) =    -1009.10282349


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




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


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.8039: real time      1.8085
    TRIAL :  cpu time      1.7918: real time      1.7968
    CORREC:  cpu time     12.7187: real time     12.7520
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time     16.9108: real time     16.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3674827E-02  (-0.1945671E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3064655 magnetization       0.0742923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67991.84287190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.14749479
  PAW double counting   =     84605.06778552   -92038.21314906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80947456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.10649832 eV

  energy without entropy =    -1009.10649832  energy(sigma->0) =    -1009.10649832


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




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


    POTLOK:  cpu time      0.4532: real time      0.4545
    SETDIJ:  cpu time      1.7930: real time      1.7975
    TRIAL :  cpu time      1.7938: real time      1.7988
    CORREC:  cpu time     12.4876: real time     12.5206
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time     16.6740: real time     16.7182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5483532E-02  (-0.1463773E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3039864 magnetization       0.0742861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67990.69737802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.08446995
  PAW double counting   =     84605.98815143   -92039.19378892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.83715317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.11198185 eV

  energy without entropy =    -1009.11198185  energy(sigma->0) =    -1009.11198185


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




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


    POTLOK:  cpu time      0.4460: real time      0.4472
    SETDIJ:  cpu time      1.7852: real time      1.7896
    TRIAL :  cpu time      1.8702: real time      1.8753
    CORREC:  cpu time     12.6511: real time     12.6845
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time     16.8987: real time     16.9433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7342682E-02  (-0.2612205E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.2927930 magnetization       0.0742839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67989.21718188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.00180626
  PAW double counting   =     84607.26669249   -92040.61531399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.09904429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.11932453 eV

  energy without entropy =    -1009.11932453  energy(sigma->0) =    -1009.11932453


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




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


    POTLOK:  cpu time      0.4469: real time      0.4482
    SETDIJ:  cpu time      1.8472: real time      1.8517
    TRIAL :  cpu time      1.7947: real time      1.7997
    CORREC:  cpu time      3.1331: real time      3.1414
    CHARGE:  cpu time      0.1665: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.3895: real time      7.4094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7075498E-02  (-0.5453944E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3020657 magnetization       0.0743808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67985.86963810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84284891
  PAW double counting   =     84606.69639325   -92039.40155675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.93816424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.12640003 eV

  energy without entropy =    -1009.12640003  energy(sigma->0) =    -1009.12640003


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




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


    POTLOK:  cpu time      0.5200: real time      0.5213
    SETDIJ:  cpu time      1.8506: real time      1.8554
    TRIAL :  cpu time      1.8293: real time      1.8344
    CORREC:  cpu time      3.1717: real time      3.1800
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.5177: real time      7.5379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5452673E-02  (-0.3615239E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.2943899 magnetization       0.0744296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67986.38858558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83826655
  PAW double counting   =     84610.25053180   -92044.21386660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.16191576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13185270 eV

  energy without entropy =    -1009.13185270  energy(sigma->0) =    -1009.13185270


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




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


    POTLOK:  cpu time      0.4470: real time      0.4483
    SETDIJ:  cpu time      1.8694: real time      1.8740
    TRIAL :  cpu time      1.8714: real time      1.8765
    CORREC:  cpu time      3.1580: real time      3.1662
    CHARGE:  cpu time      0.1542: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.5011: real time      7.5211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3603826E-02  (-0.1069144E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.2933285 magnetization       0.0744513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.59209625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70647678
  PAW double counting   =     84609.65291192   -92043.14029434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.30617153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13545653 eV

  energy without entropy =    -1009.13545653  energy(sigma->0) =    -1009.13545653


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




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


    POTLOK:  cpu time      0.4821: real time      0.4833
    SETDIJ:  cpu time      1.8208: real time      1.8255
    TRIAL :  cpu time      1.7929: real time      1.7978
    CORREC:  cpu time      3.1755: real time      3.1838
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4172: real time      7.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090462E-02  (-0.5243079E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.2979167 magnetization       0.0744619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67982.90963677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67511149
  PAW double counting   =     84609.33686845   -92042.72994381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.05266323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13654699 eV

  energy without entropy =    -1009.13654699  energy(sigma->0) =    -1009.13654699


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




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


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.8088: real time      1.8135
    TRIAL :  cpu time      1.7905: real time      1.7954
    CORREC:  cpu time      3.1219: real time      3.1302
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.3186: real time      7.3382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5231506E-03  (-0.1335187E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3058285 magnetization       0.0745077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.44005129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69739788
  PAW double counting   =     84609.57672501   -92043.29093181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.22392682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13707014 eV

  energy without entropy =    -1009.13707014  energy(sigma->0) =    -1009.13707014


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




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


    POTLOK:  cpu time      0.5140: real time      0.5155
    SETDIJ:  cpu time      1.8409: real time      1.8456
    TRIAL :  cpu time      1.7929: real time      1.7980
    CORREC:  cpu time      3.1605: real time      3.1687
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.4631: real time      7.4834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9899669E-03  (-0.1056486E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3118544 magnetization       0.0746050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.80104382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72410411
  PAW double counting   =     84607.65848429   -92041.52979854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.73352304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13806011 eV

  energy without entropy =    -1009.13806011  energy(sigma->0) =    -1009.13806011


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




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


    POTLOK:  cpu time      0.5028: real time      0.5040
    SETDIJ:  cpu time      2.0287: real time      2.0339
    TRIAL :  cpu time      1.8597: real time      1.8649
    CORREC:  cpu time      3.2098: real time      3.2182
    CHARGE:  cpu time      0.1689: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.7709: real time      7.7917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082858E-02  (-0.1853415E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3133691 magnetization       0.0746267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.53693556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72967938
  PAW double counting   =     84604.57460147   -92038.26714007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.18306508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13914297 eV

  energy without entropy =    -1009.13914297  energy(sigma->0) =    -1009.13914297


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




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


    POTLOK:  cpu time      0.4858: real time      0.4869
    SETDIJ:  cpu time      1.7826: real time      1.7872
    TRIAL :  cpu time      1.8383: real time      1.8433
    CORREC:  cpu time      3.0936: real time      3.1017
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3460: real time      7.3655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978983E-03  (-0.9930884E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3148495 magnetization       0.0746413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.62388886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73397729
  PAW double counting   =     84604.46874283   -92038.21939234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.04249668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13934087 eV

  energy without entropy =    -1009.13934087  energy(sigma->0) =    -1009.13934087


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




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


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      1.8108: real time      1.8155
    TRIAL :  cpu time      1.7916: real time      1.7965
    CORREC:  cpu time      3.0867: real time      3.0953
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      7.3109: real time      7.3309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9953156E-04  (-0.2035747E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3159293 magnetization       0.0746493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.77120202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73758681
  PAW double counting   =     84604.83091299   -92038.70402400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.77643107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13944040 eV

  energy without entropy =    -1009.13944040  energy(sigma->0) =    -1009.13944040


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




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


    POTLOK:  cpu time      0.5138: real time      0.5152
    SETDIJ:  cpu time      1.8134: real time      1.8180
    TRIAL :  cpu time      1.8232: real time      1.8280
    CORREC:  cpu time      3.1342: real time      3.1426
    CHARGE:  cpu time      0.1609: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.4460: real time      7.4662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224417E-03  (-0.2725033E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3148113 magnetization       0.0746402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.71212884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72837532
  PAW double counting   =     84605.48375258   -92039.45863718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.72474162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13966284 eV

  energy without entropy =    -1009.13966284  energy(sigma->0) =    -1009.13966284


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.9315: real time      1.9365
    TRIAL :  cpu time      1.8575: real time      1.8626
    CORREC:  cpu time      3.1408: real time      3.1492
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.5285: real time      7.5487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2852248E-03  (-0.1276539E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3143319 magnetization       0.0746192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.22387094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70060894
  PAW double counting   =     84605.91549303   -92039.80365689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.27223910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13994806 eV

  energy without entropy =    -1009.13994806  energy(sigma->0) =    -1009.13994806


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




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


    POTLOK:  cpu time      0.4535: real time      0.4547
    SETDIJ:  cpu time      1.8391: real time      1.8438
    TRIAL :  cpu time      1.8083: real time      1.8130
    CORREC:  cpu time      3.1054: real time      3.1137
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3521: real time      7.3718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269686E-03  (-0.5903426E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3146803 magnetization       0.0745950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.05438973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69022083
  PAW double counting   =     84606.20401729   -92040.06885786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.45478246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14007503 eV

  energy without entropy =    -1009.14007503  energy(sigma->0) =    -1009.14007503


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




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


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.7695: real time      1.7740
    TRIAL :  cpu time      1.7922: real time      1.7971
    CORREC:  cpu time      3.1267: real time      3.1349
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.2876: real time      7.3071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5926688E-04  (-0.3361339E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3146902 magnetization       0.0745982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.13640781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69211017
  PAW double counting   =     84606.48244220   -92040.39892229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.32307346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14013430 eV

  energy without entropy =    -1009.14013430  energy(sigma->0) =    -1009.14013430


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




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


    POTLOK:  cpu time      0.5186: real time      0.5200
    SETDIJ:  cpu time      1.8420: real time      1.8466
    TRIAL :  cpu time      1.8165: real time      1.8212
    CORREC:  cpu time      3.1430: real time      3.1507
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.4792: real time      7.4981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3628575E-04  (-0.3677884E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3146296 magnetization       0.0746117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.19000234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69473947
  PAW double counting   =     84606.47464484   -92040.39617563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.26709382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14017058 eV

  energy without entropy =    -1009.14017058  energy(sigma->0) =    -1009.14017058


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




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


    POTLOK:  cpu time      0.5013: real time      0.5025
    SETDIJ:  cpu time      1.8111: real time      1.8154
    TRIAL :  cpu time      1.9501: real time      1.9549
    CORREC:  cpu time      3.2230: real time      3.2308
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6350: real time      7.6537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4917053E-04  (-0.1790900E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3148133 magnetization       0.0746052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.26030873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69870474
  PAW double counting   =     84606.42860614   -92040.34572586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.20521294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14021975 eV

  energy without entropy =    -1009.14021975  energy(sigma->0) =    -1009.14021975


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




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


    POTLOK:  cpu time      0.4758: real time      0.4769
    SETDIJ:  cpu time      1.7721: real time      1.7763
    TRIAL :  cpu time      1.8843: real time      1.8890
    CORREC:  cpu time      3.0693: real time      3.0768
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.3528: real time      7.3708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2061707E-04  (-0.1803136E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3152076 magnetization       0.0745969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.27241711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69950576
  PAW double counting   =     84606.41902375   -92040.34122513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.18884453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14024037 eV

  energy without entropy =    -1009.14024037  energy(sigma->0) =    -1009.14024037


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




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


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      1.7923: real time      1.7966
    TRIAL :  cpu time      1.7965: real time      1.8010
    CORREC:  cpu time      3.1132: real time      3.1208
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3148: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2388401E-04  (-0.1049929E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3152662 magnetization       0.0746011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.31014677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70138422
  PAW double counting   =     84606.42450335   -92040.36355984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.13616211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14026426 eV

  energy without entropy =    -1009.14026426  energy(sigma->0) =    -1009.14026426


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




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


    POTLOK:  cpu time      0.5233: real time      0.5245
    SETDIJ:  cpu time      1.8137: real time      1.8180
    TRIAL :  cpu time      1.8472: real time      1.8518
    CORREC:  cpu time      3.1035: real time      3.1110
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.4445: real time      7.4626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106123E-04  (-0.1569470E-04)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3155462 magnetization       0.0746049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.31033387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70142265
  PAW double counting   =     84606.41771504   -92040.35579387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.13700216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14027532 eV

  energy without entropy =    -1009.14027532  energy(sigma->0) =    -1009.14027532


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.8000: real time      1.8042
    TRIAL :  cpu time      1.8737: real time      1.8784
    CORREC:  cpu time      3.0903: real time      3.0978
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.3647: real time      7.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815286E-04  (-0.9352241E-05)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3156389 magnetization       0.0745919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.33512630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70248455
  PAW double counting   =     84606.43319843   -92040.38239732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.10216973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14029347 eV

  energy without entropy =    -1009.14029347  energy(sigma->0) =    -1009.14029347


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




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


    POTLOK:  cpu time      0.4731: real time      0.4743
    SETDIJ:  cpu time      1.7756: real time      1.7798
    TRIAL :  cpu time      1.8911: real time      1.8957
    CORREC:  cpu time      3.1549: real time      3.1626
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4402: real time      7.4586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036214E-04  (-0.9337101E-05)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3159030 magnetization       0.0745771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.33301366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70245783
  PAW double counting   =     84606.43100434   -92040.38089546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.10357378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14030383 eV

  energy without entropy =    -1009.14030383  energy(sigma->0) =    -1009.14030383


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




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


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8108: real time      1.8151
    TRIAL :  cpu time      1.7936: real time      1.7980
    CORREC:  cpu time      3.1618: real time      3.1695
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3623: real time      7.3802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093242E-04  (-0.8500136E-05)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3158682 magnetization       0.0745824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.35193295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70321269
  PAW double counting   =     84606.45293448   -92040.41515462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.07309125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14031476 eV

  energy without entropy =    -1009.14031476  energy(sigma->0) =    -1009.14031476


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




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


    POTLOK:  cpu time      0.4743: real time      0.4758
    SETDIJ:  cpu time      1.8317: real time      1.8361
    TRIAL :  cpu time      1.9163: real time      1.9211
    CORREC:  cpu time      3.1169: real time      3.1244
    EDDIAG:  cpu time      0.4927: real time      0.4939
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.9978: real time      8.0178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9352923E-05  (-0.7698003E-05)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3163044 magnetization       0.0745792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58990149
  Ewald energy   TEWEN  =     -1482.32302620
  -Hartree energ DENC   =    -67983.32384394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70208204
  PAW double counting   =     84606.41962565   -92040.36986697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.11203778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14032412 eV

  energy without entropy =    -1009.14032412  energy(sigma->0) =    -1009.14032412


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


  average scaling for gradient   0.2382


 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 -86.8323       2 -53.7288       3 -54.0755       4 -54.2514       5 -53.7236
       6 -51.8597       7 -51.7795       8 -51.9623       9 -52.1691      10-106.0123
      11-105.8273      12-105.3992      13-105.7183      14-105.3168      15-106.0146
      16-104.9941      17-105.6932      18-105.5854      19-105.4528      20-105.5629
      21-105.4007      22-105.2445      23-105.6733      24 -84.8590      25 -85.4994
      26 -85.1799      27 -85.9689      28 -85.2955      29 -85.3047      30 -84.8834
      31 -85.2626      32 -85.9588      33 -85.5107      34 -84.8400      35 -85.2467
      36 -84.9752      37 -85.3286      38-125.3067      39-125.5201      40-126.1124
      41-123.6191      42-125.4366      43-126.6589      44-125.2296      45-125.4126
      46-125.2772      47-125.6625      48-125.4808      49-123.7635      50-123.9396
      51-126.7978      52-124.6718      53-125.4821      54-125.1663      55-126.1532
      56-125.0681      57-125.6051      58-125.3472      59-123.8701      60-125.3684
      61-126.6702      62-123.8513      63-126.0814      64-125.0747      65-123.7402
      66-126.1042      67-123.6122      68-125.2408      69-125.2845      70-126.4606
      71-125.3857      72-125.0504      73-125.5529      74-124.9906      75-125.4209
      76-125.3602      77-125.1202      78-125.9654      79-125.9486      80-125.0202
      81-125.6754      82-125.6307      83-125.5288      84-125.2281      85-125.3849
      86-125.1697      87-125.0065      88-124.9034      89-125.2190      90-125.1265
      91-125.1842      92-125.2461      93-126.6373      94-125.1919      95-123.8414
      96-125.8279      97-125.3295      98-125.2509      99-123.9581     100-126.2688
     101-123.7716     102-126.2216     103-123.8357     104-125.3312     105-125.1775
     106-126.5440     107-125.8243     108-125.3540     109-125.2635
 
 
 
 E-fermi :   1.2245     XC(G=0):  -6.4530     alpha+bet : -5.9322

 Fermi energy:         1.2245034291

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1995      1.00000
      2    -140.0264      1.00000
      3    -139.6728      1.00000
      4    -139.6721      1.00000
      5    -138.1005      1.00000
      6    -137.8976      1.00000
      7    -137.7948      1.00000
      8    -137.7145      1.00000
      9    -114.2365      1.00000
     10    -106.8391      1.00000
     11    -106.8366      1.00000
     12    -106.6508      1.00000
     13    -106.5422      1.00000
     14    -106.5186      1.00000
     15    -106.4983      1.00000
     16    -106.4093      1.00000
     17    -106.3867      1.00000
     18    -106.2782      1.00000
     19    -106.2238      1.00000
     20    -106.2233      1.00000
     21    -106.1399      1.00000
     22    -106.0660      1.00000
     23    -105.8174      1.00000
     24     -94.4524      1.00000
     25     -94.4320      1.00000
     26     -94.3720      1.00000
     27     -94.2724      1.00000
     28     -94.2556      1.00000
     29     -94.2015      1.00000
     30     -93.9158      1.00000
     31     -93.9149      1.00000
     32     -93.9031      1.00000
     33     -93.9013      1.00000
     34     -93.8521      1.00000
     35     -93.8510      1.00000
     36     -92.3480      1.00000
     37     -92.3148      1.00000
     38     -92.2850      1.00000
     39     -92.1445      1.00000
     40     -92.1038      1.00000
     41     -92.0920      1.00000
     42     -92.0485      1.00000
     43     -91.9904      1.00000
     44     -91.9897      1.00000
     45     -91.9596      1.00000
     46     -91.9187      1.00000
     47     -91.9067      1.00000
     48     -70.1952      1.00000
     49     -70.1668      1.00000
     50     -70.0499      1.00000
     51     -66.5817      1.00000
     52     -66.5761      1.00000
     53     -66.5658      1.00000
     54     -66.5646      1.00000
     55     -66.5566      1.00000
     56     -66.5563      1.00000
     57     -66.3918      1.00000
     58     -66.3842      1.00000
     59     -66.3632      1.00000
     60     -66.2824      1.00000
     61     -66.2755      1.00000
     62     -66.2726      1.00000
     63     -66.2567      1.00000
     64     -66.2547      1.00000
     65     -66.2500      1.00000
     66     -66.2395      1.00000
     67     -66.2105      1.00000
     68     -66.1901      1.00000
     69     -66.1640      1.00000
     70     -66.1440      1.00000
     71     -66.1423      1.00000
     72     -66.1168      1.00000
     73     -66.1072      1.00000
     74     -66.0861      1.00000
     75     -66.0368      1.00000
     76     -66.0078      1.00000
     77     -65.9786      1.00000
     78     -65.9785      1.00000
     79     -65.9743      1.00000
     80     -65.9608      1.00000
     81     -65.9576      1.00000
     82     -65.9214      1.00000
     83     -65.9166      1.00000
     84     -65.9000      1.00000
     85     -65.8758      1.00000
     86     -65.8313      1.00000
     87     -65.8247      1.00000
     88     -65.8030      1.00000
     89     -65.7586      1.00000
     90     -65.5835      1.00000
     91     -65.5406      1.00000
     92     -65.5132      1.00000
     93     -25.5553      1.00000
     94     -25.2337      1.00000
     95     -24.8998      1.00000
     96     -24.8836      1.00000
     97     -24.8470      1.00000
     98     -24.8192      1.00000
     99     -24.6424      1.00000
    100     -24.5983      1.00000
    101     -24.5491      1.00000
    102     -24.4905      1.00000
    103     -24.2724      1.00000
    104     -24.1880      1.00000
    105     -24.1662      1.00000
    106     -24.1076      1.00000
    107     -23.7790      1.00000
    108     -23.3054      1.00000
    109     -23.1342      1.00000
    110     -23.0858      1.00000
    111     -23.0633      1.00000
    112     -22.8660      1.00000
    113     -22.8562      1.00000
    114     -22.7962      1.00000
    115     -22.6125      1.00000
    116     -22.6037      1.00000
    117     -22.5147      1.00000
    118     -22.4819      1.00000
    119     -22.4630      1.00000
    120     -22.4028      1.00000
    121     -22.3305      1.00000
    122     -22.3096      1.00000
    123     -22.2645      1.00000
    124     -22.2275      1.00000
    125     -22.1583      1.00000
    126     -22.1293      1.00000
    127     -22.1231      1.00000
    128     -22.0986      1.00000
    129     -22.0971      1.00000
    130     -22.0925      1.00000
    131     -22.0617      1.00000
    132     -22.0410      1.00000
    133     -22.0078      1.00000
    134     -21.9779      1.00000
    135     -21.9615      1.00000
    136     -21.9345      1.00000
    137     -21.8962      1.00000
    138     -21.8849      1.00000
    139     -21.8668      1.00000
    140     -21.8237      1.00000
    141     -21.8081      1.00000
    142     -21.7959      1.00000
    143     -21.7811      1.00000
    144     -21.7713      1.00000
    145     -21.7402      1.00000
    146     -21.7256      1.00000
    147     -21.7003      1.00000
    148     -21.6897      1.00000
    149     -21.6780      1.00000
    150     -21.6460      1.00000
    151     -21.6088      1.00000
    152     -21.5886      1.00000
    153     -21.0998      1.00000
    154     -20.7482      1.00000
    155     -20.6416      1.00000
    156     -20.6283      1.00000
    157     -20.4038      1.00000
    158     -20.1167      1.00000
    159     -20.0550      1.00000
    160     -20.0092      1.00000
    161     -19.9602      1.00000
    162     -19.9139      1.00000
    163     -19.8649      1.00000
    164     -19.7812      1.00000
    165     -13.9747      1.00000
    166     -13.1997      1.00000
    167     -13.1720      1.00000
    168     -13.0823      1.00000
    169     -12.8790      1.00000
    170     -12.5528      1.00000
    171     -12.1304      1.00000
    172     -12.0677      1.00000
    173     -12.0326      1.00000
    174     -11.9978      1.00000
    175     -11.7322      1.00000
    176     -11.7016      1.00000
    177     -11.6522      1.00000
    178     -11.4403      1.00000
    179     -11.2979      1.00000
    180     -10.7584      1.00000
    181     -10.7057      1.00000
    182     -10.6446      1.00000
    183     -10.6191      1.00000
    184     -10.4064      1.00000
    185     -10.2512      1.00000
    186     -10.1956      1.00000
    187     -10.1218      1.00000
    188     -10.0985      1.00000
    189     -10.0271      1.00000
    190      -9.9751      1.00000
    191      -9.8761      1.00000
    192      -9.8148      1.00000
    193      -9.7403      1.00000
    194      -9.6837      1.00000
    195      -9.5870      1.00000
    196      -9.5683      1.00000
    197      -9.4631      1.00000
    198      -9.4128      1.00000
    199      -9.3435      1.00000
    200      -9.3053      1.00000
    201      -9.2675      1.00000
    202      -9.2179      1.00000
    203      -9.1093      1.00000
    204      -9.0698      1.00000
    205      -9.0223      1.00000
    206      -8.9748      1.00000
    207      -8.8821      1.00000
    208      -8.8749      1.00000
    209      -8.8418      1.00000
    210      -8.8263      1.00000
    211      -8.7834      1.00000
    212      -8.7633      1.00000
    213      -8.7493      1.00000
    214      -8.7000      1.00000
    215      -8.6599      1.00000
    216      -8.6015      1.00000
    217      -8.5582      1.00000
    218      -8.5049      1.00000
    219      -8.4723      1.00000
    220      -8.4171      1.00000
    221      -8.3796      1.00000
    222      -8.2907      1.00000
    223      -8.1996      1.00000
    224      -8.1550      1.00000
    225      -7.8702      1.00000
    226      -7.6968      1.00000
    227      -7.5893      1.00000
    228      -7.5045      1.00000
    229      -7.4577      1.00000
    230      -7.3908      1.00000
    231      -7.3520      1.00000
    232      -7.2756      1.00000
    233      -7.0835      1.00000
    234      -7.0650      1.00000
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    236      -6.9923      1.00000
    237      -6.9530      1.00000
    238      -6.8844      1.00000
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    240      -6.8223      1.00000
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    264      -6.0619      1.00000
    265      -5.9904      1.00000
    266      -5.9846      1.00000
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    300      -5.0390      1.00000
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    302      -5.0167      1.00000
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    304      -4.9765      1.00000
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    316      -4.5877      1.00000
    317      -4.5760      1.00000
    318      -4.5283      1.00000
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    320      -4.4684      1.00000
    321      -4.4089      1.00000
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    389       4.1060      0.00000
    390       4.4305      0.00000
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    414       6.3710      0.00000
    415       6.4086      0.00000
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    417       6.5230      0.00000
    418       6.5672      0.00000
    419       6.6039      0.00000
    420       6.6300      0.00000
    421       6.6448      0.00000
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    423       6.7123      0.00000
    424       6.7588      0.00000
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    520       9.5167      0.00000
 Fermi energy:         1.2245034291

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1994      1.00000
      2    -140.0264      1.00000
      3    -139.6725      1.00000
      4    -139.6722      1.00000
      5    -138.1006      1.00000
      6    -137.8976      1.00000
      7    -137.7948      1.00000
      8    -137.7145      1.00000
      9    -114.1039      1.00000
     10    -106.8390      1.00000
     11    -106.8366      1.00000
     12    -106.6508      1.00000
     13    -106.5422      1.00000
     14    -106.5186      1.00000
     15    -106.4984      1.00000
     16    -106.4094      1.00000
     17    -106.3867      1.00000
     18    -106.2783      1.00000
     19    -106.2238      1.00000
     20    -106.2232      1.00000
     21    -106.1399      1.00000
     22    -106.0658      1.00000
     23    -105.8173      1.00000
     24     -94.4524      1.00000
     25     -94.4320      1.00000
     26     -94.3720      1.00000
     27     -94.2724      1.00000
     28     -94.2556      1.00000
     29     -94.2015      1.00000
     30     -93.9158      1.00000
     31     -93.9151      1.00000
     32     -93.9031      1.00000
     33     -93.9015      1.00000
     34     -93.8521      1.00000
     35     -93.8512      1.00000
     36     -92.3479      1.00000
     37     -92.3151      1.00000
     38     -92.2850      1.00000
     39     -92.1445      1.00000
     40     -92.1038      1.00000
     41     -92.0920      1.00000
     42     -92.0485      1.00000
     43     -91.9904      1.00000
     44     -91.9897      1.00000
     45     -91.9597      1.00000
     46     -91.9190      1.00000
     47     -91.9068      1.00000
     48     -70.0251      1.00000
     49     -70.0072      1.00000
     50     -69.9491      1.00000
     51     -66.5817      1.00000
     52     -66.5761      1.00000
     53     -66.5657      1.00000
     54     -66.5646      1.00000
     55     -66.5566      1.00000
     56     -66.5563      1.00000
     57     -66.3918      1.00000
     58     -66.3842      1.00000
     59     -66.3632      1.00000
     60     -66.2824      1.00000
     61     -66.2755      1.00000
     62     -66.2726      1.00000
     63     -66.2567      1.00000
     64     -66.2546      1.00000
     65     -66.2501      1.00000
     66     -66.2395      1.00000
     67     -66.2105      1.00000
     68     -66.1902      1.00000
     69     -66.1641      1.00000
     70     -66.1440      1.00000
     71     -66.1423      1.00000
     72     -66.1168      1.00000
     73     -66.1072      1.00000
     74     -66.0862      1.00000
     75     -66.0369      1.00000
     76     -66.0078      1.00000
     77     -65.9786      1.00000
     78     -65.9785      1.00000
     79     -65.9745      1.00000
     80     -65.9607      1.00000
     81     -65.9576      1.00000
     82     -65.9214      1.00000
     83     -65.9166      1.00000
     84     -65.9000      1.00000
     85     -65.8758      1.00000
     86     -65.8313      1.00000
     87     -65.8243      1.00000
     88     -65.8024      1.00000
     89     -65.7587      1.00000
     90     -65.5835      1.00000
     91     -65.5405      1.00000
     92     -65.5131      1.00000
     93     -25.5511      1.00000
     94     -25.2300      1.00000
     95     -24.8980      1.00000
     96     -24.8816      1.00000
     97     -24.8466      1.00000
     98     -24.8121      1.00000
     99     -24.6401      1.00000
    100     -24.5978      1.00000
    101     -24.5452      1.00000
    102     -24.4902      1.00000
    103     -24.2723      1.00000
    104     -24.1879      1.00000
    105     -24.1660      1.00000
    106     -24.1075      1.00000
    107     -23.7736      1.00000
    108     -23.2988      1.00000
    109     -23.1295      1.00000
    110     -23.0820      1.00000
    111     -23.0630      1.00000
    112     -22.8564      1.00000
    113     -22.8523      1.00000
    114     -22.7885      1.00000
    115     -22.6119      1.00000
    116     -22.5930      1.00000
    117     -22.5110      1.00000
    118     -22.4763      1.00000
    119     -22.4601      1.00000
    120     -22.4026      1.00000
    121     -22.3271      1.00000
    122     -22.3062      1.00000
    123     -22.2602      1.00000
    124     -22.2271      1.00000
    125     -22.1448      1.00000
    126     -22.1288      1.00000
    127     -22.1186      1.00000
    128     -22.0959      1.00000
    129     -22.0952      1.00000
    130     -22.0872      1.00000
    131     -22.0580      1.00000
    132     -22.0394      1.00000
    133     -22.0069      1.00000
    134     -21.9759      1.00000
    135     -21.9612      1.00000
    136     -21.9312      1.00000
    137     -21.8960      1.00000
    138     -21.8840      1.00000
    139     -21.8658      1.00000
    140     -21.8185      1.00000
    141     -21.8071      1.00000
    142     -21.7946      1.00000
    143     -21.7810      1.00000
    144     -21.7712      1.00000
    145     -21.7399      1.00000
    146     -21.7254      1.00000
    147     -21.6997      1.00000
    148     -21.6893      1.00000
    149     -21.6779      1.00000
    150     -21.6459      1.00000
    151     -21.6085      1.00000
    152     -21.5885      1.00000
    153     -21.0357      1.00000
    154     -20.7482      1.00000
    155     -20.6273      1.00000
    156     -20.6249      1.00000
    157     -20.3634      1.00000
    158     -20.1110      1.00000
    159     -20.0549      1.00000
    160     -20.0092      1.00000
    161     -19.9437      1.00000
    162     -19.9117      1.00000
    163     -19.8446      1.00000
    164     -19.7798      1.00000
    165     -13.9722      1.00000
    166     -13.1979      1.00000
    167     -13.1703      1.00000
    168     -13.0807      1.00000
    169     -12.8755      1.00000
    170     -12.5506      1.00000
    171     -12.1286      1.00000
    172     -12.0654      1.00000
    173     -12.0321      1.00000
    174     -11.9970      1.00000
    175     -11.7308      1.00000
    176     -11.7009      1.00000
    177     -11.6511      1.00000
    178     -11.4394      1.00000
    179     -11.2976      1.00000
    180     -10.7563      1.00000
    181     -10.7042      1.00000
    182     -10.6423      1.00000
    183     -10.6159      1.00000
    184     -10.4037      1.00000
    185     -10.2487      1.00000
    186     -10.1927      1.00000
    187     -10.1208      1.00000
    188     -10.0966      1.00000
    189     -10.0250      1.00000
    190      -9.9729      1.00000
    191      -9.8747      1.00000
    192      -9.8129      1.00000
    193      -9.7376      1.00000
    194      -9.6820      1.00000
    195      -9.5836      1.00000
    196      -9.5672      1.00000
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    198      -9.4117      1.00000
    199      -9.3401      1.00000
    200      -9.3028      1.00000
    201      -9.2649      1.00000
    202      -9.2157      1.00000
    203      -9.1058      1.00000
    204      -9.0685      1.00000
    205      -9.0211      1.00000
    206      -8.9730      1.00000
    207      -8.8810      1.00000
    208      -8.8729      1.00000
    209      -8.8413      1.00000
    210      -8.8257      1.00000
    211      -8.7821      1.00000
    212      -8.7625      1.00000
    213      -8.7480      1.00000
    214      -8.6985      1.00000
    215      -8.6585      1.00000
    216      -8.6004      1.00000
    217      -8.5573      1.00000
    218      -8.5028      1.00000
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    220      -8.4165      1.00000
    221      -8.3791      1.00000
    222      -8.2891      1.00000
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    224      -8.1535      1.00000
    225      -7.8582      1.00000
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    236      -6.9869      1.00000
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    239      -6.8432      1.00000
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    256      -6.3185      1.00000
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    260      -6.1882      1.00000
    261      -6.1726      1.00000
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    263      -6.0955      1.00000
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    265      -5.9890      1.00000
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    300      -5.0310      1.00000
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    487       8.4808      0.00000
    488       8.4959      0.00000
    489       8.5627      0.00000
    490       8.5915      0.00000
    491       8.6398      0.00000
    492       8.6470      0.00000
    493       8.6714      0.00000
    494       8.7117      0.00000
    495       8.7523      0.00000
    496       8.7694      0.00000
    497       8.7813      0.00000
    498       8.8097      0.00000
    499       8.8687      0.00000
    500       8.8785      0.00000
    501       8.9445      0.00000
    502       8.9497      0.00000
    503       8.9760      0.00000
    504       8.9870      0.00000
    505       9.0087      0.00000
    506       9.0718      0.00000
    507       9.1047      0.00000
    508       9.1164      0.00000
    509       9.1600      0.00000
    510       9.1897      0.00000
    511       9.2329      0.00000
    512       9.2556      0.00000
    513       9.2753      0.00000
    514       9.2970      0.00000
    515       9.3211      0.00000
    516       9.3481      0.00000
    517       9.4149      0.00000
    518       9.4196      0.00000
    519       9.4588      0.00000
    520       9.5212      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.917  16.112 -16.336  -0.004   0.017  -0.000  -0.004   0.015
 16.112   3.725  -6.565   0.005   0.005   0.006   0.006   0.006
-16.336  -6.565  15.466  -0.006  -0.005  -0.007   0.000  -0.001
 -0.004   0.005  -0.006 -73.480   0.016   0.040 -64.060   0.015
  0.017   0.005  -0.005   0.016 -73.382  -0.009   0.015 -63.977
 -0.000   0.006  -0.007   0.040  -0.009 -73.414   0.035  -0.006
 -0.004   0.006   0.000 -64.060   0.015   0.035 -55.901   0.013
  0.015   0.006  -0.001   0.015 -63.977  -0.006   0.013 -55.832
 -0.001   0.006  -0.003   0.035  -0.006 -64.004   0.030  -0.005
 -0.025  -0.011   0.039   8.429   0.002   0.013   4.884  -0.003
 -0.021  -0.017   0.044   0.002   8.485  -0.012  -0.003   4.930
 -0.022  -0.012   0.029   0.013  -0.012   8.464   0.006  -0.018
  0.046  -0.004   0.026  -0.004  -0.002  -0.009  -0.002   0.001
  0.020   0.001   0.022   0.006  -0.011  -0.002   0.007  -0.008
  0.041  -0.009   0.019   0.004   0.008   0.001   0.003   0.008
 -0.005   0.007   0.027  -0.002  -0.007   0.007   0.001  -0.004
  0.036  -0.007   0.019   0.009   0.000  -0.005   0.008   0.001
 -0.023   0.008  -0.049   0.010   0.010   0.019   0.010   0.007
 -0.000   0.006  -0.047   0.003   0.018   0.010   0.004   0.017
 -0.037   0.009  -0.006  -0.002  -0.001   0.001  -0.004   0.002
  0.032   0.005  -0.069   0.010   0.019   0.011   0.007   0.016
 -0.028   0.007  -0.022  -0.003   0.004   0.008  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.029  -0.018  -0.015
 -0.013  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.026
  0.032  -0.005   0.006   0.004  -0.015   0.001   0.004  -0.015
 -0.045  -0.030   0.010  -0.015  -0.031  -0.030  -0.015  -0.030
  0.021  -0.009   0.006   0.004  -0.007  -0.014   0.003  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.003
  0.007   0.000  -0.023   0.004   0.001   0.000   0.001  -0.000
  0.003  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.002   0.003
  0.004   0.000  -0.014  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.005   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.007   0.016
 -0.006  -0.010  -0.003   0.004   0.010   0.015  -0.000   0.006
 -0.001  -0.003  -0.001  -0.013  -0.001   0.024  -0.011  -0.004
  0.002   0.004   0.003   0.009  -0.031   0.001   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.009   0.007   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.001   0.001   0.028  -0.002
  0.001   0.001   0.001   0.033  -0.001  -0.020   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.884  16.073 -16.334   0.005   0.037   0.017   0.005   0.033
 16.073   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.005
-16.334  -6.501  15.853   0.021   0.036   0.032   0.012   0.023
  0.005   0.000   0.021 -73.346   0.003   0.015 -63.955   0.009
  0.037  -0.006   0.036   0.003 -73.304  -0.006   0.009 -63.911
  0.017  -0.004   0.032   0.015  -0.006 -73.329   0.019   0.004
  0.005  -0.000   0.012 -63.955   0.009   0.019 -55.816   0.012
  0.033  -0.005   0.023   0.009 -63.911   0.004   0.012 -55.773
  0.016  -0.004   0.018   0.019   0.004 -63.934   0.021   0.010
  0.006  -0.001  -0.026   8.519  -0.060  -0.054   4.974  -0.067
  0.029  -0.000  -0.029  -0.060   8.464  -0.088  -0.067   4.912
  0.025   0.004  -0.046  -0.054  -0.088   8.467  -0.061  -0.098
  0.020   0.029  -0.037   0.002   0.010   0.001  -0.000   0.009
  0.008   0.031  -0.039   0.014  -0.001   0.010   0.010  -0.003
  0.022   0.010  -0.017   0.008   0.013   0.005   0.008   0.009
  0.002   0.046  -0.054   0.010   0.009   0.023   0.009   0.006
  0.010   0.014  -0.020   0.017   0.005  -0.002   0.016   0.004
  0.030  -0.014  -0.066  -0.005  -0.008   0.000  -0.006  -0.005
  0.042  -0.016  -0.070  -0.014  -0.001  -0.008  -0.012  -0.000
 -0.003  -0.004  -0.014  -0.006  -0.014  -0.002  -0.004  -0.013
  0.070  -0.024  -0.109  -0.008  -0.012  -0.019  -0.005  -0.010
  0.014  -0.007  -0.029  -0.010  -0.002  -0.004  -0.007  -0.002
 -0.078  -0.040   0.020   0.029   0.008   0.017   0.028   0.007
 -0.089  -0.041   0.021   0.032   0.022   0.008   0.030   0.022
 -0.019  -0.013   0.009  -0.003   0.035  -0.011  -0.003   0.033
 -0.134  -0.060   0.031   0.008   0.038   0.036   0.007   0.037
 -0.037  -0.018   0.008  -0.011   0.002   0.028  -0.011   0.001
  0.003   0.002   0.000   0.014   0.010   0.026   0.011   0.007
  0.002   0.003   0.006   0.027   0.033   0.030   0.019   0.024
 -0.000   0.001   0.006   0.014   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.003  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.034   0.016   0.003   0.024
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.030  -0.031  -0.051  -0.031  -0.029
 -0.007   0.005  -0.005  -0.042  -0.076  -0.066  -0.049  -0.078
 -0.001   0.004  -0.002  -0.032  -0.046  -0.022  -0.032  -0.052
  0.003  -0.001   0.003   0.017  -0.000   0.025   0.021  -0.002
 -0.003   0.004  -0.003  -0.022  -0.053  -0.045  -0.019  -0.062
 -0.004   0.000  -0.002  -0.011  -0.033  -0.031  -0.004  -0.034
  0.002   0.000   0.001   0.016   0.005  -0.007   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.113   0.086   0.044  -0.122  -0.093  -0.047   0.004   0.004   0.003  -0.154  -0.156  -0.047  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.113  -0.002   2.284   0.269   0.286  -0.318  -0.287  -0.306   0.011   0.007   0.008   0.020   0.031  -0.012   0.046
  0.001   0.086  -0.002   0.269   2.441   0.368  -0.287  -0.485  -0.392   0.007   0.015   0.010   0.030   0.036   0.024   0.040
  0.001   0.044  -0.002   0.286   0.368   2.489  -0.306  -0.392  -0.537   0.008   0.010   0.016   0.072   0.044   0.007   0.086
 -0.000  -0.122   0.001  -0.318  -0.287  -0.306   0.358   0.306   0.327  -0.009  -0.008  -0.009  -0.022  -0.033   0.013  -0.051
 -0.001  -0.093   0.002  -0.287  -0.485  -0.392   0.306   0.536   0.418  -0.008  -0.014  -0.011  -0.033  -0.039  -0.026  -0.043
 -0.001  -0.047   0.002  -0.306  -0.392  -0.537   0.327   0.418   0.593  -0.009  -0.011  -0.015  -0.078  -0.049  -0.008  -0.094
 -0.000   0.004  -0.000   0.011   0.007   0.008  -0.009  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.015   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.154   0.000   0.020   0.030   0.072  -0.022  -0.033  -0.078   0.000   0.001   0.002   1.964  -0.032  -0.017  -0.038
 -0.001  -0.156   0.000   0.031   0.036   0.044  -0.033  -0.039  -0.049   0.000   0.001   0.002  -0.032   1.972  -0.012  -0.039
 -0.000  -0.047  -0.000  -0.012   0.024   0.007   0.013  -0.026  -0.008   0.000   0.000   0.001  -0.017  -0.012   1.998  -0.017
 -0.001  -0.224   0.000   0.046   0.040   0.086  -0.051  -0.043  -0.094   0.002   0.001   0.002  -0.038  -0.039  -0.017   1.948
 -0.000  -0.068   0.000   0.024   0.023  -0.002  -0.026  -0.025   0.002   0.001   0.001  -0.000  -0.016  -0.014  -0.010  -0.017
 -0.000   0.010   0.000  -0.021  -0.020  -0.026   0.023   0.022   0.028  -0.001  -0.001  -0.001  -0.006   0.001   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.026   0.024  -0.001  -0.001  -0.001   0.001  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.002  -0.012  -0.002   0.002   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.038  -0.038   0.025   0.042   0.041  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.009
 -0.000   0.002   0.000  -0.006  -0.010  -0.016   0.006   0.011   0.018  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.002   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.013   0.007   0.008   0.010  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.018  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.002   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.002   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.002  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.655  -0.001   0.279   0.319   0.327  -0.304  -0.348  -0.356   0.009   0.010   0.010   0.132   0.133   0.070   0.183
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.279  -0.001   0.117   0.114   0.117  -0.124  -0.128  -0.132   0.004   0.003   0.003   0.077   0.077  -0.005   0.046
  0.001   0.319  -0.001   0.114   0.146   0.135  -0.128  -0.162  -0.153   0.003   0.004   0.004   0.042   0.075   0.070   0.101
  0.001   0.327  -0.001   0.117   0.135   0.154  -0.132  -0.153  -0.169   0.003   0.004   0.005   0.077   0.041  -0.001   0.100
 -0.000  -0.304   0.001  -0.124  -0.128  -0.132   0.132   0.143   0.148  -0.004  -0.004  -0.004  -0.084  -0.083   0.005  -0.050
 -0.001  -0.348   0.001  -0.128  -0.162  -0.153   0.143   0.180   0.172  -0.004  -0.005  -0.005  -0.046  -0.081  -0.076  -0.110
 -0.001  -0.356   0.001  -0.132  -0.153  -0.169   0.148   0.172   0.186  -0.004  -0.005  -0.005  -0.084  -0.045   0.001  -0.109
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.132  -0.001   0.077   0.042   0.077  -0.084  -0.046  -0.084   0.003   0.001   0.003   0.019   0.023   0.014   0.033
  0.000   0.133  -0.001   0.077   0.075   0.041  -0.083  -0.081  -0.045   0.003   0.003   0.001   0.023   0.020   0.012   0.034
  0.000   0.070  -0.001  -0.005   0.070  -0.001   0.005  -0.076   0.001  -0.000   0.003  -0.000   0.014   0.012   0.000   0.017
  0.001   0.183  -0.001   0.046   0.101   0.100  -0.050  -0.110  -0.109   0.002   0.004   0.004   0.033   0.034   0.017   0.042
  0.000   0.076  -0.001  -0.018   0.026   0.067   0.020  -0.028  -0.073  -0.001   0.001   0.003   0.014   0.015   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.010   0.000  -0.004  -0.005  -0.004   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.015   0.000  -0.005  -0.007  -0.006   0.005   0.007   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.003  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.002   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2490: real time      0.2496
    STRESS:  cpu time      2.9932: real time      3.0002
    FORCOR:  cpu time      0.4153: real time      0.4163
    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   965.58990   965.58990   965.58990
  Ewald     146.26867  1927.36644 -3556.29760  1588.27299  -726.60691  1633.35554
  Hartree 23269.39845 24850.29571 19863.68508  1452.21600  -727.51506  1519.99036
  E(xc)   -4581.16721 -4581.43095 -4580.31534     0.43149    -0.14979     0.27977
  Local  -38775.72130-42138.30672-31668.94817 -3041.68873  1462.93406 -3148.42265
  n-local   426.31514   434.14388   416.67464    -5.22202     9.26267    -0.16753
  augment  3760.21909  3760.60105  3762.29271     0.43331    -1.37252    -0.96122
  Kinetic 14788.56234 14786.16685 14797.21114     2.67171   -14.25617    -6.00904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53492     4.42617    -0.10763    -2.88524     2.29629    -1.93476
  in kB      -0.36152     2.99142    -0.07274    -1.94999     1.55195    -1.30761
  external pressure =        0.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.61
      direct lattice vectors                 reciprocal lattice vectors
    13.724781011  0.058649689  0.015745244     0.072682045  0.041939678 -0.000311105
    -6.816329663 11.813116242  0.043432561    -0.000360388  0.084445223 -0.000408834
     0.021631682  0.070708189 14.585814989    -0.000077386 -0.000296728  0.068561315

  length of vectors
    13.724915355 13.638693186 14.586002416     0.083914915  0.084446981  0.068562001


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.380E+03 0.116E+03 0.148E+03   -.384E+03 -.120E+03 -.152E+03   0.353E+01 0.468E+01 0.396E+01
   -.199E+03 0.163E+03 -.205E+03   0.202E+03 -.157E+03 0.207E+03   -.342E+01 -.615E+01 -.198E+01
   -.336E+03 0.371E+03 -.238E+03   0.340E+03 -.365E+03 0.241E+03   -.401E+01 -.544E+01 -.163E+01
   0.261E+03 -.129E+03 0.995E+02   -.266E+03 0.122E+03 -.102E+03   0.511E+01 0.721E+01 0.225E+01
   0.304E+03 -.290E+03 0.300E+03   -.308E+03 0.284E+03 -.302E+03   0.433E+01 0.626E+01 0.217E+01
   0.242E+03 -.176E+03 0.184E+03   -.243E+03 0.168E+03 -.181E+03   0.115E+01 0.765E+01 -.296E+01
   0.427E+03 -.110E+03 0.303E+03   -.430E+03 0.104E+03 -.302E+03   0.331E+01 0.607E+01 -.876E+00
   -.284E+03 0.942E+02 -.259E+03   0.287E+03 -.886E+02 0.257E+03   -.289E+01 -.565E+01 0.233E+01
   -.560E+03 0.149E+03 -.400E+03   0.566E+03 -.145E+03 0.398E+03   -.614E+01 -.424E+01 0.244E+01
   -.178E+03 -.136E+03 0.115E+03   0.177E+03 0.134E+03 -.114E+03   0.675E+00 0.168E+01 -.940E+00
   0.263E+03 -.485E+02 0.151E+03   -.263E+03 0.478E+02 -.150E+03   -.430E+00 0.758E+00 -.930E+00
   -.509E+02 0.187E+03 0.149E+03   0.471E+02 -.190E+03 -.152E+03   0.376E+01 0.309E+01 0.330E+01
   -.285E+03 0.472E+01 -.107E+03   0.284E+03 -.415E+01 0.106E+03   0.206E+00 -.561E+00 0.136E+01
   0.870E+02 -.165E+03 -.894E+02   -.832E+02 0.170E+03 0.934E+02   -.383E+01 -.509E+01 -.398E+01
   0.162E+03 0.166E+03 -.644E+02   -.162E+03 -.165E+03 0.639E+02   0.118E+00 -.178E+01 0.366E+00
   -.112E+03 0.291E+03 0.148E+03   0.107E+03 -.287E+03 -.150E+03   0.505E+01 -.501E+01 0.137E+01
   -.180E+03 -.191E+03 0.209E+03   0.184E+03 0.188E+03 -.200E+03   -.430E+01 0.336E+01 -.825E+01
   -.428E+03 -.148E+03 0.412E+03   0.432E+03 0.147E+03 -.406E+03   -.390E+01 0.141E+01 -.653E+01
   0.822E+02 0.432E+03 0.293E+03   -.849E+02 -.424E+03 -.297E+03   0.261E+01 -.762E+01 0.331E+01
   -.180E+02 -.317E+03 -.249E+03   0.194E+02 0.309E+03 0.250E+03   -.146E+01 0.818E+01 -.126E+01
   0.220E+03 0.148E+03 -.288E+03   -.222E+03 -.147E+03 0.280E+03   0.286E+01 -.919E+00 0.755E+01
   -.498E+02 -.520E+03 -.307E+03   0.546E+02 0.521E+03 0.309E+03   -.490E+01 -.119E+01 -.185E+01
   0.386E+03 0.179E+03 -.297E+03   -.389E+03 -.176E+03 0.288E+03   0.322E+01 -.317E+01 0.851E+01
   -.371E+02 -.983E+02 -.547E+02   0.375E+02 0.988E+02 0.551E+02   -.229E+00 -.532E+00 -.773E+00
   -.172E+02 -.122E+03 -.127E+03   0.176E+02 0.121E+03 0.131E+03   0.361E+00 0.133E+01 -.475E+01
   0.134E+03 0.375E+02 -.109E+03   -.137E+03 -.379E+02 0.107E+03   0.389E+01 0.313E+00 0.248E+01
   0.182E+03 0.859E+02 -.952E+02   -.184E+03 -.839E+02 0.917E+02   0.337E+01 -.255E+01 0.347E+01
   0.111E+03 -.160E+02 -.404E+02   -.110E+03 0.178E+02 0.379E+02   -.905E+00 -.286E+01 0.267E+01
   0.400E+02 -.210E+03 -.132E+03   -.394E+02 0.209E+03 0.136E+03   -.737E+00 0.736E+00 -.457E+01
   -.834E+02 0.770E+02 -.564E+02   0.834E+02 -.766E+02 0.567E+02   0.148E+00 -.582E+00 -.231E+00
   0.274E+02 0.135E+03 0.859E+02   -.280E+02 -.134E+03 -.900E+02   0.187E+00 -.636E+00 0.466E+01
   -.137E+03 -.661E+01 0.511E+02   0.140E+03 0.511E+01 -.474E+02   -.261E+01 0.271E+01 -.407E+01
   -.176E+01 0.198E+03 0.159E+03   0.133E+01 -.197E+03 -.164E+03   -.610E+00 -.207E+01 0.544E+01
   0.177E+02 0.968E+02 0.824E+02   -.179E+02 -.973E+02 -.825E+02   0.175E+00 0.554E+00 0.485E+00
   -.177E+03 -.110E+03 0.167E+03   0.181E+03 0.111E+03 -.165E+03   -.389E+01 -.739E-01 -.207E+01
   0.910E+02 -.636E+02 0.825E+02   -.905E+02 0.633E+02 -.823E+02   -.791E+00 0.300E+00 -.531E+00
   -.105E+03 0.254E+01 0.621E+02   0.103E+03 -.454E+01 -.593E+02   0.167E+01 0.266E+01 -.308E+01
   -.178E+03 0.268E+02 -.203E+03   0.180E+03 -.507E+02 0.219E+03   -.166E+01 0.239E+02 -.163E+02
   -.138E+03 0.747E+01 -.297E+03   0.139E+03 -.361E+02 0.313E+03   -.131E+01 0.287E+02 -.160E+02
   0.174E+03 -.136E+03 -.333E+03   -.167E+03 0.148E+03 0.358E+03   -.791E+01 -.122E+02 -.256E+02
   -.287E+03 -.409E+02 0.208E+03   0.310E+03 0.437E+02 -.214E+03   -.231E+02 -.279E+01 0.598E+01
   0.162E+03 -.148E+02 0.237E+03   -.166E+03 0.425E+02 -.250E+03   0.391E+01 -.276E+02 0.132E+02
   0.181E+03 -.104E+02 -.352E+03   -.171E+03 0.199E+02 0.376E+03   -.106E+02 -.959E+01 -.238E+02
   -.809E+02 -.130E+03 0.133E+03   0.108E+03 0.120E+03 -.134E+03   -.274E+02 0.996E+01 0.107E+01
   0.509E+02 -.220E+03 -.250E+03   -.305E+02 0.234E+03 0.273E+03   -.206E+02 -.146E+02 -.225E+02
   0.160E+03 -.215E+02 0.230E+03   -.162E+03 0.459E+02 -.246E+03   0.246E+01 -.244E+02 0.160E+02
   0.483E+02 0.671E+02 0.398E+03   -.459E+02 -.398E+02 -.416E+03   -.206E+01 -.268E+02 0.175E+02
   -.271E+02 -.573E+02 -.343E+03   0.297E+02 0.306E+02 0.359E+03   -.270E+01 0.268E+02 -.159E+02
   -.960E+02 0.725E+02 0.323E+03   0.113E+03 -.718E+02 -.331E+03   -.169E+02 -.686E+00 0.782E+01
   0.209E+03 -.101E+02 -.172E+03   -.229E+03 0.749E+01 0.173E+03   0.198E+02 0.244E+01 -.623E+00
   -.151E+03 0.167E+03 0.242E+03   0.141E+03 -.181E+03 -.263E+03   0.101E+02 0.137E+02 0.215E+02
   0.200E+02 -.129E+03 -.408E+03   -.364E+02 0.129E+03 0.415E+03   0.165E+02 -.627E+00 -.686E+01
   -.485E+02 0.196E+03 0.267E+03   0.276E+02 -.211E+03 -.289E+03   0.209E+02 0.151E+02 0.219E+02
   0.733E+02 0.130E+03 -.122E+03   -.971E+02 -.117E+03 0.126E+03   0.238E+02 -.121E+02 -.419E+01
   -.163E+03 0.462E+02 0.421E+03   0.154E+03 -.568E+02 -.447E+03   0.822E+01 0.106E+02 0.258E+02
   -.232E+03 -.305E+03 0.125E+03   0.226E+03 0.337E+03 -.119E+03   0.588E+01 -.323E+02 -.621E+01
   -.168E+03 -.309E+03 0.361E+02   0.160E+03 0.342E+03 -.300E+02   0.749E+01 -.330E+02 -.601E+01
   0.391E+03 -.614E+02 -.245E+02   -.418E+03 0.474E+02 0.388E+02   0.273E+02 0.139E+02 -.142E+02
   -.217E+03 0.215E+03 -.237E+03   0.225E+03 -.220E+03 0.252E+03   -.754E+01 0.541E+01 -.150E+02
   -.988E+02 -.362E+03 0.105E+03   0.855E+02 0.394E+03 -.105E+03   0.134E+02 -.320E+02 0.433E+00
   0.424E+03 -.164E+03 -.112E+02   -.453E+03 0.162E+03 0.246E+02   0.288E+02 0.111E+01 -.132E+02
   -.188E+03 0.224E+03 -.159E+03   0.197E+03 -.233E+03 0.170E+03   -.881E+01 0.947E+01 -.114E+02
   0.419E+03 -.230E+03 0.657E+02   -.450E+03 0.228E+03 -.543E+02   0.311E+02 0.243E+01 -.114E+02
   -.677E+02 0.342E+03 0.494E+02   0.914E+02 -.352E+03 -.339E+02   -.238E+02 0.982E+01 -.156E+02
   0.156E+03 -.293E+03 0.100E+03   -.165E+03 0.301E+03 -.110E+03   0.952E+01 -.790E+01 0.106E+02
   -.386E+03 0.197E+03 -.528E+02   0.416E+03 -.194E+03 0.426E+02   -.304E+02 -.292E+01 0.102E+02
   0.277E+03 -.293E+03 0.161E+03   -.290E+03 0.308E+03 -.170E+03   0.127E+02 -.146E+02 0.962E+01
   0.548E+02 -.273E+03 -.343E+02   -.752E+02 0.277E+03 0.191E+02   0.207E+02 -.473E+01 0.154E+02
   -.429E+03 0.394E+02 0.735E+02   0.457E+03 -.268E+02 -.895E+02   -.283E+02 -.128E+02 0.162E+02
   -.416E+03 0.251E+03 -.348E+02   0.444E+03 -.251E+03 0.199E+02   -.286E+02 -.836E+00 0.154E+02
   0.170E+03 0.323E+03 -.129E+03   -.157E+03 -.354E+03 0.127E+03   -.129E+02 0.312E+02 0.129E+01
   0.179E+03 0.291E+03 -.953E+02   -.172E+03 -.322E+03 0.898E+02   -.734E+01 0.314E+02 0.544E+01
   0.166E+03 0.367E+03 -.233E+02   -.160E+03 -.402E+03 0.186E+02   -.602E+01 0.353E+02 0.479E+01
   0.569E+02 -.111E+03 -.310E+03   -.349E+02 0.115E+03 0.334E+03   -.221E+02 -.379E+01 -.240E+02
   0.492E+02 -.228E+03 -.353E+03   -.259E+02 0.240E+03 0.373E+03   -.238E+02 -.119E+02 -.206E+02
   0.868E+02 0.102E+03 -.324E+03   -.980E+02 -.807E+02 0.342E+03   0.110E+02 -.210E+02 -.177E+02
   -.525E+02 0.269E+03 0.321E+03   0.293E+02 -.284E+03 -.344E+03   0.233E+02 0.147E+02 0.233E+02
   -.105E+03 -.947E+02 0.242E+03   0.119E+03 0.718E+02 -.255E+03   -.136E+02 0.223E+02 0.130E+02
   0.193E+03 0.144E+03 -.340E+03   -.205E+03 -.121E+03 0.356E+03   0.124E+02 -.227E+02 -.168E+02
   -.601E+02 0.134E+03 0.334E+03   0.385E+02 -.140E+03 -.358E+03   0.216E+02 0.624E+01 0.245E+02
   0.129E+03 0.110E+03 -.189E+03   -.149E+03 -.939E+02 0.200E+03   0.189E+02 -.155E+02 -.104E+02
   -.129E+03 -.118E+03 0.220E+03   0.149E+03 0.103E+03 -.232E+03   -.197E+02 0.147E+02 0.125E+02
   -.183E+03 -.157E+03 0.420E+03   0.195E+03 0.135E+03 -.436E+03   -.109E+02 0.214E+02 0.157E+02
   0.653E+02 -.363E+03 -.402E+03   -.420E+02 0.378E+03 0.426E+03   -.233E+02 -.144E+02 -.238E+02
   -.440E+02 0.302E+03 0.395E+03   0.207E+02 -.313E+03 -.415E+03   0.242E+02 0.112E+02 0.201E+02
   0.242E+03 -.102E+03 0.381E+03   -.255E+03 0.101E+03 -.403E+03   0.131E+02 0.126E+01 0.223E+02
   -.200E+03 0.668E+02 -.388E+03   0.211E+03 -.646E+02 0.408E+03   -.101E+02 -.177E+01 -.199E+02
   0.255E+03 -.101E+03 0.443E+03   -.265E+03 0.981E+02 -.463E+03   0.927E+01 0.239E+01 0.203E+02
   0.178E+03 -.182E+02 0.301E+03   -.174E+03 0.384E+02 -.323E+03   -.371E+01 -.202E+02 0.229E+02
   -.169E+03 0.628E+01 -.280E+03   0.163E+03 -.254E+02 0.302E+03   0.599E+01 0.192E+02 -.219E+02
   -.325E+03 0.173E+03 -.501E+03   0.336E+03 -.172E+03 0.525E+03   -.116E+02 -.385E+00 -.239E+02
   0.111E+03 -.232E+03 -.689E+02   -.114E+03 0.244E+03 0.488E+02   0.318E+01 -.122E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.142E+03 0.295E+03 0.221E+03   0.549E+01 -.156E+02 0.726E+01
   0.126E+03 0.290E+03 -.811E+02   -.126E+03 -.308E+03 0.556E+02   0.209E+00 0.176E+02 0.254E+02
   -.484E+03 0.515E+02 0.521E+02   0.507E+03 -.578E+02 -.593E+02   -.230E+02 0.625E+01 0.731E+01
   0.230E+03 0.390E+03 -.628E+01   -.235E+03 -.413E+03 -.184E+02   0.543E+01 0.230E+02 0.248E+02
   0.106E+03 0.275E+03 0.654E+00   -.105E+03 -.298E+03 -.232E+02   -.654E+00 0.238E+02 0.225E+02
   -.353E+03 0.676E+02 -.670E+02   0.376E+03 -.747E+02 0.483E+02   -.233E+02 0.710E+01 0.186E+02
   -.605E+03 0.725E+02 0.109E+03   0.626E+03 -.776E+02 -.117E+03   -.208E+02 0.508E+01 0.732E+01
   0.166E+03 -.387E+03 -.175E+03   -.166E+03 0.402E+03 0.166E+03   0.325E+00 -.147E+02 0.890E+01
   0.433E+03 -.598E+02 -.124E+03   -.452E+03 0.642E+02 0.132E+03   0.191E+02 -.437E+01 -.730E+01
   -.845E+02 0.304E+03 0.171E+03   0.844E+02 -.320E+03 -.163E+03   0.105E+00 0.164E+02 -.828E+01
   0.532E+03 -.347E+02 -.783E+02   -.552E+03 0.389E+02 0.856E+02   0.199E+02 -.417E+01 -.720E+01
   0.365E+03 -.573E+02 0.104E+03   -.390E+03 0.647E+02 -.857E+02   0.252E+02 -.748E+01 -.180E+02
   -.123E+03 0.217E+03 0.106E+03   0.126E+03 -.229E+03 -.853E+02   -.281E+01 0.120E+02 -.209E+02
   -.188E+03 0.413E+03 0.234E+03   0.195E+03 -.430E+03 -.227E+03   -.703E+01 0.173E+02 -.791E+01
   -.178E+03 -.330E+03 -.207E+02   0.182E+03 0.356E+03 0.441E+02   -.492E+01 -.265E+02 -.235E+02
   -.969E+02 -.267E+03 0.393E+02   0.973E+02 0.289E+03 -.159E+02   -.443E+00 -.222E+02 -.234E+02
   -.197E+03 -.432E+03 0.872E+02   0.198E+03 0.452E+03 -.633E+02   -.778E+00 -.199E+02 -.240E+02
 -----------------------------------------------------------------------------------------------
   0.841E+01 -.407E+01 0.600E-01   -.199E-12 -.512E-12 0.554E-12   -.870E+01 0.464E+01 -.127E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.27349      4.08463      5.15910        -0.013267      0.043581      0.217948
      1.54355      5.24096     11.29876        -0.240846     -0.342780     -0.001251
      8.42432      1.27881      6.38989         0.235237      0.381863      0.763589
     -1.51469     10.67286      8.21967         0.017358     -0.020326     -0.197803
      5.40153      6.69287      3.30158         0.085500      0.121763     -0.119096
     -2.98871      8.00233      8.13093        -0.160480     -0.127443     -0.188147
      3.74840      4.08616      3.31259         0.235831      0.058439     -0.050680
      3.16624      7.86655     11.24069        -0.239256     -0.094386     -0.093250
      9.90281      3.94154      6.48293        -0.455747     -0.285075     -0.144775
     -3.66553     11.85701     13.09621        -0.035938      0.052261      0.055871
     -1.52194      2.74966     13.00964         0.019622      0.006321     -0.090483
      5.37238      9.17405     13.13192         0.041945     -0.006299      0.070799
      8.45853      9.19078      1.62861        -0.047213      0.008147      0.051381
      1.57176      2.77344      1.52193        -0.032607     -0.053673     -0.039458
     10.58925      0.07598      1.53836         0.262752     -0.198209     -0.139097
     -1.50983      5.31538      8.17614        -0.193557     -0.258670     -0.044842
      3.12769      7.85280      8.19235        -0.066601      0.046694     -0.036418
      9.99485      3.89366      3.37468        -0.015691      0.103318      0.100747
      5.32059      1.33001      3.36794        -0.119968      0.015314      0.016491
      1.64129     10.62055     11.21487         0.025672      0.122568      0.020843
     -3.04398      8.03370     11.26623         0.009512     -0.075872      0.117301
      8.40908      6.69430      6.40621        -0.072874     -0.038140     -0.053737
      3.81192      4.09103      6.42731         0.004911     -0.064417     -0.022043
     -1.50509      2.68212      1.62822         0.233607      0.005131     -0.358338
     -1.44294     10.72698     11.35222         0.670625     -0.109958      0.051700
     -1.48334      5.29362     11.36463         0.473860     -0.132856      0.050067
      5.36428      1.32666      6.49672         0.893995     -0.419781     -0.246122
      5.40625      9.16247      1.66930         0.738470     -0.870082      0.035040
      5.37517      6.80299      6.44311        -0.090979      0.158248     -0.253649
     -3.65752     11.78991      1.60427         0.085421     -0.183891      0.101217
      1.52661      5.15193      8.16145        -0.398357      0.010923      0.345489
      1.54962     10.63801      8.14495         0.033178      1.078673     -0.208627
      8.41734      1.18878      3.27132        -0.997735     -0.829965      0.496488
      8.43299      9.25140     13.00907        -0.028818     -0.038963      0.386143
      8.43232      6.65029      3.23409        -0.496346      0.861199      0.005857
     10.64792      0.13555     13.06107        -0.257266     -0.023048     -0.391318
      1.53364      2.76393     12.95823        -0.128225      0.538730     -0.178785
     11.69959      1.33557      1.96617        -0.106776     -0.141142      0.036458
     -1.89857      9.32258     11.67457        -0.050224     -0.034332     -0.011739
      0.01759      5.48350     11.82880        -0.173638     -0.011051     -0.054985
     -1.74104      6.99979      7.99836         0.022075      0.088316      0.029877
      1.94545      6.58462      7.87932         0.077691      0.170177     -0.047378
      6.87878      1.46252      6.89558        -0.561627     -0.000163     -0.068043
      4.91131     10.87431     13.11043         0.113282     -0.120435      0.029588
      6.81764      9.48128      2.16089        -0.166448      0.014649     -0.052400
     -4.79795     10.60973     12.67380         0.061919      0.121021     -0.056369
      8.93898      2.54618      2.91448         0.297629      0.593487     -0.143055
      4.94112      5.38962      6.79056        -0.073031     -0.118870      0.054523
      4.84330      2.92697      3.13170        -0.083261      0.021143     -0.024167
      1.98165      8.96355     11.22513         0.091348     -0.154028     -0.011970
      0.05335     10.42199      7.78059        -0.321574     -0.055851      0.009763
      8.58870      4.94163      6.45656         0.091871      0.035406      0.043094
      0.12362      2.43764     12.48567        -0.089665     -0.038319      0.007715
      2.14797      1.11380      1.62640        -0.109961      0.175872     -0.002347
      6.93328      6.48680      2.76518         0.110717     -0.028364      0.041923
     11.37835      3.80082      2.32376        -0.211070      0.132104      0.146375
     -2.29786     11.77639     12.01758        -0.190274      0.179272      0.111575
     -2.07877      4.17468     12.19577        -0.065898     -0.138652      0.101988
     10.99272      4.37671      7.52008         0.550258      0.380269      0.439043
      4.38059      7.82194      6.97162         0.003712     -0.019860      0.007939
      4.81467      0.24995      7.45985        -0.078559     -0.257824      0.192591
      4.29752      8.17854     12.30533         0.072086      0.028677      0.053103
      4.82444      8.05023      2.59512         0.009138      0.024582     -0.018004
      4.35136      0.20613      2.47028        -0.003640      0.013809     -0.008571
     -4.18778      7.62547      7.14775         0.229627      0.059656      0.172824
      2.10211      3.89489     12.03875        -0.048427     -0.119003      0.087827
      2.51949      3.90716      2.32519        -0.131124      0.004754     -0.060212
      2.68736     11.60203     12.16264         0.179432      0.024714      0.145538
      9.05112      7.74530      2.37724        -0.020660     -0.165119      0.101362
      2.10021     11.69389      7.13718        -0.117617     -0.437962      0.334184
      2.51358      4.15559      7.60194         0.246937     -0.197775     -0.183740
     -4.41254      8.15420     12.32723         0.136552     -0.101870     -0.121248
      9.23663      0.08683      2.62469        -0.059479      0.060005      0.086877
     -0.06901      2.77894      2.10419         0.001074     -0.012231      0.002756
      0.00888     10.94332     11.74075        -0.471052     -0.044702     -0.084642
     -2.19012      6.57457     11.69316        -0.212826      0.348230      0.023037
      0.12666      4.88148      7.65489         0.113378      0.014501      0.010796
      2.28233      9.37266      7.90025         0.352817     -0.679738     -0.066008
      4.65821      2.59102      6.81977        -0.396549      0.637264      0.112906
      7.00477      9.10236     12.52050        -0.121055      0.002358     -0.045249
      4.51170     10.33987      1.84066        -0.639789      0.930135      0.046016
      2.44760      1.59273     12.74393         0.277188     -0.426252     -0.028685
      9.13276      5.36093      2.95890         0.434499     -0.767786     -0.099377
      6.77017      7.07351      6.94736         0.106873      0.009883      0.046245
      6.95775      1.00265      2.88565         0.847051      0.082904      0.125366
     -2.42578      9.50469      7.69775         0.099689      0.168017      0.041305
      2.46838      6.43683     11.69176         0.284573      0.401320      0.032758
      4.48261      5.49832      2.88126        -0.101037     -0.124039     -0.017592
     11.24364      1.44765     12.56880         0.048498      0.071630      0.011945
     -4.32471     10.49827      2.06816         0.024763      0.064407     -0.011579
      9.32083      2.45736      6.95039        -0.107499     -0.106136     -0.141286
     -1.58064      2.92280      0.11834        -0.015458     -0.041038      0.232618
     -1.56709     10.97171      9.80707        -0.035161      0.010112     -0.042074
     -1.47757      4.92981      9.90783        -0.037858     -0.026432     -0.183094
      3.75907      7.68836      9.75554        -0.009306      0.000295      0.041238
      5.23872      0.82852      5.07972        -0.035277      0.048797      0.088697
      5.41747      8.63256      0.25032        -0.018271      0.041223     -0.082237
     -3.16078     11.62898      0.15918        -0.005594      0.005295     -0.135639
     10.47426      3.78520      5.00233         0.044424     -0.007523     -0.367276
      5.39048      7.00530      4.88925        -0.018853     -0.030365      0.238905
     -3.49807      8.13823      9.64332        -0.014280      0.008037      0.039426
      1.52436      4.90840      9.71478         0.013304      0.027576     -0.237992
      3.25990      4.20121      4.83632        -0.017914      0.002601      0.127706
     10.08350      0.31018     14.47337        -0.029021      0.014882      0.295524
      8.50045      9.02087     14.51902        -0.006107      0.054743     -0.282839
      8.54120      0.93855      4.83418         0.037187      0.008925     -1.220608
      1.67127     11.21077      9.53602        -0.024547     -0.071482     -0.015419
      1.54381      3.25773     14.38482        -0.003965     -0.009658      0.146737
      8.42290      7.07962      4.68150         0.029054     -0.032387     -0.001374
 -----------------------------------------------------------------------------------
    total drift:                               -0.284846      0.567420     -0.066987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.14032412 eV

  energy  without entropy=    -1009.14032412  energy(sigma->0) =    -1009.14032412
 
 d Force =-0.7340137E-01[-0.206E+00, 0.594E-01]  d Energy =-0.7496253E-01 0.156E-02
 d Force =-0.2497091E+01[-0.340E+01,-0.159E+01]  d Ewald  =-0.1553807E+01-0.943E+00


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


    POTLOK:  cpu time      2.2346: real time      2.2399


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


 stress matrix after NEB project (eV)
     -0.53492     -2.88328     -1.93476
     -2.88524      4.42617      2.29365
     -1.93301      2.29629     -0.10763
  FORCES: max atom, RMS     1.389539    0.433887
  FORCE total and by dimension    4.529909    1.220608
  Stress total and by dimension    7.385135    4.426167
 Steepest descent step on ions:
 trial-energy change:    0.074963  1 .order    0.074780   -0.060331    0.209891
  (g-gl).g = 0.603E-01      g.g   = 0.603E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.594E-01   g(Stress)= 0.949E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.22256  (harmonic =   0.22327) maximal distance =0.00390622
 next E    = -1009.221998   (d E  =  -0.00671)


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


    WAVPRE:  cpu time      0.0172: real time      0.0174
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45452.15 KBytes
  max/ min on nodes  :       1576.66        983.58

    ORTHCH:  cpu time      0.1688: real time      0.1692
    POTLOK:  cpu time      2.3209: real time      2.3264
    EDDIAG:  cpu time      0.4789: real time      0.4800
     LOOP+:  cpu time    375.0461: real time    377.3339


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




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


    TRIAL :  cpu time      2.6020: real time      2.6082
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6090: real time      2.6151

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) :-0.6510279E-03  (-0.1844927E+01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3163044 magnetization       0.0745792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67990.15484491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95038644
  PAW double counting   =     84606.48448741   -92040.46615589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.38392559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.14096579 eV

  energy without entropy =    -1009.14096579  energy(sigma->0) =    -1009.14096579


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




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


    TRIAL :  cpu time      2.9921: real time      2.9992
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9934: real time      3.0007

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.8566834E-01  (-0.8566812E-01)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3163044 magnetization       0.0745792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67990.15484491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95038644
  PAW double counting   =     84606.48448741   -92040.46615589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.46959393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22663414 eV

  energy without entropy =    -1009.22663414  energy(sigma->0) =    -1009.22663414


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




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


    TRIAL :  cpu time      3.2428: real time      3.2505
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2438: real time      3.2518

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.8155606E-02  (-0.8155605E-02)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3163044 magnetization       0.0745792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67990.15484491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95038644
  PAW double counting   =     84606.48448741   -92040.46615589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.47774953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23478974 eV

  energy without entropy =    -1009.23478974  energy(sigma->0) =    -1009.23478974


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




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


    TRIAL :  cpu time      3.0655: real time      3.0727
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0665: real time      3.0741

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.3690391E-03  (-0.3690383E-03)
 number of electron     770.9999985 magnetization       1.0000000
 augmentation part      164.3163044 magnetization       0.0745792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67990.15484491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95038644
  PAW double counting   =     84606.48448741   -92040.46615589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.47811857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23515878 eV

  energy without entropy =    -1009.23515878  energy(sigma->0) =    -1009.23515878


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




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


    TRIAL :  cpu time      3.2414: real time      3.2491
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      3.3868: real time      3.3949

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.4423033E-04  (-0.4423068E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3327655 magnetization       0.0739216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67990.15484491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95038644
  PAW double counting   =     84606.48448741   -92040.46615589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.47816280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23520301 eV

  energy without entropy =    -1009.23520301  energy(sigma->0) =    -1009.23520301


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




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


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.7771: real time      1.7813
    TRIAL :  cpu time      1.8041: real time      1.8086
    CORREC:  cpu time      3.2972: real time      3.3053
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4805: real time      7.4991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3894887E-01  (-0.2745107E-02)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3424473 magnetization       0.0740894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67973.87476747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14151683
  PAW double counting   =     84602.20081793   -92037.26601552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.82689265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.19625414 eV

  energy without entropy =    -1009.19625414  energy(sigma->0) =    -1009.19625414


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




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


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.7790: real time      1.7832
    TRIAL :  cpu time      1.8252: real time      1.8298
    CORREC:  cpu time      3.1992: real time      3.2070
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4309: real time      7.4493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744517E-02  (-0.1409619E-01)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3259045 magnetization       0.0737177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67976.97075718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28130645
  PAW double counting   =     84603.29470662   -92039.28230099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.95104029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.19899865 eV

  energy without entropy =    -1009.19899865  energy(sigma->0) =    -1009.19899865


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




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


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.7693: real time      1.7734
    TRIAL :  cpu time      1.7918: real time      1.7963
    CORREC:  cpu time      3.1159: real time      3.1235
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2729: real time      7.2908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403293E-01  (-0.2253097E-02)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3379830 magnetization       0.0736977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.88048231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60778758
  PAW double counting   =     84591.61812715   -92025.49381969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.49373106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21303159 eV

  energy without entropy =    -1009.21303159  energy(sigma->0) =    -1009.21303159


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8742: real time      1.8787
    TRIAL :  cpu time      1.8306: real time      1.8352
    CORREC:  cpu time      3.1233: real time      3.1310
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4265: real time      7.4447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279934E-02  (-0.1299428E-02)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3504648 magnetization       0.0736652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.90365414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66024597
  PAW double counting   =     84590.95242410   -92025.27374889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.07966529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21531152 eV

  energy without entropy =    -1009.21531152  energy(sigma->0) =    -1009.21531152


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




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


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.7840: real time      1.7882
    TRIAL :  cpu time      1.8584: real time      1.8631
    CORREC:  cpu time      3.1938: real time      3.2016
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.4504: real time      7.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263149E-02  (-0.1525655E-02)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3623736 magnetization       0.0736691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.86817088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65373111
  PAW double counting   =     84591.26082442   -92026.04292260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.64912345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21657467 eV

  energy without entropy =    -1009.21657467  energy(sigma->0) =    -1009.21657467


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




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


    POTLOK:  cpu time      0.4769: real time      0.4780
    SETDIJ:  cpu time      1.8209: real time      1.8252
    TRIAL :  cpu time      1.8389: real time      1.8436
    CORREC:  cpu time      3.1666: real time      3.1744
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.4496: real time      7.4681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490171E-02  (-0.6304368E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3610277 magnetization       0.0737120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.21099080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60690968
  PAW double counting   =     84592.99548249   -92028.26279256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.77576038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21806484 eV

  energy without entropy =    -1009.21806484  energy(sigma->0) =    -1009.21806484


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




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


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.7848: real time      1.7890
    TRIAL :  cpu time      1.7943: real time      1.7988
    CORREC:  cpu time      3.0960: real time      3.1035
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2713: real time      7.2892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5304517E-03  (-0.7659214E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3457091 magnetization       0.0737997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.15761444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59326356
  PAW double counting   =     84594.64948205   -92029.99870225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.73411095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21859529 eV

  energy without entropy =    -1009.21859529  energy(sigma->0) =    -1009.21859529


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




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


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.8080: real time      1.8122
    TRIAL :  cpu time      1.8201: real time      1.8247
    CORREC:  cpu time      3.1608: real time      3.1685
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.3926: real time      7.4111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7030272E-03  (-0.5329384E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3315792 magnetization       0.0738316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.85328719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56419918
  PAW double counting   =     84597.41878389   -92032.35829907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.41978186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21929832 eV

  energy without entropy =    -1009.21929832  energy(sigma->0) =    -1009.21929832


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




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


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.8113: real time      1.8156
    TRIAL :  cpu time      1.8085: real time      1.8131
    CORREC:  cpu time      3.4180: real time      3.4263
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6413: real time      7.6601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4743546E-03  (-0.3386223E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3249775 magnetization       0.0738830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.37840275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53580219
  PAW double counting   =     84598.98042572   -92033.43024165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.35644291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21977267 eV

  energy without entropy =    -1009.21977267  energy(sigma->0) =    -1009.21977267


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




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


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8428: real time      1.8471
    TRIAL :  cpu time      1.8292: real time      1.8339
    CORREC:  cpu time      3.2385: real time      3.2465
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5163: real time      7.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3238427E-03  (-0.4938788E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3222654 magnetization       0.0740139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.42648574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53148649
  PAW double counting   =     84600.46368442   -92034.84388480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.37398363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22009652 eV

  energy without entropy =    -1009.22009652  energy(sigma->0) =    -1009.22009652


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




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


    POTLOK:  cpu time      0.4519: real time      0.4529
    SETDIJ:  cpu time      1.7751: real time      1.7793
    TRIAL :  cpu time      1.7919: real time      1.7965
    CORREC:  cpu time      3.0877: real time      3.0953
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2539: real time      7.2716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3753111E-03  (-0.3388831E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3231094 magnetization       0.0739804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.32241635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52031589
  PAW double counting   =     84601.98174629   -92036.51674953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.31245487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22047183 eV

  energy without entropy =    -1009.22047183  energy(sigma->0) =    -1009.22047183


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




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


    POTLOK:  cpu time      0.4507: real time      0.4517
    SETDIJ:  cpu time      1.8096: real time      1.8139
    TRIAL :  cpu time      1.8320: real time      1.8366
    CORREC:  cpu time      3.1519: real time      3.1596
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3902: real time      7.4086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483804E-03  (-0.2246403E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3296614 magnetization       0.0738515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.23332352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51764959
  PAW double counting   =     84601.66620832   -92036.17328486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.42715647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22082021 eV

  energy without entropy =    -1009.22082021  energy(sigma->0) =    -1009.22082021


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




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


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.7842: real time      1.7884
    TRIAL :  cpu time      1.8418: real time      1.8464
    CORREC:  cpu time      3.2423: real time      3.2502
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4735: real time      7.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360413E-03  (-0.2113063E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3296564 magnetization       0.0738596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.33941857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52671596
  PAW double counting   =     84600.69313748   -92035.33431287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.19616498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22095625 eV

  energy without entropy =    -1009.22095625  energy(sigma->0) =    -1009.22095625


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




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


    POTLOK:  cpu time      0.4584: real time      0.4594
    SETDIJ:  cpu time      1.8319: real time      1.8362
    TRIAL :  cpu time      1.8182: real time      1.8227
    CORREC:  cpu time      3.1328: real time      3.1405
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3870: real time      7.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2184948E-03  (-0.6295800E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292736 magnetization       0.0738808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.41134422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53041229
  PAW double counting   =     84600.69249926   -92035.33519642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.12663239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22117474 eV

  energy without entropy =    -1009.22117474  energy(sigma->0) =    -1009.22117474


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




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


    POTLOK:  cpu time      0.4563: real time      0.4578
    SETDIJ:  cpu time      1.8343: real time      1.8386
    TRIAL :  cpu time      1.7907: real time      1.7953
    CORREC:  cpu time      2.6722: real time      2.6785
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      6.8999: real time      6.9171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5713507E-04  ( 0.5783591E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3288352 magnetization       0.0739149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.48530711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53564473
  PAW double counting   =     84600.51759146   -92035.12127210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.09697560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22123188 eV

  energy without entropy =    -1009.22123188  energy(sigma->0) =    -1009.22123188


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.7739: real time      1.7781
    TRIAL :  cpu time      1.7979: real time      1.8024
    CORREC:  cpu time      3.2430: real time      3.2510
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.4267: real time      7.4453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8971678E-04  (-0.1219517E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3287096 magnetization       0.0739505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.60784012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54393706
  PAW double counting   =     84600.23704633   -92034.78799612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.03555548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22132160 eV

  energy without entropy =    -1009.22132160  energy(sigma->0) =    -1009.22132160


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




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


    POTLOK:  cpu time      0.4548: real time      0.4558
    SETDIJ:  cpu time      1.7847: real time      1.7889
    TRIAL :  cpu time      1.8060: real time      1.8107
    CORREC:  cpu time      3.1612: real time      3.1690
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.3675: real time      7.3861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067377E-03  (-0.9854946E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3290113 magnetization       0.0739867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67981.83495389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55820031
  PAW double counting   =     84599.78262921   -92034.28351734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.87287335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22142833 eV

  energy without entropy =    -1009.22142833  energy(sigma->0) =    -1009.22142833


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




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


    POTLOK:  cpu time      0.4969: real time      0.4980
    SETDIJ:  cpu time      1.8112: real time      1.8154
    TRIAL :  cpu time      1.8117: real time      1.8163
    CORREC:  cpu time      3.2067: real time      3.2145
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.4881: real time      7.5069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4091897E-04  (-0.2220332E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3291581 magnetization       0.0739507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.33029402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58935072
  PAW double counting   =     84598.75667182   -92033.17850609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.48777841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22146925 eV

  energy without entropy =    -1009.22146925  energy(sigma->0) =    -1009.22146925


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




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


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.7600: real time      1.7642
    TRIAL :  cpu time      1.7904: real time      1.7949
    CORREC:  cpu time      3.1304: real time      3.1380
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2881: real time      7.3063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2227301E-03  (-0.1529977E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292580 magnetization       0.0739359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.26920875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58588813
  PAW double counting   =     84598.87820252   -92033.31699355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.52866706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22169198 eV

  energy without entropy =    -1009.22169198  energy(sigma->0) =    -1009.22169198


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




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


    POTLOK:  cpu time      0.4518: real time      0.4529
    SETDIJ:  cpu time      1.7873: real time      1.7915
    TRIAL :  cpu time      1.8007: real time      1.8053
    CORREC:  cpu time      3.1444: real time      3.1521
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.3350: real time      7.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347513E-04  (-0.3207455E-05)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292825 magnetization       0.0739304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.24525625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58407020
  PAW double counting   =     84598.99162378   -92033.44662591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.53460401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22170546 eV

  energy without entropy =    -1009.22170546  energy(sigma->0) =    -1009.22170546


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




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


    POTLOK:  cpu time      0.4735: real time      0.4746
    SETDIJ:  cpu time      1.7698: real time      1.7740
    TRIAL :  cpu time      1.7899: real time      1.7944
    CORREC:  cpu time      3.1345: real time      3.1422
    EDDIAG:  cpu time      0.4877: real time      0.4889
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.8123: real time      7.8314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5368638E-06  (-0.1536434E-05)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292707 magnetization       0.0739286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.84513782
  Ewald energy   TEWEN  =     -1483.69289269
  -Hartree energ DENC   =    -67982.22782253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58278998
  PAW double counting   =     84599.06543543   -92033.52891110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.54228452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22170600 eV

  energy without entropy =    -1009.22170600  energy(sigma->0) =    -1009.22170600


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


  average scaling for gradient   0.3130


 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 -86.8432       2 -53.8110       3 -54.2363       4 -54.1873       5 -53.7810
       6 -51.8289       7 -51.7832       8 -51.9353       9 -52.2562      10-105.9563
      11-105.8223      12-105.3728      13-105.7860      14-105.2862      15-105.9109
      16-104.9568      17-105.6521      18-105.4611      19-105.4929      20-105.6153
      21-105.3546      22-105.2707      23-105.6017      24 -84.8170      25 -85.4717
      26 -85.2088      27 -85.9931      28 -85.3467      29 -85.2994      30 -84.9058
      31 -85.2579      32 -86.0055      33 -85.4164      34 -84.8398      35 -85.2819
      36 -84.9787      37 -85.3590      38-125.2313      39-125.4849      40-126.2082
      41-123.5829      42-125.4020      43-126.7987      44-125.2066      45-125.4948
      46-125.2476      47-125.4715      48-125.4397      49-123.7839      50-123.9436
      51-126.7890      52-124.7211      53-125.4979      54-125.1561      55-126.2424
      56-124.9778      57-125.5333      58-125.3485      59-123.8737      60-125.3585
      61-126.6430      62-123.8124      63-126.1694      64-125.1042      65-123.7539
      66-126.2007      67-123.5807      68-125.3001      69-125.3542      70-126.6331
      71-125.3239      72-125.0257      73-125.4341      74-124.9650      75-125.4726
      76-125.3341      77-125.1287      78-125.9082      79-125.8706      80-125.0039
      81-125.5871      82-125.5889      83-125.4347      84-125.2180      85-125.4145
      86-125.1374      87-125.0137      88-124.9303      89-125.2192      90-125.1705
      91-125.3412      92-125.2472      93-126.5831      94-125.1947      95-123.8181
      96-125.8550      97-125.3715      98-125.2538      99-123.9366     100-126.3148
     101-123.7239     102-126.2827     103-123.8046     104-125.2798     105-125.2319
     106-126.5497     107-125.8661     108-125.3609     109-125.3053
 
 
 
 E-fermi :   1.2288     XC(G=0):  -6.4543     alpha+bet : -5.9338

 Fermi energy:         1.2288150650

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1897      1.00000
      2    -140.1333      1.00000
      3    -139.7561      1.00000
      4    -139.7304      1.00000
      5    -138.1910      1.00000
      6    -137.8701      1.00000
      7    -137.7634      1.00000
      8    -137.7192      1.00000
      9    -114.2462      1.00000
     10    -106.7806      1.00000
     11    -106.7354      1.00000
     12    -106.6456      1.00000
     13    -106.6099      1.00000
     14    -106.4774      1.00000
     15    -106.4393      1.00000
     16    -106.4267      1.00000
     17    -106.3184      1.00000
     18    -106.2853      1.00000
     19    -106.1967      1.00000
     20    -106.1776      1.00000
     21    -106.1094      1.00000
     22    -106.0921      1.00000
     23    -105.7797      1.00000
     24     -94.4363      1.00000
     25     -94.4203      1.00000
     26     -94.3860      1.00000
     27     -94.3651      1.00000
     28     -94.3642      1.00000
     29     -94.3054      1.00000
     30     -93.9999      1.00000
     31     -93.9876      1.00000
     32     -93.9721      1.00000
     33     -93.9590      1.00000
     34     -93.9356      1.00000
     35     -93.9083      1.00000
     36     -92.4403      1.00000
     37     -92.4044      1.00000
     38     -92.3756      1.00000
     39     -92.1164      1.00000
     40     -92.0762      1.00000
     41     -92.0645      1.00000
     42     -92.0174      1.00000
     43     -91.9644      1.00000
     44     -91.9587      1.00000
     45     -91.9582      1.00000
     46     -91.9232      1.00000
     47     -91.9111      1.00000
     48     -70.2099      1.00000
     49     -70.1758      1.00000
     50     -70.0561      1.00000
     51     -66.5198      1.00000
     52     -66.5087      1.00000
     53     -66.5003      1.00000
     54     -66.4775      1.00000
     55     -66.4621      1.00000
     56     -66.4532      1.00000
     57     -66.3867      1.00000
     58     -66.3791      1.00000
     59     -66.3579      1.00000
     60     -66.3499      1.00000
     61     -66.3432      1.00000
     62     -66.3223      1.00000
     63     -66.2308      1.00000
     64     -66.2156      1.00000
     65     -66.1953      1.00000
     66     -66.1777      1.00000
     67     -66.1698      1.00000
     68     -66.1696      1.00000
     69     -66.1680      1.00000
     70     -66.1380      1.00000
     71     -66.1189      1.00000
     72     -66.0772      1.00000
     73     -66.0480      1.00000
     74     -66.0382      1.00000
     75     -66.0197      1.00000
     76     -66.0142      1.00000
     77     -65.9847      1.00000
     78     -65.9523      1.00000
     79     -65.9339      1.00000
     80     -65.9326      1.00000
     81     -65.9113      1.00000
     82     -65.8899      1.00000
     83     -65.8751      1.00000
     84     -65.8697      1.00000
     85     -65.8516      1.00000
     86     -65.8449      1.00000
     87     -65.8289      1.00000
     88     -65.8006      1.00000
     89     -65.7842      1.00000
     90     -65.5456      1.00000
     91     -65.5030      1.00000
     92     -65.4756      1.00000
     93     -25.5943      1.00000
     94     -25.2581      1.00000
     95     -24.9168      1.00000
     96     -24.8910      1.00000
     97     -24.8632      1.00000
     98     -24.7908      1.00000
     99     -24.6503      1.00000
    100     -24.6106      1.00000
    101     -24.5644      1.00000
    102     -24.5002      1.00000
    103     -24.2578      1.00000
    104     -24.1909      1.00000
    105     -24.1257      1.00000
    106     -24.1025      1.00000
    107     -23.8395      1.00000
    108     -23.2807      1.00000
    109     -23.2025      1.00000
    110     -23.1103      1.00000
    111     -23.0891      1.00000
    112     -22.8494      1.00000
    113     -22.8119      1.00000
    114     -22.7842      1.00000
    115     -22.6087      1.00000
    116     -22.5873      1.00000
    117     -22.5315      1.00000
    118     -22.5154      1.00000
    119     -22.5058      1.00000
    120     -22.4515      1.00000
    121     -22.3114      1.00000
    122     -22.2794      1.00000
    123     -22.2588      1.00000
    124     -22.1942      1.00000
    125     -22.1778      1.00000
    126     -22.1610      1.00000
    127     -22.1433      1.00000
    128     -22.0820      1.00000
    129     -22.0730      1.00000
    130     -22.0579      1.00000
    131     -22.0421      1.00000
    132     -22.0136      1.00000
    133     -21.9927      1.00000
    134     -21.9740      1.00000
    135     -21.9445      1.00000
    136     -21.9133      1.00000
    137     -21.8921      1.00000
    138     -21.8776      1.00000
    139     -21.8653      1.00000
    140     -21.8405      1.00000
    141     -21.8249      1.00000
    142     -21.7960      1.00000
    143     -21.7855      1.00000
    144     -21.7591      1.00000
    145     -21.7364      1.00000
    146     -21.7077      1.00000
    147     -21.6881      1.00000
    148     -21.6656      1.00000
    149     -21.6498      1.00000
    150     -21.6379      1.00000
    151     -21.6068      1.00000
    152     -21.5700      1.00000
    153     -21.1647      1.00000
    154     -20.7312      1.00000
    155     -20.6339      1.00000
    156     -20.6112      1.00000
    157     -20.4033      1.00000
    158     -20.0954      1.00000
    159     -20.0242      1.00000
    160     -19.9972      1.00000
    161     -19.9480      1.00000
    162     -19.8988      1.00000
    163     -19.8427      1.00000
    164     -19.7491      1.00000
    165     -14.0119      1.00000
    166     -13.2502      1.00000
    167     -13.2028      1.00000
    168     -13.1150      1.00000
    169     -12.9266      1.00000
    170     -12.5320      1.00000
    171     -12.1391      1.00000
    172     -12.1045      1.00000
    173     -12.0716      1.00000
    174     -12.0316      1.00000
    175     -11.7372      1.00000
    176     -11.7175      1.00000
    177     -11.6782      1.00000
    178     -11.4350      1.00000
    179     -11.3003      1.00000
    180     -10.7514      1.00000
    181     -10.7203      1.00000
    182     -10.6830      1.00000
    183     -10.6416      1.00000
    184     -10.3893      1.00000
    185     -10.2454      1.00000
    186     -10.1847      1.00000
    187     -10.1088      1.00000
    188     -10.0951      1.00000
    189     -10.0403      1.00000
    190      -9.9742      1.00000
    191      -9.8812      1.00000
    192      -9.8341      1.00000
    193      -9.7531      1.00000
    194      -9.7102      1.00000
    195      -9.6171      1.00000
    196      -9.5892      1.00000
    197      -9.4746      1.00000
    198      -9.4338      1.00000
    199      -9.3570      1.00000
    200      -9.3110      1.00000
    201      -9.2654      1.00000
    202      -9.2156      1.00000
    203      -9.0901      1.00000
    204      -9.0652      1.00000
    205      -9.0224      1.00000
    206      -8.9694      1.00000
    207      -8.8941      1.00000
    208      -8.8492      1.00000
    209      -8.8220      1.00000
    210      -8.8074      1.00000
    211      -8.7752      1.00000
    212      -8.7724      1.00000
    213      -8.7357      1.00000
    214      -8.6987      1.00000
    215      -8.6389      1.00000
    216      -8.6004      1.00000
    217      -8.5345      1.00000
    218      -8.5080      1.00000
    219      -8.4626      1.00000
    220      -8.4059      1.00000
    221      -8.3811      1.00000
    222      -8.2747      1.00000
    223      -8.1980      1.00000
    224      -8.1553      1.00000
    225      -7.9153      1.00000
    226      -7.7466      1.00000
    227      -7.5872      1.00000
    228      -7.5201      1.00000
    229      -7.4409      1.00000
    230      -7.4089      1.00000
    231      -7.3666      1.00000
    232      -7.3000      1.00000
    233      -7.1136      1.00000
    234      -7.1095      1.00000
    235      -7.0448      1.00000
    236      -7.0147      1.00000
    237      -6.9669      1.00000
    238      -6.8917      1.00000
    239      -6.8556      1.00000
    240      -6.7904      1.00000
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    250      -6.4390      1.00000
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    252      -6.4048      1.00000
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    254      -6.3760      1.00000
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    256      -6.3069      1.00000
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    260      -6.2073      1.00000
    261      -6.1616      1.00000
    262      -6.1608      1.00000
    263      -6.1433      1.00000
    264      -6.0743      1.00000
    265      -6.0309      1.00000
    266      -6.0104      1.00000
    267      -5.9145      1.00000
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    271      -5.7852      1.00000
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    275      -5.6917      1.00000
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    280      -5.5151      1.00000
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    288      -5.2948      1.00000
    289      -5.2824      1.00000
    290      -5.2491      1.00000
    291      -5.2468      1.00000
    292      -5.2095      1.00000
    293      -5.1895      1.00000
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    300      -5.0540      1.00000
    301      -5.0169      1.00000
    302      -5.0085      1.00000
    303      -4.9971      1.00000
    304      -4.9717      1.00000
    305      -4.9574      1.00000
    306      -4.9464      1.00000
    307      -4.9108      1.00000
    308      -4.8918      1.00000
    309      -4.8647      1.00000
    310      -4.8356      1.00000
    311      -4.8042      1.00000
    312      -4.7483      1.00000
    313      -4.6795      1.00000
    314      -4.6450      1.00000
    315      -4.6188      1.00000
    316      -4.5838      1.00000
    317      -4.5757      1.00000
    318      -4.5269      1.00000
    319      -4.4843      1.00000
    320      -4.4562      1.00000
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    385      -0.5887      1.00000
    386       0.6842      1.00000
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    389       4.1091      0.00000
    390       4.4374      0.00000
    391       4.5774      0.00000
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    395       5.1028      0.00000
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    448       7.4163      0.00000
    449       7.4983      0.00000
    450       7.5222      0.00000
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    452       7.5605      0.00000
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    454       7.5862      0.00000
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    478       8.1982      0.00000
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    480       8.2360      0.00000
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    520       9.5191      0.00000
 Fermi energy:         1.2288150650

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1897      1.00000
      2    -140.1332      1.00000
      3    -139.7561      1.00000
      4    -139.7302      1.00000
      5    -138.1910      1.00000
      6    -137.8701      1.00000
      7    -137.7634      1.00000
      8    -137.7191      1.00000
      9    -114.1144      1.00000
     10    -106.7806      1.00000
     11    -106.7354      1.00000
     12    -106.6456      1.00000
     13    -106.6099      1.00000
     14    -106.4774      1.00000
     15    -106.4393      1.00000
     16    -106.4268      1.00000
     17    -106.3185      1.00000
     18    -106.2853      1.00000
     19    -106.1967      1.00000
     20    -106.1776      1.00000
     21    -106.1094      1.00000
     22    -106.0919      1.00000
     23    -105.7797      1.00000
     24     -94.4363      1.00000
     25     -94.4202      1.00000
     26     -94.3860      1.00000
     27     -94.3651      1.00000
     28     -94.3642      1.00000
     29     -94.3054      1.00000
     30     -93.9999      1.00000
     31     -93.9876      1.00000
     32     -93.9723      1.00000
     33     -93.9592      1.00000
     34     -93.9356      1.00000
     35     -93.9084      1.00000
     36     -92.4403      1.00000
     37     -92.4047      1.00000
     38     -92.3756      1.00000
     39     -92.1165      1.00000
     40     -92.0762      1.00000
     41     -92.0645      1.00000
     42     -92.0174      1.00000
     43     -91.9645      1.00000
     44     -91.9587      1.00000
     45     -91.9582      1.00000
     46     -91.9234      1.00000
     47     -91.9112      1.00000
     48     -70.0374      1.00000
     49     -70.0179      1.00000
     50     -69.9592      1.00000
     51     -66.5198      1.00000
     52     -66.5087      1.00000
     53     -66.5003      1.00000
     54     -66.4774      1.00000
     55     -66.4621      1.00000
     56     -66.4532      1.00000
     57     -66.3867      1.00000
     58     -66.3791      1.00000
     59     -66.3579      1.00000
     60     -66.3499      1.00000
     61     -66.3432      1.00000
     62     -66.3223      1.00000
     63     -66.2308      1.00000
     64     -66.2156      1.00000
     65     -66.1953      1.00000
     66     -66.1778      1.00000
     67     -66.1698      1.00000
     68     -66.1696      1.00000
     69     -66.1680      1.00000
     70     -66.1380      1.00000
     71     -66.1190      1.00000
     72     -66.0773      1.00000
     73     -66.0481      1.00000
     74     -66.0382      1.00000
     75     -66.0197      1.00000
     76     -66.0143      1.00000
     77     -65.9848      1.00000
     78     -65.9523      1.00000
     79     -65.9339      1.00000
     80     -65.9326      1.00000
     81     -65.9113      1.00000
     82     -65.8899      1.00000
     83     -65.8751      1.00000
     84     -65.8697      1.00000
     85     -65.8512      1.00000
     86     -65.8449      1.00000
     87     -65.8283      1.00000
     88     -65.8006      1.00000
     89     -65.7842      1.00000
     90     -65.5456      1.00000
     91     -65.5029      1.00000
     92     -65.4755      1.00000
     93     -25.5900      1.00000
     94     -25.2539      1.00000
     95     -24.9146      1.00000
     96     -24.8907      1.00000
     97     -24.8616      1.00000
     98     -24.7835      1.00000
     99     -24.6481      1.00000
    100     -24.6102      1.00000
    101     -24.5606      1.00000
    102     -24.4999      1.00000
    103     -24.2578      1.00000
    104     -24.1908      1.00000
    105     -24.1255      1.00000
    106     -24.1024      1.00000
    107     -23.8343      1.00000
    108     -23.2740      1.00000
    109     -23.1976      1.00000
    110     -23.1067      1.00000
    111     -23.0889      1.00000
    112     -22.8420      1.00000
    113     -22.8085      1.00000
    114     -22.7755      1.00000
    115     -22.6083      1.00000
    116     -22.5771      1.00000
    117     -22.5274      1.00000
    118     -22.5142      1.00000
    119     -22.4992      1.00000
    120     -22.4510      1.00000
    121     -22.3093      1.00000
    122     -22.2676      1.00000
    123     -22.2565      1.00000
    124     -22.1940      1.00000
    125     -22.1721      1.00000
    126     -22.1607      1.00000
    127     -22.1361      1.00000
    128     -22.0792      1.00000
    129     -22.0707      1.00000
    130     -22.0546      1.00000
    131     -22.0391      1.00000
    132     -22.0124      1.00000
    133     -21.9918      1.00000
    134     -21.9680      1.00000
    135     -21.9444      1.00000
    136     -21.9124      1.00000
    137     -21.8904      1.00000
    138     -21.8750      1.00000
    139     -21.8644      1.00000
    140     -21.8350      1.00000
    141     -21.8238      1.00000
    142     -21.7955      1.00000
    143     -21.7853      1.00000
    144     -21.7590      1.00000
    145     -21.7358      1.00000
    146     -21.7075      1.00000
    147     -21.6879      1.00000
    148     -21.6656      1.00000
    149     -21.6495      1.00000
    150     -21.6374      1.00000
    151     -21.6066      1.00000
    152     -21.5697      1.00000
    153     -21.0954      1.00000
    154     -20.7312      1.00000
    155     -20.6172      1.00000
    156     -20.6087      1.00000
    157     -20.3672      1.00000
    158     -20.0895      1.00000
    159     -20.0242      1.00000
    160     -19.9971      1.00000
    161     -19.9261      1.00000
    162     -19.8965      1.00000
    163     -19.8289      1.00000
    164     -19.7481      1.00000
    165     -14.0091      1.00000
    166     -13.2489      1.00000
    167     -13.2014      1.00000
    168     -13.1128      1.00000
    169     -12.9230      1.00000
    170     -12.5297      1.00000
    171     -12.1371      1.00000
    172     -12.1023      1.00000
    173     -12.0712      1.00000
    174     -12.0307      1.00000
    175     -11.7352      1.00000
    176     -11.7171      1.00000
    177     -11.6773      1.00000
    178     -11.4342      1.00000
    179     -11.3000      1.00000
    180     -10.7494      1.00000
    181     -10.7187      1.00000
    182     -10.6804      1.00000
    183     -10.6391      1.00000
    184     -10.3868      1.00000
    185     -10.2427      1.00000
    186     -10.1817      1.00000
    187     -10.1077      1.00000
    188     -10.0925      1.00000
    189     -10.0388      1.00000
    190      -9.9723      1.00000
    191      -9.8793      1.00000
    192      -9.8323      1.00000
    193      -9.7505      1.00000
    194      -9.7080      1.00000
    195      -9.6143      1.00000
    196      -9.5879      1.00000
    197      -9.4730      1.00000
    198      -9.4325      1.00000
    199      -9.3539      1.00000
    200      -9.3088      1.00000
    201      -9.2626      1.00000
    202      -9.2137      1.00000
    203      -9.0867      1.00000
    204      -9.0641      1.00000
    205      -9.0212      1.00000
    206      -8.9676      1.00000
    207      -8.8932      1.00000
    208      -8.8476      1.00000
    209      -8.8216      1.00000
    210      -8.8066      1.00000
    211      -8.7743      1.00000
    212      -8.7706      1.00000
    213      -8.7341      1.00000
    214      -8.6972      1.00000
    215      -8.6376      1.00000
    216      -8.5991      1.00000
    217      -8.5338      1.00000
    218      -8.5056      1.00000
    219      -8.4617      1.00000
    220      -8.4052      1.00000
    221      -8.3807      1.00000
    222      -8.2726      1.00000
    223      -8.1978      1.00000
    224      -8.1538      1.00000
    225      -7.9032      1.00000
    226      -7.7259      1.00000
    227      -7.5867      1.00000
    228      -7.5084      1.00000
    229      -7.4386      1.00000
    230      -7.4024      1.00000
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    237      -6.9626      1.00000
    238      -6.8801      1.00000
    239      -6.8437      1.00000
    240      -6.7866      1.00000
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    242      -6.7070      1.00000
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    259      -6.2233      1.00000
    260      -6.2012      1.00000
    261      -6.1590      1.00000
    262      -6.1569      1.00000
    263      -6.1386      1.00000
    264      -6.0634      1.00000
    265      -6.0296      1.00000
    266      -6.0083      1.00000
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    300      -5.0503      1.00000
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    518       9.4294      0.00000
    519       9.4558      0.00000
    520       9.5236      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.919  16.114 -16.338  -0.005   0.019  -0.003  -0.005   0.016
 16.114   3.725  -6.565   0.005   0.004   0.006   0.006   0.005
-16.338  -6.565  15.465  -0.006  -0.005  -0.007   0.000  -0.000
 -0.005   0.005  -0.006 -73.490   0.018   0.041 -64.068   0.016
  0.019   0.004  -0.005   0.018 -73.387  -0.011   0.016 -63.982
 -0.003   0.006  -0.007   0.041  -0.011 -73.418   0.036  -0.008
 -0.005   0.006   0.000 -64.068   0.016   0.036 -55.909   0.014
  0.016   0.005  -0.000   0.016 -63.982  -0.008   0.014 -55.837
 -0.003   0.007  -0.003   0.036  -0.008 -64.007   0.031  -0.006
 -0.026  -0.011   0.040   8.423   0.004   0.014   4.879  -0.002
 -0.019  -0.016   0.043   0.004   8.483  -0.013  -0.002   4.929
 -0.025  -0.012   0.029   0.014  -0.013   8.463   0.007  -0.019
  0.047  -0.004   0.026  -0.007  -0.001  -0.010  -0.004   0.001
  0.023   0.000   0.023   0.008  -0.013  -0.001   0.008  -0.009
  0.041  -0.009   0.020   0.004   0.010   0.003   0.004   0.010
 -0.008   0.008   0.026  -0.001  -0.010   0.009   0.001  -0.006
  0.039  -0.007   0.020   0.010   0.000  -0.008   0.009   0.001
 -0.024   0.009  -0.048   0.012   0.010   0.020   0.012   0.007
 -0.003   0.007  -0.047   0.001   0.019   0.010   0.003   0.018
 -0.038   0.009  -0.007  -0.003  -0.002  -0.000  -0.004   0.001
  0.034   0.004  -0.068   0.010   0.021   0.009   0.007   0.018
 -0.031   0.008  -0.021  -0.004   0.004   0.010  -0.007   0.003
  0.008  -0.021   0.014  -0.019  -0.015  -0.030  -0.019  -0.015
 -0.010  -0.021   0.012  -0.014  -0.027  -0.015  -0.016  -0.026
  0.033  -0.005   0.006   0.004  -0.013   0.002   0.004  -0.014
 -0.047  -0.030   0.009  -0.015  -0.032  -0.029  -0.015  -0.032
  0.024  -0.008   0.006   0.005  -0.007  -0.015   0.004  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.023   0.003   0.001   0.000   0.001  -0.000
  0.003  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.009  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.014  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.010  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.007  -0.001  -0.009   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.014   0.001   0.006
 -0.001  -0.003  -0.001  -0.013  -0.001   0.024  -0.012  -0.004
  0.002   0.004   0.003   0.010  -0.031   0.000   0.011  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.005
 -0.004  -0.005   0.000   0.031  -0.002   0.001   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.885  16.075 -16.336   0.004   0.038   0.014   0.004   0.034
 16.075   3.747  -6.500   0.001  -0.007  -0.003   0.000  -0.006
-16.336  -6.500  15.854   0.021   0.036   0.032   0.012   0.024
  0.004   0.001   0.021 -73.354   0.003   0.015 -63.962   0.009
  0.038  -0.007   0.036   0.003 -73.312  -0.007   0.009 -63.918
  0.014  -0.003   0.032   0.015  -0.007 -73.335   0.019   0.003
  0.004   0.000   0.012 -63.962   0.009   0.019 -55.822   0.013
  0.034  -0.006   0.024   0.009 -63.918   0.003   0.013 -55.779
  0.013  -0.004   0.017   0.019   0.003 -63.939   0.021   0.009
  0.005  -0.001  -0.025   8.515  -0.060  -0.053   4.971  -0.067
  0.032   0.000  -0.029  -0.060   8.459  -0.088  -0.067   4.907
  0.022   0.003  -0.046  -0.053  -0.088   8.464  -0.060  -0.097
  0.020   0.029  -0.037  -0.000   0.010  -0.000  -0.002   0.009
  0.008   0.032  -0.039   0.016  -0.003   0.010   0.012  -0.004
  0.021   0.010  -0.018   0.009   0.016   0.006   0.008   0.011
  0.001   0.045  -0.053   0.010   0.006   0.024   0.009   0.003
  0.011   0.014  -0.020   0.017   0.004  -0.004   0.017   0.004
  0.029  -0.014  -0.065  -0.003  -0.007   0.001  -0.004  -0.005
  0.042  -0.016  -0.070  -0.016  -0.000  -0.007  -0.014   0.001
 -0.002  -0.004  -0.015  -0.007  -0.017  -0.003  -0.005  -0.015
  0.070  -0.024  -0.108  -0.007  -0.009  -0.020  -0.005  -0.008
  0.012  -0.007  -0.028  -0.011  -0.002  -0.002  -0.008  -0.001
 -0.077  -0.040   0.020   0.027   0.008   0.016   0.027   0.007
 -0.089  -0.041   0.021   0.034   0.021   0.008   0.032   0.021
 -0.020  -0.014   0.010  -0.003   0.037  -0.011  -0.003   0.035
 -0.133  -0.059   0.031   0.008   0.036   0.037   0.007   0.035
 -0.036  -0.018   0.007  -0.010   0.002   0.027  -0.011   0.001
  0.003   0.002   0.000   0.014   0.010   0.026   0.011   0.007
  0.003   0.003   0.006   0.027   0.033   0.030   0.019   0.024
 -0.000   0.001   0.006   0.014   0.027   0.005   0.011   0.019
 -0.001  -0.001   0.000  -0.012   0.003  -0.018  -0.009   0.004
  0.001   0.002   0.005   0.005   0.034   0.016   0.003   0.024
  0.002   0.001   0.000  -0.005   0.014   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.030  -0.031  -0.051  -0.032  -0.029
 -0.007   0.004  -0.005  -0.041  -0.076  -0.066  -0.049  -0.078
 -0.001   0.004  -0.002  -0.033  -0.048  -0.022  -0.033  -0.053
  0.003  -0.001   0.003   0.016  -0.001   0.024   0.020  -0.003
 -0.003   0.004  -0.003  -0.022  -0.052  -0.044  -0.019  -0.062
 -0.004   0.000  -0.002  -0.010  -0.033  -0.029  -0.003  -0.033
  0.002   0.000   0.001   0.016   0.005  -0.008   0.022   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
  0.003   1.231  -0.001   0.118   0.083   0.047  -0.127  -0.089  -0.050   0.004   0.004   0.003  -0.153  -0.157  -0.049  -0.222
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.118  -0.002   2.282   0.268   0.283  -0.316  -0.286  -0.303   0.010   0.007   0.008   0.019   0.029  -0.012   0.047
  0.001   0.083  -0.002   0.268   2.439   0.363  -0.286  -0.483  -0.388   0.007   0.015   0.010   0.031   0.037   0.023   0.042
  0.001   0.047  -0.002   0.283   0.363   2.483  -0.303  -0.388  -0.531   0.008   0.010   0.016   0.071   0.046   0.010   0.085
 -0.000  -0.127   0.001  -0.316  -0.286  -0.303   0.356   0.305   0.323  -0.009  -0.008  -0.009  -0.021  -0.031   0.013  -0.051
 -0.001  -0.089   0.002  -0.286  -0.483  -0.388   0.305   0.534   0.413  -0.008  -0.014  -0.011  -0.034  -0.041  -0.025  -0.046
 -0.001  -0.050   0.002  -0.303  -0.388  -0.531   0.323   0.413   0.586  -0.009  -0.011  -0.015  -0.077  -0.050  -0.011  -0.092
 -0.000   0.004  -0.000   0.010   0.007   0.008  -0.009  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.015   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.153   0.000   0.019   0.031   0.071  -0.021  -0.034  -0.077   0.000   0.001   0.002   1.964  -0.033  -0.017  -0.037
 -0.000  -0.157   0.000   0.029   0.037   0.046  -0.031  -0.041  -0.050   0.000   0.001   0.002  -0.033   1.972  -0.013  -0.038
 -0.000  -0.049  -0.000  -0.012   0.023   0.010   0.013  -0.025  -0.011   0.000   0.000   0.001  -0.017  -0.013   1.997  -0.017
 -0.001  -0.222   0.000   0.047   0.042   0.085  -0.051  -0.046  -0.092   0.002   0.001   0.002  -0.037  -0.038  -0.017   1.950
 -0.000  -0.067   0.000   0.022   0.023  -0.003  -0.024  -0.025   0.003   0.001   0.001  -0.001  -0.015  -0.014  -0.010  -0.017
 -0.000   0.010   0.000  -0.021  -0.020  -0.025   0.023   0.022   0.027  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.027   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.003  -0.012  -0.002   0.003   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.001
 -0.001   0.021   0.000  -0.023  -0.038  -0.037   0.024   0.042   0.041  -0.001  -0.001  -0.001   0.000   0.001   0.000  -0.010
 -0.000   0.001   0.000  -0.006  -0.010  -0.016   0.006   0.011   0.018  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.002   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.013   0.007   0.008   0.010  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.003   0.000  -0.018  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.002   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.005  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.001  -0.009  -0.013   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.002  -0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.002   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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.659  -0.001   0.280   0.315   0.326  -0.305  -0.344  -0.356   0.009   0.010   0.010   0.132   0.136   0.073   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.280  -0.001   0.117   0.112   0.117  -0.125  -0.126  -0.131   0.004   0.003   0.003   0.078   0.077  -0.004   0.045
  0.001   0.315  -0.001   0.112   0.142   0.133  -0.126  -0.158  -0.150   0.003   0.004   0.004   0.041   0.075   0.070   0.099
  0.001   0.326  -0.001   0.117   0.133   0.152  -0.131  -0.150  -0.168   0.003   0.004   0.005   0.076   0.042  -0.000   0.098
 -0.000  -0.305   0.001  -0.125  -0.126  -0.131   0.132   0.142   0.147  -0.004  -0.004  -0.004  -0.084  -0.084   0.005  -0.048
 -0.001  -0.344   0.001  -0.126  -0.158  -0.150   0.142   0.176   0.168  -0.004  -0.005  -0.005  -0.044  -0.081  -0.076  -0.108
 -0.001  -0.356   0.001  -0.131  -0.150  -0.168   0.147   0.168   0.184  -0.004  -0.005  -0.005  -0.083  -0.045   0.000  -0.107
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.132  -0.001   0.078   0.041   0.076  -0.084  -0.044  -0.083   0.003   0.001   0.003   0.019   0.024   0.015   0.033
  0.000   0.136  -0.001   0.077   0.075   0.042  -0.084  -0.081  -0.045   0.003   0.003   0.001   0.024   0.021   0.013   0.034
  0.000   0.073  -0.001  -0.004   0.070  -0.000   0.005  -0.076   0.000  -0.000   0.003  -0.000   0.015   0.013   0.001   0.017
  0.001   0.181  -0.001   0.045   0.099   0.098  -0.048  -0.108  -0.107   0.002   0.004   0.004   0.033   0.034   0.017   0.041
  0.000   0.077  -0.001  -0.018   0.026   0.067   0.020  -0.028  -0.073  -0.001   0.001   0.003   0.014   0.015   0.007   0.018
  0.000  -0.011   0.000  -0.004  -0.004  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.004
  0.000  -0.008   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.002
  0.000  -0.008   0.000  -0.003  -0.003  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.003  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.002   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.002   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0072
    FORNL :  cpu time      0.2659: real time      0.2666
    STRESS:  cpu time      2.7763: real time      2.7828
    FORCOR:  cpu time      0.4471: real time      0.4481
    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   965.84514   965.84514   965.84514
  Ewald     150.54166  1926.05782 -3560.63221  1606.57803  -750.26449  1652.87646
  Hartree 23266.73406 24857.24769 19858.23452  1452.79661  -727.02542  1521.77118
  E(xc)   -4581.02793 -4581.18273 -4580.24757     0.37005    -0.12367     0.25449
  Local  -38776.64358-42146.36096-31658.95614 -3058.64652  1484.00091 -3168.40072
  n-local   427.43614   432.51986   418.30604    -3.70407     8.45420     0.79141
  augment  3760.69577  3760.90554  3762.70184     0.47703    -1.26209    -0.96352
  Kinetic 14787.17607 14785.89406 14795.19714     1.86178   -13.48159    -6.37897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.75734     0.92642     0.44876    -0.26709     0.29786    -0.04967
  in kB       0.51198     0.62629     0.30338    -0.18056     0.20136    -0.03358
  external pressure =        0.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.98
      direct lattice vectors                 reciprocal lattice vectors
    13.720826761  0.056289446  0.013318182     0.072710113  0.041946974 -0.000302692
    -6.816411625 11.815773771  0.045906252    -0.000345986  0.084434657 -0.000417947
     0.019021703  0.072269584 14.584331544    -0.000065309 -0.000304075  0.068568327

  length of vectors
    13.720948688 13.641044118 14.584523005     0.083942842  0.084436400  0.068569033


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.380E+03 0.115E+03 0.154E+03   -.384E+03 -.120E+03 -.157E+03   0.377E+01 0.490E+01 0.376E+01
   -.201E+03 0.161E+03 -.205E+03   0.204E+03 -.155E+03 0.206E+03   -.345E+01 -.613E+01 -.189E+01
   -.335E+03 0.375E+03 -.235E+03   0.339E+03 -.369E+03 0.237E+03   -.429E+01 -.607E+01 -.181E+01
   0.261E+03 -.129E+03 0.977E+02   -.266E+03 0.121E+03 -.100E+03   0.522E+01 0.720E+01 0.236E+01
   0.305E+03 -.291E+03 0.298E+03   -.309E+03 0.284E+03 -.300E+03   0.447E+01 0.639E+01 0.219E+01
   0.240E+03 -.177E+03 0.182E+03   -.241E+03 0.170E+03 -.179E+03   0.121E+01 0.778E+01 -.296E+01
   0.428E+03 -.110E+03 0.304E+03   -.432E+03 0.104E+03 -.303E+03   0.339E+01 0.605E+01 -.953E+00
   -.285E+03 0.925E+02 -.259E+03   0.288E+03 -.870E+02 0.257E+03   -.284E+01 -.553E+01 0.243E+01
   -.563E+03 0.145E+03 -.408E+03   0.570E+03 -.141E+03 0.405E+03   -.609E+01 -.450E+01 0.316E+01
   -.178E+03 -.135E+03 0.115E+03   0.178E+03 0.133E+03 -.114E+03   0.641E+00 0.155E+01 -.769E+00
   0.264E+03 -.484E+02 0.150E+03   -.263E+03 0.477E+02 -.149E+03   -.372E+00 0.744E+00 -.776E+00
   -.500E+02 0.187E+03 0.149E+03   0.462E+02 -.190E+03 -.152E+03   0.375E+01 0.308E+01 0.352E+01
   -.285E+03 0.496E+01 -.107E+03   0.285E+03 -.427E+01 0.105E+03   0.918E-01 -.676E+00 0.134E+01
   0.862E+02 -.165E+03 -.898E+02   -.825E+02 0.170E+03 0.939E+02   -.374E+01 -.503E+01 -.407E+01
   0.165E+03 0.163E+03 -.660E+02   -.165E+03 -.162E+03 0.656E+02   -.301E+00 -.137E+01 0.452E+00
   -.115E+03 0.287E+03 0.147E+03   0.109E+03 -.283E+03 -.149E+03   0.551E+01 -.460E+01 0.155E+01
   -.182E+03 -.190E+03 0.208E+03   0.186E+03 0.187E+03 -.200E+03   -.397E+01 0.321E+01 -.822E+01
   -.433E+03 -.148E+03 0.411E+03   0.436E+03 0.147E+03 -.405E+03   -.358E+01 0.153E+01 -.622E+01
   0.807E+02 0.432E+03 0.293E+03   -.836E+02 -.425E+03 -.297E+03   0.290E+01 -.766E+01 0.334E+01
   -.172E+02 -.316E+03 -.249E+03   0.188E+02 0.308E+03 0.250E+03   -.158E+01 0.819E+01 -.129E+01
   0.220E+03 0.147E+03 -.286E+03   -.222E+03 -.147E+03 0.279E+03   0.284E+01 -.820E+00 0.742E+01
   -.512E+02 -.517E+03 -.309E+03   0.557E+02 0.519E+03 0.311E+03   -.452E+01 -.136E+01 -.188E+01
   0.386E+03 0.178E+03 -.297E+03   -.389E+03 -.175E+03 0.289E+03   0.323E+01 -.289E+01 0.837E+01
   -.363E+02 -.982E+02 -.556E+02   0.366E+02 0.987E+02 0.560E+02   -.341E+00 -.507E+00 -.468E+00
   -.148E+02 -.123E+03 -.127E+03   0.152E+02 0.121E+03 0.131E+03   -.269E+00 0.146E+01 -.473E+01
   0.135E+03 0.363E+02 -.109E+03   -.139E+03 -.367E+02 0.107E+03   0.349E+01 0.456E+00 0.247E+01
   0.184E+03 0.840E+02 -.960E+02   -.187E+03 -.821E+02 0.924E+02   0.256E+01 -.208E+01 0.374E+01
   0.115E+03 -.191E+02 -.402E+02   -.113E+03 0.209E+02 0.376E+02   -.169E+01 -.200E+01 0.274E+01
   0.396E+02 -.209E+03 -.133E+03   -.391E+02 0.209E+03 0.137E+03   -.505E+00 0.650E+00 -.439E+01
   -.828E+02 0.768E+02 -.560E+02   0.828E+02 -.764E+02 0.562E+02   0.418E-01 -.473E+00 -.249E+00
   0.253E+02 0.135E+03 0.867E+02   -.259E+02 -.135E+03 -.909E+02   0.623E+00 -.654E+00 0.446E+01
   -.138E+03 -.285E+01 0.504E+02   0.141E+03 0.130E+01 -.466E+02   -.254E+01 0.171E+01 -.397E+01
   -.546E+01 0.196E+03 0.161E+03   0.509E+01 -.195E+03 -.166E+03   0.310E+00 -.102E+01 0.490E+01
   0.170E+02 0.971E+02 0.835E+02   -.172E+02 -.976E+02 -.836E+02   0.194E+00 0.522E+00 0.182E+00
   -.179E+03 -.108E+03 0.166E+03   0.182E+03 0.109E+03 -.164E+03   -.349E+01 -.870E+00 -.209E+01
   0.899E+02 -.636E+02 0.817E+02   -.894E+02 0.633E+02 -.815E+02   -.534E+00 0.315E+00 -.290E+00
   -.106E+03 0.404E+01 0.617E+02   0.104E+03 -.613E+01 -.589E+02   0.185E+01 0.222E+01 -.302E+01
   -.178E+03 0.254E+02 -.204E+03   0.180E+03 -.492E+02 0.220E+03   -.138E+01 0.239E+02 -.166E+02
   -.138E+03 0.692E+01 -.296E+03   0.139E+03 -.355E+02 0.312E+03   -.105E+01 0.287E+02 -.159E+02
   0.173E+03 -.137E+03 -.333E+03   -.166E+03 0.150E+03 0.359E+03   -.796E+01 -.123E+02 -.256E+02
   -.288E+03 -.400E+02 0.207E+03   0.311E+03 0.428E+02 -.213E+03   -.231E+02 -.278E+01 0.590E+01
   0.163E+03 -.132E+02 0.238E+03   -.166E+03 0.407E+02 -.251E+03   0.380E+01 -.276E+02 0.135E+02
   0.177E+03 -.106E+02 -.350E+03   -.167E+03 0.203E+02 0.374E+03   -.104E+02 -.976E+01 -.236E+02
   -.800E+02 -.131E+03 0.133E+03   0.107E+03 0.121E+03 -.134E+03   -.275E+02 0.997E+01 0.910E+00
   0.507E+02 -.221E+03 -.251E+03   -.302E+02 0.236E+03 0.273E+03   -.206E+02 -.151E+02 -.224E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.244E+01 -.245E+02 0.162E+02
   0.487E+02 0.714E+02 0.399E+03   -.463E+02 -.449E+02 -.417E+03   -.230E+01 -.266E+02 0.178E+02
   -.280E+02 -.575E+02 -.344E+03   0.306E+02 0.307E+02 0.359E+03   -.266E+01 0.269E+02 -.160E+02
   -.953E+02 0.731E+02 0.323E+03   0.112E+03 -.724E+02 -.330E+03   -.168E+02 -.678E+00 0.774E+01
   0.210E+03 -.124E+02 -.172E+03   -.230E+03 0.982E+01 0.172E+03   0.196E+02 0.255E+01 -.601E+00
   -.155E+03 0.168E+03 0.242E+03   0.144E+03 -.182E+03 -.263E+03   0.103E+02 0.142E+02 0.211E+02
   0.222E+02 -.129E+03 -.408E+03   -.389E+02 0.130E+03 0.414E+03   0.169E+02 -.793E+00 -.648E+01
   -.498E+02 0.197E+03 0.267E+03   0.289E+02 -.212E+03 -.289E+03   0.210E+02 0.155E+02 0.218E+02
   0.723E+02 0.131E+03 -.122E+03   -.960E+02 -.119E+03 0.127E+03   0.237E+02 -.123E+02 -.426E+01
   -.162E+03 0.465E+02 0.422E+03   0.154E+03 -.576E+02 -.448E+03   0.827E+01 0.112E+02 0.258E+02
   -.234E+03 -.303E+03 0.126E+03   0.228E+03 0.335E+03 -.120E+03   0.614E+01 -.321E+02 -.632E+01
   -.169E+03 -.307E+03 0.378E+02   0.161E+03 0.340E+03 -.320E+02   0.766E+01 -.330E+02 -.586E+01
   0.391E+03 -.632E+02 -.234E+02   -.419E+03 0.494E+02 0.376E+02   0.275E+02 0.138E+02 -.142E+02
   -.208E+03 0.221E+03 -.228E+03   0.216E+03 -.227E+03 0.243E+03   -.807E+01 0.527E+01 -.150E+02
   -.985E+02 -.362E+03 0.104E+03   0.850E+02 0.394E+03 -.104E+03   0.135E+02 -.320E+02 0.241E+00
   0.426E+03 -.168E+03 -.955E+01   -.455E+03 0.167E+03 0.228E+02   0.291E+02 0.105E+01 -.134E+02
   -.187E+03 0.224E+03 -.157E+03   0.196E+03 -.234E+03 0.169E+03   -.884E+01 0.949E+01 -.113E+02
   0.421E+03 -.232E+03 0.661E+02   -.452E+03 0.229E+03 -.547E+02   0.313E+02 0.246E+01 -.115E+02
   -.673E+02 0.342E+03 0.496E+02   0.910E+02 -.352E+03 -.341E+02   -.238E+02 0.973E+01 -.156E+02
   0.159E+03 -.292E+03 0.102E+03   -.169E+03 0.300E+03 -.113E+03   0.952E+01 -.806E+01 0.104E+02
   -.387E+03 0.197E+03 -.526E+02   0.418E+03 -.194E+03 0.424E+02   -.305E+02 -.294E+01 0.102E+02
   0.276E+03 -.294E+03 0.159E+03   -.289E+03 0.308E+03 -.169E+03   0.128E+02 -.145E+02 0.958E+01
   0.556E+02 -.272E+03 -.338E+02   -.761E+02 0.277E+03 0.186E+02   0.207E+02 -.470E+01 0.153E+02
   -.429E+03 0.387E+02 0.745E+02   0.458E+03 -.262E+02 -.907E+02   -.287E+02 -.125E+02 0.163E+02
   -.416E+03 0.249E+03 -.306E+02   0.444E+03 -.248E+03 0.150E+02   -.286E+02 -.573E+00 0.157E+02
   0.172E+03 0.321E+03 -.130E+03   -.159E+03 -.352E+03 0.129E+03   -.130E+02 0.311E+02 0.149E+01
   0.181E+03 0.290E+03 -.960E+02   -.173E+03 -.321E+03 0.903E+02   -.735E+01 0.313E+02 0.571E+01
   0.162E+03 0.367E+03 -.208E+02   -.156E+03 -.402E+03 0.160E+02   -.629E+01 0.349E+02 0.477E+01
   0.582E+02 -.112E+03 -.311E+03   -.363E+02 0.116E+03 0.335E+03   -.220E+02 -.388E+01 -.243E+02
   0.460E+02 -.228E+03 -.353E+03   -.225E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.853E+02 0.105E+03 -.324E+03   -.966E+02 -.843E+02 0.341E+03   0.113E+02 -.211E+02 -.176E+02
   -.524E+02 0.268E+03 0.321E+03   0.292E+02 -.283E+03 -.345E+03   0.234E+02 0.146E+02 0.235E+02
   -.101E+03 -.997E+02 0.242E+03   0.115E+03 0.771E+02 -.255E+03   -.134E+02 0.227E+02 0.128E+02
   0.190E+03 0.149E+03 -.340E+03   -.203E+03 -.126E+03 0.356E+03   0.127E+02 -.227E+02 -.168E+02
   -.618E+02 0.134E+03 0.335E+03   0.402E+02 -.140E+03 -.359E+03   0.216E+02 0.616E+01 0.247E+02
   0.124E+03 0.119E+03 -.190E+03   -.143E+03 -.103E+03 0.200E+03   0.190E+02 -.158E+02 -.104E+02
   -.126E+03 -.121E+03 0.220E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.181E+03 -.163E+03 0.421E+03   0.192E+03 0.141E+03 -.437E+03   -.110E+02 0.217E+02 0.158E+02
   0.673E+02 -.363E+03 -.403E+03   -.442E+02 0.377E+03 0.427E+03   -.231E+02 -.143E+02 -.239E+02
   -.374E+02 0.302E+03 0.396E+03   0.137E+02 -.313E+03 -.416E+03   0.239E+02 0.111E+02 0.203E+02
   0.243E+03 -.987E+02 0.381E+03   -.256E+03 0.975E+02 -.403E+03   0.130E+02 0.123E+01 0.221E+02
   -.197E+03 0.725E+02 -.388E+03   0.207E+03 -.705E+02 0.408E+03   -.103E+02 -.197E+01 -.200E+02
   0.256E+03 -.102E+03 0.442E+03   -.265E+03 0.994E+02 -.463E+03   0.944E+01 0.242E+01 0.202E+02
   0.179E+03 -.169E+02 0.300E+03   -.175E+03 0.372E+02 -.323E+03   -.379E+01 -.203E+02 0.226E+02
   -.169E+03 0.613E+01 -.280E+03   0.163E+03 -.252E+02 0.302E+03   0.595E+01 0.191E+02 -.220E+02
   -.328E+03 0.170E+03 -.501E+03   0.340E+03 -.169E+03 0.525E+03   -.118E+02 -.679E+00 -.234E+02
   0.111E+03 -.232E+03 -.676E+02   -.114E+03 0.244E+03 0.473E+02   0.335E+01 -.122E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.221E+03   0.574E+01 -.157E+02 0.735E+01
   0.126E+03 0.289E+03 -.832E+02   -.127E+03 -.307E+03 0.576E+02   0.559E+00 0.176E+02 0.256E+02
   -.485E+03 0.515E+02 0.532E+02   0.508E+03 -.577E+02 -.604E+02   -.231E+02 0.620E+01 0.728E+01
   0.230E+03 0.390E+03 -.593E+01   -.236E+03 -.412E+03 -.188E+02   0.596E+01 0.229E+02 0.248E+02
   0.106E+03 0.274E+03 -.457E+00   -.106E+03 -.298E+03 -.224E+02   -.386E+00 0.235E+02 0.229E+02
   -.353E+03 0.675E+02 -.681E+02   0.376E+03 -.744E+02 0.494E+02   -.233E+02 0.695E+01 0.188E+02
   -.606E+03 0.727E+02 0.105E+03   0.627E+03 -.778E+02 -.113E+03   -.209E+02 0.512E+01 0.778E+01
   0.166E+03 -.387E+03 -.174E+03   -.167E+03 0.401E+03 0.165E+03   0.460E+00 -.145E+02 0.880E+01
   0.432E+03 -.600E+02 -.124E+03   -.451E+03 0.645E+02 0.132E+03   0.190E+02 -.444E+01 -.736E+01
   -.856E+02 0.303E+03 0.170E+03   0.858E+02 -.319E+03 -.162E+03   -.165E+00 0.163E+02 -.814E+01
   0.533E+03 -.347E+02 -.768E+02   -.553E+03 0.388E+02 0.841E+02   0.200E+02 -.411E+01 -.734E+01
   0.365E+03 -.574E+02 0.106E+03   -.390E+03 0.649E+02 -.877E+02   0.251E+02 -.753E+01 -.183E+02
   -.124E+03 0.218E+03 0.104E+03   0.126E+03 -.230E+03 -.836E+02   -.282E+01 0.120E+02 -.208E+02
   -.188E+03 0.412E+03 0.219E+03   0.195E+03 -.429E+03 -.212E+03   -.748E+01 0.173E+02 -.752E+01
   -.178E+03 -.328E+03 -.212E+02   0.182E+03 0.354E+03 0.448E+02   -.477E+01 -.260E+02 -.237E+02
   -.972E+02 -.267E+03 0.407E+02   0.976E+02 0.289E+03 -.171E+02   -.437E+00 -.219E+02 -.237E+02
   -.198E+03 -.432E+03 0.871E+02   0.199E+03 0.451E+03 -.630E+02   -.110E+01 -.196E+02 -.242E+02
 -----------------------------------------------------------------------------------------------
   0.497E+01 -.532E+01 -.228E+01   0.156E-11 0.682E-12 -.142E-12   -.522E+01 0.609E+01 0.267E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.27263      4.08184      5.14408        -0.121893      0.043912      0.474681
      1.53770      5.23939     11.29803         0.000110     -0.009562     -0.000050
      8.42263      1.28166      6.39582        -0.003502     -0.017469     -0.042018
     -1.51772     10.67505      8.21849         0.009469      0.004355     -0.005494
      5.39956      6.69504      3.30106        -0.003822     -0.004928     -0.028135
     -2.99269      8.00394      8.12933         0.009591     -0.012399      0.003163
      3.74943      4.08685      3.31269        -0.016690      0.000922     -0.028423
      3.15953      7.86724     11.23876        -0.001517      0.003658      0.002484
      9.89197      3.94047      6.48116         0.038651     -0.054986     -0.006832
     -3.66913     11.86111     13.09778        -0.001395     -0.003707     -0.009474
     -1.52452      2.75186     13.00789         0.009843     -0.001276      0.002657
      5.36788      9.17581     13.13162        -0.011151     -0.004280     -0.006468
      8.45443      9.19035      1.62822        -0.016844      0.005677      0.002634
      1.56944      2.77216      1.52136         0.015974      0.020838     -0.000804
     10.58807      0.07258      1.53457         0.012263     -0.001241      0.005492
     -1.51304      5.31413      8.17524        -0.012211      0.013885      0.007021
      3.12335      7.85407      8.19181         0.000265      0.010731     -0.010031
      9.99236      3.89579      3.37387        -0.041762     -0.048310      0.003168
      5.31704      1.32966      3.36566         0.005801      0.002258      0.028895
      1.63731     10.62405     11.21598        -0.003777      0.002901     -0.026094
     -3.04668      8.03552     11.26807         0.005292      0.003138     -0.011077
      8.40328      6.69346      6.40567         0.014412      0.009589     -0.033887
      3.80866      4.09023      6.42695         0.007170      0.016966     -0.020819
     -1.50372      2.68280      1.62521         0.017309      0.003399     -0.007640
     -1.44180     10.72885     11.35309         0.064464     -0.004454     -0.001336
     -1.48126      5.29582     11.36481         0.006623     -0.032467      0.000257
      5.36980      1.32399      6.49430         0.029371     -0.041496     -0.039308
      5.40719      9.15649      1.66989         0.070686     -0.054360     -0.014777
      5.37052      6.80497      6.43990        -0.005374      0.008601     -0.013663
     -3.65873     11.79081      1.60576         0.016903     -0.013502      0.026167
      1.52069      5.15317      8.16470        -0.026962     -0.000072     -0.006301
      1.54786     10.64850      8.14204        -0.026855      0.074259      0.004620
      8.40625      1.18193      3.27421        -0.066477     -0.062267      0.017917
      8.42696      9.25199     13.01064        -0.015181      0.000345      0.023637
      8.42309      6.65666      3.23317        -0.001191      0.048944     -0.008147
     10.64052      0.13462     13.05491        -0.020717      0.004985     -0.029369
      1.53040      2.77015     12.95537        -0.029863      0.019273     -0.008710
     11.69497      1.33279      1.96501        -0.001253     -0.005098     -0.011267
     -1.90182      9.32505     11.67483        -0.008069     -0.004389     -0.004047
      0.01333      5.48526     11.82795        -0.015192     -0.000496     -0.013304
     -1.74499      7.00162      7.99775         0.041869      0.026409      0.021455
      1.94296      6.58746      7.87865         0.005613      0.006962     -0.007834
      6.87099      1.46248      6.89268        -0.027674     -0.002735     -0.006654
      4.90680     10.87456     13.10944         0.003067      0.007514      0.002358
      6.81343      9.48176      2.15998        -0.040453     -0.005426     -0.006378
     -4.80059     10.61434     12.67463         0.008120     -0.000425     -0.016305
      8.93731      2.55078      2.91096         0.036565      0.029407     -0.002368
      4.93787      5.38965      6.78946        -0.010572     -0.015243      0.011608
      4.84197      2.92692      3.13238        -0.039444     -0.001116     -0.037036
      1.97828      8.96472     11.22497         0.003044     -0.016099     -0.010807
      0.04713     10.42401      7.78191         0.005565     -0.006359     -0.021440
      8.58089      4.93931      6.45092         0.084021      0.035388      0.089646
      0.11952      2.43864     12.48509         0.014340      0.006967     -0.008663
      2.14625      1.11543      1.62659        -0.010098      0.001882     -0.014154
      6.92954      6.48601      2.76458         0.026809      0.013904      0.005899
     11.37292      3.79998      2.32271        -0.015577      0.022757      0.012578
     -2.30269     11.78120     12.01928        -0.017440      0.011324     -0.000184
     -2.08158      4.17557     12.19604        -0.002834     -0.001676      0.003616
     10.99572      4.37782      7.52236        -0.037977      0.051452      0.009988
      4.37722      7.82205      6.97055        -0.002656      0.013016      0.004724
      4.81158      0.24704      7.46079        -0.009654      0.011568     -0.015084
      4.29370      8.18006     12.30503        -0.001747      0.007741     -0.002695
      4.82212      8.04966      2.59495        -0.012138      0.029047     -0.009779
      4.34914      0.20641      2.46950         0.008088     -0.010810     -0.006748
     -4.18899      7.63027      7.14978         0.047924     -0.035201      0.012619
      2.09786      3.89634     12.03825         0.001179     -0.024539      0.004148
      2.51737      3.90666      2.32430        -0.019857      0.019046     -0.002014
      2.68252     11.60498     12.16305         0.036992     -0.008095      0.011172
      9.04736      7.74349      2.37653        -0.022389     -0.007479      0.016924
      2.09471     11.69310      7.14030        -0.001475     -0.038967      0.011706
      2.51266      4.15547      7.60015         0.014599     -0.022877     -0.019269
     -4.41373      8.15688     12.32631         0.005903     -0.015990     -0.001701
      9.23070      0.08592      2.62536         0.041392     -0.001307     -0.032805
     -0.06861      2.78035      2.10512        -0.021765     -0.019062     -0.016947
      0.00145     10.94571     11.73995        -0.038336     -0.004631     -0.005612
     -2.19481      6.57974     11.69389        -0.004206      0.019420     -0.011646
      0.12506      4.88342      7.65479         0.021796     -0.008461     -0.001574
      2.28102      9.36909      7.90009         0.028864     -0.044104     -0.017313
      4.65286      2.59543      6.81920        -0.036150      0.054864      0.009669
      6.99755      9.10383     12.51888         0.002216     -0.004193     -0.009380
      4.50362     10.34837      1.84146        -0.045173      0.044629     -0.005780
      2.44633      1.59048     12.74241         0.018683     -0.021562     -0.009423
      9.13076      5.35573      2.95630         0.053655     -0.061999      0.000709
      6.76819      7.07405      6.94667        -0.016038     -0.001775     -0.000496
      6.96118      1.00058      2.88458         0.060791      0.047961      0.020896
     -2.42667      9.50892      7.69921        -0.006293      0.004163     -0.010877
      2.46639      6.44157     11.69122         0.021865      0.024338     -0.003343
      4.48013      5.49906      2.88138        -0.025201     -0.032582     -0.016781
     11.23827      1.44843     12.56649         0.003178     -0.007755     -0.016696
     -4.32549     10.50009      2.07018        -0.000953      0.018750     -0.011616
      9.31488      2.45606      6.94590        -0.007438     -0.032576      0.007829
     -1.58086      2.92421      0.11978         0.002412     -0.022428      0.031538
     -1.57030     10.97475      9.80711        -0.005418     -0.000384      0.002859
     -1.48026      4.93180      9.90575         0.001283     -0.008366     -0.000262
      3.75494      7.69010      9.75603        -0.000423     -0.007966     -0.015090
      5.23536      0.82769      5.07909         0.008824      0.024492      0.005848
      5.41413      8.63338      0.24956        -0.000815     -0.002207      0.007107
     -3.16119     11.63170      0.16001        -0.015812     -0.014130     -0.003362
     10.46965      3.78434      4.99914         0.012613     -0.000303     -0.033763
      5.38660      7.00574      4.89032         0.002700     -0.006737      0.011655
     -3.50023      8.14107      9.64377        -0.004419     -0.002899      0.005720
      1.52159      4.91018      9.71314        -0.000687     -0.000801     -0.026512
      3.25667      4.20126      4.83699         0.007975      0.010081     -0.004058
     10.07779      0.31020     14.47198        -0.003931     -0.000261      0.012035
      8.49372      9.02178     14.51576        -0.000123      0.016267     -0.037763
      8.53838      0.93552      4.82159        -0.011403      0.050406     -0.022896
      1.66701     11.21289      9.53591        -0.000509     -0.015634     -0.007755
      1.54016      3.25927     14.38487         0.002190      0.000642     -0.005939
      8.41873      7.07891      4.68182         0.000439      0.002882     -0.032821
 -----------------------------------------------------------------------------------
    total drift:                               -0.250526      0.769354      0.384560


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.22170600 eV

  energy  without entropy=    -1009.22170600  energy(sigma->0) =    -1009.22170600
 
 d Force = 0.7865708E-01[-0.296E-02, 0.160E+00]  d Energy = 0.8138188E-01-0.272E-02
 d Force = 0.2102528E+01[ 0.155E+01, 0.265E+01]  d Ewald  = 0.1369866E+01 0.733E+00


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


    POTLOK:  cpu time      2.3157: real time      2.3212


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


 stress matrix after NEB project (eV)
      0.75734     -0.26517     -0.04967
     -0.26709      0.92642      0.29532
     -0.04817      0.29786      0.44876
  FORCES: max atom, RMS     0.492045    0.060684
  FORCE total and by dimension    0.633562    0.474681
  Stress total and by dimension    1.398419    0.926421


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


    WAVPRE:  cpu time      0.0166: real time      0.0168
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45414.45 KBytes
  max/ min on nodes  :       1574.52        982.38

    ORTHCH:  cpu time      0.1591: real time      0.1594
    POTLOK:  cpu time      2.2193: real time      2.2246
    EDDIAG:  cpu time      0.4801: real time      0.4812
     LOOP+:  cpu time    181.2519: real time    181.7025


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




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


    TRIAL :  cpu time      2.7389: real time      2.7454
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7459: real time      2.7524

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) : 0.9027950E-01  (-0.2376370E+01)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292707 magnetization       0.0739286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67962.34594032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42748803
  PAW double counting   =     84599.10932276   -92033.57629480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.32972289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.13142595 eV

  energy without entropy =    -1009.13142595  energy(sigma->0) =    -1009.13142595


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




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


    TRIAL :  cpu time      2.8834: real time      2.8902
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8846: real time      2.8915

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.7222647E-01  (-0.7222632E-01)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292707 magnetization       0.0739286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67962.34594032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42748803
  PAW double counting   =     84599.10932276   -92033.57629480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.40194935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.20365242 eV

  energy without entropy =    -1009.20365242  energy(sigma->0) =    -1009.20365242


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




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


    TRIAL :  cpu time      3.2438: real time      3.2515
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2447: real time      3.2528

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1507288E-01  (-0.1507288E-01)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292707 magnetization       0.0739286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67962.34594032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42748803
  PAW double counting   =     84599.10932276   -92033.57629480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.41702223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21872530 eV

  energy without entropy =    -1009.21872530  energy(sigma->0) =    -1009.21872530


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




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


    TRIAL :  cpu time      3.1006: real time      3.1105
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1014: real time      3.1119

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.3320001E-03  (-0.3320003E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.3292707 magnetization       0.0739286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67962.34594032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42748803
  PAW double counting   =     84599.10932276   -92033.57629480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.41735423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21905730 eV

  energy without entropy =    -1009.21905730  energy(sigma->0) =    -1009.21905730


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




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


    TRIAL :  cpu time      2.5156: real time      2.5223
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      2.6614: real time      2.6688

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.3425160E-04  (-0.3425133E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2983131 magnetization       0.0725658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67962.34594032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42748803
  PAW double counting   =     84599.10932276   -92033.57629480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.41738848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21909155 eV

  energy without entropy =    -1009.21909155  energy(sigma->0) =    -1009.21909155


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




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


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.7885: real time      1.7931
    TRIAL :  cpu time      1.8015: real time      1.8065
    CORREC:  cpu time      3.1852: real time      3.1936
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.3815: real time      7.4014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4592220E-02  (-0.2605728E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2863894 magnetization       0.0723450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67997.37885056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.42956165
  PAW double counting   =     84541.22048842   -91973.56486215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.50455794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21449933 eV

  energy without entropy =    -1009.21449933  energy(sigma->0) =    -1009.21449933


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




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


    POTLOK:  cpu time      0.4546: real time      0.4559
    SETDIJ:  cpu time      1.7838: real time      1.7884
    TRIAL :  cpu time      1.9670: real time      1.9725
    CORREC:  cpu time      3.1140: real time      3.1221
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4663: real time      7.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633788E-02  (-0.4436932E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2881425 magnetization       0.0724872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67994.38785346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.29609230
  PAW double counting   =     84539.73861428   -91970.97205503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.47565249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21713312 eV

  energy without entropy =    -1009.21713312  energy(sigma->0) =    -1009.21713312


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




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


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      1.8072: real time      1.8118
    TRIAL :  cpu time      1.7942: real time      1.7992
    CORREC:  cpu time      3.0919: real time      3.1002
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2922: real time      7.3120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4790392E-02  (-0.1232921E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2794647 magnetization       0.0729204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67985.42460188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70992169
  PAW double counting   =     84556.75637868   -91989.36168594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.48565732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22192351 eV

  energy without entropy =    -1009.22192351  energy(sigma->0) =    -1009.22192351


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




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


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      1.7690: real time      1.7734
    TRIAL :  cpu time      1.8108: real time      1.8158
    CORREC:  cpu time      3.1303: real time      3.1386
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3088: real time      7.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162968E-02  (-0.8509659E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2619710 magnetization       0.0733830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67983.29022202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56437636
  PAW double counting   =     84561.77384095   -91994.49369107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.36111197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22308648 eV

  energy without entropy =    -1009.22308648  energy(sigma->0) =    -1009.22308648


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




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


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8117: real time      1.8164
    TRIAL :  cpu time      1.8981: real time      1.9035
    CORREC:  cpu time      3.3144: real time      3.3231
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.6300: real time      7.6506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8263562E-03  (-0.9213434E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2467194 magnetization       0.0736137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67981.28465591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44255822
  PAW double counting   =     84565.00403720   -91997.26757249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.70200112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22391283 eV

  energy without entropy =    -1009.22391283  energy(sigma->0) =    -1009.22391283


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




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


    POTLOK:  cpu time      0.4679: real time      0.4692
    SETDIJ:  cpu time      1.7822: real time      1.7866
    TRIAL :  cpu time      1.8942: real time      1.8994
    CORREC:  cpu time      3.1268: real time      3.1351
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4171: real time      7.4372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9204180E-03  (-0.5848233E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2430282 magnetization       0.0736030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67980.12211108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36258511
  PAW double counting   =     84568.32701297   -92000.43685650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.93918501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22483325 eV

  energy without entropy =    -1009.22483325  energy(sigma->0) =    -1009.22483325


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




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


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8196: real time      1.8243
    TRIAL :  cpu time      1.8040: real time      1.8091
    CORREC:  cpu time      3.0754: real time      3.0836
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2996: real time      7.3192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6343558E-03  (-0.1772766E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2957158 magnetization       0.0733349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67979.09360968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30521606
  PAW double counting   =     84569.21877568   -92001.29851412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.94105681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22546761 eV

  energy without entropy =    -1009.22546761  energy(sigma->0) =    -1009.22546761


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.7732: real time      1.7778
    TRIAL :  cpu time      1.8746: real time      1.8797
    CORREC:  cpu time      3.1280: real time      3.1364
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3781: real time      7.3980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2445456E-03  (-0.1866849E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2975053 magnetization       0.0736950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67976.66332083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18417289
  PAW double counting   =     84566.47105425   -92000.43229866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.36855197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22522306 eV

  energy without entropy =    -1009.22522306  energy(sigma->0) =    -1009.22522306


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




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


    POTLOK:  cpu time      0.4536: real time      0.4549
    SETDIJ:  cpu time      1.7535: real time      1.7580
    TRIAL :  cpu time      1.8212: real time      1.8261
    CORREC:  cpu time      3.2990: real time      3.3079
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.4819: real time      7.5022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820669E-02  (-0.3538533E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2950883 magnetization       0.0739581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67977.47333375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21738906
  PAW double counting   =     84567.25873472   -92001.42073350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.39282152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22704373 eV

  energy without entropy =    -1009.22704373  energy(sigma->0) =    -1009.22704373


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




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


    POTLOK:  cpu time      0.4843: real time      0.4855
    SETDIJ:  cpu time      1.8129: real time      1.8175
    TRIAL :  cpu time      1.8695: real time      1.8747
    CORREC:  cpu time      3.1903: real time      3.1988
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5033: real time      7.5236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018979E-03  (-0.1069789E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2927075 magnetization       0.0741019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67977.57557989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22363558
  PAW double counting   =     84567.18711259   -92001.12423776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.52199742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22734563 eV

  energy without entropy =    -1009.22734563  energy(sigma->0) =    -1009.22734563


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




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


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.7927: real time      1.7973
    TRIAL :  cpu time      1.7922: real time      1.7969
    CORREC:  cpu time      3.1288: real time      3.1373
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3146: real time      7.3346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6303024E-04  (-0.7138145E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2933743 magnetization       0.0740866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67977.62629959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22871625
  PAW double counting   =     84566.97978417   -92000.64854374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.74478701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22740866 eV

  energy without entropy =    -1009.22740866  energy(sigma->0) =    -1009.22740866


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




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


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.7697: real time      1.7743
    TRIAL :  cpu time      1.8365: real time      1.8416
    CORREC:  cpu time      3.1252: real time      3.1334
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3315: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4917360E-04  (-0.5180717E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2932149 magnetization       0.0740615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67977.90374146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24182872
  PAW double counting   =     84567.10184828   -92000.76356666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.48754798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22745783 eV

  energy without entropy =    -1009.22745783  energy(sigma->0) =    -1009.22745783


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




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


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.7854: real time      1.7899
    TRIAL :  cpu time      1.8647: real time      1.8699
    CORREC:  cpu time      3.1789: real time      3.1873
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.4422: real time      7.4618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3891329E-04  (-0.4261592E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2942072 magnetization       0.0740536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67977.97219821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24710240
  PAW double counting   =     84566.97279891   -92000.53351816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.52540294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22749675 eV

  energy without entropy =    -1009.22749675  energy(sigma->0) =    -1009.22749675


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




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


    POTLOK:  cpu time      0.4830: real time      0.4844
    SETDIJ:  cpu time      1.8070: real time      1.8116
    TRIAL :  cpu time      1.8857: real time      1.8910
    CORREC:  cpu time      3.1678: real time      3.1761
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.4891: real time      7.5094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3318452E-04  (-0.3878451E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2945632 magnetization       0.0740323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.20898756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25883881
  PAW double counting   =     84567.05058169   -92000.62090623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.29077790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22752993 eV

  energy without entropy =    -1009.22752993  energy(sigma->0) =    -1009.22752993


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




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


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.7670: real time      1.7716
    TRIAL :  cpu time      1.7939: real time      1.7988
    CORREC:  cpu time      3.1136: real time      3.1219
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2755: real time      7.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3486176E-04  (-0.3074248E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2956066 magnetization       0.0740217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.30532063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26521061
  PAW double counting   =     84566.96857405   -92000.48101019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.25873990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22756479 eV

  energy without entropy =    -1009.22756479  energy(sigma->0) =    -1009.22756479


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




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


    POTLOK:  cpu time      0.4529: real time      0.4542
    SETDIJ:  cpu time      1.7634: real time      1.7680
    TRIAL :  cpu time      1.8419: real time      1.8468
    CORREC:  cpu time      3.2206: real time      3.2294
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.4252: real time      7.4453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2680052E-04  (-0.2886991E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2960715 magnetization       0.0739944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.50735826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27532346
  PAW double counting   =     84567.04042880   -92000.57296353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.04674332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22759159 eV

  energy without entropy =    -1009.22759159  energy(sigma->0) =    -1009.22759159


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.7830: real time      1.7876
    TRIAL :  cpu time      1.8004: real time      1.8055
    CORREC:  cpu time      3.1679: real time      3.1763
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.3834: real time      7.4032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2903049E-04  (-0.2309027E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2971138 magnetization       0.0739821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.58972824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28074747
  PAW double counting   =     84566.98099654   -92000.47454193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.00881573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22762062 eV

  energy without entropy =    -1009.22762062  energy(sigma->0) =    -1009.22762062


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




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


    POTLOK:  cpu time      0.4726: real time      0.4739
    SETDIJ:  cpu time      1.8080: real time      1.8125
    TRIAL :  cpu time      1.8537: real time      1.8589
    CORREC:  cpu time      3.2470: real time      3.2559
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.5300: real time      7.5504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2256881E-04  (-0.2237229E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2974735 magnetization       0.0739465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.76767725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28947215
  PAW double counting   =     84567.06246120   -92000.58620305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.80941751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22764319 eV

  energy without entropy =    -1009.22764319  energy(sigma->0) =    -1009.22764319


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




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


    POTLOK:  cpu time      0.4992: real time      0.5004
    SETDIJ:  cpu time      1.7710: real time      1.7756
    TRIAL :  cpu time      1.8060: real time      1.8111
    CORREC:  cpu time      3.1586: real time      3.1669
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.3937: real time      7.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456117E-04  (-0.1668634E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2984261 magnetization       0.0739370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.80762526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29267165
  PAW double counting   =     84566.99496554   -92000.48234974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.80905120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22766775 eV

  energy without entropy =    -1009.22766775  energy(sigma->0) =    -1009.22766775


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




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


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      1.8134: real time      1.8179
    TRIAL :  cpu time      1.8443: real time      1.8495
    CORREC:  cpu time      3.1594: real time      3.1677
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4232: real time      7.4433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650875E-04  (-0.1701237E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2986340 magnetization       0.0738975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.95708003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29965475
  PAW double counting   =     84567.08576040   -92000.61295766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.62678298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22768426 eV

  energy without entropy =    -1009.22768426  energy(sigma->0) =    -1009.22768426


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.7655: real time      1.7701
    TRIAL :  cpu time      1.8560: real time      1.8612
    CORREC:  cpu time      3.1798: real time      3.1883
    CHARGE:  cpu time      0.1736: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.4316: real time      7.4517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1919690E-04  (-0.1243024E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2994047 magnetization       0.0738870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67978.96172988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30092345
  PAW double counting   =     84567.01461772   -92000.50803125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.65720476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22770346 eV

  energy without entropy =    -1009.22770346  energy(sigma->0) =    -1009.22770346


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




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


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.8027: real time      1.8073
    TRIAL :  cpu time      1.8483: real time      1.8535
    CORREC:  cpu time      3.1735: real time      3.1818
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4339: real time      7.4536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238550E-04  (-0.1209470E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2995413 magnetization       0.0738601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67979.07892613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30623743
  PAW double counting   =     84567.09648306   -92000.62710479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.50812668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22771585 eV

  energy without entropy =    -1009.22771585  energy(sigma->0) =    -1009.22771585


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




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


    POTLOK:  cpu time      0.4558: real time      0.4570
    SETDIJ:  cpu time      1.8020: real time      1.8066
    TRIAL :  cpu time      1.8143: real time      1.8193
    CORREC:  cpu time      3.1203: real time      3.1285
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3384: real time      7.3582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337660E-04  (-0.9257547E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3000505 magnetization       0.0738541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67979.07682599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30684420
  PAW double counting   =     84567.04694744   -92000.55433937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.53407676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22772922 eV

  energy without entropy =    -1009.22772922  energy(sigma->0) =    -1009.22772922


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




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


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8567: real time      1.8614
    TRIAL :  cpu time      1.8358: real time      1.8410
    CORREC:  cpu time      3.2325: real time      3.2411
    EDDIAG:  cpu time      0.5081: real time      0.5096
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      8.0366: real time      8.0583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9002877E-05  (-0.9236628E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3002075 magnetization       0.0738437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.00012274
  Ewald energy   TEWEN  =     -1482.69324308
  -Hartree energ DENC   =    -67979.15064686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.31019929
  PAW double counting   =     84567.09909799   -92000.62976990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.44034000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22773823 eV

  energy without entropy =    -1009.22773823  energy(sigma->0) =    -1009.22773823


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


  average scaling for gradient   0.3409


 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 -86.8587       2 -53.8132       3 -54.2334       4 -54.2228       5 -53.7987
       6 -51.8430       7 -51.7896       8 -51.9473       9 -52.2471      10-105.9568
      11-105.8426      12-105.3904      13-105.8122      14-105.3036      15-105.9081
      16-104.9815      17-105.6457      18-105.4550      19-105.5245      20-105.6400
      21-105.3576      22-105.2810      23-105.6002      24 -84.8147      25 -85.4839
      26 -85.2103      27 -86.0049      28 -85.3464      29 -85.3029      30 -84.9108
      31 -85.2531      32 -86.0123      33 -85.4512      34 -84.8398      35 -85.2844
      36 -84.9787      37 -85.3575      38-125.2287      39-125.4870      40-126.1962
      41-123.5974      42-125.3972      43-126.7905      44-125.2056      45-125.5164
      46-125.2448      47-125.4871      48-125.4454      49-123.7897      50-123.9532
      51-126.8124      52-124.7170      53-125.5122      54-125.1555      55-126.2384
      56-124.9687      57-125.5339      58-125.3654      59-123.8835      60-125.3549
      61-126.6654      62-123.8298      63-126.1681      64-125.1205      65-123.7568
      66-126.1909      67-123.6012      68-125.3076      69-125.3717      70-126.6259
      71-125.3162      72-125.0158      73-125.4592      74-124.9712      75-125.4969
      76-125.3300      77-125.1326      78-125.8939      79-125.8654      80-125.0097
      81-125.5716      82-125.5818      83-125.4272      84-125.2238      85-125.4560
      86-125.1492      87-125.0193      88-124.9391      89-125.2238      90-125.1825
      91-125.3235      92-125.2498      93-126.6053      94-125.2040      95-123.8146
      96-125.8927      97-125.3819      98-125.2469      99-123.9390     100-126.3143
     101-123.7355     102-126.2703     103-123.8081     104-125.2753     105-125.2421
     106-126.5913     107-125.8940     108-125.3658     109-125.3160
 
 
 
 E-fermi :   1.2112     XC(G=0):  -6.4510     alpha+bet : -5.9286

 Fermi energy:         1.2111928615

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1869      1.00000
      2    -140.1696      1.00000
      3    -139.7589      1.00000
      4    -139.7490      1.00000
      5    -138.1812      1.00000
      6    -137.8822      1.00000
      7    -137.7778      1.00000
      8    -137.7251      1.00000
      9    -114.2626      1.00000
     10    -106.7810      1.00000
     11    -106.7325      1.00000
     12    -106.6661      1.00000
     13    -106.6362      1.00000
     14    -106.4709      1.00000
     15    -106.4640      1.00000
     16    -106.4249      1.00000
     17    -106.3501      1.00000
     18    -106.2786      1.00000
     19    -106.2143      1.00000
     20    -106.1805      1.00000
     21    -106.1267      1.00000
     22    -106.1027      1.00000
     23    -105.8046      1.00000
     24     -94.4336      1.00000
     25     -94.4228      1.00000
     26     -94.4170      1.00000
     27     -94.4020      1.00000
     28     -94.3618      1.00000
     29     -94.3421      1.00000
     30     -94.0030      1.00000
     31     -93.9915      1.00000
     32     -93.9905      1.00000
     33     -93.9779      1.00000
     34     -93.9388      1.00000
     35     -93.9272      1.00000
     36     -92.4301      1.00000
     37     -92.3958      1.00000
     38     -92.3658      1.00000
     39     -92.1289      1.00000
     40     -92.0885      1.00000
     41     -92.0768      1.00000
     42     -92.0321      1.00000
     43     -91.9732      1.00000
     44     -91.9728      1.00000
     45     -91.9706      1.00000
     46     -91.9294      1.00000
     47     -91.9172      1.00000
     48     -70.2256      1.00000
     49     -70.1924      1.00000
     50     -70.0715      1.00000
     51     -66.5204      1.00000
     52     -66.5093      1.00000
     53     -66.5009      1.00000
     54     -66.4745      1.00000
     55     -66.4592      1.00000
     56     -66.4506      1.00000
     57     -66.4073      1.00000
     58     -66.3996      1.00000
     59     -66.3786      1.00000
     60     -66.3763      1.00000
     61     -66.3697      1.00000
     62     -66.3488      1.00000
     63     -66.2243      1.00000
     64     -66.2203      1.00000
     65     -66.2094      1.00000
     66     -66.1946      1.00000
     67     -66.1760      1.00000
     68     -66.1663      1.00000
     69     -66.1635      1.00000
     70     -66.1627      1.00000
     71     -66.1175      1.00000
     72     -66.1091      1.00000
     73     -66.0800      1.00000
     74     -66.0457      1.00000
     75     -66.0317      1.00000
     76     -66.0132      1.00000
     77     -65.9785      1.00000
     78     -65.9702      1.00000
     79     -65.9517      1.00000
     80     -65.9356      1.00000
     81     -65.9143      1.00000
     82     -65.9076      1.00000
     83     -65.8871      1.00000
     84     -65.8784      1.00000
     85     -65.8624      1.00000
     86     -65.8618      1.00000
     87     -65.8393      1.00000
     88     -65.8181      1.00000
     89     -65.7954      1.00000
     90     -65.5708      1.00000
     91     -65.5281      1.00000
     92     -65.5003      1.00000
     93     -25.5982      1.00000
     94     -25.2629      1.00000
     95     -24.9149      1.00000
     96     -24.8897      1.00000
     97     -24.8688      1.00000
     98     -24.8091      1.00000
     99     -24.6484      1.00000
    100     -24.6048      1.00000
    101     -24.5618      1.00000
    102     -24.4926      1.00000
    103     -24.2582      1.00000
    104     -24.1913      1.00000
    105     -24.1252      1.00000
    106     -24.1024      1.00000
    107     -23.8410      1.00000
    108     -23.2878      1.00000
    109     -23.2068      1.00000
    110     -23.1045      1.00000
    111     -23.0801      1.00000
    112     -22.8562      1.00000
    113     -22.8329      1.00000
    114     -22.8007      1.00000
    115     -22.6125      1.00000
    116     -22.6009      1.00000
    117     -22.5264      1.00000
    118     -22.5048      1.00000
    119     -22.4970      1.00000
    120     -22.4383      1.00000
    121     -22.3134      1.00000
    122     -22.2656      1.00000
    123     -22.2579      1.00000
    124     -22.1951      1.00000
    125     -22.1843      1.00000
    126     -22.1763      1.00000
    127     -22.1674      1.00000
    128     -22.0888      1.00000
    129     -22.0742      1.00000
    130     -22.0559      1.00000
    131     -22.0448      1.00000
    132     -22.0201      1.00000
    133     -21.9958      1.00000
    134     -21.9823      1.00000
    135     -21.9487      1.00000
    136     -21.9148      1.00000
    137     -21.8980      1.00000
    138     -21.8744      1.00000
    139     -21.8652      1.00000
    140     -21.8453      1.00000
    141     -21.8279      1.00000
    142     -21.7965      1.00000
    143     -21.7902      1.00000
    144     -21.7598      1.00000
    145     -21.7433      1.00000
    146     -21.7066      1.00000
    147     -21.6856      1.00000
    148     -21.6663      1.00000
    149     -21.6513      1.00000
    150     -21.6284      1.00000
    151     -21.6043      1.00000
    152     -21.5704      1.00000
    153     -21.1555      1.00000
    154     -20.7351      1.00000
    155     -20.6391      1.00000
    156     -20.6164      1.00000
    157     -20.4057      1.00000
    158     -20.1042      1.00000
    159     -20.0381      1.00000
    160     -19.9950      1.00000
    161     -19.9497      1.00000
    162     -19.9041      1.00000
    163     -19.8604      1.00000
    164     -19.7601      1.00000
    165     -14.0177      1.00000
    166     -13.2420      1.00000
    167     -13.2047      1.00000
    168     -13.1228      1.00000
    169     -12.9285      1.00000
    170     -12.5448      1.00000
    171     -12.1448      1.00000
    172     -12.1009      1.00000
    173     -12.0644      1.00000
    174     -12.0237      1.00000
    175     -11.7419      1.00000
    176     -11.7149      1.00000
    177     -11.6795      1.00000
    178     -11.4349      1.00000
    179     -11.2995      1.00000
    180     -10.7515      1.00000
    181     -10.7206      1.00000
    182     -10.6868      1.00000
    183     -10.6524      1.00000
    184     -10.3993      1.00000
    185     -10.2446      1.00000
    186     -10.1852      1.00000
    187     -10.1074      1.00000
    188     -10.0951      1.00000
    189     -10.0385      1.00000
    190      -9.9789      1.00000
    191      -9.8866      1.00000
    192      -9.8327      1.00000
    193      -9.7615      1.00000
    194      -9.7166      1.00000
    195      -9.6139      1.00000
    196      -9.5912      1.00000
    197      -9.4781      1.00000
    198      -9.4352      1.00000
    199      -9.3619      1.00000
    200      -9.3154      1.00000
    201      -9.2685      1.00000
    202      -9.2149      1.00000
    203      -9.0926      1.00000
    204      -9.0701      1.00000
    205      -9.0248      1.00000
    206      -8.9707      1.00000
    207      -8.9001      1.00000
    208      -8.8509      1.00000
    209      -8.8197      1.00000
    210      -8.8085      1.00000
    211      -8.7820      1.00000
    212      -8.7774      1.00000
    213      -8.7315      1.00000
    214      -8.7012      1.00000
    215      -8.6456      1.00000
    216      -8.6023      1.00000
    217      -8.5341      1.00000
    218      -8.5113      1.00000
    219      -8.4611      1.00000
    220      -8.4070      1.00000
    221      -8.3814      1.00000
    222      -8.2820      1.00000
    223      -8.1976      1.00000
    224      -8.1560      1.00000
    225      -7.9151      1.00000
    226      -7.7438      1.00000
    227      -7.5968      1.00000
    228      -7.5304      1.00000
    229      -7.4468      1.00000
    230      -7.4200      1.00000
    231      -7.3774      1.00000
    232      -7.3023      1.00000
    233      -7.1133      1.00000
    234      -7.1073      1.00000
    235      -7.0440      1.00000
    236      -7.0159      1.00000
    237      -6.9696      1.00000
    238      -6.8971      1.00000
    239      -6.8571      1.00000
    240      -6.7995      1.00000
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    242      -6.7137      1.00000
    243      -6.6610      1.00000
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    245      -6.5552      1.00000
    246      -6.5474      1.00000
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    249      -6.4609      1.00000
    250      -6.4391      1.00000
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    252      -6.4070      1.00000
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    256      -6.3095      1.00000
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    260      -6.2084      1.00000
    261      -6.1668      1.00000
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    263      -6.1440      1.00000
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    265      -6.0255      1.00000
    266      -6.0068      1.00000
    267      -5.9306      1.00000
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    288      -5.3035      1.00000
    289      -5.2817      1.00000
    290      -5.2501      1.00000
    291      -5.2454      1.00000
    292      -5.2096      1.00000
    293      -5.1920      1.00000
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    295      -5.1192      1.00000
    296      -5.1084      1.00000
    297      -5.0925      1.00000
    298      -5.0831      1.00000
    299      -5.0678      1.00000
    300      -5.0602      1.00000
    301      -5.0191      1.00000
    302      -5.0101      1.00000
    303      -4.9963      1.00000
    304      -4.9751      1.00000
    305      -4.9574      1.00000
    306      -4.9481      1.00000
    307      -4.9112      1.00000
    308      -4.8917      1.00000
    309      -4.8732      1.00000
    310      -4.8338      1.00000
    311      -4.8046      1.00000
    312      -4.7536      1.00000
    313      -4.6849      1.00000
    314      -4.6509      1.00000
    315      -4.6224      1.00000
    316      -4.5871      1.00000
    317      -4.5809      1.00000
    318      -4.5299      1.00000
    319      -4.4883      1.00000
    320      -4.4648      1.00000
    321      -4.4171      1.00000
    322      -4.3243      1.00000
    323      -4.3225      1.00000
    324      -4.2859      1.00000
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    328      -4.2206      1.00000
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    336      -4.0320      1.00000
    337      -3.9879      1.00000
    338      -3.9728      1.00000
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    365      -3.3076      1.00000
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    369      -3.1747      1.00000
    370      -2.9845      1.00000
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    375      -2.7477      1.00000
    376      -2.7200      1.00000
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    380      -2.3477      1.00000
    381      -0.8883      1.00000
    382      -0.8197      1.00000
    383      -0.7766      1.00000
    384      -0.6718      1.00000
    385      -0.5988      1.00000
    386       0.6763      1.00000
    387       3.4511      0.00000
    388       3.7975      0.00000
    389       4.1022      0.00000
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    392       4.7004      0.00000
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    395       5.0960      0.00000
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    520       9.5072      0.00000
 Fermi energy:         1.2111928615

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1869      1.00000
      2    -140.1695      1.00000
      3    -139.7589      1.00000
      4    -139.7487      1.00000
      5    -138.1813      1.00000
      6    -137.8822      1.00000
      7    -137.7778      1.00000
      8    -137.7251      1.00000
      9    -114.1314      1.00000
     10    -106.7810      1.00000
     11    -106.7324      1.00000
     12    -106.6661      1.00000
     13    -106.6362      1.00000
     14    -106.4709      1.00000
     15    -106.4640      1.00000
     16    -106.4249      1.00000
     17    -106.3502      1.00000
     18    -106.2787      1.00000
     19    -106.2143      1.00000
     20    -106.1805      1.00000
     21    -106.1267      1.00000
     22    -106.1025      1.00000
     23    -105.8046      1.00000
     24     -94.4336      1.00000
     25     -94.4228      1.00000
     26     -94.4169      1.00000
     27     -94.4019      1.00000
     28     -94.3618      1.00000
     29     -94.3420      1.00000
     30     -94.0030      1.00000
     31     -93.9917      1.00000
     32     -93.9905      1.00000
     33     -93.9781      1.00000
     34     -93.9388      1.00000
     35     -93.9273      1.00000
     36     -92.4301      1.00000
     37     -92.3961      1.00000
     38     -92.3658      1.00000
     39     -92.1289      1.00000
     40     -92.0885      1.00000
     41     -92.0767      1.00000
     42     -92.0321      1.00000
     43     -91.9732      1.00000
     44     -91.9727      1.00000
     45     -91.9707      1.00000
     46     -91.9296      1.00000
     47     -91.9173      1.00000
     48     -70.0540      1.00000
     49     -70.0350      1.00000
     50     -69.9741      1.00000
     51     -66.5204      1.00000
     52     -66.5093      1.00000
     53     -66.5009      1.00000
     54     -66.4745      1.00000
     55     -66.4592      1.00000
     56     -66.4506      1.00000
     57     -66.4073      1.00000
     58     -66.3996      1.00000
     59     -66.3786      1.00000
     60     -66.3763      1.00000
     61     -66.3697      1.00000
     62     -66.3488      1.00000
     63     -66.2243      1.00000
     64     -66.2203      1.00000
     65     -66.2094      1.00000
     66     -66.1946      1.00000
     67     -66.1761      1.00000
     68     -66.1663      1.00000
     69     -66.1635      1.00000
     70     -66.1627      1.00000
     71     -66.1175      1.00000
     72     -66.1093      1.00000
     73     -66.0800      1.00000
     74     -66.0459      1.00000
     75     -66.0317      1.00000
     76     -66.0132      1.00000
     77     -65.9786      1.00000
     78     -65.9702      1.00000
     79     -65.9517      1.00000
     80     -65.9356      1.00000
     81     -65.9144      1.00000
     82     -65.9076      1.00000
     83     -65.8871      1.00000
     84     -65.8784      1.00000
     85     -65.8624      1.00000
     86     -65.8615      1.00000
     87     -65.8387      1.00000
     88     -65.8182      1.00000
     89     -65.7954      1.00000
     90     -65.5708      1.00000
     91     -65.5281      1.00000
     92     -65.5002      1.00000
     93     -25.5938      1.00000
     94     -25.2587      1.00000
     95     -24.9127      1.00000
     96     -24.8887      1.00000
     97     -24.8675      1.00000
     98     -24.8024      1.00000
     99     -24.6461      1.00000
    100     -24.6045      1.00000
    101     -24.5580      1.00000
    102     -24.4924      1.00000
    103     -24.2581      1.00000
    104     -24.1912      1.00000
    105     -24.1250      1.00000
    106     -24.1023      1.00000
    107     -23.8357      1.00000
    108     -23.2811      1.00000
    109     -23.2018      1.00000
    110     -23.1009      1.00000
    111     -23.0799      1.00000
    112     -22.8473      1.00000
    113     -22.8279      1.00000
    114     -22.7950      1.00000
    115     -22.6121      1.00000
    116     -22.5896      1.00000
    117     -22.5226      1.00000
    118     -22.5025      1.00000
    119     -22.4918      1.00000
    120     -22.4379      1.00000
    121     -22.3121      1.00000
    122     -22.2620      1.00000
    123     -22.2467      1.00000
    124     -22.1949      1.00000
    125     -22.1785      1.00000
    126     -22.1750      1.00000
    127     -22.1598      1.00000
    128     -22.0858      1.00000
    129     -22.0732      1.00000
    130     -22.0536      1.00000
    131     -22.0408      1.00000
    132     -22.0191      1.00000
    133     -21.9952      1.00000
    134     -21.9761      1.00000
    135     -21.9486      1.00000
    136     -21.9139      1.00000
    137     -21.8959      1.00000
    138     -21.8724      1.00000
    139     -21.8639      1.00000
    140     -21.8396      1.00000
    141     -21.8269      1.00000
    142     -21.7962      1.00000
    143     -21.7899      1.00000
    144     -21.7596      1.00000
    145     -21.7426      1.00000
    146     -21.7064      1.00000
    147     -21.6855      1.00000
    148     -21.6662      1.00000
    149     -21.6511      1.00000
    150     -21.6281      1.00000
    151     -21.6040      1.00000
    152     -21.5701      1.00000
    153     -21.0868      1.00000
    154     -20.7351      1.00000
    155     -20.6227      1.00000
    156     -20.6139      1.00000
    157     -20.3685      1.00000
    158     -20.0983      1.00000
    159     -20.0381      1.00000
    160     -19.9950      1.00000
    161     -19.9292      1.00000
    162     -19.9018      1.00000
    163     -19.8452      1.00000
    164     -19.7591      1.00000
    165     -14.0149      1.00000
    166     -13.2405      1.00000
    167     -13.2031      1.00000
    168     -13.1209      1.00000
    169     -12.9249      1.00000
    170     -12.5425      1.00000
    171     -12.1428      1.00000
    172     -12.0987      1.00000
    173     -12.0641      1.00000
    174     -12.0228      1.00000
    175     -11.7398      1.00000
    176     -11.7146      1.00000
    177     -11.6787      1.00000
    178     -11.4342      1.00000
    179     -11.2992      1.00000
    180     -10.7494      1.00000
    181     -10.7190      1.00000
    182     -10.6843      1.00000
    183     -10.6498      1.00000
    184     -10.3967      1.00000
    185     -10.2420      1.00000
    186     -10.1821      1.00000
    187     -10.1064      1.00000
    188     -10.0924      1.00000
    189     -10.0370      1.00000
    190      -9.9769      1.00000
    191      -9.8847      1.00000
    192      -9.8308      1.00000
    193      -9.7589      1.00000
    194      -9.7146      1.00000
    195      -9.6109      1.00000
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    198      -9.4339      1.00000
    199      -9.3589      1.00000
    200      -9.3131      1.00000
    201      -9.2655      1.00000
    202      -9.2130      1.00000
    203      -9.0892      1.00000
    204      -9.0690      1.00000
    205      -9.0237      1.00000
    206      -8.9689      1.00000
    207      -8.8991      1.00000
    208      -8.8492      1.00000
    209      -8.8192      1.00000
    210      -8.8077      1.00000
    211      -8.7806      1.00000
    212      -8.7764      1.00000
    213      -8.7300      1.00000
    214      -8.6997      1.00000
    215      -8.6442      1.00000
    216      -8.6011      1.00000
    217      -8.5333      1.00000
    218      -8.5089      1.00000
    219      -8.4603      1.00000
    220      -8.4063      1.00000
    221      -8.3810      1.00000
    222      -8.2799      1.00000
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    224      -8.1546      1.00000
    225      -7.9029      1.00000
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    238      -6.8855      1.00000
    239      -6.8463      1.00000
    240      -6.7956      1.00000
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    256      -6.3082      1.00000
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    260      -6.2013      1.00000
    261      -6.1637      1.00000
    262      -6.1580      1.00000
    263      -6.1403      1.00000
    264      -6.0615      1.00000
    265      -6.0241      1.00000
    266      -6.0047      1.00000
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    462       7.7830      0.00000
    463       7.8041      0.00000
    464       7.8189      0.00000
    465       7.8336      0.00000
    466       7.8679      0.00000
    467       7.8898      0.00000
    468       7.9248      0.00000
    469       7.9551      0.00000
    470       7.9657      0.00000
    471       7.9909      0.00000
    472       8.0127      0.00000
    473       8.0546      0.00000
    474       8.0942      0.00000
    475       8.1222      0.00000
    476       8.1549      0.00000
    477       8.1785      0.00000
    478       8.2046      0.00000
    479       8.2258      0.00000
    480       8.2338      0.00000
    481       8.2667      0.00000
    482       8.2759      0.00000
    483       8.3402      0.00000
    484       8.3703      0.00000
    485       8.4162      0.00000
    486       8.4367      0.00000
    487       8.4594      0.00000
    488       8.4875      0.00000
    489       8.5478      0.00000
    490       8.5892      0.00000
    491       8.6246      0.00000
    492       8.6312      0.00000
    493       8.6639      0.00000
    494       8.6919      0.00000
    495       8.7386      0.00000
    496       8.7505      0.00000
    497       8.7591      0.00000
    498       8.7924      0.00000
    499       8.8543      0.00000
    500       8.8607      0.00000
    501       8.9295      0.00000
    502       8.9364      0.00000
    503       8.9674      0.00000
    504       8.9803      0.00000
    505       9.0059      0.00000
    506       9.0582      0.00000
    507       9.0968      0.00000
    508       9.1061      0.00000
    509       9.1528      0.00000
    510       9.1773      0.00000
    511       9.2110      0.00000
    512       9.2446      0.00000
    513       9.2600      0.00000
    514       9.2897      0.00000
    515       9.3194      0.00000
    516       9.3318      0.00000
    517       9.4030      0.00000
    518       9.4169      0.00000
    519       9.4458      0.00000
    520       9.5114      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.916  16.118 -16.339  -0.004   0.014   0.002  -0.004   0.012
 16.118   3.725  -6.565   0.005   0.005   0.005   0.006   0.006
-16.339  -6.565  15.466  -0.006  -0.006  -0.006   0.001  -0.001
 -0.004   0.005  -0.006 -73.501   0.018   0.041 -64.078   0.016
  0.014   0.005  -0.006   0.018 -73.398  -0.011   0.016 -63.991
  0.002   0.005  -0.006   0.041  -0.011 -73.430   0.036  -0.008
 -0.004   0.006   0.001 -64.078   0.016   0.036 -55.917   0.014
  0.012   0.006  -0.001   0.016 -63.991  -0.008   0.014 -55.844
  0.001   0.006  -0.002   0.036  -0.008 -64.017   0.031  -0.006
 -0.025  -0.011   0.040   8.416   0.003   0.013   4.873  -0.002
 -0.023  -0.016   0.042   0.003   8.475  -0.013  -0.002   4.922
 -0.021  -0.012   0.029   0.013  -0.013   8.455   0.006  -0.019
  0.047  -0.004   0.026  -0.003  -0.001  -0.009  -0.001   0.001
  0.022   0.000   0.023   0.003  -0.012  -0.001   0.004  -0.008
  0.042  -0.009   0.019   0.004   0.006   0.000   0.003   0.006
 -0.008   0.008   0.026  -0.001  -0.005   0.004   0.001  -0.002
  0.039  -0.007   0.020   0.009   0.000  -0.003   0.009   0.001
 -0.024   0.008  -0.049   0.009   0.010   0.019   0.008   0.007
 -0.002   0.006  -0.047   0.005   0.018   0.010   0.006   0.017
 -0.038   0.009  -0.006  -0.003   0.001   0.001  -0.004   0.004
  0.034   0.004  -0.069   0.010   0.018   0.014   0.007   0.015
 -0.030   0.008  -0.022  -0.004   0.004   0.006  -0.006   0.003
  0.007  -0.021   0.014  -0.017  -0.015  -0.030  -0.017  -0.016
 -0.011  -0.021   0.012  -0.017  -0.026  -0.015  -0.018  -0.026
  0.033  -0.004   0.006   0.004  -0.016   0.000   0.004  -0.016
 -0.048  -0.030   0.009  -0.015  -0.030  -0.032  -0.016  -0.029
  0.024  -0.009   0.007   0.004  -0.007  -0.013   0.003  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.002
  0.008   0.001  -0.024   0.004   0.001   0.000   0.001   0.000
  0.003  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.014  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.005   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.009   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.014   0.000   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.002   0.004   0.003   0.010  -0.031  -0.000   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.002   0.002   0.028  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.883  16.079 -16.337   0.005   0.033   0.019   0.005   0.030
 16.079   3.747  -6.501   0.001  -0.005  -0.004   0.000  -0.005
-16.337  -6.501  15.853   0.021   0.035   0.033   0.012   0.022
  0.005   0.001   0.021 -73.366   0.004   0.015 -63.971   0.009
  0.033  -0.005   0.035   0.004 -73.322  -0.007   0.009 -63.927
  0.019  -0.004   0.033   0.015  -0.007 -73.347   0.019   0.003
  0.005   0.000   0.012 -63.971   0.009   0.019 -55.830   0.013
  0.030  -0.005   0.022   0.009 -63.927   0.003   0.013 -55.786
  0.018  -0.005   0.018   0.019   0.003 -63.949   0.021   0.009
  0.006  -0.001  -0.026   8.507  -0.060  -0.054   4.964  -0.066
  0.027  -0.000  -0.029  -0.060   8.454  -0.088  -0.066   4.903
  0.026   0.003  -0.046  -0.054  -0.088   8.455  -0.061  -0.097
  0.020   0.029  -0.037   0.004   0.011   0.001   0.001   0.010
  0.008   0.031  -0.039   0.011  -0.002   0.011   0.008  -0.003
  0.022   0.009  -0.017   0.008   0.010   0.004   0.008   0.006
  0.001   0.045  -0.053   0.011   0.011   0.020   0.010   0.007
  0.011   0.014  -0.020   0.017   0.005   0.000   0.017   0.004
  0.030  -0.014  -0.066  -0.007  -0.008   0.000  -0.007  -0.005
  0.041  -0.016  -0.070  -0.012  -0.001  -0.008  -0.010  -0.000
 -0.004  -0.004  -0.014  -0.007  -0.012  -0.001  -0.005  -0.011
  0.070  -0.024  -0.108  -0.008  -0.013  -0.016  -0.005  -0.011
  0.013  -0.007  -0.029  -0.010  -0.002  -0.005  -0.008  -0.002
 -0.078  -0.040   0.020   0.030   0.008   0.017   0.029   0.007
 -0.088  -0.041   0.021   0.031   0.022   0.008   0.029   0.021
 -0.018  -0.013   0.009  -0.003   0.033  -0.012  -0.003   0.032
 -0.134  -0.059   0.031   0.008   0.038   0.035   0.007   0.037
 -0.037  -0.019   0.008  -0.010   0.002   0.029  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.011   0.007
  0.003   0.003   0.006   0.027   0.033   0.030   0.019   0.024
 -0.000   0.001   0.006   0.014   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.003  -0.019  -0.009   0.003
  0.001   0.002   0.005   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.000  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.030  -0.031  -0.052  -0.032  -0.029
 -0.007   0.004  -0.005  -0.041  -0.076  -0.066  -0.049  -0.078
 -0.001   0.004  -0.002  -0.032  -0.047  -0.022  -0.033  -0.052
  0.003  -0.001   0.003   0.017  -0.001   0.025   0.021  -0.003
 -0.003   0.004  -0.003  -0.022  -0.051  -0.044  -0.019  -0.061
 -0.004   0.000  -0.002  -0.010  -0.033  -0.030  -0.003  -0.034
  0.002   0.000   0.001   0.016   0.005  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.228  -0.001   0.115   0.079   0.044  -0.124  -0.085  -0.047   0.004   0.004   0.003  -0.155  -0.156  -0.046  -0.222
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.286   0.270   0.290  -0.320  -0.288  -0.310   0.011   0.007   0.008   0.020   0.027  -0.012   0.047
  0.001   0.079  -0.002   0.270   2.437   0.368  -0.288  -0.481  -0.393   0.007   0.015   0.010   0.031   0.037   0.020   0.043
  0.001   0.044  -0.002   0.290   0.368   2.494  -0.310  -0.393  -0.543   0.008   0.010   0.016   0.072   0.045   0.008   0.083
 -0.000  -0.124   0.001  -0.320  -0.288  -0.310   0.362   0.307   0.331  -0.010  -0.008  -0.009  -0.021  -0.030   0.012  -0.052
 -0.001  -0.085   0.002  -0.288  -0.481  -0.393   0.307   0.532   0.418  -0.008  -0.014  -0.011  -0.034  -0.040  -0.022  -0.047
 -0.001  -0.047   0.002  -0.310  -0.393  -0.543   0.331   0.418   0.600  -0.009  -0.011  -0.016  -0.079  -0.049  -0.009  -0.091
 -0.000   0.004  -0.000   0.011   0.007   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.155   0.000   0.020   0.031   0.072  -0.021  -0.034  -0.079   0.000   0.001   0.002   1.963  -0.033  -0.017  -0.038
 -0.001  -0.156   0.000   0.027   0.037   0.045  -0.030  -0.040  -0.049   0.000   0.001   0.002  -0.033   1.972  -0.012  -0.038
 -0.000  -0.046  -0.000  -0.012   0.020   0.008   0.012  -0.022  -0.009   0.000   0.000   0.001  -0.017  -0.012   1.998  -0.016
 -0.001  -0.222   0.000   0.047   0.043   0.083  -0.052  -0.047  -0.091   0.002   0.001   0.002  -0.038  -0.038  -0.016   1.950
 -0.000  -0.069   0.000   0.024   0.023  -0.001  -0.027  -0.025   0.001   0.002   0.001  -0.000  -0.016  -0.014  -0.010  -0.018
 -0.000   0.011   0.000  -0.021  -0.021  -0.026   0.024   0.022   0.028  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.002  -0.011  -0.002   0.002   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.039  -0.038   0.025   0.042   0.042  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.009
 -0.000   0.002   0.000  -0.006  -0.011  -0.017   0.007   0.011   0.019  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.014   0.007   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.002   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.002   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.002  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.653  -0.001   0.281   0.314   0.328  -0.306  -0.343  -0.358   0.009   0.010   0.010   0.132   0.133   0.070   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.281  -0.001   0.119   0.113   0.120  -0.126  -0.127  -0.134   0.004   0.003   0.003   0.078   0.077  -0.005   0.045
  0.001   0.314  -0.001   0.113   0.142   0.135  -0.127  -0.158  -0.152   0.003   0.004   0.004   0.042   0.074   0.068   0.099
  0.001   0.328  -0.001   0.120   0.135   0.156  -0.134  -0.152  -0.172   0.003   0.004   0.005   0.077   0.042  -0.000   0.100
 -0.000  -0.306   0.001  -0.126  -0.127  -0.134   0.134   0.143   0.150  -0.004  -0.004  -0.004  -0.084  -0.084   0.005  -0.049
 -0.001  -0.343   0.001  -0.127  -0.158  -0.152   0.143   0.175   0.171  -0.004  -0.005  -0.005  -0.045  -0.081  -0.074  -0.108
 -0.001  -0.358   0.001  -0.134  -0.152  -0.172   0.150   0.171   0.189  -0.004  -0.005  -0.005  -0.084  -0.046   0.000  -0.109
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.132  -0.001   0.078   0.042   0.077  -0.084  -0.045  -0.084   0.003   0.001   0.003   0.019   0.024   0.014   0.033
  0.000   0.133  -0.001   0.077   0.074   0.042  -0.084  -0.081  -0.046   0.003   0.003   0.001   0.024   0.020   0.012   0.033
  0.000   0.070  -0.001  -0.005   0.068  -0.000   0.005  -0.074   0.000  -0.000   0.003  -0.000   0.014   0.012   0.000   0.016
  0.001   0.180  -0.001   0.045   0.099   0.100  -0.049  -0.108  -0.109   0.002   0.004   0.004   0.033   0.033   0.016   0.041
  0.000   0.078  -0.001  -0.017   0.026   0.067   0.019  -0.029  -0.073  -0.001   0.001   0.003   0.014   0.015   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.005  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2607: real time      0.2613
    STRESS:  cpu time      2.7025: real time      2.7096
    FORCOR:  cpu time      0.4346: real time      0.4357
    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   965.00012   965.00012   965.00012
  Ewald     154.84694  1923.33212 -3561.21183  1617.09158  -746.37148  1659.68399
  Hartree 23267.83963 24860.27643 19851.04312  1456.07988  -725.16092  1523.34462
  E(xc)   -4580.77921 -4580.90194 -4579.97099     0.36185    -0.13041     0.24847
  Local  -38780.16813-42146.10160-31648.91470 -3071.77803  1478.50074 -3176.33539
  n-local   426.41857   431.01313   417.43027    -3.31597     8.39150     1.04709
  augment  3759.69604  3759.99909  3761.87250     0.46084    -1.31585    -0.97056
  Kinetic 14786.06940 14785.54301 14794.38612     1.72984   -13.88736    -6.53425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.07664    -1.83964    -0.36539     0.62999     0.02622     0.48398
  in kB      -0.72720    -1.24256    -0.24679     0.42552     0.01771     0.32690
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.06
      direct lattice vectors                 reciprocal lattice vectors
    13.725876278  0.055649590  0.013790802     0.072685374  0.041937581 -0.000308493
    -6.819497386 11.819758891  0.046612109    -0.000341796  0.084408567 -0.000424582
     0.019530377  0.073453998 14.587224944    -0.000067625 -0.000309368  0.068554783

  length of vectors
    13.725996017 13.646040361 14.587422956     0.083916741  0.084410327  0.068555515


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.381E+03 0.115E+03 0.146E+03   -.385E+03 -.120E+03 -.150E+03   0.352E+01 0.476E+01 0.381E+01
   -.201E+03 0.161E+03 -.205E+03   0.204E+03 -.155E+03 0.207E+03   -.343E+01 -.613E+01 -.186E+01
   -.335E+03 0.376E+03 -.235E+03   0.340E+03 -.370E+03 0.237E+03   -.422E+01 -.598E+01 -.173E+01
   0.261E+03 -.128E+03 0.980E+02   -.266E+03 0.121E+03 -.100E+03   0.523E+01 0.724E+01 0.230E+01
   0.304E+03 -.289E+03 0.299E+03   -.308E+03 0.282E+03 -.301E+03   0.444E+01 0.634E+01 0.212E+01
   0.240E+03 -.177E+03 0.182E+03   -.241E+03 0.169E+03 -.180E+03   0.124E+01 0.775E+01 -.297E+01
   0.427E+03 -.110E+03 0.303E+03   -.430E+03 0.104E+03 -.302E+03   0.340E+01 0.602E+01 -.965E+00
   -.285E+03 0.923E+02 -.259E+03   0.288E+03 -.868E+02 0.257E+03   -.285E+01 -.551E+01 0.244E+01
   -.564E+03 0.149E+03 -.402E+03   0.570E+03 -.144E+03 0.399E+03   -.612E+01 -.459E+01 0.290E+01
   -.178E+03 -.135E+03 0.115E+03   0.177E+03 0.133E+03 -.114E+03   0.648E+00 0.156E+01 -.749E+00
   0.263E+03 -.483E+02 0.150E+03   -.263E+03 0.476E+02 -.149E+03   -.370E+00 0.762E+00 -.826E+00
   -.505E+02 0.187E+03 0.148E+03   0.467E+02 -.190E+03 -.152E+03   0.380E+01 0.307E+01 0.353E+01
   -.285E+03 0.491E+01 -.107E+03   0.285E+03 -.422E+01 0.105E+03   0.956E-01 -.675E+00 0.135E+01
   0.866E+02 -.165E+03 -.897E+02   -.829E+02 0.170E+03 0.937E+02   -.381E+01 -.509E+01 -.403E+01
   0.164E+03 0.163E+03 -.654E+02   -.164E+03 -.162E+03 0.649E+02   -.238E+00 -.139E+01 0.407E+00
   -.115E+03 0.288E+03 0.148E+03   0.109E+03 -.284E+03 -.149E+03   0.541E+01 -.476E+01 0.147E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.403E+01 0.316E+01 -.821E+01
   -.428E+03 -.148E+03 0.411E+03   0.432E+03 0.146E+03 -.405E+03   -.358E+01 0.155E+01 -.622E+01
   0.801E+02 0.431E+03 0.294E+03   -.831E+02 -.423E+03 -.298E+03   0.296E+01 -.771E+01 0.328E+01
   -.173E+02 -.316E+03 -.250E+03   0.190E+02 0.308E+03 0.251E+03   -.162E+01 0.825E+01 -.119E+01
   0.220E+03 0.147E+03 -.287E+03   -.222E+03 -.147E+03 0.280E+03   0.285E+01 -.831E+00 0.747E+01
   -.513E+02 -.520E+03 -.306E+03   0.559E+02 0.521E+03 0.308E+03   -.472E+01 -.124E+01 -.189E+01
   0.387E+03 0.177E+03 -.296E+03   -.391E+03 -.174E+03 0.288E+03   0.321E+01 -.293E+01 0.836E+01
   -.357E+02 -.987E+02 -.561E+02   0.361E+02 0.992E+02 0.565E+02   -.450E+00 -.475E+00 -.442E+00
   -.147E+02 -.123E+03 -.127E+03   0.150E+02 0.121E+03 0.132E+03   -.384E+00 0.145E+01 -.470E+01
   0.135E+03 0.361E+02 -.109E+03   -.139E+03 -.365E+02 0.107E+03   0.353E+01 0.551E+00 0.248E+01
   0.185E+03 0.840E+02 -.957E+02   -.187E+03 -.820E+02 0.922E+02   0.260E+01 -.189E+01 0.381E+01
   0.115E+03 -.193E+02 -.400E+02   -.113E+03 0.212E+02 0.374E+02   -.182E+01 -.192E+01 0.275E+01
   0.403E+02 -.210E+03 -.132E+03   -.398E+02 0.209E+03 0.136E+03   -.628E+00 0.636E+00 -.438E+01
   -.830E+02 0.764E+02 -.561E+02   0.830E+02 -.759E+02 0.563E+02   0.302E-01 -.413E+00 -.287E+00
   0.253E+02 0.135E+03 0.868E+02   -.259E+02 -.135E+03 -.911E+02   0.672E+00 -.671E+00 0.447E+01
   -.138E+03 -.256E+01 0.502E+02   0.141E+03 0.103E+01 -.465E+02   -.241E+01 0.159E+01 -.402E+01
   -.547E+01 0.196E+03 0.161E+03   0.507E+01 -.195E+03 -.166E+03   0.479E+00 -.112E+01 0.498E+01
   0.169E+02 0.971E+02 0.837E+02   -.170E+02 -.976E+02 -.839E+02   0.250E+00 0.511E+00 0.115E+00
   -.179E+03 -.106E+03 0.166E+03   0.182E+03 0.107E+03 -.164E+03   -.348E+01 -.103E+01 -.214E+01
   0.899E+02 -.637E+02 0.812E+02   -.894E+02 0.634E+02 -.810E+02   -.508E+00 0.316E+00 -.225E+00
   -.106E+03 0.438E+01 0.615E+02   0.104E+03 -.645E+01 -.586E+02   0.194E+01 0.219E+01 -.300E+01
   -.178E+03 0.253E+02 -.203E+03   0.179E+03 -.491E+02 0.220E+03   -.143E+01 0.239E+02 -.165E+02
   -.138E+03 0.668E+01 -.297E+03   0.139E+03 -.352E+02 0.312E+03   -.967E+00 0.287E+02 -.159E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.149E+03 0.358E+03   -.791E+01 -.124E+02 -.256E+02
   -.288E+03 -.405E+02 0.207E+03   0.311E+03 0.434E+02 -.213E+03   -.231E+02 -.285E+01 0.590E+01
   0.163E+03 -.134E+02 0.237E+03   -.166E+03 0.409E+02 -.251E+03   0.377E+01 -.276E+02 0.134E+02
   0.177E+03 -.958E+01 -.351E+03   -.167E+03 0.194E+02 0.374E+03   -.104E+02 -.989E+01 -.237E+02
   -.803E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.275E+02 0.989E+01 0.891E+00
   0.497E+02 -.220E+03 -.250E+03   -.291E+02 0.235E+03 0.273E+03   -.205E+02 -.151E+02 -.225E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.239E+01 -.245E+02 0.162E+02
   0.507E+02 0.710E+02 0.398E+03   -.483E+02 -.446E+02 -.416E+03   -.238E+01 -.266E+02 0.178E+02
   -.269E+02 -.589E+02 -.344E+03   0.295E+02 0.321E+02 0.360E+03   -.268E+01 0.269E+02 -.160E+02
   -.966E+02 0.733E+02 0.323E+03   0.113E+03 -.726E+02 -.331E+03   -.167E+02 -.743E+00 0.780E+01
   0.210E+03 -.124E+02 -.172E+03   -.230E+03 0.977E+01 0.172E+03   0.197E+02 0.262E+01 -.577E+00
   -.153E+03 0.168E+03 0.242E+03   0.143E+03 -.183E+03 -.263E+03   0.102E+02 0.142E+02 0.213E+02
   0.177E+02 -.130E+03 -.408E+03   -.340E+02 0.131E+03 0.414E+03   0.165E+02 -.872E+00 -.682E+01
   -.489E+02 0.197E+03 0.267E+03   0.279E+02 -.212E+03 -.289E+03   0.209E+02 0.154E+02 0.219E+02
   0.724E+02 0.131E+03 -.122E+03   -.961E+02 -.119E+03 0.126E+03   0.238E+02 -.122E+02 -.411E+01
   -.162E+03 0.476E+02 0.421E+03   0.154E+03 -.587E+02 -.447E+03   0.821E+01 0.110E+02 0.258E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.614E+01 -.322E+02 -.633E+01
   -.169E+03 -.307E+03 0.378E+02   0.161E+03 0.340E+03 -.320E+02   0.773E+01 -.330E+02 -.584E+01
   0.391E+03 -.626E+02 -.242E+02   -.418E+03 0.487E+02 0.385E+02   0.275E+02 0.138E+02 -.142E+02
   -.210E+03 0.218E+03 -.231E+03   0.218E+03 -.223E+03 0.246E+03   -.776E+01 0.507E+01 -.150E+02
   -.989E+02 -.362E+03 0.105E+03   0.855E+02 0.394E+03 -.105E+03   0.135E+02 -.320E+02 0.232E+00
   0.425E+03 -.166E+03 -.104E+02   -.454E+03 0.165E+03 0.238E+02   0.291E+02 0.984E+00 -.134E+02
   -.187E+03 0.224E+03 -.158E+03   0.196E+03 -.233E+03 0.169E+03   -.884E+01 0.949E+01 -.113E+02
   0.420E+03 -.230E+03 0.650E+02   -.451E+03 0.228E+03 -.535E+02   0.315E+02 0.227E+01 -.115E+02
   -.682E+02 0.341E+03 0.494E+02   0.920E+02 -.351E+03 -.340E+02   -.238E+02 0.973E+01 -.155E+02
   0.159E+03 -.291E+03 0.102E+03   -.168E+03 0.299E+03 -.113E+03   0.947E+01 -.792E+01 0.104E+02
   -.387E+03 0.196E+03 -.521E+02   0.417E+03 -.193E+03 0.419E+02   -.306E+02 -.285E+01 0.103E+02
   0.277E+03 -.294E+03 0.159E+03   -.290E+03 0.308E+03 -.169E+03   0.128E+02 -.146E+02 0.955E+01
   0.563E+02 -.271E+03 -.332E+02   -.769E+02 0.276E+03 0.179E+02   0.206E+02 -.463E+01 0.152E+02
   -.429E+03 0.385E+02 0.749E+02   0.458E+03 -.259E+02 -.911E+02   -.286E+02 -.126E+02 0.162E+02
   -.416E+03 0.248E+03 -.306E+02   0.444E+03 -.248E+03 0.151E+02   -.287E+02 -.565E+00 0.156E+02
   0.173E+03 0.321E+03 -.130E+03   -.160E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.142E+01
   0.180E+03 0.290E+03 -.962E+02   -.173E+03 -.321E+03 0.905E+02   -.736E+01 0.313E+02 0.566E+01
   0.164E+03 0.365E+03 -.224E+02   -.158E+03 -.400E+03 0.176E+02   -.649E+01 0.349E+02 0.494E+01
   0.569E+02 -.111E+03 -.310E+03   -.349E+02 0.115E+03 0.334E+03   -.220E+02 -.377E+01 -.242E+02
   0.452E+02 -.228E+03 -.353E+03   -.216E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.206E+02
   0.852E+02 0.105E+03 -.324E+03   -.964E+02 -.839E+02 0.341E+03   0.112E+02 -.211E+02 -.176E+02
   -.513E+02 0.268E+03 0.321E+03   0.279E+02 -.283E+03 -.344E+03   0.233E+02 0.146E+02 0.235E+02
   -.101E+03 -.100E+03 0.242E+03   0.114E+03 0.778E+02 -.255E+03   -.135E+02 0.226E+02 0.129E+02
   0.191E+03 0.150E+03 -.340E+03   -.203E+03 -.127E+03 0.356E+03   0.127E+02 -.228E+02 -.170E+02
   -.610E+02 0.134E+03 0.334E+03   0.395E+02 -.140E+03 -.359E+03   0.216E+02 0.619E+01 0.248E+02
   0.124E+03 0.119E+03 -.190E+03   -.143E+03 -.103E+03 0.200E+03   0.191E+02 -.157E+02 -.104E+02
   -.127E+03 -.121E+03 0.220E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.149E+02 0.125E+02
   -.179E+03 -.163E+03 0.420E+03   0.190E+03 0.141E+03 -.436E+03   -.111E+02 0.217E+02 0.158E+02
   0.658E+02 -.363E+03 -.402E+03   -.427E+02 0.378E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.372E+02 0.301E+03 0.396E+03   0.134E+02 -.311E+03 -.416E+03   0.240E+02 0.109E+02 0.203E+02
   0.243E+03 -.998E+02 0.381E+03   -.256E+03 0.987E+02 -.403E+03   0.131E+02 0.126E+01 0.222E+02
   -.197E+03 0.723E+02 -.388E+03   0.207E+03 -.703E+02 0.408E+03   -.103E+02 -.196E+01 -.199E+02
   0.254E+03 -.103E+03 0.442E+03   -.263E+03 0.100E+03 -.462E+03   0.947E+01 0.249E+01 0.202E+02
   0.178E+03 -.176E+02 0.300E+03   -.174E+03 0.378E+02 -.323E+03   -.380E+01 -.202E+02 0.227E+02
   -.168E+03 0.676E+01 -.280E+03   0.162E+03 -.258E+02 0.301E+03   0.598E+01 0.191E+02 -.218E+02
   -.327E+03 0.171E+03 -.501E+03   0.339E+03 -.170E+03 0.525E+03   -.117E+02 -.624E+00 -.236E+02
   0.111E+03 -.232E+03 -.670E+02   -.114E+03 0.244E+03 0.467E+02   0.336E+01 -.121E+02 0.203E+02
   0.137E+03 -.279E+03 -.228E+03   -.143E+03 0.295E+03 0.221E+03   0.587E+01 -.156E+02 0.725E+01
   0.126E+03 0.290E+03 -.826E+02   -.127E+03 -.307E+03 0.571E+02   0.454E+00 0.176E+02 0.256E+02
   -.484E+03 0.516E+02 0.522E+02   0.507E+03 -.578E+02 -.595E+02   -.231E+02 0.626E+01 0.736E+01
   0.230E+03 0.390E+03 -.527E+01   -.236E+03 -.412E+03 -.195E+02   0.589E+01 0.228E+02 0.248E+02
   0.106E+03 0.274E+03 0.296E+00   -.106E+03 -.297E+03 -.232E+02   -.295E+00 0.235E+02 0.229E+02
   -.353E+03 0.675E+02 -.681E+02   0.376E+03 -.744E+02 0.493E+02   -.232E+02 0.699E+01 0.188E+02
   -.605E+03 0.718E+02 0.106E+03   0.626E+03 -.768E+02 -.114E+03   -.209E+02 0.497E+01 0.783E+01
   0.166E+03 -.387E+03 -.172E+03   -.166E+03 0.401E+03 0.163E+03   0.396E+00 -.146E+02 0.878E+01
   0.432E+03 -.601E+02 -.124E+03   -.451E+03 0.645E+02 0.131E+03   0.190E+02 -.443E+01 -.739E+01
   -.853E+02 0.303E+03 0.169E+03   0.854E+02 -.319E+03 -.161E+03   -.136E+00 0.163E+02 -.811E+01
   0.532E+03 -.347E+02 -.762E+02   -.552E+03 0.388E+02 0.835E+02   0.200E+02 -.413E+01 -.740E+01
   0.365E+03 -.573E+02 0.106E+03   -.390E+03 0.648E+02 -.875E+02   0.251E+02 -.748E+01 -.183E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.824E+02   -.290E+01 0.119E+02 -.208E+02
   -.188E+03 0.411E+03 0.224E+03   0.195E+03 -.428E+03 -.217E+03   -.746E+01 0.169E+02 -.759E+01
   -.178E+03 -.328E+03 -.213E+02   0.182E+03 0.354E+03 0.449E+02   -.491E+01 -.260E+02 -.236E+02
   -.971E+02 -.266E+03 0.403E+02   0.976E+02 0.288E+03 -.167E+02   -.500E+00 -.219E+02 -.236E+02
   -.197E+03 -.431E+03 0.873E+02   0.198E+03 0.450E+03 -.632E+02   -.996E+00 -.196E+02 -.241E+02
 -----------------------------------------------------------------------------------------------
   0.593E+01 -.400E+01 -.236E+01   -.324E-11 -.250E-11 -.718E-12   -.611E+01 0.454E+01 0.210E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26947      4.08572      5.16905         0.121337      0.022511     -0.118216
      1.53915      5.24238     11.30069        -0.039796     -0.064241     -0.006599
      8.42513      1.28042      6.39341         0.070050      0.123413      0.267864
     -1.51808     10.67934      8.22120        -0.024828     -0.017153     -0.061120
      5.40078      6.69635      3.30126        -0.004280     -0.003169     -0.040114
     -2.99291      8.00693      8.13224        -0.006598     -0.030431     -0.012398
      3.74904      4.08810      3.31244         0.050529     -0.002577      0.034354
      3.16136      7.87085     11.24213        -0.037454     -0.019937     -0.070714
      9.89905      3.93965      6.48275        -0.108211     -0.100914     -0.158882
     -3.67058     11.86567     13.10050        -0.014997      0.014974      0.023252
     -1.52429      2.75371     13.01103        -0.010094     -0.010682      0.004857
      5.36912      9.17922     13.13456         0.024575      0.025466      0.015870
      8.45641      9.19324      1.62957         0.000298      0.012882     -0.005796
      1.57092      2.77436      1.52203        -0.049026     -0.048446      0.000834
     10.59188      0.07268      1.53599         0.107085     -0.029468     -0.060416
     -1.51369      5.31797      8.17778        -0.050082     -0.074057     -0.021553
      3.12460      7.85745      8.19374        -0.034369      0.000791      0.002138
      9.99377      3.89392      3.37505        -0.010838      0.040986      0.022986
      5.31964      1.33017      3.36812        -0.036365      0.035084     -0.039080
      1.63754     10.62790     11.21761         0.015857      0.011007      0.066745
     -3.04753      8.03945     11.26991        -0.007725     -0.016333      0.061798
      8.40718      6.69629      6.40611        -0.037749      0.016806      0.014460
      3.81047      4.09291      6.42766        -0.031982     -0.032109      0.001482
     -1.50414      2.68399      1.62639        -0.066047      0.020148      0.003900
     -1.44120     10.73324     11.35589        -0.065476     -0.019270      0.054974
     -1.48276      5.29709     11.36728         0.074027      0.081419      0.015138
      5.37063      1.32374      6.49455         0.094197      0.149874      0.085248
      5.41038      9.15887      1.67030        -0.095775      0.012837      0.021342
      5.37240      6.80728      6.44203        -0.084024      0.023762     -0.006569
     -3.65993     11.79461      1.60802        -0.020009      0.029404     -0.057520
      1.52111      5.15534      8.16539         0.032124     -0.010938      0.045337
      1.54652     10.65286      8.14560         0.129327     -0.025504     -0.116860
      8.40903      1.18136      3.27460         0.062334     -0.042940      0.036511
      8.42935      9.25565     13.01419         0.054644     -0.010866     -0.031656
      8.42744      6.65860      3.23423        -0.041368     -0.077369     -0.014285
     10.64463      0.13554     13.05754         0.006670     -0.005720      0.031323
      1.53007      2.77134     12.95831         0.087131      0.026394     -0.022370
     11.69943      1.33293      1.96515        -0.025292     -0.003806      0.013309
     -1.90287      9.32885     11.67761         0.020593      0.047841     -0.014737
      0.01321      5.48793     11.83025        -0.013660     -0.013883     -0.014742
     -1.74345      7.00564      8.00095         0.022686      0.031687      0.033105
      1.94368      6.58987      7.88054        -0.000023      0.009834     -0.008989
      6.87385      1.46298      6.89446        -0.096780     -0.067312     -0.025719
      4.90833     10.87953     13.11314         0.014873     -0.031695      0.012935
      6.81397      9.48424      2.16127         0.102000      0.011020      0.010880
     -4.80212     10.61852     12.67710         0.001648     -0.000735     -0.006283
      8.94152      2.55093      2.91251        -0.061884     -0.064901      0.043089
      4.93914      5.39115      6.79190        -0.032735      0.071153      0.016381
      4.84178      2.92777      3.13143        -0.014224     -0.049923     -0.030102
      1.97886      8.96787     11.22742         0.011296      0.008437      0.002788
      0.04803     10.42762      7.78310        -0.131223     -0.002123      0.014327
      8.58845      4.94302      6.45771         0.141373      0.043733      0.040709
      0.12088      2.44085     12.48727        -0.097055     -0.009759      0.001675
      2.14681      1.11538      1.62632         0.011218      0.025949      0.011627
      6.93300      6.48867      2.76605        -0.012872     -0.025879      0.022563
     11.37670      3.80161      2.32413        -0.019923     -0.022034      0.013643
     -2.30401     11.78588     12.02213         0.036199     -0.035420     -0.022843
     -2.08209      4.17825     12.19866        -0.021114     -0.073436      0.060618
     10.99582      4.38085      7.52363         0.191923      0.139692      0.149731
      4.37844      7.82560      6.97301         0.037384     -0.031906     -0.024281
      4.81331      0.24881      7.46109        -0.010178     -0.130955      0.059536
      4.29494      8.18370     12.30790         0.014544      0.018938      0.020920
      4.82283      8.05361      2.59583         0.018881     -0.071542      0.033358
      4.35130      0.20580      2.46981         0.063086      0.023211      0.048904
     -4.18875      7.63126      7.15181         0.060411     -0.011688      0.022765
      2.09916      3.89739     12.04098        -0.019844      0.019849     -0.001065
      2.51747      3.90894      2.32526        -0.063492      0.010801     -0.023852
      2.68484     11.60888     12.16666        -0.050466     -0.047572     -0.043090
      9.04931      7.74577      2.37852         0.010295      0.042808     -0.032691
      2.09557     11.69638      7.14230        -0.031622     -0.039681      0.027482
      2.51369      4.15661      7.60159        -0.013892      0.010001     -0.020235
     -4.41542      8.16007     12.32957        -0.002548      0.018259      0.008022
      9.23670      0.08554      2.62411        -0.141128      0.115476      0.121873
     -0.06995      2.78036      2.10482         0.084860     -0.001073      0.007143
      0.00078     10.94991     11.74314         0.037839     -0.000367     -0.004275
     -2.19508      6.58280     11.69593        -0.005510     -0.001990     -0.018407
      0.12583      4.88503      7.65658        -0.071530     -0.000140     -0.007816
      2.28215      9.37225      7.90175        -0.052681      0.065797      0.029897
      4.65390      2.59756      6.82111        -0.008751     -0.080312     -0.024254
      7.00062      9.10707     12.52195        -0.061539     -0.000153      0.009779
      4.50438     10.35101      1.84235        -0.000029      0.021296     -0.019323
      2.44777      1.59200     12.74474        -0.008026     -0.020227      0.018763
      9.13553      5.35602      2.95802        -0.031723     -0.007432      0.036869
      6.76921      7.07637      6.94868         0.065945      0.017397     -0.004353
      6.96446      1.00312      2.88621         0.064556      0.025078      0.033393
     -2.42844      9.51223      7.70072         0.056981      0.082949      0.029179
      2.46772      6.44445     11.69387         0.034037      0.047470      0.011186
      4.48051      5.49930      2.88167         0.043325      0.049391     -0.014240
     11.24280      1.44867     12.56855         0.031817      0.053391      0.002048
     -4.32761     10.50461      2.07069        -0.034430     -0.045536      0.021428
      9.31861      2.45582      6.94882        -0.017372     -0.071530     -0.055619
     -1.58144      2.92406      0.12101        -0.005651     -0.009086     -0.027009
     -1.57129     10.97888      9.81010         0.014506     -0.005878     -0.047511
     -1.48050      4.93383      9.90859        -0.014871     -0.018583     -0.056292
      3.75627      7.69264      9.75768        -0.017292      0.007980      0.066740
      5.23802      0.82927      5.08036        -0.001984     -0.025897     -0.086480
      5.41575      8.63552      0.25097         0.017924     -0.013095     -0.072809
     -3.16377     11.63468      0.16100        -0.012515     -0.003135      0.014838
     10.47402      3.78541      4.99977        -0.011550     -0.012919     -0.071268
      5.38859      7.00777      4.89197        -0.003742     -0.015529     -0.040294
     -3.50175      8.14435      9.64645         0.004428      0.002975     -0.024414
      1.52215      4.91225      9.71469        -0.006234      0.014066     -0.000001
      3.25837      4.20333      4.83784        -0.001790      0.004358     -0.038592
     10.08188      0.31091     14.47515        -0.001126      0.009431      0.027684
      8.49695      9.02607     14.51846        -0.011281      0.014535      0.070999
      8.54099      0.93849      4.82514        -0.002682     -0.003821     -0.389654
      1.66743     11.21640      9.53843        -0.022639      0.003223      0.057046
      1.54118      3.26142     14.38736        -0.011258     -0.002804      0.050065
      8.42157      7.08138      4.68180         0.008443      0.000094      0.027680
 -----------------------------------------------------------------------------------
    total drift:                               -0.181603      0.539223     -0.268071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.22773823 eV

  energy  without entropy=    -1009.22773823  energy(sigma->0) =    -1009.22773823
 
 d Force = 0.3421115E-02[-0.104E-01, 0.172E-01]  d Energy = 0.6032230E-02-0.261E-02
 d Force =-0.7850349E+00[-0.697E+00,-0.873E+00]  d Ewald  =-0.9996496E+00 0.215E+00


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


    POTLOK:  cpu time      2.3847: real time      2.3937


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


 stress matrix after NEB project (eV)
     -1.07664      0.63187      0.48398
      0.62999     -1.83964      0.02373
      0.48553      0.02622     -0.36539
  FORCES: max atom, RMS     0.389682    0.095153
  FORCE total and by dimension    0.993422    0.389654
  Stress total and by dimension    2.438095    1.839636
 Conjugate gradient step on ions:
 trial-energy change:   -0.006032  1 .order   -0.003251   -0.017955    0.011452
  (g-gl).g = 0.165E-01      g.g   = 0.202E-01  gl.gl    = 0.603E-01
 g(Force)  = 0.194E-01   g(Stress)= 0.866E-03 ortho     = 0.378E-02
 gamma     =   0.27266
 trial     =   0.84451
 opt step  =   0.61139  (harmonic =   0.51563) maximal distance =0.01692646
 next E    = -1009.229260   (d E  =  -0.00755)


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


    WAVPRE:  cpu time      0.0171: real time      0.0173
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45425.24 KBytes
  max/ min on nodes  :       1574.48        982.38

    ORTHCH:  cpu time      0.1691: real time      0.1695
    POTLOK:  cpu time      2.2875: real time      2.2933
    EDDIAG:  cpu time      0.4986: real time      0.4998
     LOOP+:  cpu time    203.6280: real time    204.1786


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.7976: real time      2.8050
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8050: real time      2.8124

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) : 0.5898813E-02  (-0.1797134E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3002075 magnetization       0.0738437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67984.66985387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63097477
  PAW double counting   =     84567.08084877   -92000.60202444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.22043775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22183041 eV

  energy without entropy =    -1009.22183041  energy(sigma->0) =    -1009.22183041


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




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


    TRIAL :  cpu time      2.9283: real time      2.9360
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9292: real time      2.9372

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.4772694E-02  (-0.4772694E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3002075 magnetization       0.0738437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67984.66985387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63097477
  PAW double counting   =     84567.08084877   -92000.60202444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.22521044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22660310 eV

  energy without entropy =    -1009.22660310  energy(sigma->0) =    -1009.22660310


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




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


    TRIAL :  cpu time      3.1526: real time      3.1607
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1537: real time      3.1620

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.2708723E-03  (-0.2708720E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3002075 magnetization       0.0738437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67984.66985387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63097477
  PAW double counting   =     84567.08084877   -92000.60202444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.22548132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22687398 eV

  energy without entropy =    -1009.22687398  energy(sigma->0) =    -1009.22687398


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




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


    TRIAL :  cpu time      2.2893: real time      2.2954
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2905: real time      2.2968

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.2056599E-04  (-0.2056625E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.3002075 magnetization       0.0738437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67984.66985387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63097477
  PAW double counting   =     84567.08084877   -92000.60202444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.22550188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22689454 eV

  energy without entropy =    -1009.22689454  energy(sigma->0) =    -1009.22689454


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




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


    TRIAL :  cpu time      1.9989: real time      2.0041
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      2.1590: real time      2.1650

 eigenvalue-minimisations  :  1850
 total energy-change (2. order) :-0.2768866E-05  (-0.2768597E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3342343 magnetization       0.0741659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67984.66985387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63097477
  PAW double counting   =     84567.08084877   -92000.60202444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.22550465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22689731 eV

  energy without entropy =    -1009.22689731  energy(sigma->0) =    -1009.22689731


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.7609: real time      1.7655
    TRIAL :  cpu time      1.8093: real time      1.8143
    CORREC:  cpu time      3.1098: real time      3.1183
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.2800: real time      7.2994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7215780E-04  (-0.9220148E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3356526 magnetization       0.0742057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67975.61485099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11180167
  PAW double counting   =     84581.39504208   -92016.35395290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.32352712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22682515 eV

  energy without entropy =    -1009.22682515  energy(sigma->0) =    -1009.22682515


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4556
    SETDIJ:  cpu time      1.7996: real time      1.8040
    TRIAL :  cpu time      1.8871: real time      1.8922
    CORREC:  cpu time     12.7162: real time     12.7501
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time     17.0040: real time     17.0494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8952092E-04  (-0.4011916E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3141029 magnetization       0.0742258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67976.20920566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13991754
  PAW double counting   =     84581.53185926   -92016.64949155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.59865638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22691467 eV

  energy without entropy =    -1009.22691467  energy(sigma->0) =    -1009.22691467


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4552
    SETDIJ:  cpu time      1.7849: real time      1.7893
    TRIAL :  cpu time      1.7999: real time      1.8048
    CORREC:  cpu time      3.1847: real time      3.1931
    CHARGE:  cpu time      0.1758: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6310662E-03  (-0.7592528E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3281407 magnetization       0.0741843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67982.65952342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57377193
  PAW double counting   =     84568.88943586   -92002.14092898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.44770112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22628361 eV

  energy without entropy =    -1009.22628361  energy(sigma->0) =    -1009.22628361


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5201: real time      0.5226
    SETDIJ:  cpu time      1.7855: real time      1.7897
    TRIAL :  cpu time      1.8956: real time      1.9003
    CORREC:  cpu time      3.1168: real time      3.1244
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4705: real time      7.4901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7902760E-03  (-0.3774535E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3392407 magnetization       0.0740734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67982.63715341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55935965
  PAW double counting   =     84570.05233512   -92004.07058825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.68968911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22707388 eV

  energy without entropy =    -1009.22707388  energy(sigma->0) =    -1009.22707388


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.7894: real time      1.7937
    TRIAL :  cpu time      1.8309: real time      1.8355
    CORREC:  cpu time      3.1167: real time      3.1243
    CHARGE:  cpu time      0.1723: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.3731: real time      7.3912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4002389E-03  (-0.1601680E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3456744 magnetization       0.0741031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67981.42666949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49130736
  PAW double counting   =     84570.60490383   -92005.01997430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.43570364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22747412 eV

  energy without entropy =    -1009.22747412  energy(sigma->0) =    -1009.22747412


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4777
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      1.8279: real time      1.8324
    CORREC:  cpu time      3.1351: real time      3.1428
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.4336: real time      7.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317499E-03  (-0.5180490E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3442459 magnetization       0.0741194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67980.84187730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44804414
  PAW double counting   =     84572.04658035   -92006.85506835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.58394684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22760587 eV

  energy without entropy =    -1009.22760587  energy(sigma->0) =    -1009.22760587


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8375: real time      1.8419
    TRIAL :  cpu time      1.8105: real time      1.8149
    CORREC:  cpu time      3.1024: real time      3.1100
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.3576: real time      7.3758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563011E-04  (-0.2073054E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3408368 magnetization       0.0741307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67980.44816553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42281173
  PAW double counting   =     84572.75254492   -92007.54240358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.97107116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22762150 eV

  energy without entropy =    -1009.22762150  energy(sigma->0) =    -1009.22762150


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5143: real time      0.5155
    SETDIJ:  cpu time      1.7702: real time      1.7743
    TRIAL :  cpu time      1.8614: real time      1.8660
    CORREC:  cpu time      3.1104: real time      3.1180
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.4029: real time      7.4210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1492009E-04  (-0.1046637E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3391471 magnetization       0.0741324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67980.19444743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40672519
  PAW double counting   =     84573.28979906   -92007.97460998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.31373554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22760658 eV

  energy without entropy =    -1009.22760658  energy(sigma->0) =    -1009.22760658


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.7892: real time      1.7934
    TRIAL :  cpu time      1.8775: real time      1.8822
    CORREC:  cpu time      3.1811: real time      3.1889
    EDDIAG:  cpu time      0.5057: real time      0.5069
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.0070: real time      8.0268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5044334E-05  (-0.6671897E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375164 magnetization       0.0741338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.23328578
  Ewald energy   TEWEN  =     -1482.95146527
  -Hartree energ DENC   =    -67980.15891239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40333264
  PAW double counting   =     84573.55817582   -92008.20723059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.38162914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22760154 eV

  energy without entropy =    -1009.22760154  energy(sigma->0) =    -1009.22760154


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


  average scaling for gradient   0.5655


 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 -86.8475       2 -53.8128       3 -54.2336       4 -54.2142       5 -53.7955
       6 -51.8391       7 -51.7874       8 -51.9442       9 -52.2490      10-105.9567
      11-105.8382      12-105.3864      13-105.8060      14-105.2997      15-105.9084
      16-104.9760      17-105.6474      18-105.4591      19-105.5174      20-105.6344
      21-105.3568      22-105.2783      23-105.5990      24 -84.8145      25 -85.4802
      26 -85.2092      27 -86.0006      28 -85.3452      29 -85.3011      30 -84.9084
      31 -85.2540      32 -86.0105      33 -85.4449      34 -84.8388      35 -85.2847
      36 -84.9772      37 -85.3570      38-125.2262      39-125.4836      40-126.1978
      41-123.5920      42-125.3961      43-126.7902      44-125.2035      45-125.5085
      46-125.2425      47-125.4802      48-125.4397      49-123.7866      50-123.9491
      51-126.8050      52-124.7146      53-125.5061      54-125.1537      55-126.2388
      56-124.9697      57-125.5312      58-125.3588      59-123.8780      60-125.3540
      61-126.6574      62-123.8225      63-126.1668      64-125.1144      65-123.7530
      66-126.1916      67-123.5931      68-125.3032      69-125.3646      70-126.6267
      71-125.3159      72-125.0163      73-125.4498      74-124.9672      75-125.4887
      76-125.3292      77-125.1300      78-125.8962      79-125.8637      80-125.0058
      81-125.5730      82-125.5815      83-125.4287      84-125.2196      85-125.4433
      86-125.1443      87-125.0158      88-124.9351      89-125.2200      90-125.1768
      91-125.3264      92-125.2464      93-126.5966      94-125.1987      95-123.8123
      96-125.8802      97-125.3767      98-125.2457      99-123.9364     100-126.3125
     101-123.7290     102-126.2712     103-123.8035     104-125.2734     105-125.2371
     106-126.5779     107-125.8841     108-125.3620     109-125.3105
 
 
 
 E-fermi :   1.2204     XC(G=0):  -6.4525     alpha+bet : -5.9300

 Fermi energy:         1.2203562643

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1873      1.00000
      2    -140.1608      1.00000
      3    -139.7584      1.00000
      4    -139.7456      1.00000
      5    -138.1834      1.00000
      6    -137.8791      1.00000
      7    -137.7739      1.00000
      8    -137.7230      1.00000
      9    -114.2517      1.00000
     10    -106.7808      1.00000
     11    -106.7327      1.00000
     12    -106.6615      1.00000
     13    -106.6299      1.00000
     14    -106.4726      1.00000
     15    -106.4583      1.00000
     16    -106.4237      1.00000
     17    -106.3429      1.00000
     18    -106.2829      1.00000
     19    -106.2103      1.00000
     20    -106.1797      1.00000
     21    -106.1227      1.00000
     22    -106.0998      1.00000
     23    -105.7990      1.00000
     24     -94.4339      1.00000
     25     -94.4174      1.00000
     26     -94.4139      1.00000
     27     -94.3931      1.00000
     28     -94.3621      1.00000
     29     -94.3332      1.00000
     30     -94.0025      1.00000
     31     -93.9900      1.00000
     32     -93.9879      1.00000
     33     -93.9745      1.00000
     34     -93.9382      1.00000
     35     -93.9237      1.00000
     36     -92.4324      1.00000
     37     -92.3976      1.00000
     38     -92.3679      1.00000
     39     -92.1258      1.00000
     40     -92.0854      1.00000
     41     -92.0736      1.00000
     42     -92.0281      1.00000
     43     -91.9693      1.00000
     44     -91.9688      1.00000
     45     -91.9685      1.00000
     46     -91.9273      1.00000
     47     -91.9151      1.00000
     48     -70.2149      1.00000
     49     -70.1820      1.00000
     50     -70.0602      1.00000
     51     -66.5199      1.00000
     52     -66.5088      1.00000
     53     -66.5004      1.00000
     54     -66.4747      1.00000
     55     -66.4593      1.00000
     56     -66.4506      1.00000
     57     -66.4025      1.00000
     58     -66.3948      1.00000
     59     -66.3738      1.00000
     60     -66.3698      1.00000
     61     -66.3632      1.00000
     62     -66.3423      1.00000
     63     -66.2258      1.00000
     64     -66.2143      1.00000
     65     -66.2109      1.00000
     66     -66.1886      1.00000
     67     -66.1747      1.00000
     68     -66.1649      1.00000
     69     -66.1649      1.00000
     70     -66.1568      1.00000
     71     -66.1160      1.00000
     72     -66.1017      1.00000
     73     -66.0725      1.00000
     74     -66.0383      1.00000
     75     -66.0357      1.00000
     76     -66.0173      1.00000
     77     -65.9826      1.00000
     78     -65.9659      1.00000
     79     -65.9474      1.00000
     80     -65.9346      1.00000
     81     -65.9133      1.00000
     82     -65.9033      1.00000
     83     -65.8830      1.00000
     84     -65.8773      1.00000
     85     -65.8588      1.00000
     86     -65.8582      1.00000
     87     -65.8364      1.00000
     88     -65.8139      1.00000
     89     -65.7922      1.00000
     90     -65.5649      1.00000
     91     -65.5223      1.00000
     92     -65.4946      1.00000
     93     -25.5964      1.00000
     94     -25.2607      1.00000
     95     -24.9146      1.00000
     96     -24.8883      1.00000
     97     -24.8672      1.00000
     98     -24.8040      1.00000
     99     -24.6478      1.00000
    100     -24.6055      1.00000
    101     -24.5619      1.00000
    102     -24.4937      1.00000
    103     -24.2566      1.00000
    104     -24.1900      1.00000
    105     -24.1241      1.00000
    106     -24.1012      1.00000
    107     -23.8399      1.00000
    108     -23.2848      1.00000
    109     -23.2048      1.00000
    110     -23.1054      1.00000
    111     -23.0816      1.00000
    112     -22.8528      1.00000
    113     -22.8261      1.00000
    114     -22.7957      1.00000
    115     -22.6110      1.00000
    116     -22.5961      1.00000
    117     -22.5268      1.00000
    118     -22.5068      1.00000
    119     -22.4989      1.00000
    120     -22.4409      1.00000
    121     -22.3113      1.00000
    122     -22.2674      1.00000
    123     -22.2577      1.00000
    124     -22.1936      1.00000
    125     -22.1819      1.00000
    126     -22.1709      1.00000
    127     -22.1601      1.00000
    128     -22.0864      1.00000
    129     -22.0728      1.00000
    130     -22.0547      1.00000
    131     -22.0435      1.00000
    132     -22.0177      1.00000
    133     -21.9938      1.00000
    134     -21.9794      1.00000
    135     -21.9466      1.00000
    136     -21.9133      1.00000
    137     -21.8952      1.00000
    138     -21.8738      1.00000
    139     -21.8641      1.00000
    140     -21.8431      1.00000
    141     -21.8259      1.00000
    142     -21.7949      1.00000
    143     -21.7878      1.00000
    144     -21.7581      1.00000
    145     -21.7401      1.00000
    146     -21.7058      1.00000
    147     -21.6848      1.00000
    148     -21.6643      1.00000
    149     -21.6497      1.00000
    150     -21.6300      1.00000
    151     -21.6040      1.00000
    152     -21.5692      1.00000
    153     -21.1565      1.00000
    154     -20.7331      1.00000
    155     -20.6366      1.00000
    156     -20.6138      1.00000
    157     -20.4039      1.00000
    158     -20.1009      1.00000
    159     -20.0334      1.00000
    160     -19.9943      1.00000
    161     -19.9478      1.00000
    162     -19.9010      1.00000
    163     -19.8545      1.00000
    164     -19.7562      1.00000
    165     -14.0155      1.00000
    166     -13.2436      1.00000
    167     -13.2031      1.00000
    168     -13.1207      1.00000
    169     -12.9273      1.00000
    170     -12.5405      1.00000
    171     -12.1426      1.00000
    172     -12.1016      1.00000
    173     -12.0656      1.00000
    174     -12.0250      1.00000
    175     -11.7399      1.00000
    176     -11.7147      1.00000
    177     -11.6783      1.00000
    178     -11.4341      1.00000
    179     -11.2988      1.00000
    180     -10.7505      1.00000
    181     -10.7198      1.00000
    182     -10.6850      1.00000
    183     -10.6489      1.00000
    184     -10.3957      1.00000
    185     -10.2441      1.00000
    186     -10.1842      1.00000
    187     -10.1068      1.00000
    188     -10.0942      1.00000
    189     -10.0381      1.00000
    190      -9.9767      1.00000
    191      -9.8844      1.00000
    192      -9.8323      1.00000
    193      -9.7584      1.00000
    194      -9.7141      1.00000
    195      -9.6139      1.00000
    196      -9.5900      1.00000
    197      -9.4763      1.00000
    198      -9.4340      1.00000
    199      -9.3597      1.00000
    200      -9.3135      1.00000
    201      -9.2669      1.00000
    202      -9.2141      1.00000
    203      -9.0911      1.00000
    204      -9.0679      1.00000
    205      -9.0233      1.00000
    206      -8.9694      1.00000
    207      -8.8975      1.00000
    208      -8.8495      1.00000
    209      -8.8191      1.00000
    210      -8.8071      1.00000
    211      -8.7792      1.00000
    212      -8.7752      1.00000
    213      -8.7314      1.00000
    214      -8.6996      1.00000
    215      -8.6427      1.00000
    216      -8.6007      1.00000
    217      -8.5333      1.00000
    218      -8.5095      1.00000
    219      -8.4607      1.00000
    220      -8.4057      1.00000
    221      -8.3804      1.00000
    222      -8.2792      1.00000
    223      -8.1967      1.00000
    224      -8.1550      1.00000
    225      -7.9144      1.00000
    226      -7.7434      1.00000
    227      -7.5934      1.00000
    228      -7.5267      1.00000
    229      -7.4442      1.00000
    230      -7.4160      1.00000
    231      -7.3735      1.00000
    232      -7.3009      1.00000
    233      -7.1127      1.00000
    234      -7.1073      1.00000
    235      -7.0435      1.00000
    236      -7.0149      1.00000
    237      -6.9682      1.00000
    238      -6.8948      1.00000
    239      -6.8558      1.00000
    240      -6.7961      1.00000
    241      -6.7811      1.00000
    242      -6.7118      1.00000
    243      -6.6584      1.00000
    244      -6.5950      1.00000
    245      -6.5535      1.00000
    246      -6.5452      1.00000
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    250      -6.4381      1.00000
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    520       9.5102      0.00000
 Fermi energy:         1.2203562643

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1873      1.00000
      2    -140.1608      1.00000
      3    -139.7584      1.00000
      4    -139.7453      1.00000
      5    -138.1834      1.00000
      6    -137.8791      1.00000
      7    -137.7738      1.00000
      8    -137.7230      1.00000
      9    -114.1198      1.00000
     10    -106.7808      1.00000
     11    -106.7327      1.00000
     12    -106.6615      1.00000
     13    -106.6299      1.00000
     14    -106.4726      1.00000
     15    -106.4583      1.00000
     16    -106.4237      1.00000
     17    -106.3430      1.00000
     18    -106.2830      1.00000
     19    -106.2103      1.00000
     20    -106.1797      1.00000
     21    -106.1227      1.00000
     22    -106.0997      1.00000
     23    -105.7989      1.00000
     24     -94.4339      1.00000
     25     -94.4173      1.00000
     26     -94.4139      1.00000
     27     -94.3930      1.00000
     28     -94.3622      1.00000
     29     -94.3332      1.00000
     30     -94.0025      1.00000
     31     -93.9900      1.00000
     32     -93.9881      1.00000
     33     -93.9747      1.00000
     34     -93.9382      1.00000
     35     -93.9238      1.00000
     36     -92.4324      1.00000
     37     -92.3979      1.00000
     38     -92.3679      1.00000
     39     -92.1258      1.00000
     40     -92.0854      1.00000
     41     -92.0736      1.00000
     42     -92.0281      1.00000
     43     -91.9693      1.00000
     44     -91.9688      1.00000
     45     -91.9686      1.00000
     46     -91.9276      1.00000
     47     -91.9152      1.00000
     48     -70.0424      1.00000
     49     -70.0237      1.00000
     50     -69.9625      1.00000
     51     -66.5199      1.00000
     52     -66.5088      1.00000
     53     -66.5004      1.00000
     54     -66.4747      1.00000
     55     -66.4593      1.00000
     56     -66.4506      1.00000
     57     -66.4025      1.00000
     58     -66.3948      1.00000
     59     -66.3738      1.00000
     60     -66.3698      1.00000
     61     -66.3632      1.00000
     62     -66.3423      1.00000
     63     -66.2258      1.00000
     64     -66.2143      1.00000
     65     -66.2109      1.00000
     66     -66.1886      1.00000
     67     -66.1748      1.00000
     68     -66.1649      1.00000
     69     -66.1649      1.00000
     70     -66.1568      1.00000
     71     -66.1160      1.00000
     72     -66.1018      1.00000
     73     -66.0726      1.00000
     74     -66.0385      1.00000
     75     -66.0358      1.00000
     76     -66.0173      1.00000
     77     -65.9826      1.00000
     78     -65.9659      1.00000
     79     -65.9474      1.00000
     80     -65.9346      1.00000
     81     -65.9133      1.00000
     82     -65.9034      1.00000
     83     -65.8830      1.00000
     84     -65.8773      1.00000
     85     -65.8585      1.00000
     86     -65.8582      1.00000
     87     -65.8358      1.00000
     88     -65.8139      1.00000
     89     -65.7922      1.00000
     90     -65.5649      1.00000
     91     -65.5222      1.00000
     92     -65.4945      1.00000
     93     -25.5921      1.00000
     94     -25.2565      1.00000
     95     -24.9124      1.00000
     96     -24.8876      1.00000
     97     -24.8657      1.00000
     98     -24.7972      1.00000
     99     -24.6456      1.00000
    100     -24.6051      1.00000
    101     -24.5581      1.00000
    102     -24.4935      1.00000
    103     -24.2566      1.00000
    104     -24.1899      1.00000
    105     -24.1240      1.00000
    106     -24.1011      1.00000
    107     -23.8347      1.00000
    108     -23.2780      1.00000
    109     -23.1998      1.00000
    110     -23.1018      1.00000
    111     -23.0814      1.00000
    112     -22.8444      1.00000
    113     -22.8214      1.00000
    114     -22.7892      1.00000
    115     -22.6106      1.00000
    116     -22.5850      1.00000
    117     -22.5230      1.00000
    118     -22.5047      1.00000
    119     -22.4934      1.00000
    120     -22.4405      1.00000
    121     -22.3100      1.00000
    122     -22.2608      1.00000
    123     -22.2495      1.00000
    124     -22.1934      1.00000
    125     -22.1759      1.00000
    126     -22.1702      1.00000
    127     -22.1525      1.00000
    128     -22.0832      1.00000
    129     -22.0717      1.00000
    130     -22.0521      1.00000
    131     -22.0397      1.00000
    132     -22.0166      1.00000
    133     -21.9931      1.00000
    134     -21.9733      1.00000
    135     -21.9465      1.00000
    136     -21.9124      1.00000
    137     -21.8932      1.00000
    138     -21.8716      1.00000
    139     -21.8630      1.00000
    140     -21.8375      1.00000
    141     -21.8250      1.00000
    142     -21.7945      1.00000
    143     -21.7876      1.00000
    144     -21.7580      1.00000
    145     -21.7395      1.00000
    146     -21.7056      1.00000
    147     -21.6847      1.00000
    148     -21.6643      1.00000
    149     -21.6495      1.00000
    150     -21.6296      1.00000
    151     -21.6038      1.00000
    152     -21.5690      1.00000
    153     -21.0877      1.00000
    154     -20.7330      1.00000
    155     -20.6202      1.00000
    156     -20.6113      1.00000
    157     -20.3669      1.00000
    158     -20.0950      1.00000
    159     -20.0334      1.00000
    160     -19.9943      1.00000
    161     -19.9269      1.00000
    162     -19.8988      1.00000
    163     -19.8399      1.00000
    164     -19.7553      1.00000
    165     -14.0127      1.00000
    166     -13.2422      1.00000
    167     -13.2015      1.00000
    168     -13.1187      1.00000
    169     -12.9236      1.00000
    170     -12.5382      1.00000
    171     -12.1406      1.00000
    172     -12.0994      1.00000
    173     -12.0653      1.00000
    174     -12.0241      1.00000
    175     -11.7378      1.00000
    176     -11.7144      1.00000
    177     -11.6775      1.00000
    178     -11.4333      1.00000
    179     -11.2985      1.00000
    180     -10.7484      1.00000
    181     -10.7181      1.00000
    182     -10.6825      1.00000
    183     -10.6463      1.00000
    184     -10.3931      1.00000
    185     -10.2416      1.00000
    186     -10.1811      1.00000
    187     -10.1058      1.00000
    188     -10.0915      1.00000
    189     -10.0366      1.00000
    190      -9.9748      1.00000
    191      -9.8825      1.00000
    192      -9.8305      1.00000
    193      -9.7558      1.00000
    194      -9.7121      1.00000
    195      -9.6110      1.00000
    196      -9.5887      1.00000
    197      -9.4747      1.00000
    198      -9.4327      1.00000
    199      -9.3567      1.00000
    200      -9.3112      1.00000
    201      -9.2639      1.00000
    202      -9.2122      1.00000
    203      -9.0876      1.00000
    204      -9.0668      1.00000
    205      -9.0221      1.00000
    206      -8.9675      1.00000
    207      -8.8965      1.00000
    208      -8.8478      1.00000
    209      -8.8187      1.00000
    210      -8.8063      1.00000
    211      -8.7779      1.00000
    212      -8.7741      1.00000
    213      -8.7299      1.00000
    214      -8.6981      1.00000
    215      -8.6414      1.00000
    216      -8.5995      1.00000
    217      -8.5325      1.00000
    218      -8.5071      1.00000
    219      -8.4599      1.00000
    220      -8.4051      1.00000
    221      -8.3800      1.00000
    222      -8.2771      1.00000
    223      -8.1965      1.00000
    224      -8.1537      1.00000
    225      -7.9023      1.00000
    226      -7.7229      1.00000
    227      -7.5929      1.00000
    228      -7.5148      1.00000
    229      -7.4418      1.00000
    230      -7.4101      1.00000
    231      -7.3652      1.00000
    232      -7.2895      1.00000
    233      -7.1084      1.00000
    234      -7.1045      1.00000
    235      -7.0313      1.00000
    236      -7.0107      1.00000
    237      -6.9635      1.00000
    238      -6.8832      1.00000
    239      -6.8447      1.00000
    240      -6.7922      1.00000
    241      -6.7653      1.00000
    242      -6.7084      1.00000
    243      -6.6561      1.00000
    244      -6.5927      1.00000
    245      -6.5450      1.00000
    246      -6.5416      1.00000
    247      -6.5121      1.00000
    248      -6.4935      1.00000
    249      -6.4565      1.00000
    250      -6.4363      1.00000
    251      -6.4188      1.00000
    252      -6.4018      1.00000
    253      -6.3824      1.00000
    254      -6.3710      1.00000
    255      -6.3449      1.00000
    256      -6.3066      1.00000
    257      -6.2954      1.00000
    258      -6.2532      1.00000
    259      -6.2222      1.00000
    260      -6.2003      1.00000
    261      -6.1615      1.00000
    262      -6.1567      1.00000
    263      -6.1394      1.00000
    264      -6.0616      1.00000
    265      -6.0248      1.00000
    266      -6.0048      1.00000
    267      -5.9190      1.00000
    268      -5.8744      1.00000
    269      -5.8167      1.00000
    270      -5.8005      1.00000
    271      -5.7779      1.00000
    272      -5.7682      1.00000
    273      -5.7245      1.00000
    274      -5.7117      1.00000
    275      -5.6557      1.00000
    276      -5.6336      1.00000
    277      -5.6119      1.00000
    278      -5.5866      1.00000
    279      -5.5237      1.00000
    280      -5.5037      1.00000
    281      -5.4845      1.00000
    282      -5.4268      1.00000
    283      -5.4152      1.00000
    284      -5.3971      1.00000
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    286      -5.3214      1.00000
    287      -5.3096      1.00000
    288      -5.2938      1.00000
    289      -5.2765      1.00000
    290      -5.2447      1.00000
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    292      -5.2073      1.00000
    293      -5.1881      1.00000
    294      -5.1617      1.00000
    295      -5.1177      1.00000
    296      -5.1045      1.00000
    297      -5.0844      1.00000
    298      -5.0799      1.00000
    299      -5.0647      1.00000
    300      -5.0542      1.00000
    301      -5.0154      1.00000
    302      -5.0063      1.00000
    303      -4.9913      1.00000
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    311      -4.8010      1.00000
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    313      -4.6804      1.00000
    314      -4.6466      1.00000
    315      -4.6170      1.00000
    316      -4.5813      1.00000
    317      -4.5711      1.00000
    318      -4.5226      1.00000
    319      -4.4737      1.00000
    320      -4.4513      1.00000
    321      -4.3970      1.00000
    322      -4.3214      1.00000
    323      -4.3096      1.00000
    324      -4.2755      1.00000
    325      -4.2734      1.00000
    326      -4.2653      1.00000
    327      -4.2274      1.00000
    328      -4.2138      1.00000
    329      -4.1854      1.00000
    330      -4.1706      1.00000
    331      -4.1235      1.00000
    332      -4.1017      1.00000
    333      -4.0949      1.00000
    334      -4.0666      1.00000
    335      -4.0450      1.00000
    336      -4.0221      1.00000
    337      -3.9837      1.00000
    338      -3.9675      1.00000
    339      -3.9561      1.00000
    340      -3.9535      1.00000
    341      -3.9353      1.00000
    342      -3.9238      1.00000
    343      -3.9051      1.00000
    344      -3.8828      1.00000
    345      -3.8554      1.00000
    346      -3.8456      1.00000
    347      -3.8187      1.00000
    348      -3.8088      1.00000
    349      -3.7938      1.00000
    350      -3.7888      1.00000
    351      -3.7631      1.00000
    352      -3.7228      1.00000
    353      -3.7079      1.00000
    354      -3.6779      1.00000
    355      -3.6415      1.00000
    356      -3.6040      1.00000
    357      -3.5989      1.00000
    358      -3.5706      1.00000
    359      -3.5098      1.00000
    360      -3.4453      1.00000
    361      -3.4287      1.00000
    362      -3.3979      1.00000
    363      -3.3453      1.00000
    364      -3.3128      1.00000
    365      -3.2998      1.00000
    366      -3.2713      1.00000
    367      -3.2551      1.00000
    368      -3.2350      1.00000
    369      -3.1716      1.00000
    370      -2.9700      1.00000
    371      -2.8578      1.00000
    372      -2.8555      1.00000
    373      -2.7768      1.00000
    374      -2.7671      1.00000
    375      -2.7353      1.00000
    376      -2.6992      1.00000
    377      -2.6750      1.00000
    378      -2.6077      1.00000
    379      -2.4264      1.00000
    380      -2.3423      1.00000
    381      -0.6389      1.00000
    382      -0.6333      1.00000
    383      -0.5847      1.00000
    384      -0.4429      1.00000
    385      -0.2322      1.00000
    386       2.0238      0.00000
    387       3.4956      0.00000
    388       4.0613      0.00000
    389       4.2065      0.00000
    390       4.5576      0.00000
    391       4.6260      0.00000
    392       4.7228      0.00000
    393       4.7712      0.00000
    394       4.9420      0.00000
    395       5.1209      0.00000
    396       5.1938      0.00000
    397       5.3396      0.00000
    398       5.4466      0.00000
    399       5.4957      0.00000
    400       5.5411      0.00000
    401       5.5672      0.00000
    402       5.5983      0.00000
    403       5.6577      0.00000
    404       5.6678      0.00000
    405       5.7531      0.00000
    406       5.7598      0.00000
    407       5.8866      0.00000
    408       5.9745      0.00000
    409       6.0466      0.00000
    410       6.1119      0.00000
    411       6.2367      0.00000
    412       6.2937      0.00000
    413       6.3472      0.00000
    414       6.3691      0.00000
    415       6.4077      0.00000
    416       6.4589      0.00000
    417       6.5467      0.00000
    418       6.5642      0.00000
    419       6.6227      0.00000
    420       6.6258      0.00000
    421       6.6603      0.00000
    422       6.6723      0.00000
    423       6.7281      0.00000
    424       6.7568      0.00000
    425       6.8098      0.00000
    426       6.8403      0.00000
    427       6.8699      0.00000
    428       6.9016      0.00000
    429       6.9226      0.00000
    430       6.9295      0.00000
    431       6.9410      0.00000
    432       6.9866      0.00000
    433       7.0102      0.00000
    434       7.0281      0.00000
    435       7.0504      0.00000
    436       7.0904      0.00000
    437       7.1194      0.00000
    438       7.1263      0.00000
    439       7.1669      0.00000
    440       7.1931      0.00000
    441       7.2011      0.00000
    442       7.2277      0.00000
    443       7.2690      0.00000
    444       7.2919      0.00000
    445       7.3481      0.00000
    446       7.3666      0.00000
    447       7.3973      0.00000
    448       7.4164      0.00000
    449       7.5039      0.00000
    450       7.5266      0.00000
    451       7.5373      0.00000
    452       7.5664      0.00000
    453       7.5816      0.00000
    454       7.5920      0.00000
    455       7.6434      0.00000
    456       7.6688      0.00000
    457       7.6824      0.00000
    458       7.7152      0.00000
    459       7.7243      0.00000
    460       7.7351      0.00000
    461       7.7449      0.00000
    462       7.7844      0.00000
    463       7.8055      0.00000
    464       7.8205      0.00000
    465       7.8351      0.00000
    466       7.8700      0.00000
    467       7.8918      0.00000
    468       7.9261      0.00000
    469       7.9569      0.00000
    470       7.9675      0.00000
    471       7.9929      0.00000
    472       8.0149      0.00000
    473       8.0564      0.00000
    474       8.0961      0.00000
    475       8.1234      0.00000
    476       8.1574      0.00000
    477       8.1809      0.00000
    478       8.2064      0.00000
    479       8.2268      0.00000
    480       8.2357      0.00000
    481       8.2696      0.00000
    482       8.2775      0.00000
    483       8.3434      0.00000
    484       8.3719      0.00000
    485       8.4194      0.00000
    486       8.4398      0.00000
    487       8.4615      0.00000
    488       8.4890      0.00000
    489       8.5500      0.00000
    490       8.5914      0.00000
    491       8.6268      0.00000
    492       8.6339      0.00000
    493       8.6665      0.00000
    494       8.6936      0.00000
    495       8.7424      0.00000
    496       8.7528      0.00000
    497       8.7608      0.00000
    498       8.7940      0.00000
    499       8.8555      0.00000
    500       8.8627      0.00000
    501       8.9322      0.00000
    502       8.9383      0.00000
    503       8.9705      0.00000
    504       8.9825      0.00000
    505       9.0078      0.00000
    506       9.0599      0.00000
    507       9.0995      0.00000
    508       9.1073      0.00000
    509       9.1550      0.00000
    510       9.1788      0.00000
    511       9.2134      0.00000
    512       9.2469      0.00000
    513       9.2625      0.00000
    514       9.2914      0.00000
    515       9.3219      0.00000
    516       9.3347      0.00000
    517       9.4057      0.00000
    518       9.4204      0.00000
    519       9.4483      0.00000
    520       9.5146      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.919  16.115 -16.338  -0.004   0.019  -0.001  -0.005   0.016
 16.115   3.725  -6.565   0.005   0.004   0.006   0.006   0.005
-16.338  -6.565  15.464  -0.006  -0.004  -0.007   0.000   0.000
 -0.004   0.005  -0.006 -73.494   0.018   0.041 -64.072   0.016
  0.019   0.004  -0.004   0.018 -73.391  -0.011   0.016 -63.985
 -0.001   0.006  -0.007   0.041  -0.011 -73.423   0.036  -0.008
 -0.005   0.006   0.000 -64.072   0.016   0.036 -55.912   0.014
  0.016   0.005   0.000   0.016 -63.985  -0.008   0.014 -55.839
 -0.001   0.006  -0.003   0.036  -0.008 -64.011   0.031  -0.007
 -0.025  -0.011   0.040   8.420   0.003   0.014   4.877  -0.002
 -0.019  -0.017   0.044   0.003   8.480  -0.013  -0.002   4.926
 -0.024  -0.012   0.029   0.014  -0.013   8.459   0.007  -0.019
  0.047  -0.004   0.026  -0.005  -0.002  -0.009  -0.003   0.001
  0.022   0.000   0.023   0.007  -0.012  -0.002   0.008  -0.008
  0.042  -0.009   0.019   0.004   0.010   0.002   0.003   0.010
 -0.008   0.008   0.026  -0.002  -0.008   0.008   0.001  -0.004
  0.039  -0.007   0.020   0.009   0.000  -0.006   0.009   0.001
 -0.024   0.009  -0.049   0.011   0.010   0.020   0.010   0.007
 -0.002   0.006  -0.047   0.002   0.019   0.010   0.003   0.017
 -0.038   0.009  -0.006  -0.003  -0.002   0.000  -0.004   0.001
  0.035   0.004  -0.069   0.010   0.020   0.010   0.007   0.017
 -0.030   0.008  -0.022  -0.004   0.004   0.009  -0.007   0.003
  0.007  -0.021   0.014  -0.019  -0.015  -0.030  -0.019  -0.015
 -0.011  -0.021   0.012  -0.015  -0.026  -0.015  -0.016  -0.026
  0.033  -0.004   0.006   0.004  -0.013   0.001   0.004  -0.014
 -0.048  -0.030   0.009  -0.015  -0.031  -0.029  -0.015  -0.031
  0.024  -0.009   0.007   0.004  -0.007  -0.015   0.004  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.023   0.003   0.001   0.000   0.001  -0.000
  0.002  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.014  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.009   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.015   0.001   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.003   0.004   0.003   0.010  -0.031  -0.000   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.885  16.076 -16.336   0.005   0.038   0.016   0.005   0.034
 16.076   3.747  -6.500   0.001  -0.006  -0.003   0.000  -0.006
-16.336  -6.500  15.852   0.021   0.036   0.032   0.013   0.024
  0.005   0.001   0.021 -73.358   0.003   0.015 -63.965   0.009
  0.038  -0.006   0.036   0.003 -73.314  -0.007   0.009 -63.921
  0.016  -0.003   0.032   0.015  -0.007 -73.340   0.019   0.003
  0.005   0.000   0.013 -63.965   0.009   0.019 -55.825   0.012
  0.034  -0.006   0.024   0.009 -63.921   0.003   0.012 -55.781
  0.015  -0.004   0.018   0.019   0.003 -63.943   0.021   0.009
  0.006  -0.001  -0.026   8.512  -0.060  -0.054   4.968  -0.067
  0.031  -0.000  -0.028  -0.060   8.459  -0.088  -0.067   4.907
  0.024   0.004  -0.046  -0.054  -0.088   8.460  -0.061  -0.098
  0.020   0.029  -0.038   0.001   0.010   0.001  -0.001   0.009
  0.008   0.031  -0.039   0.015  -0.002   0.010   0.011  -0.003
  0.022   0.009  -0.017   0.008   0.015   0.005   0.008   0.010
  0.000   0.045  -0.053   0.010   0.008   0.024   0.009   0.005
  0.011   0.014  -0.020   0.017   0.005  -0.003   0.017   0.004
  0.030  -0.014  -0.066  -0.004  -0.008   0.001  -0.006  -0.005
  0.042  -0.016  -0.070  -0.015  -0.001  -0.008  -0.013  -0.000
 -0.004  -0.004  -0.014  -0.007  -0.016  -0.002  -0.005  -0.014
  0.071  -0.024  -0.108  -0.008  -0.011  -0.020  -0.005  -0.009
  0.013  -0.007  -0.029  -0.010  -0.002  -0.003  -0.008  -0.002
 -0.079  -0.040   0.020   0.028   0.008   0.016   0.028   0.007
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.021
 -0.018  -0.013   0.009  -0.003   0.036  -0.011  -0.003   0.034
 -0.134  -0.059   0.031   0.008   0.037   0.037   0.007   0.036
 -0.037  -0.019   0.008  -0.010   0.002   0.028  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.011   0.007
  0.002   0.003   0.006   0.027   0.033   0.030   0.019   0.024
 -0.000   0.001   0.006   0.014   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.003  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.000  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.031  -0.031  -0.052  -0.032  -0.030
 -0.007   0.005  -0.005  -0.041  -0.076  -0.066  -0.049  -0.078
 -0.001   0.004  -0.002  -0.032  -0.047  -0.022  -0.033  -0.052
  0.003  -0.001   0.003   0.017  -0.001   0.025   0.021  -0.003
 -0.003   0.004  -0.003  -0.022  -0.051  -0.044  -0.019  -0.061
 -0.004   0.000  -0.002  -0.011  -0.033  -0.030  -0.003  -0.034
  0.002   0.000   0.001   0.016   0.005  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.231  -0.001   0.116   0.087   0.043  -0.125  -0.094  -0.045   0.004   0.004   0.003  -0.155  -0.156  -0.046  -0.223
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.286   0.271   0.288  -0.320  -0.289  -0.308   0.011   0.007   0.008   0.019   0.032  -0.013   0.046
  0.001   0.087  -0.002   0.271   2.441   0.368  -0.289  -0.485  -0.393   0.007   0.015   0.010   0.030   0.035   0.025   0.040
  0.001   0.043  -0.002   0.288   0.368   2.492  -0.308  -0.393  -0.541   0.008   0.010   0.016   0.073   0.045   0.008   0.088
 -0.000  -0.125   0.001  -0.320  -0.289  -0.308   0.361   0.308   0.329  -0.009  -0.008  -0.009  -0.020  -0.035   0.014  -0.051
 -0.001  -0.094   0.002  -0.289  -0.485  -0.393   0.308   0.536   0.418  -0.008  -0.014  -0.011  -0.033  -0.039  -0.027  -0.043
 -0.001  -0.045   0.002  -0.308  -0.393  -0.541   0.329   0.418   0.597  -0.009  -0.011  -0.016  -0.080  -0.049  -0.009  -0.096
 -0.000   0.004  -0.000   0.011   0.007   0.008  -0.009  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.155   0.000   0.019   0.030   0.073  -0.020  -0.033  -0.080   0.000   0.001   0.002   1.963  -0.033  -0.017  -0.038
 -0.001  -0.156   0.000   0.032   0.035   0.045  -0.035  -0.039  -0.049   0.000   0.001   0.002  -0.033   1.972  -0.012  -0.038
 -0.000  -0.046  -0.000  -0.013   0.025   0.008   0.014  -0.027  -0.009   0.000  -0.000   0.001  -0.017  -0.012   1.998  -0.016
 -0.001  -0.223   0.000   0.046   0.040   0.088  -0.051  -0.043  -0.096   0.002   0.001   0.002  -0.038  -0.038  -0.016   1.950
 -0.000  -0.069   0.000   0.023   0.023  -0.002  -0.025  -0.025   0.002   0.002   0.001  -0.000  -0.016  -0.014  -0.010  -0.018
 -0.000   0.010   0.000  -0.021  -0.020  -0.026   0.023   0.022   0.028  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.002  -0.011  -0.002   0.002   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.038  -0.038   0.025   0.042   0.042  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.001   0.000  -0.006  -0.010  -0.017   0.006   0.011   0.018  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.013   0.007   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.002   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.002   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.655  -0.001   0.281   0.319   0.327  -0.307  -0.348  -0.357   0.009   0.010   0.010   0.133   0.134   0.070   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.281  -0.001   0.119   0.115   0.119  -0.126  -0.129  -0.133   0.004   0.003   0.003   0.078   0.077  -0.005   0.045
  0.001   0.319  -0.001   0.115   0.146   0.136  -0.129  -0.162  -0.153   0.003   0.004   0.004   0.042   0.075   0.069   0.100
  0.001   0.327  -0.001   0.119   0.136   0.154  -0.133  -0.153  -0.170   0.003   0.004   0.005   0.077   0.042  -0.001   0.099
 -0.000  -0.307   0.001  -0.126  -0.129  -0.133   0.134   0.145   0.149  -0.004  -0.004  -0.004  -0.085  -0.084   0.005  -0.049
 -0.001  -0.348   0.001  -0.129  -0.162  -0.153   0.145   0.180   0.172  -0.004  -0.005  -0.005  -0.046  -0.082  -0.075  -0.109
 -0.001  -0.357   0.001  -0.133  -0.153  -0.170   0.149   0.172   0.187  -0.004  -0.005  -0.005  -0.084  -0.045   0.001  -0.108
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.133  -0.001   0.078   0.042   0.077  -0.085  -0.046  -0.084   0.003   0.001   0.003   0.019   0.024   0.014   0.033
  0.000   0.134  -0.001   0.077   0.075   0.042  -0.084  -0.082  -0.045   0.003   0.003   0.001   0.024   0.020   0.012   0.033
  0.000   0.070  -0.001  -0.005   0.069  -0.001   0.005  -0.075   0.001  -0.000   0.003  -0.000   0.014   0.012   0.000   0.016
  0.001   0.181  -0.001   0.045   0.100   0.099  -0.049  -0.109  -0.108   0.002   0.004   0.004   0.033   0.033   0.016   0.041
  0.000   0.078  -0.001  -0.018   0.027   0.068   0.019  -0.029  -0.074  -0.001   0.001   0.003   0.014   0.015   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.2607: real time      0.2613
    STRESS:  cpu time      2.7403: real time      2.7468
    FORCOR:  cpu time      0.4203: real time      0.4213
    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   965.23329   965.23329   965.23329
  Ewald     153.64022  1924.08100 -3561.01217  1614.19414  -747.45493  1657.85542
  Hartree 23267.48534 24859.46150 19853.12522  1455.14882  -725.65540  1522.92494
  E(xc)   -4580.86130 -4580.99230 -4580.05984     0.36312    -0.12744     0.25005
  Local  -38779.73840-42146.83016-31652.49726 -3068.11599  1479.98225 -3174.20589
  n-local   427.50871   432.24398   418.51200    -3.42410     8.40914     0.98732
  augment  3761.04364  3761.33568  3763.21539     0.46405    -1.29502    -0.96631
  Kinetic 14785.52055 14784.78528 14793.74633     1.74440   -13.74646    -6.49475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16796    -0.68174     0.26295     0.37443     0.11214     0.35078
  in kB      -0.11348    -0.46058     0.17765     0.25297     0.07576     0.23699
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.49
      direct lattice vectors                 reciprocal lattice vectors
    13.724482368  0.055826221  0.013660336     0.072692201  0.041940173 -0.000306892
    -6.818645567 11.818658806  0.046417258    -0.000342952  0.084415768 -0.000422751
     0.019389958  0.073127043 14.586426226    -0.000066986 -0.000307907  0.068558521

  length of vectors
    13.724602706 13.644661150 14.586622419     0.083923944  0.084417523  0.068559246


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.381E+03 0.115E+03 0.148E+03   -.384E+03 -.120E+03 -.152E+03   0.355E+01 0.481E+01 0.397E+01
   -.201E+03 0.161E+03 -.205E+03   0.204E+03 -.155E+03 0.207E+03   -.343E+01 -.613E+01 -.188E+01
   -.335E+03 0.376E+03 -.235E+03   0.339E+03 -.370E+03 0.237E+03   -.425E+01 -.600E+01 -.177E+01
   0.261E+03 -.128E+03 0.980E+02   -.266E+03 0.121E+03 -.100E+03   0.522E+01 0.723E+01 0.232E+01
   0.304E+03 -.289E+03 0.299E+03   -.309E+03 0.283E+03 -.301E+03   0.444E+01 0.635E+01 0.215E+01
   0.240E+03 -.177E+03 0.182E+03   -.241E+03 0.169E+03 -.179E+03   0.123E+01 0.776E+01 -.297E+01
   0.427E+03 -.110E+03 0.303E+03   -.430E+03 0.104E+03 -.302E+03   0.339E+01 0.603E+01 -.958E+00
   -.285E+03 0.924E+02 -.259E+03   0.288E+03 -.869E+02 0.257E+03   -.285E+01 -.552E+01 0.243E+01
   -.564E+03 0.148E+03 -.404E+03   0.570E+03 -.143E+03 0.401E+03   -.611E+01 -.456E+01 0.299E+01
   -.178E+03 -.135E+03 0.115E+03   0.178E+03 0.133E+03 -.114E+03   0.647E+00 0.155E+01 -.760E+00
   0.263E+03 -.484E+02 0.150E+03   -.263E+03 0.476E+02 -.149E+03   -.371E+00 0.757E+00 -.810E+00
   -.503E+02 0.187E+03 0.149E+03   0.465E+02 -.190E+03 -.152E+03   0.378E+01 0.306E+01 0.351E+01
   -.285E+03 0.493E+01 -.107E+03   0.285E+03 -.424E+01 0.105E+03   0.909E-01 -.670E+00 0.134E+01
   0.865E+02 -.165E+03 -.898E+02   -.828E+02 0.170E+03 0.938E+02   -.378E+01 -.506E+01 -.404E+01
   0.164E+03 0.163E+03 -.655E+02   -.164E+03 -.162E+03 0.651E+02   -.250E+00 -.138E+01 0.420E+00
   -.115E+03 0.288E+03 0.148E+03   0.109E+03 -.283E+03 -.149E+03   0.543E+01 -.471E+01 0.149E+01
   -.182E+03 -.190E+03 0.208E+03   0.186E+03 0.187E+03 -.200E+03   -.401E+01 0.318E+01 -.822E+01
   -.429E+03 -.148E+03 0.411E+03   0.433E+03 0.147E+03 -.405E+03   -.360E+01 0.152E+01 -.621E+01
   0.803E+02 0.431E+03 0.294E+03   -.833E+02 -.424E+03 -.297E+03   0.294E+01 -.769E+01 0.331E+01
   -.173E+02 -.316E+03 -.250E+03   0.189E+02 0.308E+03 0.251E+03   -.160E+01 0.823E+01 -.123E+01
   0.220E+03 0.147E+03 -.287E+03   -.222E+03 -.147E+03 0.279E+03   0.285E+01 -.827E+00 0.745E+01
   -.512E+02 -.519E+03 -.307E+03   0.559E+02 0.521E+03 0.309E+03   -.465E+01 -.127E+01 -.189E+01
   0.387E+03 0.177E+03 -.296E+03   -.390E+03 -.174E+03 0.288E+03   0.321E+01 -.291E+01 0.836E+01
   -.359E+02 -.986E+02 -.560E+02   0.362E+02 0.991E+02 0.564E+02   -.418E+00 -.487E+00 -.451E+00
   -.147E+02 -.123E+03 -.127E+03   0.150E+02 0.121E+03 0.132E+03   -.354E+00 0.145E+01 -.471E+01
   0.135E+03 0.361E+02 -.109E+03   -.139E+03 -.366E+02 0.107E+03   0.352E+01 0.526E+00 0.248E+01
   0.184E+03 0.840E+02 -.958E+02   -.187E+03 -.820E+02 0.922E+02   0.259E+01 -.194E+01 0.379E+01
   0.115E+03 -.192E+02 -.400E+02   -.113E+03 0.211E+02 0.374E+02   -.178E+01 -.194E+01 0.275E+01
   0.401E+02 -.210E+03 -.132E+03   -.396E+02 0.209E+03 0.137E+03   -.594E+00 0.637E+00 -.438E+01
   -.830E+02 0.765E+02 -.561E+02   0.829E+02 -.761E+02 0.563E+02   0.346E-01 -.428E+00 -.281E+00
   0.253E+02 0.135E+03 0.868E+02   -.259E+02 -.135E+03 -.910E+02   0.661E+00 -.666E+00 0.446E+01
   -.138E+03 -.264E+01 0.503E+02   0.141E+03 0.110E+01 -.465E+02   -.245E+01 0.162E+01 -.401E+01
   -.546E+01 0.196E+03 0.161E+03   0.508E+01 -.195E+03 -.166E+03   0.430E+00 -.109E+01 0.496E+01
   0.169E+02 0.971E+02 0.837E+02   -.171E+02 -.976E+02 -.838E+02   0.235E+00 0.516E+00 0.132E+00
   -.179E+03 -.107E+03 0.166E+03   0.182E+03 0.108E+03 -.164E+03   -.348E+01 -.982E+00 -.212E+01
   0.899E+02 -.637E+02 0.814E+02   -.894E+02 0.634E+02 -.811E+02   -.516E+00 0.317E+00 -.242E+00
   -.106E+03 0.429E+01 0.615E+02   0.104E+03 -.636E+01 -.587E+02   0.192E+01 0.220E+01 -.301E+01
   -.178E+03 0.254E+02 -.204E+03   0.180E+03 -.491E+02 0.220E+03   -.142E+01 0.239E+02 -.165E+02
   -.138E+03 0.674E+01 -.297E+03   0.139E+03 -.353E+02 0.312E+03   -.987E+00 0.287E+02 -.159E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.149E+03 0.358E+03   -.793E+01 -.123E+02 -.256E+02
   -.288E+03 -.404E+02 0.207E+03   0.311E+03 0.432E+02 -.213E+03   -.231E+02 -.283E+01 0.590E+01
   0.163E+03 -.133E+02 0.237E+03   -.166E+03 0.409E+02 -.251E+03   0.378E+01 -.276E+02 0.134E+02
   0.177E+03 -.984E+01 -.351E+03   -.167E+03 0.196E+02 0.374E+03   -.104E+02 -.983E+01 -.237E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.275E+02 0.991E+01 0.893E+00
   0.499E+02 -.220E+03 -.250E+03   -.294E+02 0.235E+03 0.273E+03   -.205E+02 -.151E+02 -.225E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.240E+01 -.245E+02 0.162E+02
   0.501E+02 0.712E+02 0.398E+03   -.478E+02 -.447E+02 -.416E+03   -.234E+01 -.266E+02 0.178E+02
   -.272E+02 -.585E+02 -.344E+03   0.298E+02 0.317E+02 0.360E+03   -.265E+01 0.269E+02 -.160E+02
   -.962E+02 0.733E+02 0.323E+03   0.113E+03 -.726E+02 -.331E+03   -.167E+02 -.727E+00 0.779E+01
   0.210E+03 -.124E+02 -.172E+03   -.230E+03 0.978E+01 0.172E+03   0.196E+02 0.260E+01 -.584E+00
   -.154E+03 0.168E+03 0.242E+03   0.143E+03 -.182E+03 -.263E+03   0.103E+02 0.142E+02 0.213E+02
   0.189E+02 -.130E+03 -.408E+03   -.353E+02 0.131E+03 0.414E+03   0.166E+02 -.863E+00 -.671E+01
   -.491E+02 0.197E+03 0.267E+03   0.282E+02 -.212E+03 -.289E+03   0.209E+02 0.155E+02 0.218E+02
   0.724E+02 0.131E+03 -.122E+03   -.961E+02 -.119E+03 0.126E+03   0.238E+02 -.122E+02 -.415E+01
   -.162E+03 0.473E+02 0.421E+03   0.154E+03 -.584E+02 -.447E+03   0.822E+01 0.111E+02 0.258E+02
   -.234E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.615E+01 -.322E+02 -.633E+01
   -.169E+03 -.307E+03 0.378E+02   0.161E+03 0.340E+03 -.320E+02   0.772E+01 -.330E+02 -.585E+01
   0.391E+03 -.627E+02 -.240E+02   -.419E+03 0.489E+02 0.382E+02   0.275E+02 0.138E+02 -.142E+02
   -.209E+03 0.219E+03 -.230E+03   0.217E+03 -.224E+03 0.245E+03   -.784E+01 0.513E+01 -.150E+02
   -.988E+02 -.362E+03 0.104E+03   0.854E+02 0.394E+03 -.105E+03   0.135E+02 -.320E+02 0.235E+00
   0.425E+03 -.166E+03 -.102E+02   -.454E+03 0.165E+03 0.236E+02   0.291E+02 0.101E+01 -.134E+02
   -.187E+03 0.224E+03 -.158E+03   0.196E+03 -.233E+03 0.169E+03   -.884E+01 0.949E+01 -.113E+02
   0.420E+03 -.231E+03 0.653E+02   -.452E+03 0.228E+03 -.539E+02   0.314E+02 0.232E+01 -.115E+02
   -.680E+02 0.342E+03 0.495E+02   0.917E+02 -.351E+03 -.340E+02   -.238E+02 0.973E+01 -.155E+02
   0.159E+03 -.291E+03 0.102E+03   -.168E+03 0.299E+03 -.113E+03   0.948E+01 -.796E+01 0.104E+02
   -.387E+03 0.196E+03 -.522E+02   0.418E+03 -.194E+03 0.420E+02   -.306E+02 -.287E+01 0.102E+02
   0.277E+03 -.294E+03 0.159E+03   -.289E+03 0.308E+03 -.169E+03   0.128E+02 -.146E+02 0.956E+01
   0.561E+02 -.272E+03 -.333E+02   -.767E+02 0.276E+03 0.181E+02   0.206E+02 -.465E+01 0.152E+02
   -.429E+03 0.385E+02 0.748E+02   0.458E+03 -.260E+02 -.910E+02   -.286E+02 -.126E+02 0.162E+02
   -.416E+03 0.248E+03 -.306E+02   0.444E+03 -.248E+03 0.151E+02   -.287E+02 -.563E+00 0.156E+02
   0.172E+03 0.321E+03 -.130E+03   -.159E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.144E+01
   0.181E+03 0.290E+03 -.962E+02   -.173E+03 -.321E+03 0.905E+02   -.736E+01 0.313E+02 0.567E+01
   0.164E+03 0.366E+03 -.220E+02   -.158E+03 -.401E+03 0.171E+02   -.643E+01 0.349E+02 0.490E+01
   0.573E+02 -.111E+03 -.310E+03   -.353E+02 0.115E+03 0.335E+03   -.219E+02 -.380E+01 -.242E+02
   0.454E+02 -.228E+03 -.353E+03   -.218E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.206E+02
   0.852E+02 0.105E+03 -.324E+03   -.964E+02 -.840E+02 0.341E+03   0.113E+02 -.211E+02 -.176E+02
   -.516E+02 0.268E+03 0.321E+03   0.283E+02 -.283E+03 -.344E+03   0.233E+02 0.146E+02 0.235E+02
   -.101E+03 -.100E+03 0.242E+03   0.114E+03 0.776E+02 -.255E+03   -.135E+02 0.226E+02 0.129E+02
   0.190E+03 0.150E+03 -.340E+03   -.203E+03 -.127E+03 0.356E+03   0.127E+02 -.227E+02 -.169E+02
   -.612E+02 0.134E+03 0.334E+03   0.397E+02 -.140E+03 -.359E+03   0.216E+02 0.618E+01 0.247E+02
   0.124E+03 0.119E+03 -.190E+03   -.143E+03 -.103E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.220E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.180E+03 -.163E+03 0.420E+03   0.191E+03 0.141E+03 -.436E+03   -.111E+02 0.218E+02 0.158E+02
   0.662E+02 -.363E+03 -.402E+03   -.431E+02 0.378E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.373E+02 0.301E+03 0.396E+03   0.134E+02 -.312E+03 -.416E+03   0.239E+02 0.110E+02 0.203E+02
   0.243E+03 -.995E+02 0.381E+03   -.256E+03 0.983E+02 -.403E+03   0.131E+02 0.126E+01 0.222E+02
   -.197E+03 0.723E+02 -.388E+03   0.207E+03 -.703E+02 0.408E+03   -.103E+02 -.197E+01 -.199E+02
   0.254E+03 -.102E+03 0.442E+03   -.264E+03 0.100E+03 -.462E+03   0.945E+01 0.248E+01 0.202E+02
   0.178E+03 -.174E+02 0.300E+03   -.174E+03 0.376E+02 -.323E+03   -.380E+01 -.202E+02 0.226E+02
   -.169E+03 0.660E+01 -.280E+03   0.163E+03 -.257E+02 0.302E+03   0.597E+01 0.191E+02 -.219E+02
   -.327E+03 0.171E+03 -.501E+03   0.339E+03 -.170E+03 0.525E+03   -.117E+02 -.638E+00 -.236E+02
   0.111E+03 -.232E+03 -.672E+02   -.114E+03 0.244E+03 0.469E+02   0.336E+01 -.122E+02 0.203E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.221E+03   0.583E+01 -.156E+02 0.728E+01
   0.126E+03 0.290E+03 -.828E+02   -.127E+03 -.307E+03 0.572E+02   0.484E+00 0.176E+02 0.256E+02
   -.484E+03 0.515E+02 0.525E+02   0.507E+03 -.578E+02 -.597E+02   -.231E+02 0.625E+01 0.733E+01
   0.230E+03 0.390E+03 -.544E+01   -.236E+03 -.412E+03 -.193E+02   0.591E+01 0.228E+02 0.248E+02
   0.106E+03 0.274E+03 0.946E-01   -.106E+03 -.298E+03 -.229E+02   -.321E+00 0.235E+02 0.229E+02
   -.353E+03 0.675E+02 -.681E+02   0.376E+03 -.744E+02 0.493E+02   -.233E+02 0.698E+01 0.188E+02
   -.605E+03 0.721E+02 0.106E+03   0.626E+03 -.771E+02 -.114E+03   -.209E+02 0.501E+01 0.783E+01
   0.166E+03 -.387E+03 -.172E+03   -.166E+03 0.401E+03 0.164E+03   0.409E+00 -.146E+02 0.880E+01
   0.432E+03 -.601E+02 -.124E+03   -.451E+03 0.645E+02 0.131E+03   0.190E+02 -.444E+01 -.738E+01
   -.854E+02 0.303E+03 0.170E+03   0.855E+02 -.319E+03 -.162E+03   -.142E+00 0.163E+02 -.812E+01
   0.532E+03 -.347E+02 -.763E+02   -.552E+03 0.388E+02 0.837E+02   0.200E+02 -.413E+01 -.737E+01
   0.365E+03 -.573E+02 0.106E+03   -.390E+03 0.648E+02 -.875E+02   0.251E+02 -.750E+01 -.183E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.828E+02   -.287E+01 0.120E+02 -.208E+02
   -.188E+03 0.412E+03 0.223E+03   0.195E+03 -.429E+03 -.216E+03   -.746E+01 0.170E+02 -.758E+01
   -.178E+03 -.328E+03 -.213E+02   0.182E+03 0.354E+03 0.449E+02   -.487E+01 -.260E+02 -.236E+02
   -.971E+02 -.266E+03 0.404E+02   0.976E+02 0.288E+03 -.168E+02   -.482E+00 -.219E+02 -.236E+02
   -.197E+03 -.431E+03 0.873E+02   0.198E+03 0.451E+03 -.632E+02   -.102E+01 -.196E+02 -.242E+02
 -----------------------------------------------------------------------------------------------
   0.564E+01 -.435E+01 -.217E+01   -.125E-11 -.512E-12 0.110E-11   -.594E+01 0.502E+01 0.241E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.27034      4.08465      5.16216        -0.103085      0.014688      0.320065
      1.53875      5.24156     11.29996        -0.024916     -0.048023     -0.013875
      8.42444      1.28076      6.39408         0.043833      0.092034      0.161831
     -1.51798     10.67815      8.22046        -0.022575     -0.013114     -0.041190
      5.40045      6.69598      3.30120        -0.009146      0.003356     -0.031606
     -2.99285      8.00611      8.13143        -0.005329     -0.025760     -0.011132
      3.74915      4.08775      3.31251         0.029033      0.004375      0.014247
      3.16086      7.86985     11.24120        -0.025578     -0.016747     -0.055810
      9.89709      3.93988      6.48231        -0.058635     -0.075737     -0.076854
     -3.67018     11.86441     13.09975        -0.009080      0.006925      0.007669
     -1.52435      2.75320     13.01016        -0.003626     -0.010204      0.002337
      5.36878      9.17828     13.13375         0.011602      0.016904      0.004493
      8.45586      9.19244      1.62920        -0.001712      0.012875     -0.007714
      1.57051      2.77376      1.52185        -0.026947     -0.028833     -0.007576
     10.59083      0.07265      1.53560         0.079512     -0.026507     -0.042044
     -1.51351      5.31691      8.17708        -0.038612     -0.039558     -0.008419
      3.12425      7.85652      8.19321        -0.017859      0.004828     -0.004870
      9.99338      3.89444      3.37473        -0.008620      0.007059      0.003999
      5.31892      1.33003      3.36744        -0.030384      0.027988     -0.014891
      1.63748     10.62683     11.21716         0.015463      0.005590      0.029816
     -3.04729      8.03836     11.26940        -0.003739     -0.009226      0.035293
      8.40611      6.69551      6.40599        -0.013103      0.002932      0.007900
      3.80997      4.09217      6.42747        -0.004620     -0.018200     -0.005995
     -1.50402      2.68366      1.62606        -0.040623      0.014598     -0.001820
     -1.44136     10.73203     11.35512        -0.032372     -0.014799      0.036369
     -1.48234      5.29674     11.36660         0.055066      0.049869      0.006388
      5.37040      1.32381      6.49448         0.078444      0.106247      0.046936
      5.40950      9.15821      1.67019        -0.050855     -0.001614      0.010281
      5.37188      6.80664      6.44144        -0.056383      0.016008     -0.013369
     -3.65960     11.79356      1.60740        -0.008105      0.017634     -0.037170
      1.52099      5.15474      8.16520         0.018775     -0.009445      0.028069
      1.54689     10.65166      8.14462         0.088657      0.002150     -0.085481
      8.40826      1.18152      3.27449         0.034518     -0.051650      0.021699
      8.42869      9.25464     13.01321         0.037243     -0.007691     -0.021070
      8.42624      6.65806      3.23394        -0.024357     -0.036589     -0.019575
     10.64350      0.13529     13.05682         0.000675     -0.001999      0.011398
      1.53016      2.77102     12.95750         0.057095      0.021479     -0.022823
     11.69820      1.33289      1.96512        -0.013391     -0.006883     -0.003305
     -1.90258      9.32780     11.67684         0.008826      0.031448     -0.014754
      0.01325      5.48720     11.82962        -0.015208     -0.010076     -0.022524
     -1.74388      7.00453      8.00007         0.021987      0.031200      0.026163
      1.94348      6.58920      7.88002         0.012223      0.006217     -0.008773
      6.87306      1.46284      6.89397        -0.076600     -0.007503     -0.023124
      4.90791     10.87816     13.11211         0.005302     -0.012725      0.005101
      6.81382      9.48356      2.16092         0.053848      0.009982      0.005788
     -4.80170     10.61737     12.67642         0.008114     -0.002556     -0.011852
      8.94036      2.55089      2.91208        -0.003647     -0.056825     -0.000932
      4.93879      5.39073      6.79123         0.003026      0.015557      0.007061
      4.84183      2.92754      3.13169        -0.039743     -0.029204     -0.024411
      1.97870      8.96700     11.22674         0.012511     -0.007395     -0.008422
      0.04779     10.42662      7.78277        -0.085085     -0.003073     -0.005049
      8.58636      4.94200      6.45584         0.061064      0.007631      0.070451
      0.12051      2.44024     12.48667        -0.056383     -0.005625     -0.009942
      2.14666      1.11539      1.62639         0.006833      0.011566     -0.003786
      6.93205      6.48794      2.76565        -0.008034      0.012781      0.007608
     11.37565      3.80116      2.32374        -0.007097     -0.016643      0.004572
     -2.30365     11.78459     12.02134         0.017833     -0.023189     -0.022004
     -2.08194      4.17751     12.19793        -0.014233     -0.048207      0.034650
     10.99579      4.38002      7.52328         0.105497      0.109476      0.104220
      4.37811      7.82462      6.97233         0.027102     -0.027365     -0.012653
      4.81283      0.24832      7.46101        -0.012575     -0.072301      0.038500
      4.29460      8.18269     12.30710         0.008776      0.010837      0.005556
      4.82263      8.05252      2.59559         0.006367     -0.030580      0.017146
      4.35070      0.20597      2.46973         0.037122      0.008764      0.024107
     -4.18882      7.63099      7.15125         0.052188     -0.026742      0.021878
      2.09880      3.89710     12.04022        -0.013444      0.001329     -0.005628
      2.51744      3.90831      2.32499        -0.042466      0.017755     -0.015408
      2.68420     11.60781     12.16566        -0.015667     -0.032071     -0.029696
      9.04877      7.74514      2.37797         0.005735      0.033158     -0.020850
      2.09534     11.69548      7.14175        -0.023929     -0.031181      0.023467
      2.51340      4.15630      7.60119         0.006981      0.003200     -0.021514
     -4.41495      8.15919     12.32867         0.000735      0.013925     -0.000261
      9.23504      0.08564      2.62445        -0.069581      0.060336      0.060601
     -0.06958      2.78036      2.10490         0.052465     -0.008615     -0.005594
      0.00097     10.94875     11.74226         0.016073     -0.001063     -0.005627
     -2.19501      6.58196     11.69537        -0.003544      0.004247     -0.021890
      0.12562      4.88459      7.65608        -0.034152     -0.001621     -0.004229
      2.28184      9.37138      7.90129        -0.023097      0.035318      0.011018
      4.65361      2.59697      6.82058         0.011649     -0.021911     -0.017179
      6.99978      9.10618     12.52110        -0.035171     -0.001649     -0.003439
      4.50417     10.35028      1.84211        -0.007629      0.019594     -0.018230
      2.44737      1.59158     12.74410         0.000391     -0.017140      0.002625
      9.13421      5.35594      2.95754         0.020960      0.007379      0.004759
      6.76893      7.07573      6.94812         0.039841     -0.009028      0.000447
      6.96355      1.00242      2.88576         0.035731      0.015858      0.014744
     -2.42795      9.51131      7.70030         0.032737      0.050868      0.014745
      2.46735      6.44365     11.69314         0.031137      0.037850     -0.001840
      4.48040      5.49923      2.88159         0.003746      0.019353     -0.012043
     11.24155      1.44860     12.56798         0.020441      0.024092     -0.007307
     -4.32702     10.50337      2.07055        -0.019224     -0.017395      0.003701
      9.31758      2.45589      6.94801        -0.031913     -0.044850     -0.027704
     -1.58128      2.92410      0.12067        -0.000155     -0.016624     -0.008182
     -1.57101     10.97774      9.80928         0.001592      0.001250     -0.028470
     -1.48043      4.93327      9.90780        -0.006493     -0.013045     -0.037536
      3.75590      7.69194      9.75723        -0.012096     -0.000986      0.028286
      5.23729      0.82883      5.08001        -0.002118     -0.002383     -0.040470
      5.41531      8.63493      0.25058         0.007144     -0.005829     -0.049033
     -3.16306     11.63386      0.16073        -0.018818     -0.006109      0.002355
     10.47282      3.78511      4.99960         0.015715     -0.007021     -0.035569
      5.38804      7.00721      4.89152        -0.007056     -0.016336      0.000551
     -3.50133      8.14345      9.64571         0.001062     -0.001647     -0.016591
      1.52200      4.91168      9.71426         0.002040      0.008447     -0.018213
      3.25790      4.20276      4.83761         0.012117      0.006911     -0.013355
     10.08075      0.31071     14.47428         0.007717      0.000948      0.017311
      8.49606      9.02489     14.51772        -0.002414      0.017263      0.023519
      8.54027      0.93767      4.82416         0.000308      0.000254     -0.248462
      1.66731     11.21543      9.53774        -0.008035      0.004876      0.026776
      1.54090      3.26082     14.38667        -0.003701     -0.003454      0.022503
      8.42079      7.08070      4.68180         0.008109      0.015339      0.030137
 -----------------------------------------------------------------------------------
    total drift:                               -0.307310      0.676201      0.240148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.22760154 eV

  energy  without entropy=    -1009.22760154  energy(sigma->0) =    -1009.22760154
 
 d Force = 0.7616260E-03[-0.134E-02, 0.287E-02]  d Energy =-0.1366872E-03 0.898E-03
 d Force = 0.1991333E+00[ 0.206E+00, 0.192E+00]  d Ewald  = 0.2582222E+00-0.591E-01


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


    POTLOK:  cpu time      2.2410: real time      2.2464


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


 stress matrix after NEB project (eV)
     -0.16796      0.37634      0.35078
      0.37443     -0.68174      0.10959
      0.35234      0.11214      0.26295
  FORCES: max atom, RMS     0.336577    0.066741
  FORCE total and by dimension    0.696797    0.320065
  Stress total and by dimension    1.056281    0.681736


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


    WAVPRE:  cpu time      0.0170: real time      0.0174
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45422.93 KBytes
  max/ min on nodes  :       1574.34        982.38

    ORTHCH:  cpu time      0.1593: real time      0.1597
    POTLOK:  cpu time      2.3116: real time      2.3170
    EDDIAG:  cpu time      0.4806: real time      0.4817
     LOOP+:  cpu time    100.5064: real time    100.7674


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.7296: real time      2.7360
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7368: real time      2.7433

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7702498E-04  (-0.1522238E-01)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375164 magnetization       0.0741338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67978.48122850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30525047
  PAW double counting   =     84573.76059264   -92008.36380120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.01563499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22752956 eV

  energy without entropy =    -1009.22752956  energy(sigma->0) =    -1009.22752956


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




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


    TRIAL :  cpu time      2.9336: real time      2.9425
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9344: real time      2.9437

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.4066887E-03  (-0.4066884E-03)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375164 magnetization       0.0741338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67978.48122850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30525047
  PAW double counting   =     84573.76059264   -92008.36380120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.01604168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22793625 eV

  energy without entropy =    -1009.22793625  energy(sigma->0) =    -1009.22793625


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




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


    TRIAL :  cpu time      2.3187: real time      2.3247
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3199: real time      2.3260

 eigenvalue-minimisations  :  2410
 total energy-change (2. order) :-0.3026846E-04  (-0.3026830E-04)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375164 magnetization       0.0741338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67978.48122850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30525047
  PAW double counting   =     84573.76059264   -92008.36380120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.01607195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22796651 eV

  energy without entropy =    -1009.22796651  energy(sigma->0) =    -1009.22796651


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




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


    TRIAL :  cpu time      1.8963: real time      1.9013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8975: real time      1.9026

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1992914E-05  (-0.1993737E-05)
 number of electron     770.9999996 magnetization       1.0000000
 augmentation part      164.3375164 magnetization       0.0741338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67978.48122850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30525047
  PAW double counting   =     84573.76059264   -92008.36380120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.01607394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22796851 eV

  energy without entropy =    -1009.22796851  energy(sigma->0) =    -1009.22796851


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6557: real time      1.6601
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8188

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.5672919E-06  (-0.5670079E-06)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3086353 magnetization       0.0742639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67978.48122850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30525047
  PAW double counting   =     84573.76059264   -92008.36380120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.01607451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22796907 eV

  energy without entropy =    -1009.22796907  energy(sigma->0) =    -1009.22796907


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8074: real time      1.8120
    TRIAL :  cpu time      1.9375: real time      1.9429
    CORREC:  cpu time      3.1615: real time      3.1699
    CHARGE:  cpu time      0.1731: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.5351: real time      7.5558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1526303E-03  (-0.1803024E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3082319 magnetization       0.0742533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67980.27197461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38777740
  PAW double counting   =     84574.17601279   -92008.02581914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.06110491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22781644 eV

  energy without entropy =    -1009.22781644  energy(sigma->0) =    -1009.22781644


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4849
    SETDIJ:  cpu time      1.8343: real time      1.8390
    TRIAL :  cpu time      1.8304: real time      1.8356
    CORREC:  cpu time      3.0925: real time      3.1011
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3871: real time      7.4072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2296118E-04  (-0.3547503E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3176030 magnetization       0.0743628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67980.06307193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37958970
  PAW double counting   =     84573.90803544   -92007.67920494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.34047970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22783941 eV

  energy without entropy =    -1009.22783941  energy(sigma->0) =    -1009.22783941


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7858: real time      1.7904
    TRIAL :  cpu time      1.8007: real time      1.8057
    CORREC:  cpu time      3.1408: real time      3.1492
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3308: real time      7.3506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229783E-04  (-0.1682887E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3155595 magnetization       0.0743381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67979.94541364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37388128
  PAW double counting   =     84573.39264990   -92007.53602577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.08024550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22786170 eV

  energy without entropy =    -1009.22786170  energy(sigma->0) =    -1009.22786170


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5050
    SETDIJ:  cpu time      1.8020: real time      1.8066
    TRIAL :  cpu time      1.8793: real time      1.8843
    CORREC:  cpu time      3.1074: real time      3.1159
    EDDIAG:  cpu time      0.4886: real time      0.4898
    CHARGE:  cpu time      0.1737: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      7.9552: real time      7.9788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9246316E-05  (-0.4340698E-05)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3144048 magnetization       0.0743303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16587592
  Ewald energy   TEWEN  =     -1482.87542550
  -Hartree energ DENC   =    -67979.81370130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36902222
  PAW double counting   =     84573.24987539   -92007.26780495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.33255433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22787095 eV

  energy without entropy =    -1009.22787095  energy(sigma->0) =    -1009.22787095


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


  average scaling for gradient   0.7184


 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 -86.8392       2 -53.8120       3 -54.2304       4 -54.2184       5 -53.7979
       6 -51.8400       7 -51.7875       8 -51.9448       9 -52.2462      10-105.9565
      11-105.8410      12-105.3889      13-105.8104      14-105.3023      15-105.9087
      16-104.9789      17-105.6452      18-105.4601      19-105.5223      20-105.6376
      21-105.3569      22-105.2790      23-105.5970      24 -84.8146      25 -85.4818
      26 -85.2091      27 -86.0005      28 -85.3450      29 -85.2999      30 -84.9095
      31 -85.2522      32 -86.0103      33 -85.4526      34 -84.8387      35 -85.2864
      36 -84.9772      37 -85.3563      38-125.2287      39-125.4852      40-126.1972
      41-123.5946      42-125.3958      43-126.7880      44-125.2052      45-125.5128
      46-125.2438      47-125.4862      48-125.4388      49-123.7900      50-123.9513
      51-126.8073      52-124.7148      53-125.5088      54-125.1555      55-126.2412
      56-124.9708      57-125.5325      58-125.3622      59-123.8811      60-125.3530
      61-126.6599      62-123.8260      63-126.1679      64-125.1184      65-123.7553
      66-126.1912      67-123.5974      68-125.3059      69-125.3700      70-126.6258
      71-125.3151      72-125.0168      73-125.4548      74-124.9701      75-125.4926
      76-125.3299      77-125.1313      78-125.8947      79-125.8618      80-125.0080
      81-125.5736      82-125.5817      83-125.4316      84-125.2202      85-125.4508
      86-125.1463      87-125.0174      88-124.9377      89-125.2223      90-125.1807
      91-125.3241      92-125.2492      93-126.6000      94-125.2012      95-123.8134
      96-125.8854      97-125.3798      98-125.2472      99-123.9395     100-126.3124
     101-123.7323     102-126.2703     103-123.8056     104-125.2753     105-125.2403
     106-126.5844     107-125.8881     108-125.3641     109-125.3144
 
 
 
 E-fermi :   1.2171     XC(G=0):  -6.4522     alpha+bet : -5.9296

 Fermi energy:         1.2170574007

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1838      1.00000
      2    -140.1650      1.00000
      3    -139.7574      1.00000
      4    -139.7480      1.00000
      5    -138.1803      1.00000
      6    -137.8796      1.00000
      7    -137.7746      1.00000
      8    -137.7229      1.00000
      9    -114.2426      1.00000
     10    -106.7808      1.00000
     11    -106.7333      1.00000
     12    -106.6645      1.00000
     13    -106.6345      1.00000
     14    -106.4706      1.00000
     15    -106.4618      1.00000
     16    -106.4218      1.00000
     17    -106.3480      1.00000
     18    -106.2840      1.00000
     19    -106.2129      1.00000
     20    -106.1800      1.00000
     21    -106.1255      1.00000
     22    -106.1008      1.00000
     23    -105.8021      1.00000
     24     -94.4304      1.00000
     25     -94.4182      1.00000
     26     -94.4139      1.00000
     27     -94.3973      1.00000
     28     -94.3586      1.00000
     29     -94.3374      1.00000
     30     -94.0015      1.00000
     31     -93.9904      1.00000
     32     -93.9891      1.00000
     33     -93.9769      1.00000
     34     -93.9373      1.00000
     35     -93.9261      1.00000
     36     -92.4292      1.00000
     37     -92.3946      1.00000
     38     -92.3648      1.00000
     39     -92.1262      1.00000
     40     -92.0858      1.00000
     41     -92.0740      1.00000
     42     -92.0288      1.00000
     43     -91.9700      1.00000
     44     -91.9696      1.00000
     45     -91.9684      1.00000
     46     -91.9272      1.00000
     47     -91.9150      1.00000
     48     -70.2062      1.00000
     49     -70.1730      1.00000
     50     -70.0521      1.00000
     51     -66.5201      1.00000
     52     -66.5090      1.00000
     53     -66.5006      1.00000
     54     -66.4754      1.00000
     55     -66.4601      1.00000
     56     -66.4514      1.00000
     57     -66.4058      1.00000
     58     -66.3981      1.00000
     59     -66.3771      1.00000
     60     -66.3747      1.00000
     61     -66.3680      1.00000
     62     -66.3471      1.00000
     63     -66.2240      1.00000
     64     -66.2180      1.00000
     65     -66.2091      1.00000
     66     -66.1923      1.00000
     67     -66.1730      1.00000
     68     -66.1632      1.00000
     69     -66.1631      1.00000
     70     -66.1605      1.00000
     71     -66.1144      1.00000
     72     -66.1071      1.00000
     73     -66.0780      1.00000
     74     -66.0437      1.00000
     75     -66.0370      1.00000
     76     -66.0187      1.00000
     77     -65.9839      1.00000
     78     -65.9688      1.00000
     79     -65.9503      1.00000
     80     -65.9351      1.00000
     81     -65.9139      1.00000
     82     -65.9063      1.00000
     83     -65.8860      1.00000
     84     -65.8778      1.00000
     85     -65.8613      1.00000
     86     -65.8601      1.00000
     87     -65.8375      1.00000
     88     -65.8170      1.00000
     89     -65.7935      1.00000
     90     -65.5683      1.00000
     91     -65.5256      1.00000
     92     -65.4979      1.00000
     93     -25.5962      1.00000
     94     -25.2605      1.00000
     95     -24.9155      1.00000
     96     -24.8890      1.00000
     97     -24.8683      1.00000
     98     -24.8079      1.00000
     99     -24.6479      1.00000
    100     -24.6051      1.00000
    101     -24.5624      1.00000
    102     -24.4929      1.00000
    103     -24.2576      1.00000
    104     -24.1911      1.00000
    105     -24.1251      1.00000
    106     -24.1023      1.00000
    107     -23.8398      1.00000
    108     -23.2854      1.00000
    109     -23.2047      1.00000
    110     -23.1058      1.00000
    111     -23.0809      1.00000
    112     -22.8533      1.00000
    113     -22.8292      1.00000
    114     -22.7980      1.00000
    115     -22.6113      1.00000
    116     -22.5968      1.00000
    117     -22.5266      1.00000
    118     -22.5067      1.00000
    119     -22.4987      1.00000
    120     -22.4396      1.00000
    121     -22.3126      1.00000
    122     -22.2663      1.00000
    123     -22.2585      1.00000
    124     -22.1945      1.00000
    125     -22.1846      1.00000
    126     -22.1735      1.00000
    127     -22.1646      1.00000
    128     -22.0883      1.00000
    129     -22.0736      1.00000
    130     -22.0551      1.00000
    131     -22.0433      1.00000
    132     -22.0190      1.00000
    133     -21.9946      1.00000
    134     -21.9828      1.00000
    135     -21.9476      1.00000
    136     -21.9136      1.00000
    137     -21.8961      1.00000
    138     -21.8737      1.00000
    139     -21.8644      1.00000
    140     -21.8444      1.00000
    141     -21.8271      1.00000
    142     -21.7962      1.00000
    143     -21.7886      1.00000
    144     -21.7594      1.00000
    145     -21.7423      1.00000
    146     -21.7069      1.00000
    147     -21.6859      1.00000
    148     -21.6658      1.00000
    149     -21.6511      1.00000
    150     -21.6303      1.00000
    151     -21.6048      1.00000
    152     -21.5706      1.00000
    153     -21.1551      1.00000
    154     -20.7340      1.00000
    155     -20.6383      1.00000
    156     -20.6151      1.00000
    157     -20.4047      1.00000
    158     -20.1028      1.00000
    159     -20.0355      1.00000
    160     -19.9946      1.00000
    161     -19.9490      1.00000
    162     -19.9025      1.00000
    163     -19.8575      1.00000
    164     -19.7579      1.00000
    165     -14.0158      1.00000
    166     -13.2432      1.00000
    167     -13.2037      1.00000
    168     -13.1216      1.00000
    169     -12.9268      1.00000
    170     -12.5424      1.00000
    171     -12.1436      1.00000
    172     -12.1030      1.00000
    173     -12.0653      1.00000
    174     -12.0243      1.00000
    175     -11.7408      1.00000
    176     -11.7153      1.00000
    177     -11.6795      1.00000
    178     -11.4350      1.00000
    179     -11.2999      1.00000
    180     -10.7508      1.00000
    181     -10.7203      1.00000
    182     -10.6852      1.00000
    183     -10.6505      1.00000
    184     -10.3970      1.00000
    185     -10.2446      1.00000
    186     -10.1838      1.00000
    187     -10.1073      1.00000
    188     -10.0949      1.00000
    189     -10.0385      1.00000
    190      -9.9779      1.00000
    191      -9.8858      1.00000
    192      -9.8327      1.00000
    193      -9.7598      1.00000
    194      -9.7152      1.00000
    195      -9.6140      1.00000
    196      -9.5908      1.00000
    197      -9.4773      1.00000
    198      -9.4348      1.00000
    199      -9.3608      1.00000
    200      -9.3146      1.00000
    201      -9.2672      1.00000
    202      -9.2145      1.00000
    203      -9.0924      1.00000
    204      -9.0693      1.00000
    205      -9.0241      1.00000
    206      -8.9698      1.00000
    207      -8.8991      1.00000
    208      -8.8506      1.00000
    209      -8.8196      1.00000
    210      -8.8082      1.00000
    211      -8.7812      1.00000
    212      -8.7768      1.00000
    213      -8.7305      1.00000
    214      -8.7009      1.00000
    215      -8.6445      1.00000
    216      -8.6015      1.00000
    217      -8.5343      1.00000
    218      -8.5103      1.00000
    219      -8.4610      1.00000
    220      -8.4070      1.00000
    221      -8.3811      1.00000
    222      -8.2815      1.00000
    223      -8.1975      1.00000
    224      -8.1565      1.00000
    225      -7.9136      1.00000
    226      -7.7428      1.00000
    227      -7.5947      1.00000
    228      -7.5283      1.00000
    229      -7.4452      1.00000
    230      -7.4174      1.00000
    231      -7.3748      1.00000
    232      -7.3014      1.00000
    233      -7.1137      1.00000
    234      -7.1075      1.00000
    235      -7.0440      1.00000
    236      -7.0155      1.00000
    237      -6.9690      1.00000
    238      -6.8964      1.00000
    239      -6.8564      1.00000
    240      -6.7975      1.00000
    241      -6.7838      1.00000
    242      -6.7122      1.00000
    243      -6.6595      1.00000
    244      -6.5954      1.00000
    245      -6.5539      1.00000
    246      -6.5461      1.00000
    247      -6.5150      1.00000
    248      -6.5002      1.00000
    249      -6.4596      1.00000
    250      -6.4384      1.00000
    251      -6.4257      1.00000
    252      -6.4058      1.00000
    253      -6.3871      1.00000
    254      -6.3744      1.00000
    255      -6.3484      1.00000
    256      -6.3087      1.00000
    257      -6.3030      1.00000
    258      -6.2577      1.00000
    259      -6.2293      1.00000
    260      -6.2075      1.00000
    261      -6.1647      1.00000
    262      -6.1611      1.00000
    263      -6.1431      1.00000
    264      -6.0738      1.00000
    265      -6.0260      1.00000
    266      -6.0067      1.00000
    267      -5.9275      1.00000
    268      -5.8894      1.00000
    269      -5.8248      1.00000
    270      -5.8041      1.00000
    271      -5.7884      1.00000
    272      -5.7715      1.00000
    273      -5.7322      1.00000
    274      -5.7190      1.00000
    275      -5.6920      1.00000
    276      -5.6586      1.00000
    277      -5.6257      1.00000
    278      -5.6190      1.00000
    279      -5.5297      1.00000
    280      -5.5117      1.00000
    281      -5.4897      1.00000
    282      -5.4342      1.00000
    283      -5.4205      1.00000
    284      -5.4016      1.00000
    285      -5.3576      1.00000
    286      -5.3276      1.00000
    287      -5.3119      1.00000
    288      -5.3026      1.00000
    289      -5.2803      1.00000
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    520       9.5090      0.00000
 Fermi energy:         1.2170574007

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1838      1.00000
      2    -140.1650      1.00000
      3    -139.7575      1.00000
      4    -139.7477      1.00000
      5    -138.1803      1.00000
      6    -137.8796      1.00000
      7    -137.7746      1.00000
      8    -137.7229      1.00000
      9    -114.1105      1.00000
     10    -106.7808      1.00000
     11    -106.7332      1.00000
     12    -106.6645      1.00000
     13    -106.6345      1.00000
     14    -106.4706      1.00000
     15    -106.4618      1.00000
     16    -106.4218      1.00000
     17    -106.3481      1.00000
     18    -106.2841      1.00000
     19    -106.2129      1.00000
     20    -106.1800      1.00000
     21    -106.1255      1.00000
     22    -106.1007      1.00000
     23    -105.8021      1.00000
     24     -94.4304      1.00000
     25     -94.4181      1.00000
     26     -94.4138      1.00000
     27     -94.3973      1.00000
     28     -94.3587      1.00000
     29     -94.3374      1.00000
     30     -94.0015      1.00000
     31     -93.9905      1.00000
     32     -93.9891      1.00000
     33     -93.9771      1.00000
     34     -93.9373      1.00000
     35     -93.9263      1.00000
     36     -92.4292      1.00000
     37     -92.3949      1.00000
     38     -92.3649      1.00000
     39     -92.1262      1.00000
     40     -92.0858      1.00000
     41     -92.0740      1.00000
     42     -92.0288      1.00000
     43     -91.9700      1.00000
     44     -91.9695      1.00000
     45     -91.9685      1.00000
     46     -91.9275      1.00000
     47     -91.9151      1.00000
     48     -70.0336      1.00000
     49     -70.0146      1.00000
     50     -69.9539      1.00000
     51     -66.5201      1.00000
     52     -66.5090      1.00000
     53     -66.5006      1.00000
     54     -66.4754      1.00000
     55     -66.4600      1.00000
     56     -66.4514      1.00000
     57     -66.4058      1.00000
     58     -66.3981      1.00000
     59     -66.3771      1.00000
     60     -66.3746      1.00000
     61     -66.3680      1.00000
     62     -66.3471      1.00000
     63     -66.2240      1.00000
     64     -66.2180      1.00000
     65     -66.2091      1.00000
     66     -66.1923      1.00000
     67     -66.1731      1.00000
     68     -66.1632      1.00000
     69     -66.1631      1.00000
     70     -66.1605      1.00000
     71     -66.1144      1.00000
     72     -66.1072      1.00000
     73     -66.0780      1.00000
     74     -66.0439      1.00000
     75     -66.0371      1.00000
     76     -66.0187      1.00000
     77     -65.9840      1.00000
     78     -65.9688      1.00000
     79     -65.9503      1.00000
     80     -65.9351      1.00000
     81     -65.9139      1.00000
     82     -65.9063      1.00000
     83     -65.8860      1.00000
     84     -65.8778      1.00000
     85     -65.8613      1.00000
     86     -65.8597      1.00000
     87     -65.8370      1.00000
     88     -65.8170      1.00000
     89     -65.7935      1.00000
     90     -65.5682      1.00000
     91     -65.5256      1.00000
     92     -65.4978      1.00000
     93     -25.5918      1.00000
     94     -25.2563      1.00000
     95     -24.9132      1.00000
     96     -24.8881      1.00000
     97     -24.8668      1.00000
     98     -24.8013      1.00000
     99     -24.6456      1.00000
    100     -24.6047      1.00000
    101     -24.5587      1.00000
    102     -24.4926      1.00000
    103     -24.2575      1.00000
    104     -24.1910      1.00000
    105     -24.1250      1.00000
    106     -24.1022      1.00000
    107     -23.8345      1.00000
    108     -23.2787      1.00000
    109     -23.1997      1.00000
    110     -23.1022      1.00000
    111     -23.0807      1.00000
    112     -22.8446      1.00000
    113     -22.8243      1.00000
    114     -22.7920      1.00000
    115     -22.6109      1.00000
    116     -22.5857      1.00000
    117     -22.5228      1.00000
    118     -22.5040      1.00000
    119     -22.4938      1.00000
    120     -22.4392      1.00000
    121     -22.3113      1.00000
    122     -22.2616      1.00000
    123     -22.2484      1.00000
    124     -22.1943      1.00000
    125     -22.1783      1.00000
    126     -22.1724      1.00000
    127     -22.1574      1.00000
    128     -22.0852      1.00000
    129     -22.0726      1.00000
    130     -22.0528      1.00000
    131     -22.0394      1.00000
    132     -22.0178      1.00000
    133     -21.9939      1.00000
    134     -21.9768      1.00000
    135     -21.9475      1.00000
    136     -21.9127      1.00000
    137     -21.8940      1.00000
    138     -21.8717      1.00000
    139     -21.8631      1.00000
    140     -21.8388      1.00000
    141     -21.8262      1.00000
    142     -21.7958      1.00000
    143     -21.7884      1.00000
    144     -21.7592      1.00000
    145     -21.7416      1.00000
    146     -21.7067      1.00000
    147     -21.6858      1.00000
    148     -21.6657      1.00000
    149     -21.6508      1.00000
    150     -21.6299      1.00000
    151     -21.6046      1.00000
    152     -21.5703      1.00000
    153     -21.0864      1.00000
    154     -20.7340      1.00000
    155     -20.6219      1.00000
    156     -20.6126      1.00000
    157     -20.3675      1.00000
    158     -20.0969      1.00000
    159     -20.0355      1.00000
    160     -19.9945      1.00000
    161     -19.9282      1.00000
    162     -19.9002      1.00000
    163     -19.8429      1.00000
    164     -19.7569      1.00000
    165     -14.0130      1.00000
    166     -13.2417      1.00000
    167     -13.2021      1.00000
    168     -13.1197      1.00000
    169     -12.9232      1.00000
    170     -12.5400      1.00000
    171     -12.1416      1.00000
    172     -12.1008      1.00000
    173     -12.0650      1.00000
    174     -12.0234      1.00000
    175     -11.7387      1.00000
    176     -11.7150      1.00000
    177     -11.6787      1.00000
    178     -11.4343      1.00000
    179     -11.2995      1.00000
    180     -10.7486      1.00000
    181     -10.7187      1.00000
    182     -10.6827      1.00000
    183     -10.6479      1.00000
    184     -10.3944      1.00000
    185     -10.2420      1.00000
    186     -10.1807      1.00000
    187     -10.1064      1.00000
    188     -10.0922      1.00000
    189     -10.0371      1.00000
    190      -9.9759      1.00000
    191      -9.8839      1.00000
    192      -9.8308      1.00000
    193      -9.7572      1.00000
    194      -9.7133      1.00000
    195      -9.6110      1.00000
    196      -9.5895      1.00000
    197      -9.4757      1.00000
    198      -9.4335      1.00000
    199      -9.3577      1.00000
    200      -9.3123      1.00000
    201      -9.2642      1.00000
    202      -9.2126      1.00000
    203      -9.0889      1.00000
    204      -9.0682      1.00000
    205      -9.0230      1.00000
    206      -8.9679      1.00000
    207      -8.8981      1.00000
    208      -8.8489      1.00000
    209      -8.8192      1.00000
    210      -8.8074      1.00000
    211      -8.7798      1.00000
    212      -8.7758      1.00000
    213      -8.7289      1.00000
    214      -8.6995      1.00000
    215      -8.6431      1.00000
    216      -8.6003      1.00000
    217      -8.5335      1.00000
    218      -8.5079      1.00000
    219      -8.4602      1.00000
    220      -8.4064      1.00000
    221      -8.3807      1.00000
    222      -8.2794      1.00000
    223      -8.1974      1.00000
    224      -8.1552      1.00000
    225      -7.9015      1.00000
    226      -7.7223      1.00000
    227      -7.5941      1.00000
    228      -7.5163      1.00000
    229      -7.4429      1.00000
    230      -7.4115      1.00000
    231      -7.3666      1.00000
    232      -7.2898      1.00000
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    234      -7.1050      1.00000
    235      -7.0319      1.00000
    236      -7.0114      1.00000
    237      -6.9644      1.00000
    238      -6.8848      1.00000
    239      -6.8454      1.00000
    240      -6.7936      1.00000
    241      -6.7679      1.00000
    242      -6.7088      1.00000
    243      -6.6571      1.00000
    244      -6.5930      1.00000
    245      -6.5458      1.00000
    246      -6.5421      1.00000
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    248      -6.4939      1.00000
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    250      -6.4366      1.00000
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    252      -6.4024      1.00000
    253      -6.3828      1.00000
    254      -6.3716      1.00000
    255      -6.3449      1.00000
    256      -6.3074      1.00000
    257      -6.2969      1.00000
    258      -6.2539      1.00000
    259      -6.2226      1.00000
    260      -6.2003      1.00000
    261      -6.1620      1.00000
    262      -6.1566      1.00000
    263      -6.1393      1.00000
    264      -6.0632      1.00000
    265      -6.0246      1.00000
    266      -6.0047      1.00000
    267      -5.9212      1.00000
    268      -5.8752      1.00000
    269      -5.8180      1.00000
    270      -5.8016      1.00000
    271      -5.7800      1.00000
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    275      -5.6565      1.00000
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    280      -5.5029      1.00000
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    358      -3.5717      1.00000
    359      -3.5113      1.00000
    360      -3.4461      1.00000
    361      -3.4281      1.00000
    362      -3.3992      1.00000
    363      -3.3464      1.00000
    364      -3.3140      1.00000
    365      -3.3010      1.00000
    366      -3.2725      1.00000
    367      -3.2563      1.00000
    368      -3.2363      1.00000
    369      -3.1729      1.00000
    370      -2.9710      1.00000
    371      -2.8594      1.00000
    372      -2.8571      1.00000
    373      -2.7774      1.00000
    374      -2.7685      1.00000
    375      -2.7366      1.00000
    376      -2.7016      1.00000
    377      -2.6766      1.00000
    378      -2.6090      1.00000
    379      -2.4287      1.00000
    380      -2.3440      1.00000
    381      -0.6321      1.00000
    382      -0.6263      1.00000
    383      -0.5780      1.00000
    384      -0.4356      1.00000
    385      -0.2263      1.00000
    386       2.0238      0.00000
    387       3.4949      0.00000
    388       4.0605      0.00000
    389       4.2060      0.00000
    390       4.5569      0.00000
    391       4.6254      0.00000
    392       4.7221      0.00000
    393       4.7706      0.00000
    394       4.9413      0.00000
    395       5.1207      0.00000
    396       5.1930      0.00000
    397       5.3393      0.00000
    398       5.4465      0.00000
    399       5.4951      0.00000
    400       5.5401      0.00000
    401       5.5667      0.00000
    402       5.5975      0.00000
    403       5.6570      0.00000
    404       5.6671      0.00000
    405       5.7527      0.00000
    406       5.7590      0.00000
    407       5.8858      0.00000
    408       5.9739      0.00000
    409       6.0460      0.00000
    410       6.1106      0.00000
    411       6.2357      0.00000
    412       6.2930      0.00000
    413       6.3463      0.00000
    414       6.3682      0.00000
    415       6.4069      0.00000
    416       6.4581      0.00000
    417       6.5458      0.00000
    418       6.5635      0.00000
    419       6.6214      0.00000
    420       6.6244      0.00000
    421       6.6597      0.00000
    422       6.6715      0.00000
    423       6.7273      0.00000
    424       6.7560      0.00000
    425       6.8088      0.00000
    426       6.8395      0.00000
    427       6.8691      0.00000
    428       6.9005      0.00000
    429       6.9221      0.00000
    430       6.9287      0.00000
    431       6.9402      0.00000
    432       6.9859      0.00000
    433       7.0097      0.00000
    434       7.0277      0.00000
    435       7.0494      0.00000
    436       7.0894      0.00000
    437       7.1185      0.00000
    438       7.1253      0.00000
    439       7.1659      0.00000
    440       7.1924      0.00000
    441       7.2003      0.00000
    442       7.2269      0.00000
    443       7.2679      0.00000
    444       7.2911      0.00000
    445       7.3477      0.00000
    446       7.3659      0.00000
    447       7.3961      0.00000
    448       7.4156      0.00000
    449       7.5031      0.00000
    450       7.5260      0.00000
    451       7.5364      0.00000
    452       7.5657      0.00000
    453       7.5810      0.00000
    454       7.5913      0.00000
    455       7.6423      0.00000
    456       7.6681      0.00000
    457       7.6815      0.00000
    458       7.7146      0.00000
    459       7.7234      0.00000
    460       7.7338      0.00000
    461       7.7439      0.00000
    462       7.7837      0.00000
    463       7.8050      0.00000
    464       7.8198      0.00000
    465       7.8346      0.00000
    466       7.8690      0.00000
    467       7.8911      0.00000
    468       7.9258      0.00000
    469       7.9560      0.00000
    470       7.9669      0.00000
    471       7.9917      0.00000
    472       8.0141      0.00000
    473       8.0555      0.00000
    474       8.0955      0.00000
    475       8.1229      0.00000
    476       8.1567      0.00000
    477       8.1798      0.00000
    478       8.2056      0.00000
    479       8.2265      0.00000
    480       8.2348      0.00000
    481       8.2682      0.00000
    482       8.2769      0.00000
    483       8.3422      0.00000
    484       8.3711      0.00000
    485       8.4181      0.00000
    486       8.4386      0.00000
    487       8.4608      0.00000
    488       8.4886      0.00000
    489       8.5492      0.00000
    490       8.5906      0.00000
    491       8.6259      0.00000
    492       8.6329      0.00000
    493       8.6656      0.00000
    494       8.6931      0.00000
    495       8.7407      0.00000
    496       8.7520      0.00000
    497       8.7603      0.00000
    498       8.7935      0.00000
    499       8.8551      0.00000
    500       8.8618      0.00000
    501       8.9313      0.00000
    502       8.9376      0.00000
    503       8.9696      0.00000
    504       8.9815      0.00000
    505       9.0068      0.00000
    506       9.0592      0.00000
    507       9.0983      0.00000
    508       9.1070      0.00000
    509       9.1543      0.00000
    510       9.1782      0.00000
    511       9.2127      0.00000
    512       9.2460      0.00000
    513       9.2616      0.00000
    514       9.2910      0.00000
    515       9.3207      0.00000
    516       9.3334      0.00000
    517       9.4048      0.00000
    518       9.4190      0.00000
    519       9.4474      0.00000
    520       9.5134      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.918  16.113 -16.337  -0.004   0.018  -0.000  -0.005   0.015
 16.113   3.725  -6.565   0.005   0.004   0.006   0.006   0.005
-16.337  -6.565  15.465  -0.006  -0.005  -0.007   0.001  -0.001
 -0.004   0.005  -0.006 -73.487   0.018   0.041 -64.066   0.016
  0.018   0.004  -0.005   0.018 -73.384  -0.011   0.016 -63.980
 -0.000   0.006  -0.007   0.041  -0.011 -73.416   0.036  -0.008
 -0.005   0.006   0.001 -64.066   0.016   0.036 -55.907   0.014
  0.015   0.005  -0.001   0.016 -63.980  -0.008   0.014 -55.834
 -0.001   0.006  -0.003   0.036  -0.008 -64.005   0.031  -0.006
 -0.025  -0.011   0.040   8.425   0.003   0.013   4.881  -0.002
 -0.019  -0.016   0.042   0.003   8.484  -0.013  -0.002   4.930
 -0.023  -0.012   0.029   0.013  -0.013   8.464   0.007  -0.019
  0.047  -0.004   0.026  -0.005  -0.001  -0.009  -0.003   0.001
  0.022   0.000   0.023   0.007  -0.012  -0.001   0.008  -0.008
  0.042  -0.009   0.019   0.004   0.010   0.001   0.003   0.010
 -0.008   0.008   0.026  -0.001  -0.007   0.008   0.001  -0.004
  0.039  -0.007   0.020   0.009   0.000  -0.005   0.009   0.001
 -0.024   0.009  -0.049   0.011   0.010   0.019   0.010   0.007
 -0.002   0.006  -0.047   0.002   0.018   0.010   0.003   0.017
 -0.038   0.009  -0.006  -0.003  -0.002   0.000  -0.004   0.000
  0.034   0.004  -0.069   0.010   0.019   0.010   0.007   0.017
 -0.030   0.008  -0.022  -0.004   0.004   0.008  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.030  -0.018  -0.015
 -0.011  -0.021   0.012  -0.015  -0.026  -0.015  -0.016  -0.026
  0.033  -0.005   0.006   0.004  -0.013   0.001   0.004  -0.014
 -0.048  -0.030   0.010  -0.015  -0.031  -0.029  -0.015  -0.031
  0.024  -0.009   0.007   0.004  -0.007  -0.014   0.003  -0.007
  0.005   0.001  -0.015   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.004   0.001   0.000   0.001  -0.000
  0.003  -0.000  -0.009   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.014  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.009   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.014   0.000   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.002   0.004   0.003   0.010  -0.031  -0.000   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.885  16.074 -16.335   0.005   0.037   0.017   0.005   0.033
 16.074   3.747  -6.501   0.001  -0.006  -0.003   0.000  -0.006
-16.335  -6.501  15.852   0.021   0.036   0.033   0.012   0.023
  0.005   0.001   0.021 -73.351   0.004   0.015 -63.959   0.009
  0.037  -0.006   0.036   0.004 -73.307  -0.007   0.009 -63.914
  0.017  -0.003   0.033   0.015  -0.007 -73.333   0.019   0.003
  0.005   0.000   0.012 -63.959   0.009   0.019 -55.820   0.013
  0.033  -0.006   0.023   0.009 -63.914   0.003   0.013 -55.776
  0.016  -0.004   0.018   0.019   0.003 -63.937   0.021   0.009
  0.006  -0.001  -0.026   8.517  -0.060  -0.054   4.972  -0.067
  0.032   0.001  -0.030  -0.060   8.463  -0.088  -0.067   4.911
  0.024   0.003  -0.045  -0.054  -0.088   8.464  -0.061  -0.098
  0.020   0.029  -0.038   0.002   0.010   0.001  -0.001   0.009
  0.009   0.031  -0.039   0.015  -0.002   0.010   0.011  -0.003
  0.022   0.009  -0.017   0.008   0.014   0.005   0.008   0.010
  0.001   0.045  -0.053   0.010   0.008   0.024   0.009   0.005
  0.011   0.014  -0.020   0.017   0.005  -0.002   0.017   0.004
  0.030  -0.014  -0.066  -0.005  -0.008   0.000  -0.006  -0.005
  0.041  -0.016  -0.070  -0.015  -0.001  -0.008  -0.014  -0.000
 -0.004  -0.004  -0.014  -0.007  -0.016  -0.002  -0.005  -0.015
  0.070  -0.024  -0.109  -0.008  -0.011  -0.020  -0.005  -0.009
  0.013  -0.007  -0.029  -0.010  -0.002  -0.003  -0.008  -0.002
 -0.079  -0.040   0.020   0.028   0.008   0.017   0.028   0.007
 -0.089  -0.041   0.021   0.034   0.022   0.008   0.032   0.021
 -0.018  -0.013   0.009  -0.003   0.036  -0.011  -0.003   0.034
 -0.134  -0.060   0.031   0.008   0.037   0.037   0.007   0.036
 -0.037  -0.019   0.008  -0.010   0.002   0.028  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.011   0.007
  0.002   0.003   0.006   0.027   0.033   0.030   0.019   0.024
 -0.000   0.001   0.006   0.014   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.003  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.034   0.015   0.003   0.024
  0.002   0.001   0.000  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.030  -0.031  -0.052  -0.032  -0.030
 -0.007   0.005  -0.005  -0.041  -0.076  -0.066  -0.049  -0.078
 -0.001   0.004  -0.002  -0.032  -0.047  -0.022  -0.033  -0.052
  0.003  -0.001   0.003   0.017  -0.001   0.025   0.021  -0.003
 -0.003   0.004  -0.003  -0.022  -0.052  -0.044  -0.019  -0.061
 -0.004   0.000  -0.002  -0.010  -0.033  -0.030  -0.003  -0.034
  0.002   0.000   0.001   0.016   0.005  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.230  -0.001   0.116   0.080   0.045  -0.125  -0.086  -0.048   0.004   0.004   0.003  -0.155  -0.156  -0.046  -0.223
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.286   0.270   0.288  -0.320  -0.288  -0.309   0.011   0.007   0.008   0.020   0.027  -0.012   0.047
  0.001   0.080  -0.002   0.270   2.439   0.368  -0.288  -0.482  -0.392   0.007   0.015   0.010   0.031   0.036   0.019   0.043
  0.001   0.045  -0.002   0.288   0.368   2.493  -0.309  -0.392  -0.541   0.008   0.010   0.016   0.072   0.045   0.008   0.083
 -0.000  -0.125   0.001  -0.320  -0.288  -0.309   0.361   0.307   0.330  -0.009  -0.008  -0.009  -0.022  -0.029   0.013  -0.051
 -0.001  -0.086   0.002  -0.288  -0.482  -0.392   0.307   0.533   0.418  -0.008  -0.014  -0.011  -0.034  -0.039  -0.021  -0.047
 -0.001  -0.048   0.002  -0.309  -0.392  -0.541   0.330   0.418   0.598  -0.009  -0.011  -0.016  -0.079  -0.049  -0.009  -0.090
 -0.000   0.004  -0.000   0.011   0.007   0.008  -0.009  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.007   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.155   0.000   0.020   0.031   0.072  -0.022  -0.034  -0.079   0.000   0.001   0.002   1.963  -0.033  -0.017  -0.038
 -0.001  -0.156   0.000   0.027   0.036   0.045  -0.029  -0.039  -0.049   0.000   0.001   0.002  -0.033   1.972  -0.012  -0.038
 -0.000  -0.046  -0.000  -0.012   0.019   0.008   0.013  -0.021  -0.009   0.000   0.000   0.001  -0.017  -0.012   1.998  -0.016
 -0.001  -0.223   0.000   0.047   0.043   0.083  -0.051  -0.047  -0.090   0.002   0.001   0.002  -0.038  -0.038  -0.016   1.950
 -0.000  -0.069   0.000   0.024   0.023  -0.000  -0.026  -0.025   0.001   0.002   0.001  -0.000  -0.016  -0.014  -0.010  -0.018
 -0.000   0.010   0.000  -0.021  -0.021  -0.026   0.023   0.022   0.028  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
 -0.000  -0.006   0.000  -0.002  -0.011  -0.002   0.002   0.013   0.002  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.039  -0.038   0.025   0.042   0.042  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.001   0.000  -0.006  -0.010  -0.017   0.006   0.011   0.019  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.008  -0.008  -0.013   0.007   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.020  -0.021   0.014   0.017   0.018  -0.000  -0.000  -0.000   0.003   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.014  -0.007  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.654  -0.001   0.281   0.315   0.328  -0.306  -0.343  -0.357   0.009   0.010   0.010   0.133   0.134   0.070   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.281  -0.001   0.119   0.113   0.119  -0.126  -0.127  -0.133   0.004   0.003   0.003   0.078   0.077  -0.005   0.045
  0.001   0.315  -0.001   0.113   0.142   0.134  -0.127  -0.158  -0.151   0.003   0.004   0.004   0.041   0.074   0.069   0.099
  0.001   0.328  -0.001   0.119   0.134   0.155  -0.133  -0.151  -0.171   0.003   0.004   0.005   0.077   0.042  -0.001   0.100
 -0.000  -0.306   0.001  -0.126  -0.127  -0.133   0.134   0.143   0.150  -0.004  -0.004  -0.004  -0.085  -0.084   0.005  -0.049
 -0.001  -0.343   0.001  -0.127  -0.158  -0.151   0.143   0.176   0.170  -0.004  -0.005  -0.005  -0.045  -0.081  -0.075  -0.108
 -0.001  -0.357   0.001  -0.133  -0.151  -0.171   0.150   0.170   0.188  -0.004  -0.005  -0.005  -0.084  -0.046   0.001  -0.109
  0.000   0.009  -0.000   0.004   0.003   0.003  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.003   0.004   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.133  -0.001   0.078   0.041   0.077  -0.085  -0.045  -0.084   0.003   0.001   0.003   0.019   0.024   0.014   0.033
  0.000   0.134  -0.001   0.077   0.074   0.042  -0.084  -0.081  -0.046   0.003   0.003   0.001   0.024   0.021   0.012   0.033
  0.000   0.070  -0.001  -0.005   0.069  -0.001   0.005  -0.075   0.001  -0.000   0.003  -0.000   0.014   0.012   0.001   0.016
  0.001   0.181  -0.001   0.045   0.099   0.100  -0.049  -0.108  -0.109   0.002   0.004   0.004   0.033   0.033   0.016   0.041
  0.000   0.078  -0.001  -0.018   0.026   0.068   0.019  -0.029  -0.074  -0.001   0.001   0.003   0.014   0.015   0.007   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.003
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.003  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.001   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2969: real time      0.2979
    STRESS:  cpu time      2.9062: real time      2.9138
    FORCOR:  cpu time      0.4400: real time      0.4413
    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   965.16588   965.16588   965.16588
  Ewald     153.98764  1923.86424 -3561.06688  1615.03211  -747.14242  1658.38799
  Hartree 23267.60909 24859.78662 19852.44712  1455.39165  -725.56026  1522.98199
  E(xc)   -4580.84636 -4580.97512 -4580.04376     0.36267    -0.12816     0.24968
  Local  -38779.67696-42146.50726-31651.19068 -3069.16761  1479.62594 -3174.75682
  n-local   426.00079   430.68971   416.99103    -3.38855     8.40500     1.00249
  augment  3760.16698  3760.46505  3762.33871     0.46423    -1.30476    -0.97021
  Kinetic 14786.17345 14785.48812 14794.38484     1.72735   -13.78063    -6.51107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.41951    -2.02276    -0.97374     0.42185     0.11470     0.38405
  in kB      -0.95895    -1.36648    -0.65782     0.28498     0.07749     0.25945
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.65
      direct lattice vectors                 reciprocal lattice vectors
    13.724885314  0.055775162  0.013698051     0.072690227  0.041939424 -0.000307355
    -6.818891807 11.818976815  0.046473585    -0.000342618  0.084413686 -0.000423280
     0.019430550  0.073221558 14.586657116    -0.000067170 -0.000308329  0.068557441

  length of vectors
    13.725005479 13.645059847 14.586853834     0.083921862  0.084415443  0.068558167


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.381E+03 0.115E+03 0.148E+03   -.384E+03 -.120E+03 -.151E+03   0.368E+01 0.478E+01 0.359E+01
   -.201E+03 0.161E+03 -.205E+03   0.204E+03 -.155E+03 0.207E+03   -.343E+01 -.613E+01 -.187E+01
   -.335E+03 0.376E+03 -.235E+03   0.339E+03 -.370E+03 0.237E+03   -.423E+01 -.599E+01 -.175E+01
   0.261E+03 -.128E+03 0.980E+02   -.266E+03 0.121E+03 -.100E+03   0.523E+01 0.723E+01 0.231E+01
   0.304E+03 -.289E+03 0.299E+03   -.309E+03 0.283E+03 -.301E+03   0.444E+01 0.635E+01 0.214E+01
   0.240E+03 -.177E+03 0.182E+03   -.241E+03 0.169E+03 -.179E+03   0.123E+01 0.775E+01 -.297E+01
   0.427E+03 -.110E+03 0.303E+03   -.430E+03 0.104E+03 -.302E+03   0.339E+01 0.603E+01 -.959E+00
   -.285E+03 0.924E+02 -.259E+03   0.288E+03 -.869E+02 0.257E+03   -.285E+01 -.552E+01 0.243E+01
   -.564E+03 0.148E+03 -.403E+03   0.570E+03 -.144E+03 0.400E+03   -.612E+01 -.457E+01 0.295E+01
   -.178E+03 -.135E+03 0.115E+03   0.178E+03 0.133E+03 -.114E+03   0.646E+00 0.156E+01 -.752E+00
   0.263E+03 -.484E+02 0.150E+03   -.263E+03 0.476E+02 -.149E+03   -.373E+00 0.760E+00 -.816E+00
   -.504E+02 0.187E+03 0.149E+03   0.466E+02 -.190E+03 -.152E+03   0.379E+01 0.306E+01 0.352E+01
   -.285E+03 0.493E+01 -.107E+03   0.285E+03 -.423E+01 0.105E+03   0.972E-01 -.675E+00 0.135E+01
   0.866E+02 -.165E+03 -.897E+02   -.828E+02 0.170E+03 0.938E+02   -.380E+01 -.507E+01 -.403E+01
   0.164E+03 0.163E+03 -.655E+02   -.164E+03 -.162E+03 0.650E+02   -.245E+00 -.138E+01 0.413E+00
   -.115E+03 0.288E+03 0.148E+03   0.109E+03 -.283E+03 -.149E+03   0.543E+01 -.474E+01 0.148E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.402E+01 0.317E+01 -.821E+01
   -.429E+03 -.148E+03 0.411E+03   0.433E+03 0.146E+03 -.405E+03   -.360E+01 0.154E+01 -.621E+01
   0.802E+02 0.431E+03 0.294E+03   -.832E+02 -.424E+03 -.298E+03   0.295E+01 -.770E+01 0.329E+01
   -.173E+02 -.316E+03 -.250E+03   0.189E+02 0.308E+03 0.251E+03   -.161E+01 0.824E+01 -.120E+01
   0.220E+03 0.147E+03 -.287E+03   -.222E+03 -.147E+03 0.280E+03   0.285E+01 -.831E+00 0.746E+01
   -.512E+02 -.519E+03 -.307E+03   0.559E+02 0.521E+03 0.309E+03   -.467E+01 -.125E+01 -.189E+01
   0.387E+03 0.177E+03 -.296E+03   -.390E+03 -.174E+03 0.288E+03   0.320E+01 -.292E+01 0.836E+01
   -.358E+02 -.986E+02 -.560E+02   0.362E+02 0.991E+02 0.564E+02   -.430E+00 -.481E+00 -.446E+00
   -.147E+02 -.123E+03 -.127E+03   0.150E+02 0.121E+03 0.132E+03   -.365E+00 0.145E+01 -.471E+01
   0.135E+03 0.361E+02 -.109E+03   -.139E+03 -.366E+02 0.107E+03   0.352E+01 0.535E+00 0.248E+01
   0.184E+03 0.840E+02 -.958E+02   -.187E+03 -.820E+02 0.922E+02   0.259E+01 -.192E+01 0.380E+01
   0.115E+03 -.193E+02 -.400E+02   -.113E+03 0.211E+02 0.374E+02   -.179E+01 -.194E+01 0.275E+01
   0.402E+02 -.210E+03 -.132E+03   -.396E+02 0.209E+03 0.136E+03   -.606E+00 0.638E+00 -.438E+01
   -.830E+02 0.764E+02 -.561E+02   0.829E+02 -.760E+02 0.563E+02   0.326E-01 -.424E+00 -.282E+00
   0.253E+02 0.135E+03 0.868E+02   -.259E+02 -.135E+03 -.910E+02   0.665E+00 -.668E+00 0.447E+01
   -.138E+03 -.261E+01 0.502E+02   0.141E+03 0.108E+01 -.465E+02   -.243E+01 0.161E+01 -.401E+01
   -.547E+01 0.196E+03 0.161E+03   0.507E+01 -.195E+03 -.166E+03   0.449E+00 -.110E+01 0.496E+01
   0.169E+02 0.971E+02 0.837E+02   -.171E+02 -.976E+02 -.838E+02   0.240E+00 0.515E+00 0.125E+00
   -.179E+03 -.106E+03 0.166E+03   0.182E+03 0.107E+03 -.164E+03   -.348E+01 -.100E+01 -.213E+01
   0.899E+02 -.637E+02 0.813E+02   -.894E+02 0.634E+02 -.811E+02   -.513E+00 0.317E+00 -.235E+00
   -.106E+03 0.432E+01 0.615E+02   0.104E+03 -.638E+01 -.587E+02   0.192E+01 0.220E+01 -.300E+01
   -.178E+03 0.253E+02 -.203E+03   0.180E+03 -.491E+02 0.220E+03   -.142E+01 0.239E+02 -.165E+02
   -.138E+03 0.672E+01 -.297E+03   0.139E+03 -.353E+02 0.312E+03   -.983E+00 0.287E+02 -.159E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.149E+03 0.358E+03   -.792E+01 -.123E+02 -.256E+02
   -.288E+03 -.404E+02 0.207E+03   0.311E+03 0.433E+02 -.213E+03   -.231E+02 -.284E+01 0.590E+01
   0.163E+03 -.133E+02 0.237E+03   -.166E+03 0.409E+02 -.251E+03   0.378E+01 -.276E+02 0.134E+02
   0.177E+03 -.976E+01 -.351E+03   -.167E+03 0.196E+02 0.374E+03   -.104E+02 -.985E+01 -.237E+02
   -.803E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.275E+02 0.991E+01 0.893E+00
   0.498E+02 -.220E+03 -.250E+03   -.293E+02 0.235E+03 0.273E+03   -.205E+02 -.151E+02 -.225E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.240E+01 -.245E+02 0.162E+02
   0.503E+02 0.711E+02 0.398E+03   -.479E+02 -.446E+02 -.416E+03   -.235E+01 -.266E+02 0.178E+02
   -.271E+02 -.586E+02 -.344E+03   0.297E+02 0.319E+02 0.360E+03   -.266E+01 0.269E+02 -.160E+02
   -.963E+02 0.733E+02 0.323E+03   0.113E+03 -.726E+02 -.331E+03   -.167E+02 -.730E+00 0.779E+01
   0.210E+03 -.124E+02 -.172E+03   -.230E+03 0.978E+01 0.172E+03   0.196E+02 0.261E+01 -.583E+00
   -.153E+03 0.168E+03 0.242E+03   0.143E+03 -.182E+03 -.263E+03   0.103E+02 0.142E+02 0.213E+02
   0.185E+02 -.130E+03 -.408E+03   -.349E+02 0.131E+03 0.414E+03   0.165E+02 -.866E+00 -.675E+01
   -.491E+02 0.197E+03 0.267E+03   0.281E+02 -.212E+03 -.289E+03   0.209E+02 0.155E+02 0.218E+02
   0.724E+02 0.131E+03 -.122E+03   -.961E+02 -.119E+03 0.126E+03   0.238E+02 -.122E+02 -.414E+01
   -.162E+03 0.474E+02 0.421E+03   0.154E+03 -.584E+02 -.447E+03   0.821E+01 0.111E+02 0.258E+02
   -.234E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.614E+01 -.322E+02 -.633E+01
   -.169E+03 -.307E+03 0.378E+02   0.161E+03 0.340E+03 -.320E+02   0.772E+01 -.330E+02 -.585E+01
   0.391E+03 -.627E+02 -.241E+02   -.419E+03 0.489E+02 0.383E+02   0.275E+02 0.138E+02 -.142E+02
   -.210E+03 0.219E+03 -.230E+03   0.217E+03 -.224E+03 0.245E+03   -.782E+01 0.511E+01 -.150E+02
   -.989E+02 -.362E+03 0.104E+03   0.854E+02 0.394E+03 -.105E+03   0.135E+02 -.320E+02 0.233E+00
   0.425E+03 -.166E+03 -.102E+02   -.454E+03 0.165E+03 0.236E+02   0.291E+02 0.999E+00 -.134E+02
   -.187E+03 0.224E+03 -.158E+03   0.196E+03 -.233E+03 0.169E+03   -.884E+01 0.949E+01 -.113E+02
   0.420E+03 -.231E+03 0.652E+02   -.452E+03 0.228E+03 -.538E+02   0.314E+02 0.230E+01 -.115E+02
   -.681E+02 0.342E+03 0.495E+02   0.918E+02 -.351E+03 -.340E+02   -.238E+02 0.973E+01 -.155E+02
   0.159E+03 -.291E+03 0.102E+03   -.168E+03 0.299E+03 -.113E+03   0.947E+01 -.795E+01 0.104E+02
   -.387E+03 0.196E+03 -.522E+02   0.418E+03 -.193E+03 0.420E+02   -.306E+02 -.286E+01 0.102E+02
   0.277E+03 -.294E+03 0.159E+03   -.289E+03 0.308E+03 -.169E+03   0.128E+02 -.146E+02 0.956E+01
   0.562E+02 -.271E+03 -.333E+02   -.768E+02 0.276E+03 0.181E+02   0.206E+02 -.465E+01 0.152E+02
   -.429E+03 0.385E+02 0.748E+02   0.458E+03 -.259E+02 -.910E+02   -.286E+02 -.126E+02 0.162E+02
   -.416E+03 0.248E+03 -.306E+02   0.444E+03 -.248E+03 0.151E+02   -.287E+02 -.564E+00 0.156E+02
   0.172E+03 0.321E+03 -.130E+03   -.159E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.143E+01
   0.180E+03 0.290E+03 -.962E+02   -.173E+03 -.321E+03 0.905E+02   -.736E+01 0.313E+02 0.567E+01
   0.164E+03 0.366E+03 -.221E+02   -.158E+03 -.400E+03 0.173E+02   -.645E+01 0.349E+02 0.491E+01
   0.571E+02 -.111E+03 -.310E+03   -.352E+02 0.115E+03 0.334E+03   -.219E+02 -.379E+01 -.242E+02
   0.453E+02 -.228E+03 -.353E+03   -.217E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.206E+02
   0.852E+02 0.105E+03 -.324E+03   -.964E+02 -.840E+02 0.341E+03   0.113E+02 -.211E+02 -.176E+02
   -.515E+02 0.268E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.233E+02 0.146E+02 0.235E+02
   -.101E+03 -.100E+03 0.242E+03   0.114E+03 0.777E+02 -.255E+03   -.135E+02 0.226E+02 0.129E+02
   0.190E+03 0.150E+03 -.340E+03   -.203E+03 -.127E+03 0.356E+03   0.127E+02 -.227E+02 -.169E+02
   -.612E+02 0.134E+03 0.334E+03   0.396E+02 -.140E+03 -.359E+03   0.216E+02 0.618E+01 0.247E+02
   0.124E+03 0.119E+03 -.190E+03   -.143E+03 -.103E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.220E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.180E+03 -.163E+03 0.420E+03   0.191E+03 0.141E+03 -.436E+03   -.111E+02 0.217E+02 0.158E+02
   0.661E+02 -.363E+03 -.402E+03   -.430E+02 0.378E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.373E+02 0.301E+03 0.396E+03   0.134E+02 -.312E+03 -.416E+03   0.239E+02 0.109E+02 0.203E+02
   0.243E+03 -.996E+02 0.381E+03   -.256E+03 0.984E+02 -.403E+03   0.131E+02 0.126E+01 0.222E+02
   -.197E+03 0.723E+02 -.388E+03   0.207E+03 -.703E+02 0.408E+03   -.103E+02 -.197E+01 -.199E+02
   0.254E+03 -.103E+03 0.442E+03   -.264E+03 0.100E+03 -.462E+03   0.946E+01 0.248E+01 0.202E+02
   0.178E+03 -.175E+02 0.300E+03   -.174E+03 0.377E+02 -.323E+03   -.380E+01 -.202E+02 0.226E+02
   -.168E+03 0.666E+01 -.280E+03   0.162E+03 -.257E+02 0.302E+03   0.597E+01 0.191E+02 -.219E+02
   -.327E+03 0.171E+03 -.501E+03   0.339E+03 -.170E+03 0.525E+03   -.117E+02 -.634E+00 -.236E+02
   0.111E+03 -.232E+03 -.671E+02   -.114E+03 0.244E+03 0.468E+02   0.336E+01 -.121E+02 0.203E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.221E+03   0.584E+01 -.156E+02 0.727E+01
   0.126E+03 0.290E+03 -.827E+02   -.127E+03 -.307E+03 0.572E+02   0.477E+00 0.176E+02 0.256E+02
   -.484E+03 0.515E+02 0.524E+02   0.507E+03 -.578E+02 -.597E+02   -.231E+02 0.625E+01 0.734E+01
   0.230E+03 0.390E+03 -.539E+01   -.236E+03 -.412E+03 -.194E+02   0.590E+01 0.228E+02 0.248E+02
   0.106E+03 0.274E+03 0.161E+00   -.106E+03 -.298E+03 -.230E+02   -.315E+00 0.235E+02 0.229E+02
   -.353E+03 0.675E+02 -.681E+02   0.376E+03 -.744E+02 0.493E+02   -.232E+02 0.699E+01 0.188E+02
   -.605E+03 0.720E+02 0.106E+03   0.626E+03 -.770E+02 -.114E+03   -.209E+02 0.500E+01 0.783E+01
   0.166E+03 -.387E+03 -.172E+03   -.166E+03 0.401E+03 0.164E+03   0.405E+00 -.146E+02 0.879E+01
   0.432E+03 -.601E+02 -.124E+03   -.451E+03 0.645E+02 0.131E+03   0.190E+02 -.444E+01 -.738E+01
   -.854E+02 0.303E+03 0.170E+03   0.855E+02 -.319E+03 -.161E+03   -.140E+00 0.163E+02 -.812E+01
   0.532E+03 -.347E+02 -.763E+02   -.552E+03 0.388E+02 0.836E+02   0.200E+02 -.413E+01 -.738E+01
   0.365E+03 -.573E+02 0.106E+03   -.390E+03 0.648E+02 -.875E+02   0.251E+02 -.749E+01 -.183E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.827E+02   -.288E+01 0.120E+02 -.208E+02
   -.188E+03 0.412E+03 0.223E+03   0.195E+03 -.428E+03 -.216E+03   -.746E+01 0.170E+02 -.758E+01
   -.178E+03 -.328E+03 -.213E+02   0.182E+03 0.354E+03 0.449E+02   -.488E+01 -.260E+02 -.236E+02
   -.971E+02 -.266E+03 0.404E+02   0.976E+02 0.288E+03 -.168E+02   -.486E+00 -.219E+02 -.236E+02
   -.197E+03 -.431E+03 0.873E+02   0.198E+03 0.450E+03 -.632E+02   -.102E+01 -.196E+02 -.241E+02
 -----------------------------------------------------------------------------------------------
   0.563E+01 -.415E+01 -.177E+01   0.105E-11 0.512E-12 0.405E-12   -.587E+01 0.487E+01 0.201E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.27009      4.08496      5.16415        -0.065857      0.033338      0.331468
      1.53886      5.24180     11.30017        -0.031018     -0.053448     -0.015146
      8.42464      1.28067      6.39388         0.047190      0.101182      0.183557
     -1.51801     10.67850      8.22067        -0.025437     -0.016714     -0.045958
      5.40054      6.69609      3.30122        -0.009306      0.006080     -0.026463
     -2.99287      8.00635      8.13167        -0.006049     -0.024623     -0.014774
      3.74912      4.08785      3.31249         0.034498      0.006695      0.020819
      3.16100      7.87014     11.24147        -0.030271     -0.019257     -0.062120
      9.89766      3.93981      6.48244        -0.075589     -0.072772     -0.082194
     -3.67030     11.86478     13.09997        -0.010644      0.009047      0.011488
     -1.52434      2.75334     13.01041        -0.007804     -0.010687      0.001834
      5.36888      9.17855     13.13398         0.014241      0.018346      0.005721
      8.45602      9.19267      1.62931         0.001163      0.011969     -0.010514
      1.57063      2.77393      1.52190        -0.032267     -0.035484     -0.008741
     10.59113      0.07266      1.53571         0.085752     -0.030573     -0.050466
     -1.51357      5.31721      8.17728        -0.039794     -0.047589     -0.012347
      3.12435      7.85679      8.19336        -0.021154      0.003779     -0.004662
      9.99350      3.89429      3.37482         0.000320      0.018334      0.007647
      5.31913      1.33007      3.36764        -0.039176      0.032789     -0.021861
      1.63749     10.62714     11.21729         0.018416      0.002695      0.038716
     -3.04736      8.03868     11.26955        -0.005614     -0.011989      0.041571
      8.40642      6.69574      6.40602        -0.014269     -0.004646      0.015080
      3.81012      4.09239      6.42752        -0.009104     -0.025215     -0.000004
     -1.50406      2.68376      1.62616        -0.045506      0.013608     -0.004269
     -1.44131     10.73238     11.35534        -0.044145     -0.017277      0.039761
     -1.48246      5.29684     11.36680         0.062568      0.059869      0.007658
      5.37047      1.32379      6.49450         0.085082      0.122114      0.061477
      5.40975      9.15840      1.67022        -0.066805      0.000216      0.015013
      5.37203      6.80683      6.44161        -0.061752      0.014475     -0.012381
     -3.65969     11.79387      1.60758        -0.014616      0.017729     -0.046192
      1.52103      5.15491      8.16525         0.023401     -0.011041      0.033670
      1.54678     10.65200      8.14490         0.100612     -0.005293     -0.100342
      8.40848      1.18148      3.27453         0.040200     -0.046148      0.020723
      8.42888      9.25493     13.01349         0.042925     -0.009555     -0.024832
      8.42658      6.65822      3.23402        -0.031616     -0.039621     -0.018187
     10.64383      0.13536     13.05703         0.002501     -0.005121      0.013803
      1.53013      2.77111     12.95774         0.067826      0.025265     -0.027154
     11.69855      1.33290      1.96513        -0.014880     -0.005103     -0.004893
     -1.90266      9.32811     11.67706         0.007652      0.031014     -0.014561
      0.01324      5.48741     11.82980        -0.015689     -0.009271     -0.021061
     -1.74375      7.00486      8.00032         0.031859      0.032412      0.028662
      1.94354      6.58939      7.88017         0.007917      0.005872     -0.010077
      6.87329      1.46288      6.89411        -0.073569     -0.020002     -0.020247
      4.90803     10.87856     13.11241         0.005113     -0.012358      0.006385
      6.81387      9.48376      2.16102         0.048665      0.005992      0.006006
     -4.80182     10.61770     12.67662         0.008605     -0.003602     -0.013673
      8.94069      2.55090      2.91220        -0.006661     -0.049866      0.010222
      4.93889      5.39086      6.79142        -0.009236      0.024410      0.008938
      4.84181      2.92760      3.13162        -0.040550     -0.030792     -0.035150
      1.97875      8.96726     11.22694         0.011579     -0.007478     -0.009332
      0.04786     10.42691      7.78287        -0.077144     -0.004688     -0.010185
      8.58696      4.94229      6.45638         0.102333      0.028936      0.079612
      0.12061      2.44041     12.48684        -0.054031     -0.002971     -0.010335
      2.14670      1.11539      1.62637         0.005472      0.010994     -0.006566
      6.93232      6.48815      2.76576        -0.000103      0.005923      0.010534
     11.37596      3.80129      2.32385        -0.014260     -0.011256      0.008938
     -2.30375     11.78496     12.02157         0.015785     -0.023666     -0.021034
     -2.08199      4.17772     12.19814        -0.013850     -0.047709      0.037686
     10.99580      4.38026      7.52338         0.097125      0.114967      0.101703
      4.37820      7.82490      6.97253         0.022946     -0.020840     -0.013471
      4.81297      0.24846      7.46103        -0.011415     -0.069704      0.031399
      4.29469      8.18298     12.30733         0.006340      0.012799      0.006155
      4.82269      8.05283      2.59566         0.004444     -0.027122      0.015580
      4.35087      0.20592      2.46975         0.038472      0.007856      0.022838
     -4.18880      7.63107      7.15142         0.059166     -0.033484      0.018661
      2.09890      3.89719     12.04044        -0.012659     -0.002628     -0.003251
      2.51745      3.90849      2.32507        -0.047174      0.018826     -0.017254
      2.68439     11.60812     12.16595        -0.011466     -0.035548     -0.026749
      9.04893      7.74532      2.37813        -0.001319      0.029518     -0.017847
      2.09540     11.69574      7.14191        -0.021452     -0.038392      0.023244
      2.51349      4.15639      7.60130         0.001788     -0.000424     -0.021727
     -4.41509      8.15944     12.32893         0.000278      0.009662      0.002672
      9.23552      0.08561      2.62435        -0.062990      0.064798      0.054549
     -0.06969      2.78036      2.10488         0.046788     -0.011555     -0.007255
      0.00091     10.94908     11.74251         0.012635     -0.003279     -0.005040
     -2.19503      6.58220     11.69553        -0.000681      0.003150     -0.021745
      0.12568      4.88471      7.65623        -0.032750     -0.003540     -0.005693
      2.28193      9.37163      7.90143        -0.022580      0.034774      0.006893
      4.65370      2.59714      6.82073         0.000189     -0.026646     -0.014420
      7.00002      9.10644     12.52135        -0.034860     -0.002870     -0.002979
      4.50423     10.35049      1.84218        -0.010731      0.016429     -0.019714
      2.44749      1.59170     12.74429         0.001775     -0.016324      0.002505
      9.13460      5.35596      2.95768         0.017479     -0.008637      0.012437
      6.76901      7.07592      6.94828         0.031446     -0.000745     -0.002059
      6.96381      1.00262      2.88589         0.048994      0.032027      0.022003
     -2.42809      9.51158      7.70042         0.030996      0.049557      0.011736
      2.46746      6.44388     11.69335         0.030136      0.036205     -0.000626
      4.48043      5.49925      2.88161         0.007696      0.015910     -0.016777
     11.24191      1.44862     12.56815         0.020352      0.024053     -0.009114
     -4.32719     10.50373      2.07059        -0.020489     -0.016516      0.002857
      9.31788      2.45587      6.94825        -0.024458     -0.053730     -0.027700
     -1.58133      2.92409      0.12077        -0.001843     -0.019682     -0.004544
     -1.57109     10.97807      9.80952         0.000482     -0.003184     -0.027446
     -1.48045      4.93343      9.90803        -0.004792     -0.014083     -0.037826
      3.75601      7.69214      9.75736        -0.014868     -0.000411      0.026159
      5.23750      0.82896      5.08011        -0.000200     -0.002144     -0.047499
      5.41543      8.63510      0.25069         0.006995     -0.009184     -0.048876
     -3.16327     11.63410      0.16080        -0.020945     -0.008029      0.001403
     10.47316      3.78520      4.99965         0.007313     -0.005853     -0.051130
      5.38820      7.00738      4.89165        -0.005128     -0.014578     -0.006505
     -3.50145      8.14371      9.64593         0.002455     -0.001999     -0.014925
      1.52204      4.91184      9.71438        -0.000888      0.007187     -0.020726
      3.25804      4.20292      4.83767         0.009641      0.007912     -0.019166
     10.08108      0.31077     14.47453         0.005784      0.000942      0.019509
      8.49632      9.02523     14.51793        -0.003353      0.017680      0.020367
      8.54048      0.93790      4.82444        -0.003358      0.017507     -0.238174
      1.66735     11.21571      9.53794        -0.008415     -0.001397      0.027291
      1.54098      3.26100     14.38687        -0.003208     -0.002777      0.021003
      8.42102      7.08089      4.68180         0.006403      0.006280      0.018008
 -----------------------------------------------------------------------------------
    total drift:                               -0.240996      0.721946      0.236031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.22787095 eV

  energy  without entropy=    -1009.22787095  energy(sigma->0) =    -1009.22787095
 
 d Force = 0.4007605E-03[ 0.413E-03, 0.389E-03]  d Energy = 0.2694118E-03 0.131E-03
 d Force =-0.5895651E-01[-0.584E-01,-0.595E-01]  d Ewald  =-0.7603977E-01 0.171E-01


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


    POTLOK:  cpu time      2.2376: real time      2.2433


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


 stress matrix after NEB project (eV)
     -1.41951      0.42375      0.38405
      0.42185     -2.02276      0.11220
      0.38558      0.11470     -0.97374
  FORCES: max atom, RMS     0.339587    0.070054
  FORCE total and by dimension    0.731386    0.331468
  Stress total and by dimension    2.781040    2.022763


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


    WAVPRE:  cpu time      0.0170: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45431.61 KBytes
  max/ min on nodes  :       1575.62        982.55

    ORTHCH:  cpu time      0.1648: real time      0.1652
    POTLOK:  cpu time      2.2482: real time      2.2540
    EDDIAG:  cpu time      0.4920: real time      0.4934
     LOOP+:  cpu time     52.5963: real time     52.7410


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.6581: real time      2.6653
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6651: real time      2.6723

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) : 0.1923865E-01  (-0.8194692E+00)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3144048 magnetization       0.0743303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67987.05665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69375445
  PAW double counting   =     84573.29201629   -92007.27039217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.78859518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.20862305 eV

  energy without entropy =    -1009.20862305  energy(sigma->0) =    -1009.20862305


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




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


    TRIAL :  cpu time      2.8907: real time      2.8982
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8917: real time      2.8996

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1716782E-01  (-0.1716781E-01)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3144048 magnetization       0.0743303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67987.05665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69375445
  PAW double counting   =     84573.29201629   -92007.27039217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.80576300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22579087 eV

  energy without entropy =    -1009.22579087  energy(sigma->0) =    -1009.22579087


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




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


    TRIAL :  cpu time      3.2211: real time      3.2295
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2222: real time      3.2309

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.3251915E-02  (-0.3251916E-02)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3144048 magnetization       0.0743303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67987.05665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69375445
  PAW double counting   =     84573.29201629   -92007.27039217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.80901491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22904279 eV

  energy without entropy =    -1009.22904279  energy(sigma->0) =    -1009.22904279


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




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


    TRIAL :  cpu time      2.7567: real time      2.7640
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7576: real time      2.7653

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.6901180E-04  (-0.6901066E-04)
 number of electron     771.0000001 magnetization       1.0000000
 augmentation part      164.3144048 magnetization       0.0743303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67987.05665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69375445
  PAW double counting   =     84573.29201629   -92007.27039217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.80908393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22911180 eV

  energy without entropy =    -1009.22911180  energy(sigma->0) =    -1009.22911180


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2039: real time      2.2096
    CORREC:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      2.3495: real time      2.3560

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.6954142E-05  (-0.6955208E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3262303 magnetization       0.0760463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67987.05665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69375445
  PAW double counting   =     84573.29201629   -92007.27039217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.80909088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22911875 eV

  energy without entropy =    -1009.22911875  energy(sigma->0) =    -1009.22911875


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8080: real time      1.8126
    TRIAL :  cpu time      1.8218: real time      1.8270
    CORREC:  cpu time      3.1073: real time      3.1156
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.3676: real time      7.3876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2737589E-02  (-0.3278725E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3303428 magnetization       0.0761914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67976.92547558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15676356
  PAW double counting   =     84591.87773878   -92026.48354501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.77858287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23185634 eV

  energy without entropy =    -1009.23185634  energy(sigma->0) =    -1009.23185634


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




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


    POTLOK:  cpu time      0.5245: real time      0.5260
    SETDIJ:  cpu time      1.8480: real time      1.8527
    TRIAL :  cpu time      1.8835: real time      1.8887
    CORREC:  cpu time      3.1169: real time      3.1252
    CHARGE:  cpu time      0.1555: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.5292: real time      7.5498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236953E-03  (-0.1231215E-02)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3286392 magnetization       0.0769907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67977.91992684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19978948
  PAW double counting   =     84592.48027278   -92027.47368923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.43987101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23218004 eV

  energy without entropy =    -1009.23218004  energy(sigma->0) =    -1009.23218004


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5147: real time      0.5159
    SETDIJ:  cpu time      1.7777: real time      1.7823
    TRIAL :  cpu time      1.7996: real time      1.8048
    CORREC:  cpu time      3.1019: real time      3.1102
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3404: real time      7.3602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9897752E-03  (-0.3750450E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3321148 magnetization       0.0766082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67981.85757707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44407484
  PAW double counting   =     84585.53154925   -92019.89176890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.38069270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23316981 eV

  energy without entropy =    -1009.23316981  energy(sigma->0) =    -1009.23316981


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4609
    SETDIJ:  cpu time      1.8691: real time      1.8739
    TRIAL :  cpu time      1.8026: real time      1.8073
    CORREC:  cpu time      3.1299: real time      3.1382
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4074: real time      7.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4192483E-03  (-0.2469616E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3375647 magnetization       0.0757938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67983.62305839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54929532
  PAW double counting   =     84582.69365164   -92016.98535667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.78936573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23358906 eV

  energy without entropy =    -1009.23358906  energy(sigma->0) =    -1009.23358906


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7826: real time      1.7872
    TRIAL :  cpu time      1.8029: real time      1.8081
    CORREC:  cpu time      3.1221: real time      3.1304
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2573564E-03  (-0.1413792E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3419063 magnetization       0.0751969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67984.18707727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58038188
  PAW double counting   =     84581.75540282   -92016.19116449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.11263413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23384642 eV

  energy without entropy =    -1009.23384642  energy(sigma->0) =    -1009.23384642


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4783
    SETDIJ:  cpu time      2.0005: real time      2.0057
    TRIAL :  cpu time      1.9234: real time      1.9288
    CORREC:  cpu time      3.1419: real time      3.1505
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.7014: real time      7.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343670E-03  (-0.2055750E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3470597 magnetization       0.0748265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67983.93710558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56526780
  PAW double counting   =     84581.66181755   -92016.20800590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.23719943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23398078 eV

  energy without entropy =    -1009.23398078  energy(sigma->0) =    -1009.23398078


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5092: real time      0.5104
    SETDIJ:  cpu time      1.8228: real time      1.8275
    TRIAL :  cpu time      1.7992: real time      1.8043
    CORREC:  cpu time      3.1260: real time      3.1343
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4044: real time      7.4241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795653E-03  (-0.9709926E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3457434 magnetization       0.0751118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67983.33694308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52454155
  PAW double counting   =     84582.48439435   -92017.23503001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.59236793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23416035 eV

  energy without entropy =    -1009.23416035  energy(sigma->0) =    -1009.23416035


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      1.8399: real time      1.8444
    TRIAL :  cpu time      1.7993: real time      1.8045
    CORREC:  cpu time      3.1011: real time      3.1094
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3452: real time      7.3652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5417637E-04  (-0.6175075E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3405679 magnetization       0.0755356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67983.06902378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50430012
  PAW double counting   =     84583.32342294   -92018.08485912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.82929945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23421452 eV

  energy without entropy =    -1009.23421452  energy(sigma->0) =    -1009.23421452


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      1.7751: real time      1.7796
    TRIAL :  cpu time      1.8276: real time      1.8326
    CORREC:  cpu time      3.1371: real time      3.1455
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3420: real time      7.3620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2418819E-04  (-0.5057091E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3360513 magnetization       0.0754909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67982.79313976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48620499
  PAW double counting   =     84584.08688990   -92018.70752168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.22791694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23423871 eV

  energy without entropy =    -1009.23423871  energy(sigma->0) =    -1009.23423871


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8314: real time      1.8361
    TRIAL :  cpu time      1.8551: real time      1.8604
    CORREC:  cpu time      3.2183: real time      3.2269
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5165: real time      7.5368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4623567E-04  (-0.4165902E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3312433 magnetization       0.0754655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67982.67040337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48008076
  PAW double counting   =     84584.32656349   -92018.81112368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.48064693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23428495 eV

  energy without entropy =    -1009.23428495  energy(sigma->0) =    -1009.23428495


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5313: real time      0.5328
    SETDIJ:  cpu time      1.7960: real time      1.8006
    TRIAL :  cpu time      1.7986: real time      1.8036
    CORREC:  cpu time     12.5728: real time     12.6061
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     16.8506: real time     16.8956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3683516E-04  (-0.8559310E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3275746 magnetization       0.0754127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67982.60112329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47483936
  PAW double counting   =     84584.81600354   -92019.21474614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.63054003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23432178 eV

  energy without entropy =    -1009.23432178  energy(sigma->0) =    -1009.23432178


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4779: real time      0.4792
    SETDIJ:  cpu time      1.7852: real time      1.7897
    TRIAL :  cpu time      1.8109: real time      1.8156
    CORREC:  cpu time      3.2091: real time      3.2179
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.4371: real time      7.4568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1448819E-03  (-0.2851168E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3293144 magnetization       0.0754589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67981.60182043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42369242
  PAW double counting   =     84585.22977256   -92019.60491819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.60214804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23417690 eV

  energy without entropy =    -1009.23417690  energy(sigma->0) =    -1009.23417690


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5022: real time      0.5034
    SETDIJ:  cpu time      1.7719: real time      1.7764
    TRIAL :  cpu time      1.8293: real time      1.8342
    CORREC:  cpu time      3.2377: real time      3.2463
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4871: real time      7.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2819615E-03  (-0.4239379E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3281510 magnetization       0.0753900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67982.03278661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44072773
  PAW double counting   =     84585.66648670   -92020.22953069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.00060077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23445886 eV

  energy without entropy =    -1009.23445886  energy(sigma->0) =    -1009.23445886


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4561
    SETDIJ:  cpu time      1.7803: real time      1.7847
    TRIAL :  cpu time      1.8111: real time      1.8162
    CORREC:  cpu time      3.1185: real time      3.1267
    CHARGE:  cpu time      0.1454: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3109: real time      7.3308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4017130E-04  (-0.6091672E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3277664 magnetization       0.0753701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67981.93465437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43744835
  PAW double counting   =     84585.45879388   -92019.92848978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.18884188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23449903 eV

  energy without entropy =    -1009.23449903  energy(sigma->0) =    -1009.23449903


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7887: real time      1.7933
    TRIAL :  cpu time      1.8175: real time      1.8225
    CORREC:  cpu time      3.2243: real time      3.2328
    EDDIAG:  cpu time      0.4860: real time      0.4872
    CHARGE:  cpu time      0.1503: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.9245: real time      7.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4582820E-05  (-0.6705398E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3273069 magnetization       0.0753508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.38880684
  Ewald energy   TEWEN  =     -1480.74440366
  -Hartree energ DENC   =    -67981.96011290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43899043
  PAW double counting   =     84585.38355293   -92019.82805771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.19012114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23450362 eV

  energy without entropy =    -1009.23450362  energy(sigma->0) =    -1009.23450362


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


  average scaling for gradient   0.4510


 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 -86.8544       2 -53.8243       3 -54.2594       4 -54.1948       5 -53.8039
       6 -51.8292       7 -51.7852       8 -51.9375       9 -52.2663      10-105.9563
      11-105.8305      12-105.3791      13-105.8017      14-105.2935      15-105.9039
      16-104.9645      17-105.6510      18-105.4519      19-105.5094      20-105.6292
      21-105.3561      22-105.2788      23-105.6014      24 -84.8107      25 -85.4725
      26 -85.2092      27 -86.0019      28 -85.3490      29 -85.3030      30 -84.9055
      31 -85.2526      32 -86.0115      33 -85.4288      34 -84.8364      35 -85.2852
      36 -84.9749      37 -85.3587      38-125.2266      39-125.4851      40-126.2074
      41-123.5847      42-125.3981      43-126.8092      44-125.2016      45-125.5110
      46-125.2437      47-125.4673      48-125.4471      49-123.7880      50-123.9470
      51-126.7936      52-124.7274      53-125.5035      54-125.1537      55-126.2440
      56-124.9702      57-125.5313      58-125.3542      59-123.8763      60-125.3634
      61-126.6452      62-123.8171      63-126.1767      64-125.1095      65-123.7511
      66-126.2044      67-123.5913      68-125.3033      69-125.3651      70-126.6488
      71-125.3181      72-125.0201      73-125.4476      74-124.9626      75-125.4850
      76-125.3333      77-125.1227      78-125.9038      79-125.8736      80-125.0012
      81-125.5795      82-125.5862      83-125.4319      84-125.2174      85-125.4337
      86-125.1326      87-125.0168      88-124.9426      89-125.2183      90-125.1742
      91-125.3614      92-125.2452      93-126.5806      94-125.1946      95-123.8159
      96-125.8745      97-125.3785      98-125.2475      99-123.9529     100-126.3141
     101-123.7258     102-126.2777     103-123.8096     104-125.2743     105-125.2360
     106-126.5831     107-125.8809     108-125.3618     109-125.3120
 
 
 
 E-fermi :   1.2213     XC(G=0):  -6.4532     alpha+bet : -5.9310

 Fermi energy:         1.2212787539

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2133      1.00000
      2    -140.1410      1.00000
      3    -139.7702      1.00000
      4    -139.7541      1.00000
      5    -138.2009      1.00000
      6    -137.8722      1.00000
      7    -137.7637      1.00000
      8    -137.7207      1.00000
      9    -114.2597      1.00000
     10    -106.7805      1.00000
     11    -106.7283      1.00000
     12    -106.6539      1.00000
     13    -106.6257      1.00000
     14    -106.4763      1.00000
     15    -106.4532      1.00000
     16    -106.4260      1.00000
     17    -106.3350      1.00000
     18    -106.2755      1.00000
     19    -106.2031      1.00000
     20    -106.1792      1.00000
     21    -106.1166      1.00000
     22    -106.1005      1.00000
     23    -105.7875      1.00000
     24     -94.4600      1.00000
     25     -94.4436      1.00000
     26     -94.3941      1.00000
     27     -94.3882      1.00000
     28     -94.3731      1.00000
     29     -94.3134      1.00000
     30     -94.0144      1.00000
     31     -94.0020      1.00000
     32     -93.9967      1.00000
     33     -93.9830      1.00000
     34     -93.9500      1.00000
     35     -93.9321      1.00000
     36     -92.4500      1.00000
     37     -92.4156      1.00000
     38     -92.3852      1.00000
     39     -92.1187      1.00000
     40     -92.0784      1.00000
     41     -92.0666      1.00000
     42     -92.0180      1.00000
     43     -91.9661      1.00000
     44     -91.9590      1.00000
     45     -91.9585      1.00000
     46     -91.9248      1.00000
     47     -91.9126      1.00000
     48     -70.2225      1.00000
     49     -70.1917      1.00000
     50     -70.0671      1.00000
     51     -66.5197      1.00000
     52     -66.5086      1.00000
     53     -66.5002      1.00000
     54     -66.4702      1.00000
     55     -66.4549      1.00000
     56     -66.4464      1.00000
     57     -66.3950      1.00000
     58     -66.3873      1.00000
     59     -66.3662      1.00000
     60     -66.3657      1.00000
     61     -66.3590      1.00000
     62     -66.3381      1.00000
     63     -66.2296      1.00000
     64     -66.2147      1.00000
     65     -66.2092      1.00000
     66     -66.1836      1.00000
     67     -66.1771      1.00000
     68     -66.1686      1.00000
     69     -66.1673      1.00000
     70     -66.1518      1.00000
     71     -66.1184      1.00000
     72     -66.0937      1.00000
     73     -66.0648      1.00000
     74     -66.0307      1.00000
     75     -66.0280      1.00000
     76     -66.0101      1.00000
     77     -65.9757      1.00000
     78     -65.9588      1.00000
     79     -65.9403      1.00000
     80     -65.9341      1.00000
     81     -65.9129      1.00000
     82     -65.8961      1.00000
     83     -65.8770      1.00000
     84     -65.8767      1.00000
     85     -65.8593      1.00000
     86     -65.8522      1.00000
     87     -65.8368      1.00000
     88     -65.8079      1.00000
     89     -65.7933      1.00000
     90     -65.5535      1.00000
     91     -65.5109      1.00000
     92     -65.4832      1.00000
     93     -25.6005      1.00000
     94     -25.2648      1.00000
     95     -24.9191      1.00000
     96     -24.8908      1.00000
     97     -24.8684      1.00000
     98     -24.8087      1.00000
     99     -24.6517      1.00000
    100     -24.6084      1.00000
    101     -24.5652      1.00000
    102     -24.4955      1.00000
    103     -24.2554      1.00000
    104     -24.1888      1.00000
    105     -24.1234      1.00000
    106     -24.1003      1.00000
    107     -23.8438      1.00000
    108     -23.2862      1.00000
    109     -23.2088      1.00000
    110     -23.1089      1.00000
    111     -23.0840      1.00000
    112     -22.8554      1.00000
    113     -22.8240      1.00000
    114     -22.7937      1.00000
    115     -22.6122      1.00000
    116     -22.5969      1.00000
    117     -22.5320      1.00000
    118     -22.5130      1.00000
    119     -22.5038      1.00000
    120     -22.4458      1.00000
    121     -22.3158      1.00000
    122     -22.2891      1.00000
    123     -22.2608      1.00000
    124     -22.1941      1.00000
    125     -22.1829      1.00000
    126     -22.1694      1.00000
    127     -22.1561      1.00000
    128     -22.0866      1.00000
    129     -22.0726      1.00000
    130     -22.0594      1.00000
    131     -22.0456      1.00000
    132     -22.0090      1.00000
    133     -21.9899      1.00000
    134     -21.9795      1.00000
    135     -21.9457      1.00000
    136     -21.9138      1.00000
    137     -21.8938      1.00000
    138     -21.8765      1.00000
    139     -21.8653      1.00000
    140     -21.8480      1.00000
    141     -21.8240      1.00000
    142     -21.7944      1.00000
    143     -21.7821      1.00000
    144     -21.7561      1.00000
    145     -21.7368      1.00000
    146     -21.7045      1.00000
    147     -21.6841      1.00000
    148     -21.6631      1.00000
    149     -21.6488      1.00000
    150     -21.6316      1.00000
    151     -21.6018      1.00000
    152     -21.5663      1.00000
    153     -21.1751      1.00000
    154     -20.7311      1.00000
    155     -20.6395      1.00000
    156     -20.6101      1.00000
    157     -20.4111      1.00000
    158     -20.1061      1.00000
    159     -20.0280      1.00000
    160     -19.9961      1.00000
    161     -19.9522      1.00000
    162     -19.8980      1.00000
    163     -19.8526      1.00000
    164     -19.7499      1.00000
    165     -14.0175      1.00000
    166     -13.2487      1.00000
    167     -13.2056      1.00000
    168     -13.1215      1.00000
    169     -12.9306      1.00000
    170     -12.5384      1.00000
    171     -12.1424      1.00000
    172     -12.1057      1.00000
    173     -12.0700      1.00000
    174     -12.0281      1.00000
    175     -11.7404      1.00000
    176     -11.7147      1.00000
    177     -11.6775      1.00000
    178     -11.4332      1.00000
    179     -11.2972      1.00000
    180     -10.7529      1.00000
    181     -10.7221      1.00000
    182     -10.6869      1.00000
    183     -10.6487      1.00000
    184     -10.3959      1.00000
    185     -10.2476      1.00000
    186     -10.1884      1.00000
    187     -10.1080      1.00000
    188     -10.0980      1.00000
    189     -10.0403      1.00000
    190      -9.9758      1.00000
    191      -9.8847      1.00000
    192      -9.8352      1.00000
    193      -9.7595      1.00000
    194      -9.7162      1.00000
    195      -9.6185      1.00000
    196      -9.5918      1.00000
    197      -9.4769      1.00000
    198      -9.4364      1.00000
    199      -9.3626      1.00000
    200      -9.3148      1.00000
    201      -9.2670      1.00000
    202      -9.2158      1.00000
    203      -9.0925      1.00000
    204      -9.0676      1.00000
    205      -9.0233      1.00000
    206      -8.9706      1.00000
    207      -8.8973      1.00000
    208      -8.8500      1.00000
    209      -8.8208      1.00000
    210      -8.8065      1.00000
    211      -8.7774      1.00000
    212      -8.7751      1.00000
    213      -8.7336      1.00000
    214      -8.6995      1.00000
    215      -8.6429      1.00000
    216      -8.6003      1.00000
    217      -8.5330      1.00000
    218      -8.5104      1.00000
    219      -8.4583      1.00000
    220      -8.4049      1.00000
    221      -8.3785      1.00000
    222      -8.2775      1.00000
    223      -8.1955      1.00000
    224      -8.1546      1.00000
    225      -7.9197      1.00000
    226      -7.7593      1.00000
    227      -7.5893      1.00000
    228      -7.5299      1.00000
    229      -7.4415      1.00000
    230      -7.4178      1.00000
    231      -7.3718      1.00000
    232      -7.3062      1.00000
    233      -7.1159      1.00000
    234      -7.1101      1.00000
    235      -7.0477      1.00000
    236      -7.0153      1.00000
    237      -6.9693      1.00000
    238      -6.8974      1.00000
    239      -6.8611      1.00000
    240      -6.7907      1.00000
    241      -6.7863      1.00000
    242      -6.7129      1.00000
    243      -6.6564      1.00000
    244      -6.5960      1.00000
    245      -6.5557      1.00000
    246      -6.5396      1.00000
    247      -6.5175      1.00000
    248      -6.5028      1.00000
    249      -6.4581      1.00000
    250      -6.4390      1.00000
    251      -6.4242      1.00000
    252      -6.4070      1.00000
    253      -6.3901      1.00000
    254      -6.3741      1.00000
    255      -6.3507      1.00000
    256      -6.3085      1.00000
    257      -6.3013      1.00000
    258      -6.2582      1.00000
    259      -6.2321      1.00000
    260      -6.2088      1.00000
    261      -6.1632      1.00000
    262      -6.1621      1.00000
    263      -6.1502      1.00000
    264      -6.0755      1.00000
    265      -6.0322      1.00000
    266      -6.0114      1.00000
    267      -5.9253      1.00000
    268      -5.8901      1.00000
    269      -5.8244      1.00000
    270      -5.8023      1.00000
    271      -5.7875      1.00000
    272      -5.7715      1.00000
    273      -5.7317      1.00000
    274      -5.7155      1.00000
    275      -5.6948      1.00000
    276      -5.6570      1.00000
    277      -5.6263      1.00000
    278      -5.6139      1.00000
    279      -5.5282      1.00000
    280      -5.5149      1.00000
    281      -5.4893      1.00000
    282      -5.4360      1.00000
    283      -5.4183      1.00000
    284      -5.4018      1.00000
    285      -5.3572      1.00000
    286      -5.3246      1.00000
    287      -5.3120      1.00000
    288      -5.2995      1.00000
    289      -5.2816      1.00000
    290      -5.2490      1.00000
    291      -5.2451      1.00000
    292      -5.2081      1.00000
    293      -5.1896      1.00000
    294      -5.1630      1.00000
    295      -5.1182      1.00000
    296      -5.1103      1.00000
    297      -5.0943      1.00000
    298      -5.0812      1.00000
    299      -5.0673      1.00000
    300      -5.0562      1.00000
    301      -5.0175      1.00000
    302      -5.0095      1.00000
    303      -4.9975      1.00000
    304      -4.9716      1.00000
    305      -4.9557      1.00000
    306      -4.9529      1.00000
    307      -4.9086      1.00000
    308      -4.8890      1.00000
    309      -4.8670      1.00000
    310      -4.8428      1.00000
    311      -4.8050      1.00000
    312      -4.7542      1.00000
    313      -4.6828      1.00000
    314      -4.6465      1.00000
    315      -4.6232      1.00000
    316      -4.5869      1.00000
    317      -4.5806      1.00000
    318      -4.5310      1.00000
    319      -4.4900      1.00000
    320      -4.4620      1.00000
    321      -4.4210      1.00000
    322      -4.3253      1.00000
    323      -4.3205      1.00000
    324      -4.2828      1.00000
    325      -4.2794      1.00000
    326      -4.2751      1.00000
    327      -4.2352      1.00000
    328      -4.2196      1.00000
    329      -4.1916      1.00000
    330      -4.1711      1.00000
    331      -4.1271      1.00000
    332      -4.1178      1.00000
    333      -4.1049      1.00000
    334      -4.0722      1.00000
    335      -4.0497      1.00000
    336      -4.0293      1.00000
    337      -3.9864      1.00000
    338      -3.9715      1.00000
    339      -3.9585      1.00000
    340      -3.9562      1.00000
    341      -3.9396      1.00000
    342      -3.9293      1.00000
    343      -3.9083      1.00000
    344      -3.8877      1.00000
    345      -3.8589      1.00000
    346      -3.8554      1.00000
    347      -3.8195      1.00000
    348      -3.8169      1.00000
    349      -3.7991      1.00000
    350      -3.7919      1.00000
    351      -3.7620      1.00000
    352      -3.7226      1.00000
    353      -3.7122      1.00000
    354      -3.6789      1.00000
    355      -3.6427      1.00000
    356      -3.6099      1.00000
    357      -3.6050      1.00000
    358      -3.5695      1.00000
    359      -3.5127      1.00000
    360      -3.4471      1.00000
    361      -3.4338      1.00000
    362      -3.3984      1.00000
    363      -3.3447      1.00000
    364      -3.3174      1.00000
    365      -3.3043      1.00000
    366      -3.2722      1.00000
    367      -3.2557      1.00000
    368      -3.2361      1.00000
    369      -3.1717      1.00000
    370      -2.9941      1.00000
    371      -2.8761      1.00000
    372      -2.8530      1.00000
    373      -2.7819      1.00000
    374      -2.7727      1.00000
    375      -2.7467      1.00000
    376      -2.7152      1.00000
    377      -2.6740      1.00000
    378      -2.6050      1.00000
    379      -2.4614      1.00000
    380      -2.3381      1.00000
    381      -0.8869      1.00000
    382      -0.8183      1.00000
    383      -0.7745      1.00000
    384      -0.6698      1.00000
    385      -0.5978      1.00000
    386       0.6719      1.00000
    387       3.4552      0.00000
    388       3.7948      0.00000
    389       4.1067      0.00000
    390       4.4368      0.00000
    391       4.5714      0.00000
    392       4.7053      0.00000
    393       4.7459      0.00000
    394       4.8970      0.00000
    395       5.0991      0.00000
    396       5.1158      0.00000
    397       5.2366      0.00000
    398       5.4198      0.00000
    399       5.4751      0.00000
    400       5.5206      0.00000
    401       5.5484      0.00000
    402       5.5917      0.00000
    403       5.6471      0.00000
    404       5.6608      0.00000
    405       5.7354      0.00000
    406       5.7453      0.00000
    407       5.8365      0.00000
    408       5.8619      0.00000
    409       6.0077      0.00000
    410       6.1055      0.00000
    411       6.2225      0.00000
    412       6.2262      0.00000
    413       6.3408      0.00000
    414       6.3631      0.00000
    415       6.3999      0.00000
    416       6.4335      0.00000
    417       6.5285      0.00000
    418       6.5541      0.00000
    419       6.6081      0.00000
    420       6.6178      0.00000
    421       6.6441      0.00000
    422       6.6608      0.00000
    423       6.7163      0.00000
    424       6.7463      0.00000
    425       6.8057      0.00000
    426       6.8347      0.00000
    427       6.8621      0.00000
    428       6.8962      0.00000
    429       6.9114      0.00000
    430       6.9256      0.00000
    431       6.9365      0.00000
    432       6.9851      0.00000
    433       7.0084      0.00000
    434       7.0237      0.00000
    435       7.0479      0.00000
    436       7.0814      0.00000
    437       7.1144      0.00000
    438       7.1193      0.00000
    439       7.1598      0.00000
    440       7.1876      0.00000
    441       7.1986      0.00000
    442       7.2240      0.00000
    443       7.2612      0.00000
    444       7.2896      0.00000
    445       7.3434      0.00000
    446       7.3644      0.00000
    447       7.3922      0.00000
    448       7.4131      0.00000
    449       7.4954      0.00000
    450       7.5186      0.00000
    451       7.5356      0.00000
    452       7.5583      0.00000
    453       7.5664      0.00000
    454       7.5848      0.00000
    455       7.6377      0.00000
    456       7.6622      0.00000
    457       7.6710      0.00000
    458       7.7083      0.00000
    459       7.7167      0.00000
    460       7.7276      0.00000
    461       7.7413      0.00000
    462       7.7791      0.00000
    463       7.8015      0.00000
    464       7.8139      0.00000
    465       7.8289      0.00000
    466       7.8644      0.00000
    467       7.8883      0.00000
    468       7.9175      0.00000
    469       7.9475      0.00000
    470       7.9617      0.00000
    471       7.9883      0.00000
    472       8.0078      0.00000
    473       8.0423      0.00000
    474       8.0866      0.00000
    475       8.1173      0.00000
    476       8.1527      0.00000
    477       8.1765      0.00000
    478       8.1946      0.00000
    479       8.2248      0.00000
    480       8.2321      0.00000
    481       8.2664      0.00000
    482       8.2742      0.00000
    483       8.3320      0.00000
    484       8.3667      0.00000
    485       8.4093      0.00000
    486       8.4322      0.00000
    487       8.4563      0.00000
    488       8.4794      0.00000
    489       8.5457      0.00000
    490       8.5834      0.00000
    491       8.6219      0.00000
    492       8.6304      0.00000
    493       8.6627      0.00000
    494       8.6883      0.00000
    495       8.7398      0.00000
    496       8.7501      0.00000
    497       8.7550      0.00000
    498       8.7859      0.00000
    499       8.8509      0.00000
    500       8.8576      0.00000
    501       8.9243      0.00000
    502       8.9358      0.00000
    503       8.9593      0.00000
    504       8.9807      0.00000
    505       9.0051      0.00000
    506       9.0485      0.00000
    507       9.0965      0.00000
    508       9.1040      0.00000
    509       9.1392      0.00000
    510       9.1675      0.00000
    511       9.1988      0.00000
    512       9.2414      0.00000
    513       9.2483      0.00000
    514       9.2774      0.00000
    515       9.3113      0.00000
    516       9.3262      0.00000
    517       9.4017      0.00000
    518       9.4200      0.00000
    519       9.4445      0.00000
    520       9.5129      0.00000
 Fermi energy:         1.2212787539

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2133      1.00000
      2    -140.1410      1.00000
      3    -139.7703      1.00000
      4    -139.7539      1.00000
      5    -138.2009      1.00000
      6    -137.8722      1.00000
      7    -137.7637      1.00000
      8    -137.7207      1.00000
      9    -114.1258      1.00000
     10    -106.7805      1.00000
     11    -106.7283      1.00000
     12    -106.6539      1.00000
     13    -106.6257      1.00000
     14    -106.4763      1.00000
     15    -106.4532      1.00000
     16    -106.4261      1.00000
     17    -106.3351      1.00000
     18    -106.2756      1.00000
     19    -106.2031      1.00000
     20    -106.1792      1.00000
     21    -106.1166      1.00000
     22    -106.1003      1.00000
     23    -105.7875      1.00000
     24     -94.4600      1.00000
     25     -94.4435      1.00000
     26     -94.3940      1.00000
     27     -94.3883      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.917  16.117 -16.339  -0.004   0.015   0.002  -0.004   0.013
 16.117   3.725  -6.565   0.005   0.005   0.005   0.006   0.006
-16.339  -6.565  15.465  -0.006  -0.006  -0.006   0.001  -0.001
 -0.004   0.005  -0.006 -73.499   0.018   0.041 -64.076   0.016
  0.015   0.005  -0.006   0.018 -73.396  -0.012   0.016 -63.990
  0.002   0.005  -0.006   0.041  -0.012 -73.428   0.035  -0.009
 -0.004   0.006   0.001 -64.076   0.016   0.035 -55.915   0.014
  0.013   0.006  -0.001   0.016 -63.990  -0.009   0.014 -55.843
  0.001   0.006  -0.002   0.035  -0.009 -64.016   0.031  -0.007
 -0.025  -0.011   0.040   8.418   0.003   0.013   4.875  -0.003
 -0.021  -0.016   0.041   0.003   8.477  -0.014  -0.003   4.924
 -0.021  -0.012   0.029   0.013  -0.014   8.456   0.006  -0.019
  0.046  -0.004   0.026  -0.003  -0.002  -0.009  -0.001   0.000
  0.022   0.000   0.023   0.004  -0.012  -0.002   0.005  -0.008
  0.042  -0.009   0.019   0.004   0.007   0.000   0.003   0.008
 -0.009   0.008   0.026  -0.002  -0.006   0.005   0.000  -0.002
  0.039  -0.007   0.020   0.009   0.000  -0.004   0.009   0.001
 -0.023   0.008  -0.050   0.009   0.010   0.019   0.009   0.007
 -0.002   0.006  -0.047   0.004   0.018   0.010   0.005   0.017
 -0.039   0.009  -0.005  -0.003  -0.000   0.001  -0.004   0.002
  0.036   0.004  -0.070   0.010   0.018   0.013   0.007   0.015
 -0.030   0.008  -0.022  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.017  -0.015  -0.030  -0.018  -0.016
 -0.012  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.026
  0.034  -0.004   0.006   0.004  -0.014   0.001   0.004  -0.015
 -0.049  -0.030   0.009  -0.015  -0.030  -0.031  -0.016  -0.030
  0.023  -0.009   0.007   0.003  -0.007  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.009   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.015   0.001   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.002   0.004   0.003   0.010  -0.031  -0.001   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.884  16.077 -16.337   0.005   0.034   0.019   0.005   0.031
 16.077   3.747  -6.501   0.001  -0.006  -0.004  -0.000  -0.005
-16.337  -6.501  15.851   0.022   0.035   0.033   0.013   0.022
  0.005   0.001   0.022 -73.362   0.003   0.015 -63.968   0.009
  0.034  -0.006   0.035   0.003 -73.317  -0.007   0.009 -63.923
  0.019  -0.004   0.033   0.015  -0.007 -73.343   0.019   0.003
  0.005  -0.000   0.013 -63.968   0.009   0.019 -55.827   0.012
  0.031  -0.005   0.022   0.009 -63.923   0.003   0.012 -55.783
  0.018  -0.005   0.018   0.019   0.003 -63.946   0.021   0.009
  0.006  -0.001  -0.026   8.510  -0.060  -0.054   4.966  -0.067
  0.029   0.001  -0.030  -0.060   8.457  -0.089  -0.067   4.906
  0.026   0.003  -0.046  -0.054  -0.089   8.457  -0.062  -0.098
  0.020   0.029  -0.038   0.003   0.011   0.002   0.001   0.010
  0.008   0.031  -0.039   0.012  -0.002   0.011   0.009  -0.003
  0.022   0.009  -0.017   0.008   0.012   0.004   0.008   0.008
  0.000   0.046  -0.053   0.011   0.010   0.022   0.010   0.007
  0.011   0.015  -0.021   0.017   0.005  -0.000   0.017   0.004
  0.030  -0.014  -0.067  -0.006  -0.008  -0.000  -0.007  -0.005
  0.042  -0.016  -0.070  -0.013  -0.001  -0.008  -0.012  -0.000
 -0.005  -0.004  -0.013  -0.007  -0.014  -0.001  -0.004  -0.013
  0.071  -0.024  -0.109  -0.008  -0.013  -0.018  -0.005  -0.011
  0.013  -0.007  -0.029  -0.010  -0.003  -0.005  -0.008  -0.002
 -0.079  -0.040   0.020   0.030   0.008   0.017   0.029   0.007
 -0.089  -0.041   0.021   0.032   0.022   0.008   0.031   0.021
 -0.017  -0.012   0.009  -0.003   0.035  -0.012  -0.003   0.033
 -0.135  -0.060   0.032   0.008   0.038   0.036   0.007   0.037
 -0.038  -0.019   0.008  -0.010   0.002   0.029  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.011   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.002  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.031  -0.032  -0.052  -0.033  -0.030
 -0.007   0.005  -0.005  -0.041  -0.077  -0.067  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.046  -0.022  -0.033  -0.052
  0.003  -0.001   0.003   0.017  -0.000   0.025   0.021  -0.002
 -0.003   0.004  -0.003  -0.022  -0.051  -0.044  -0.019  -0.060
 -0.004   0.000  -0.002  -0.011  -0.033  -0.030  -0.004  -0.034
  0.001   0.000   0.001   0.016   0.005  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.079   0.043  -0.124  -0.085  -0.046   0.004   0.004   0.003  -0.156  -0.157  -0.044  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.289   0.271   0.292  -0.323  -0.289  -0.313   0.011   0.008   0.008   0.020   0.026  -0.013   0.047
  0.001   0.079  -0.002   0.271   2.439   0.371  -0.289  -0.482  -0.396   0.007   0.015   0.010   0.031   0.036   0.018   0.043
  0.001   0.043  -0.002   0.292   0.371   2.501  -0.313  -0.396  -0.550   0.008   0.010   0.016   0.074   0.045   0.007   0.083
 -0.000  -0.124   0.001  -0.323  -0.289  -0.313   0.364   0.308   0.334  -0.010  -0.008  -0.009  -0.021  -0.028   0.014  -0.051
 -0.001  -0.085   0.002  -0.289  -0.482  -0.396   0.308   0.533   0.421  -0.008  -0.014  -0.011  -0.034  -0.039  -0.019  -0.047
 -0.001  -0.046   0.002  -0.313  -0.396  -0.550   0.334   0.421   0.607  -0.009  -0.011  -0.016  -0.080  -0.049  -0.008  -0.090
 -0.000   0.004  -0.000   0.011   0.007   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.156   0.000   0.020   0.031   0.074  -0.021  -0.034  -0.080   0.000   0.001   0.002   1.963  -0.033  -0.017  -0.039
 -0.001  -0.157   0.000   0.026   0.036   0.045  -0.028  -0.039  -0.049   0.000   0.001   0.002  -0.033   1.972  -0.012  -0.039
 -0.000  -0.044  -0.000  -0.013   0.018   0.007   0.014  -0.019  -0.008   0.000  -0.000   0.001  -0.017  -0.012   1.998  -0.016
 -0.001  -0.224   0.000   0.047   0.043   0.083  -0.051  -0.047  -0.090   0.002   0.001   0.002  -0.039  -0.039  -0.016   1.949
 -0.000  -0.070   0.000   0.025   0.023   0.000  -0.028  -0.026  -0.000   0.002   0.001  -0.000  -0.016  -0.014  -0.010  -0.018
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.022   0.029  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.019  -0.024  -0.022   0.021   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
 -0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.039  -0.039   0.025   0.042   0.042  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.002   0.000  -0.006  -0.011  -0.017   0.007   0.012   0.019  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.008  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.020  -0.022   0.014   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.005   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.015  -0.008  -0.008  -0.011   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.009  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.001   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.651  -0.001   0.282   0.315   0.329  -0.307  -0.344  -0.359   0.009   0.010   0.010   0.133   0.133   0.069   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.282  -0.001   0.120   0.114   0.121  -0.127  -0.128  -0.135   0.004   0.003   0.004   0.078   0.078  -0.005   0.046
  0.001   0.315  -0.001   0.114   0.143   0.136  -0.128  -0.159  -0.153   0.003   0.004   0.004   0.042   0.074   0.068   0.100
  0.001   0.329  -0.001   0.121   0.136   0.158  -0.135  -0.153  -0.173   0.004   0.004   0.005   0.078   0.043  -0.001   0.101
 -0.000  -0.307   0.001  -0.127  -0.128  -0.135   0.135   0.144   0.151  -0.004  -0.004  -0.004  -0.085  -0.084   0.006  -0.050
 -0.001  -0.344   0.001  -0.128  -0.159  -0.153   0.144   0.176   0.172  -0.004  -0.005  -0.005  -0.046  -0.081  -0.075  -0.108
 -0.001  -0.359   0.001  -0.135  -0.153  -0.173   0.151   0.172   0.191  -0.004  -0.005  -0.006  -0.085  -0.046   0.001  -0.110
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.133  -0.001   0.078   0.042   0.078  -0.085  -0.046  -0.085   0.003   0.002   0.003   0.020   0.024   0.014   0.033
  0.000   0.133  -0.001   0.078   0.074   0.043  -0.084  -0.081  -0.046   0.003   0.003   0.002   0.024   0.021   0.012   0.034
  0.000   0.069  -0.001  -0.005   0.068  -0.001   0.006  -0.075   0.001  -0.000   0.003  -0.000   0.014   0.012   0.000   0.016
  0.001   0.181  -0.001   0.046   0.100   0.101  -0.050  -0.108  -0.110   0.002   0.004   0.004   0.033   0.034   0.016   0.041
  0.000   0.079  -0.001  -0.017   0.027   0.068   0.019  -0.029  -0.074  -0.001   0.001   0.003   0.014   0.015   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
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 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
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  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


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


    FORLOC:  cpu time      0.0070: real time      0.0071
    FORNL :  cpu time      0.2594: real time      0.2600
    STRESS:  cpu time      2.6867: real time      2.6935
    FORCOR:  cpu time      0.4185: real time      0.4197
    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   965.38881   965.38881   965.38881
  Ewald     155.93307  1936.87155 -3573.88841  1613.96505  -748.60567  1655.80652
  Hartree 23269.87687 24867.81532 19844.32031  1455.73391  -725.96140  1521.36596
  E(xc)   -4580.91354 -4581.04216 -4580.11029     0.36855    -0.13275     0.25131
  Local  -38784.60952-42167.88341-31631.30133 -3068.57624  1481.45461 -3170.67764
  n-local   427.29048   432.19660   418.25357    -3.53051     8.37992     0.92963
  augment  3760.67609  3760.95915  3762.88062     0.45287    -1.33169    -0.98958
  Kinetic 14786.06503 14785.47560 14794.41486     1.79243   -13.89940    -6.50403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29272    -0.21855    -0.04186     0.20607    -0.09637     0.18218
  in kB      -0.19779    -0.14768    -0.02829     0.13924    -0.06512     0.12310
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.10
      direct lattice vectors                 reciprocal lattice vectors
    13.724339302  0.056267080  0.014571571     0.072691629  0.041942793 -0.000313969
    -6.818193410 11.817053129  0.046577569    -0.000345675  0.084425703 -0.000427199
     0.020365758  0.073889131 14.585947262    -0.000071516 -0.000311500  0.068560818

  length of vectors
    13.724462379 13.643044950 14.586148631     0.083924784  0.084427491  0.068561563


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.382E+03 0.115E+03 0.143E+03   -.385E+03 -.120E+03 -.147E+03   0.356E+01 0.475E+01 0.368E+01
   -.201E+03 0.161E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.343E+01 -.612E+01 -.186E+01
   -.335E+03 0.378E+03 -.233E+03   0.339E+03 -.372E+03 0.235E+03   -.429E+01 -.608E+01 -.182E+01
   0.261E+03 -.128E+03 0.976E+02   -.266E+03 0.121E+03 -.100E+03   0.524E+01 0.724E+01 0.235E+01
   0.303E+03 -.288E+03 0.299E+03   -.308E+03 0.282E+03 -.301E+03   0.445E+01 0.634E+01 0.212E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.170E+03 -.180E+03   0.122E+01 0.778E+01 -.296E+01
   0.427E+03 -.110E+03 0.304E+03   -.430E+03 0.104E+03 -.303E+03   0.338E+01 0.604E+01 -.960E+00
   -.285E+03 0.921E+02 -.260E+03   0.288E+03 -.866E+02 0.257E+03   -.280E+01 -.551E+01 0.245E+01
   -.568E+03 0.150E+03 -.402E+03   0.574E+03 -.145E+03 0.399E+03   -.606E+01 -.477E+01 0.295E+01
   -.178E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.114E+03   0.666E+00 0.155E+01 -.745E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.476E+02 -.148E+03   -.372E+00 0.738E+00 -.776E+00
   -.503E+02 0.187E+03 0.149E+03   0.465E+02 -.190E+03 -.152E+03   0.378E+01 0.306E+01 0.353E+01
   -.285E+03 0.506E+01 -.107E+03   0.285E+03 -.437E+01 0.105E+03   0.102E+00 -.677E+00 0.134E+01
   0.862E+02 -.165E+03 -.899E+02   -.825E+02 0.170E+03 0.939E+02   -.377E+01 -.508E+01 -.404E+01
   0.165E+03 0.163E+03 -.658E+02   -.164E+03 -.162E+03 0.654E+02   -.325E+00 -.137E+01 0.454E+00
   -.115E+03 0.288E+03 0.148E+03   0.110E+03 -.283E+03 -.149E+03   0.547E+01 -.468E+01 0.150E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.399E+01 0.318E+01 -.821E+01
   -.427E+03 -.148E+03 0.411E+03   0.430E+03 0.146E+03 -.405E+03   -.357E+01 0.156E+01 -.617E+01
   0.794E+02 0.431E+03 0.295E+03   -.824E+02 -.423E+03 -.298E+03   0.298E+01 -.769E+01 0.326E+01
   -.171E+02 -.317E+03 -.250E+03   0.187E+02 0.308E+03 0.251E+03   -.161E+01 0.823E+01 -.118E+01
   0.220E+03 0.147E+03 -.287E+03   -.222E+03 -.146E+03 0.280E+03   0.285E+01 -.815E+00 0.747E+01
   -.516E+02 -.522E+03 -.306E+03   0.563E+02 0.523E+03 0.308E+03   -.470E+01 -.125E+01 -.190E+01
   0.388E+03 0.177E+03 -.296E+03   -.392E+03 -.174E+03 0.287E+03   0.323E+01 -.292E+01 0.834E+01
   -.359E+02 -.989E+02 -.562E+02   0.363E+02 0.994E+02 0.567E+02   -.387E+00 -.483E+00 -.421E+00
   -.150E+02 -.123E+03 -.127E+03   0.153E+02 0.121E+03 0.132E+03   -.319E+00 0.147E+01 -.475E+01
   0.135E+03 0.364E+02 -.109E+03   -.139E+03 -.368E+02 0.107E+03   0.348E+01 0.468E+00 0.247E+01
   0.185E+03 0.846E+02 -.956E+02   -.187E+03 -.827E+02 0.920E+02   0.253E+01 -.203E+01 0.372E+01
   0.114E+03 -.191E+02 -.399E+02   -.113E+03 0.210E+02 0.373E+02   -.177E+01 -.193E+01 0.273E+01
   0.401E+02 -.210E+03 -.132E+03   -.396E+02 0.210E+03 0.136E+03   -.531E+00 0.619E+00 -.439E+01
   -.834E+02 0.764E+02 -.564E+02   0.834E+02 -.759E+02 0.566E+02   0.757E-01 -.425E+00 -.231E+00
   0.255E+02 0.135E+03 0.869E+02   -.261E+02 -.135E+03 -.912E+02   0.642E+00 -.663E+00 0.444E+01
   -.138E+03 -.263E+01 0.499E+02   0.140E+03 0.106E+01 -.461E+02   -.254E+01 0.162E+01 -.390E+01
   -.512E+01 0.195E+03 0.161E+03   0.472E+01 -.194E+03 -.166E+03   0.440E+00 -.104E+01 0.489E+01
   0.172E+02 0.972E+02 0.836E+02   -.174E+02 -.976E+02 -.838E+02   0.185E+00 0.517E+00 0.132E+00
   -.179E+03 -.106E+03 0.166E+03   0.182E+03 0.107E+03 -.164E+03   -.345E+01 -.101E+01 -.213E+01
   0.903E+02 -.639E+02 0.813E+02   -.898E+02 0.636E+02 -.811E+02   -.534E+00 0.333E+00 -.241E+00
   -.106E+03 0.439E+01 0.613E+02   0.104E+03 -.646E+01 -.584E+02   0.186E+01 0.218E+01 -.298E+01
   -.178E+03 0.251E+02 -.204E+03   0.180E+03 -.488E+02 0.220E+03   -.142E+01 0.238E+02 -.165E+02
   -.137E+03 0.701E+01 -.297E+03   0.138E+03 -.356E+02 0.312E+03   -.973E+00 0.286E+02 -.158E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.150E+03 0.358E+03   -.792E+01 -.123E+02 -.256E+02
   -.289E+03 -.405E+02 0.207E+03   0.312E+03 0.434E+02 -.213E+03   -.232E+02 -.287E+01 0.587E+01
   0.163E+03 -.133E+02 0.237E+03   -.166E+03 0.409E+02 -.251E+03   0.379E+01 -.276E+02 0.134E+02
   0.177E+03 -.856E+01 -.350E+03   -.166E+03 0.183E+02 0.374E+03   -.104E+02 -.976E+01 -.236E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.900E+00
   0.501E+02 -.220E+03 -.251E+03   -.296E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.239E+01 -.245E+02 0.162E+02
   0.511E+02 0.702E+02 0.398E+03   -.488E+02 -.438E+02 -.415E+03   -.233E+01 -.265E+02 0.178E+02
   -.263E+02 -.591E+02 -.344E+03   0.289E+02 0.324E+02 0.360E+03   -.268E+01 0.269E+02 -.161E+02
   -.970E+02 0.731E+02 0.323E+03   0.114E+03 -.725E+02 -.331E+03   -.167E+02 -.674E+00 0.784E+01
   0.210E+03 -.126E+02 -.172E+03   -.230E+03 0.100E+02 0.173E+03   0.196E+02 0.260E+01 -.589E+00
   -.154E+03 0.168E+03 0.242E+03   0.144E+03 -.183E+03 -.263E+03   0.103E+02 0.142E+02 0.213E+02
   0.161E+02 -.131E+03 -.408E+03   -.322E+02 0.132E+03 0.415E+03   0.163E+02 -.105E+01 -.693E+01
   -.494E+02 0.197E+03 0.267E+03   0.285E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.722E+02 0.131E+03 -.122E+03   -.959E+02 -.119E+03 0.126E+03   0.238E+02 -.122E+02 -.412E+01
   -.162E+03 0.481E+02 0.421E+03   0.154E+03 -.591E+02 -.446E+03   0.821E+01 0.110E+02 0.257E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.617E+01 -.322E+02 -.635E+01
   -.169E+03 -.307E+03 0.375E+02   0.161E+03 0.340E+03 -.317E+02   0.772E+01 -.330E+02 -.580E+01
   0.391E+03 -.632E+02 -.239E+02   -.419E+03 0.494E+02 0.381E+02   0.275E+02 0.138E+02 -.142E+02
   -.207E+03 0.219E+03 -.229E+03   0.215E+03 -.224E+03 0.244E+03   -.773E+01 0.489E+01 -.151E+02
   -.988E+02 -.362E+03 0.104E+03   0.853E+02 0.394E+03 -.104E+03   0.135E+02 -.320E+02 0.198E+00
   0.426E+03 -.167E+03 -.972E+01   -.455E+03 0.166E+03 0.230E+02   0.292E+02 0.106E+01 -.134E+02
   -.187E+03 0.224E+03 -.157E+03   0.196E+03 -.233E+03 0.169E+03   -.882E+01 0.948E+01 -.113E+02
   0.420E+03 -.231E+03 0.651E+02   -.452E+03 0.228E+03 -.536E+02   0.314E+02 0.228E+01 -.115E+02
   -.681E+02 0.342E+03 0.498E+02   0.919E+02 -.352E+03 -.343E+02   -.238E+02 0.975E+01 -.155E+02
   0.159E+03 -.290E+03 0.103E+03   -.168E+03 0.298E+03 -.113E+03   0.941E+01 -.787E+01 0.104E+02
   -.387E+03 0.196E+03 -.522E+02   0.418E+03 -.193E+03 0.420E+02   -.306E+02 -.286E+01 0.102E+02
   0.276E+03 -.294E+03 0.159E+03   -.289E+03 0.309E+03 -.168E+03   0.128E+02 -.146E+02 0.956E+01
   0.560E+02 -.271E+03 -.335E+02   -.765E+02 0.276E+03 0.182E+02   0.206E+02 -.459E+01 0.153E+02
   -.429E+03 0.389E+02 0.746E+02   0.458E+03 -.263E+02 -.908E+02   -.286E+02 -.126E+02 0.162E+02
   -.415E+03 0.248E+03 -.296E+02   0.444E+03 -.247E+03 0.140E+02   -.286E+02 -.524E+00 0.156E+02
   0.173E+03 0.322E+03 -.130E+03   -.160E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.145E+01
   0.180E+03 0.290E+03 -.963E+02   -.173E+03 -.321E+03 0.906E+02   -.735E+01 0.313E+02 0.567E+01
   0.164E+03 0.366E+03 -.214E+02   -.157E+03 -.401E+03 0.165E+02   -.647E+01 0.348E+02 0.495E+01
   0.575E+02 -.111E+03 -.310E+03   -.355E+02 0.115E+03 0.334E+03   -.220E+02 -.375E+01 -.242E+02
   0.452E+02 -.228E+03 -.353E+03   -.217E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.852E+02 0.105E+03 -.324E+03   -.964E+02 -.841E+02 0.341E+03   0.113E+02 -.211E+02 -.175E+02
   -.515E+02 0.268E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.233E+02 0.146E+02 0.235E+02
   -.101E+03 -.999E+02 0.242E+03   0.114E+03 0.774E+02 -.255E+03   -.134E+02 0.226E+02 0.129E+02
   0.191E+03 0.150E+03 -.340E+03   -.204E+03 -.128E+03 0.356E+03   0.128E+02 -.227E+02 -.169E+02
   -.614E+02 0.134E+03 0.334E+03   0.399E+02 -.140E+03 -.359E+03   0.216E+02 0.619E+01 0.247E+02
   0.124E+03 0.120E+03 -.190E+03   -.143E+03 -.104E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.219E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.179E+03 -.163E+03 0.420E+03   0.190E+03 0.141E+03 -.435E+03   -.112E+02 0.217E+02 0.158E+02
   0.661E+02 -.364E+03 -.402E+03   -.430E+02 0.378E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.365E+02 0.300E+03 0.396E+03   0.126E+02 -.311E+03 -.416E+03   0.239E+02 0.108E+02 0.202E+02
   0.244E+03 -.989E+02 0.381E+03   -.257E+03 0.977E+02 -.403E+03   0.131E+02 0.124E+01 0.221E+02
   -.196E+03 0.734E+02 -.388E+03   0.207E+03 -.714E+02 0.408E+03   -.103E+02 -.201E+01 -.199E+02
   0.254E+03 -.103E+03 0.442E+03   -.263E+03 0.100E+03 -.463E+03   0.949E+01 0.251E+01 0.202E+02
   0.178E+03 -.173E+02 0.300E+03   -.175E+03 0.375E+02 -.323E+03   -.383E+01 -.202E+02 0.227E+02
   -.169E+03 0.656E+01 -.280E+03   0.163E+03 -.256E+02 0.302E+03   0.599E+01 0.191E+02 -.218E+02
   -.329E+03 0.170E+03 -.501E+03   0.340E+03 -.170E+03 0.525E+03   -.117E+02 -.651E+00 -.236E+02
   0.111E+03 -.232E+03 -.670E+02   -.114E+03 0.244E+03 0.467E+02   0.333E+01 -.121E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.221E+03   0.584E+01 -.156E+02 0.729E+01
   0.126E+03 0.290E+03 -.831E+02   -.127E+03 -.307E+03 0.576E+02   0.496E+00 0.176E+02 0.256E+02
   -.485E+03 0.516E+02 0.527E+02   0.508E+03 -.578E+02 -.600E+02   -.231E+02 0.626E+01 0.731E+01
   0.230E+03 0.390E+03 -.560E+01   -.236E+03 -.413E+03 -.191E+02   0.592E+01 0.229E+02 0.248E+02
   0.106E+03 0.274E+03 -.980E-01   -.106E+03 -.298E+03 -.228E+02   -.335E+00 0.235E+02 0.229E+02
   -.353E+03 0.675E+02 -.681E+02   0.376E+03 -.745E+02 0.493E+02   -.232E+02 0.702E+01 0.188E+02
   -.605E+03 0.715E+02 0.106E+03   0.626E+03 -.764E+02 -.114E+03   -.209E+02 0.490E+01 0.794E+01
   0.166E+03 -.387E+03 -.171E+03   -.166E+03 0.401E+03 0.163E+03   0.343E+00 -.145E+02 0.879E+01
   0.433E+03 -.602E+02 -.124E+03   -.451E+03 0.647E+02 0.131E+03   0.190E+02 -.444E+01 -.735E+01
   -.853E+02 0.303E+03 0.169E+03   0.854E+02 -.319E+03 -.161E+03   -.112E+00 0.163E+02 -.810E+01
   0.532E+03 -.348E+02 -.762E+02   -.552E+03 0.390E+02 0.835E+02   0.200E+02 -.414E+01 -.737E+01
   0.365E+03 -.574E+02 0.106E+03   -.390E+03 0.649E+02 -.876E+02   0.251E+02 -.749E+01 -.184E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.826E+02   -.287E+01 0.119E+02 -.208E+02
   -.187E+03 0.411E+03 0.221E+03   0.195E+03 -.428E+03 -.214E+03   -.740E+01 0.169E+02 -.753E+01
   -.177E+03 -.328E+03 -.210E+02   0.182E+03 0.354E+03 0.446E+02   -.483E+01 -.260E+02 -.237E+02
   -.971E+02 -.266E+03 0.405E+02   0.976E+02 0.288E+03 -.169E+02   -.463E+00 -.219E+02 -.236E+02
   -.197E+03 -.431E+03 0.878E+02   0.198E+03 0.450E+03 -.637E+02   -.101E+01 -.196E+02 -.241E+02
 -----------------------------------------------------------------------------------------------
   0.555E+01 -.359E+01 -.224E+01   0.483E-12 -.176E-11 -.151E-11   -.573E+01 0.423E+01 0.221E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26705      4.08637      5.17848         0.044835      0.027668      0.091552
      1.53956      5.24109     11.29972        -0.000375     -0.001870     -0.008501
      8.42513      1.28184      6.39517        -0.012377     -0.007528      0.057878
     -1.51723     10.67717      8.22012        -0.012452      0.001476     -0.008416
      5.40043      6.69527      3.30087         0.003538     -0.007901     -0.013264
     -2.99164      8.00502      8.13154         0.022120      0.008396     -0.006206
      3.74915      4.08762      3.31251         0.007163     -0.004426     -0.008606
      3.16171      7.86955     11.24076         0.002754      0.001235     -0.010104
      9.89808      3.93806      6.48162         0.030046     -0.031502     -0.037431
     -3.66903     11.86357     13.09953         0.002594     -0.000313      0.012541
     -1.52327      2.75331     13.00999        -0.008318     -0.010285      0.008144
      5.36974      9.17823     13.13396         0.012934      0.011941      0.003033
      8.45584      9.19204      1.63004         0.009765      0.012652     -0.009821
      1.57069      2.77367      1.52196        -0.030909     -0.031738     -0.003535
     10.59198      0.07286      1.53589         0.018461     -0.003506     -0.022497
     -1.51341      5.31669      8.17707        -0.001498     -0.010017      0.002742
      3.12481      7.85640      8.19329        -0.012374     -0.003187      0.010251
      9.99259      3.89339      3.37552        -0.016345      0.013207     -0.010010
      5.31885      1.33073      3.36816        -0.006482      0.012493     -0.040273
      1.63869     10.62615     11.21730         0.003737      0.001945      0.042632
     -3.04620      8.03793     11.26940        -0.006363     -0.003309      0.025237
      8.40689      6.69558      6.40612        -0.010993      0.026596      0.029058
      3.81055      4.09231      6.42724        -0.016691     -0.018069     -0.002364
     -1.50436      2.68366      1.62632        -0.007942      0.006300      0.001328
     -1.44027     10.73112     11.35566        -0.012107      0.004401     -0.023151
     -1.48103      5.29688     11.36644         0.018329     -0.000737     -0.008342
      5.37141      1.32547      6.49494         0.009749      0.002312     -0.001651
      5.40965      9.15725      1.67079        -0.034506      0.005837     -0.009497
      5.37160      6.80654      6.44182         0.002527      0.008419     -0.014621
     -3.65896     11.79233      1.60760         0.008162      0.009899     -0.004721
      1.52194      5.15446      8.16512        -0.018328     -0.009983      0.004524
      1.54839     10.65104      8.14408        -0.003162     -0.015557      0.005289
      8.40882      1.18080      3.27500         0.020568      0.024526     -0.011338
      8.43004      9.25446     13.01344        -0.005150     -0.004450     -0.009675
      8.42682      6.65717      3.23429        -0.015364     -0.026630     -0.003694
     10.64418      0.13640     13.05714         0.002649      0.000096      0.007351
      1.53149      2.77149     12.95698         0.007100      0.000211      0.010011
     11.69811      1.33321      1.96547        -0.015332     -0.009051      0.013692
     -1.90151      9.32766     11.67651        -0.005747     -0.011729      0.003348
      0.01386      5.48706     11.82898         0.014883     -0.007258     -0.010526
     -1.74158      7.00508      8.00099         0.038247      0.020953      0.032130
      1.94433      6.58891      7.87996         0.011159      0.012100     -0.010063
      6.87252      1.46289      6.89401         0.008857     -0.027963     -0.005472
      4.90905     10.87794     13.11270         0.012862     -0.016859      0.011869
      6.81414      9.48273      2.16182         0.028471      0.005760      0.005318
     -4.80019     10.61642     12.67571         0.009889      0.008795     -0.016332
      8.94089      2.55012      2.91308        -0.011127     -0.002444      0.010762
      4.93898      5.39075      6.79197        -0.026891      0.027110      0.020262
      4.84058      2.92705      3.13063        -0.026831     -0.020060     -0.037375
      1.97984      8.96630     11.22657        -0.001443      0.004809     -0.006012
      0.04807     10.42564      7.78236        -0.026888      0.001693     -0.002551
      8.59041      4.94343      6.45988         0.088799      0.001360      0.050342
      0.12112      2.44079     12.48601        -0.022744      0.000016      0.000142
      2.14675      1.11537      1.62608         0.003466      0.022588      0.002953
      6.93290      6.48800      2.76658        -0.024734     -0.017992      0.009087
     11.37546      3.80143      2.32487        -0.017411     -0.006233      0.015247
     -2.30237     11.78341     12.02092        -0.005797      0.003505      0.005803
     -2.08115      4.17707     12.19812        -0.006105     -0.011043      0.019970
     10.99580      4.38266      7.52499         0.028509      0.044049      0.027474
      4.37898      7.82428      6.97276        -0.004114      0.008063     -0.001233
      4.81298      0.24848      7.46089        -0.008627     -0.031254      0.009202
      4.29555      8.18286     12.30732        -0.005070      0.008733     -0.004194
      4.82271      8.05219      2.59626         0.000811     -0.040830      0.022720
      4.35160      0.20602      2.47011         0.013241      0.001285      0.003214
     -4.18631      7.62885      7.15148         0.025669     -0.037099     -0.004948
      2.09967      3.89683     12.04010        -0.001878      0.027029     -0.021890
      2.51668      3.90881      2.32509        -0.037295      0.024503     -0.005114
      2.68589     11.60642     12.16575        -0.014561     -0.026570     -0.018991
      9.04855      7.74513      2.37892         0.009485      0.013307     -0.020178
      2.09606     11.69362      7.14240        -0.006182      0.037038     -0.035971
      2.51406      4.15599      7.60078         0.000861     -0.001544     -0.018604
     -4.41387      8.15862     12.32858         0.013382     -0.007339     -0.004986
      9.23542      0.08691      2.62477        -0.028080      0.010207      0.027320
     -0.06928      2.77949      2.10442         0.027043     -0.005947      0.002523
      0.00202     10.94798     11.74237         0.023180     -0.000867      0.004336
     -2.19379      6.58177     11.69452        -0.007778      0.013329     -0.008464
      0.12615      4.88413      7.65595        -0.021987     -0.000258      0.000384
      2.28255      9.37114      7.90143        -0.000831     -0.000304      0.002934
      4.65374      2.59727      6.82068        -0.022093     -0.003232      0.000520
      7.00057      9.10585     12.52141        -0.012944      0.000145      0.003199
      4.50421     10.34931      1.84239        -0.002683      0.004584     -0.011903
      2.44836      1.59197     12.74377         0.002226     -0.016786      0.003071
      9.13548      5.35509      2.95870        -0.017266      0.004335      0.020890
      6.76934      7.07543      6.94861         0.025039     -0.000315     -0.009094
      6.96471      1.00425      2.88685        -0.016660      0.022637      0.003568
     -2.42699      9.51106      7.70022         0.002012      0.010471      0.007392
      2.46889      6.44414     11.69312        -0.010625     -0.026728     -0.000808
      4.48031      5.49841      2.88143         0.027962      0.039863     -0.020675
     11.24262      1.44948     12.56782         0.010837      0.019874     -0.003284
     -4.32683     10.50229      2.07051        -0.019180     -0.019019      0.014763
      9.31776      2.45498      6.94862         0.023822     -0.007310     -0.009741
     -1.58112      2.92289      0.12114        -0.007155     -0.007919     -0.022552
     -1.57009     10.97682      9.80914         0.005029     -0.002639     -0.007920
     -1.47957      4.93280      9.90735        -0.005384     -0.013836     -0.005203
      3.75654      7.69146      9.75744        -0.004735     -0.000265      0.002348
      5.23788      0.82970      5.07957         0.003845      0.010605      0.004511
      5.41566      8.63384      0.25092         0.007755     -0.006987     -0.021838
     -3.16335     11.63191      0.16121        -0.007562     -0.006649     -0.016366
     10.47352      3.78519      4.99911         0.003437     -0.020246     -0.018094
      5.38855      7.00649      4.89196        -0.010024     -0.015621     -0.035677
     -3.50043      8.14278      9.64549        -0.004039     -0.000628      0.004635
      1.52273      4.91169      9.71361         0.003199      0.005102      0.019628
      3.25871      4.20299      4.83735         0.001598      0.010301     -0.007645
     10.08165      0.31175     14.47473        -0.000036      0.005707      0.013090
      8.49720      9.02548     14.51800        -0.004991      0.014533      0.032633
      8.54017      0.93962      4.82228         0.007587      0.008732     -0.069723
      1.66818     11.21436      9.53836        -0.009696     -0.002242     -0.013576
      1.54196      3.26124     14.38645        -0.003882     -0.003056      0.006759
      8.42129      7.08062      4.68198         0.007952     -0.005601      0.025112
 -----------------------------------------------------------------------------------
    total drift:                               -0.175290      0.643321     -0.035989


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23450362 eV

  energy  without entropy=    -1009.23450362  energy(sigma->0) =    -1009.23450362
 
 d Force = 0.6144519E-02[ 0.264E-02, 0.965E-02]  d Energy = 0.6632667E-02-0.488E-03
 d Force =-0.2284308E+01[-0.225E+01,-0.232E+01]  d Ewald  =-0.2131022E+01-0.153E+00


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


    POTLOK:  cpu time      2.3209: real time      2.3268


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


 stress matrix after NEB project (eV)
     -0.29272      0.20795      0.18218
      0.20607     -0.21855     -0.09881
      0.18363     -0.09637     -0.04186
  FORCES: max atom, RMS     0.105628    0.031344
  FORCE total and by dimension    0.327245    0.091552
  Stress total and by dimension    0.553957    0.292717
 Conjugate gradient step on ions:
 trial-energy change:   -0.006633  1 .order   -0.006423   -0.010132   -0.002714
  (g-gl).g = 0.229E-01      g.g   = 0.292E-01  gl.gl    = 0.202E-01
 g(Force)  = 0.258E-01   g(Stress)= 0.342E-02 ortho     = 0.454E-02
 gamma     =   1.12997
 trial     =   0.29487
 opt step  =   0.38323  (harmonic =   0.40274) maximal distance =0.01811708
 next E    = -1009.234916   (d E  =  -0.00704)


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45435.09 KBytes
  max/ min on nodes  :       1575.45        982.55

    ORTHCH:  cpu time      0.1619: real time      0.1623
    POTLOK:  cpu time      2.2117: real time      2.2174
    EDDIAG:  cpu time      0.4939: real time      0.4953
     LOOP+:  cpu time    145.5518: real time    145.9464


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.8647: real time      2.8722
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8720: real time      2.8795

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1060521E-02  (-0.7436857E-01)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3273069 magnetization       0.0753508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.15975614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53846693
  PAW double counting   =     84585.25983068   -92019.67309005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81373399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23343851 eV

  energy without entropy =    -1009.23343851  energy(sigma->0) =    -1009.23343851


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




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


    TRIAL :  cpu time      2.9669: real time      2.9746
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9681: real time      2.9759

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1576300E-02  (-0.1576299E-02)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3273069 magnetization       0.0753508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.15975614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53846693
  PAW double counting   =     84585.25983068   -92019.67309005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81531029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23501481 eV

  energy without entropy =    -1009.23501481  energy(sigma->0) =    -1009.23501481


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




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


    TRIAL :  cpu time      2.9599: real time      2.9676
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9608: real time      2.9689

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1279519E-03  (-0.1279526E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3273069 magnetization       0.0753508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.15975614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53846693
  PAW double counting   =     84585.25983068   -92019.67309005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81543824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23514276 eV

  energy without entropy =    -1009.23514276  energy(sigma->0) =    -1009.23514276


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




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


    TRIAL :  cpu time      2.1052: real time      2.1107
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1064: real time      2.1120

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.5117778E-05  (-0.5117650E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.3273069 magnetization       0.0753508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.15975614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53846693
  PAW double counting   =     84585.25983068   -92019.67309005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81544336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23514788 eV

  energy without entropy =    -1009.23514788  energy(sigma->0) =    -1009.23514788


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8428: real time      1.8476
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      1.9884: real time      1.9941

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.5918264E-06  (-0.5919026E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3216357 magnetization       0.0755804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.15975614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53846693
  PAW double counting   =     84585.25983068   -92019.67309005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.81544395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23514847 eV

  energy without entropy =    -1009.23514847  energy(sigma->0) =    -1009.23514847


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.7899: real time      1.7946
    TRIAL :  cpu time      1.8561: real time      1.8612
    CORREC:  cpu time      3.1345: real time      3.1428
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3815: real time      7.4013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4636296E-03  (-0.3704334E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3232058 magnetization       0.0756105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67981.65166850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41324942
  PAW double counting   =     84590.04488460   -92024.27431518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.38260651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23561210 eV

  energy without entropy =    -1009.23561210  energy(sigma->0) =    -1009.23561210


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      1.7972: real time      1.8018
    TRIAL :  cpu time      1.9298: real time      1.9351
    CORREC:  cpu time      3.2734: real time      3.2820
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.6082: real time      7.6288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3564094E-04  (-0.2227007E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3279357 magnetization       0.0756438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67981.97644589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42682033
  PAW double counting   =     84590.29974879   -92024.67346057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.92715446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23564774 eV

  energy without entropy =    -1009.23564774  energy(sigma->0) =    -1009.23564774


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




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


    POTLOK:  cpu time      0.4824: real time      0.4835
    SETDIJ:  cpu time      1.7882: real time      1.7928
    TRIAL :  cpu time      1.8433: real time      1.8483
    CORREC:  cpu time      3.2608: real time      3.2694
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.5210: real time      7.5411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6912675E-04  (-0.2259493E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3284954 magnetization       0.0754121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.32371534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56447599
  PAW double counting   =     84587.01571603   -92021.35362623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.75327313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23557862 eV

  energy without entropy =    -1009.23557862  energy(sigma->0) =    -1009.23557862


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.8202: real time      1.8249
    TRIAL :  cpu time      1.7984: real time      1.8034
    CORREC:  cpu time      3.1172: real time      3.1253
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3376: real time      7.3575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155388E-03  (-0.4192389E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3283992 magnetization       0.0753001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.19461519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55569059
  PAW double counting   =     84587.21915543   -92021.57934119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.85152786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23579416 eV

  energy without entropy =    -1009.23579416  energy(sigma->0) =    -1009.23579416


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4581
    SETDIJ:  cpu time      1.7821: real time      1.7867
    TRIAL :  cpu time      1.8382: real time      1.8432
    CORREC:  cpu time      3.1455: real time      3.1539
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.3844: real time      7.4050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3417725E-04  (-0.2647644E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3280247 magnetization       0.0752397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67984.01368244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54515821
  PAW double counting   =     84587.36166624   -92021.70248623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.04132818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23582833 eV

  energy without entropy =    -1009.23582833  energy(sigma->0) =    -1009.23582833


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      1.8409: real time      1.8456
    TRIAL :  cpu time      1.8417: real time      1.8466
    CORREC:  cpu time      3.3297: real time      3.3386
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6241: real time      7.6446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341451E-04  (-0.1514001E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3273343 magnetization       0.0752543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67983.72497020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52713472
  PAW double counting   =     84587.76653280   -92022.09079010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.32859303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23584175 eV

  energy without entropy =    -1009.23584175  energy(sigma->0) =    -1009.23584175


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4926
    SETDIJ:  cpu time      1.7783: real time      1.7829
    TRIAL :  cpu time      1.9336: real time      1.9388
    CORREC:  cpu time      3.2175: real time      3.2259
    EDDIAG:  cpu time      0.4809: real time      0.4822
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      8.0471: real time      8.0684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357999E-05  (-0.5546896E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265016 magnetization       0.0752927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.45563053
  Ewald energy   TEWEN  =     -1480.11762808
  -Hartree energ DENC   =    -67983.52612296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51486579
  PAW double counting   =     84588.06892167   -92022.37179548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.53655620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23584311 eV

  energy without entropy =    -1009.23584311  energy(sigma->0) =    -1009.23584311


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


  average scaling for gradient   0.5820


 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 -86.8588       2 -53.8276       3 -54.2664       4 -54.1891       5 -53.8059
       6 -51.8263       7 -51.7843       8 -51.9354       9 -52.2713      10-105.9563
      11-105.8278      12-105.3765      13-105.7997      14-105.2912      15-105.9026
      16-104.9605      17-105.6524      18-105.4499      19-105.5065      20-105.6273
      21-105.3561      22-105.2785      23-105.6019      24 -84.8095      25 -85.4702
      26 -85.2090      27 -86.0020      28 -85.3496      29 -85.3033      30 -84.9042
      31 -85.2523      32 -86.0117      33 -85.4241      34 -84.8355      35 -85.2847
      36 -84.9740      37 -85.3590      38-125.2258      39-125.4847      40-126.2091
      41-123.5817      42-125.3979      43-126.8137      44-125.2004      45-125.5098
      46-125.2431      47-125.4630      48-125.4484      49-123.7875      50-123.9457
      51-126.7893      52-124.7293      53-125.5013      54-125.1530      55-126.2441
      56-124.9696      57-125.5306      58-125.3516      59-123.8739      60-125.3656
      61-126.6412      62-123.8144      63-126.1783      64-125.1063      65-123.7493
      66-126.2071      67-123.5888      68-125.3018      69-125.3638      70-126.6540
      71-125.3182      72-125.0206      73-125.4463      74-124.9602      75-125.4825
      76-125.3338      77-125.1196      78-125.9058      79-125.8761      80-124.9987
      81-125.5806      82-125.5868      83-125.4316      84-125.2155      85-125.4300
      86-125.1288      87-125.0157      88-124.9431      89-125.2166      90-125.1722
      91-125.3698      92-125.2438      93-126.5751      94-125.1922      95-123.8160
      96-125.8709      97-125.3773      98-125.2470      99-123.9556     100-126.3133
     101-123.7235     102-126.2786     103-123.8099     104-125.2733     105-125.2344
     106-126.5826     107-125.8783     108-125.3604     109-125.3106
 
 
 
 E-fermi :   1.2209     XC(G=0):  -6.4529     alpha+bet : -5.9314

 Fermi energy:         1.2209086138

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2207      1.00000
      2    -140.1353      1.00000
      3    -139.7739      1.00000
      4    -139.7562      1.00000
      5    -138.2062      1.00000
      6    -137.8701      1.00000
      7    -137.7609      1.00000
      8    -137.7198      1.00000
      9    -114.2645      1.00000
     10    -106.7805      1.00000
     11    -106.7272      1.00000
     12    -106.6512      1.00000
     13    -106.6238      1.00000
     14    -106.4779      1.00000
     15    -106.4513      1.00000
     16    -106.4266      1.00000
     17    -106.3321      1.00000
     18    -106.2734      1.00000
     19    -106.2005      1.00000
     20    -106.1792      1.00000
     21    -106.1143      1.00000
     22    -106.1004      1.00000
     23    -105.7834      1.00000
     24     -94.4674      1.00000
     25     -94.4511      1.00000
     26     -94.3957      1.00000
     27     -94.3883      1.00000
     28     -94.3673      1.00000
     29     -94.3076      1.00000
     30     -94.0182      1.00000
     31     -94.0057      1.00000
     32     -93.9989      1.00000
     33     -93.9851      1.00000
     34     -93.9537      1.00000
     35     -93.9342      1.00000
     36     -92.4554      1.00000
     37     -92.4210      1.00000
     38     -92.3906      1.00000
     39     -92.1166      1.00000
     40     -92.0763      1.00000
     41     -92.0645      1.00000
     42     -92.0151      1.00000
     43     -91.9653      1.00000
     44     -91.9562      1.00000
     45     -91.9556      1.00000
     46     -91.9240      1.00000
     47     -91.9118      1.00000
     48     -70.2270      1.00000
     49     -70.1962      1.00000
     50     -70.0716      1.00000
     51     -66.5198      1.00000
     52     -66.5087      1.00000
     53     -66.5003      1.00000
     54     -66.4691      1.00000
     55     -66.4537      1.00000
     56     -66.4453      1.00000
     57     -66.3923      1.00000
     58     -66.3846      1.00000
     59     -66.3638      1.00000
     60     -66.3636      1.00000
     61     -66.3571      1.00000
     62     -66.3362      1.00000
     63     -66.2312      1.00000
     64     -66.2163      1.00000
     65     -66.2074      1.00000
     66     -66.1817      1.00000
     67     -66.1778      1.00000
     68     -66.1702      1.00000
     69     -66.1679      1.00000
     70     -66.1499      1.00000
     71     -66.1191      1.00000
     72     -66.0908      1.00000
     73     -66.0619      1.00000
     74     -66.0278      1.00000
     75     -66.0258      1.00000
     76     -66.0080      1.00000
     77     -65.9738      1.00000
     78     -65.9563      1.00000
     79     -65.9377      1.00000
     80     -65.9342      1.00000
     81     -65.9130      1.00000
     82     -65.8936      1.00000
     83     -65.8768      1.00000
     84     -65.8747      1.00000
     85     -65.8591      1.00000
     86     -65.8499      1.00000
     87     -65.8367      1.00000
     88     -65.8055      1.00000
     89     -65.7933      1.00000
     90     -65.5494      1.00000
     91     -65.5068      1.00000
     92     -65.4791      1.00000
     93     -25.6014      1.00000
     94     -25.2657      1.00000
     95     -24.9197      1.00000
     96     -24.8914      1.00000
     97     -24.8683      1.00000
     98     -24.8095      1.00000
     99     -24.6522      1.00000
    100     -24.6089      1.00000
    101     -24.5655      1.00000
    102     -24.4957      1.00000
    103     -24.2544      1.00000
    104     -24.1880      1.00000
    105     -24.1228      1.00000
    106     -24.0995      1.00000
    107     -23.8446      1.00000
    108     -23.2862      1.00000
    109     -23.2096      1.00000
    110     -23.1093      1.00000
    111     -23.0844      1.00000
    112     -22.8557      1.00000
    113     -22.8232      1.00000
    114     -22.7919      1.00000
    115     -22.6119      1.00000
    116     -22.5963      1.00000
    117     -22.5330      1.00000
    118     -22.5145      1.00000
    119     -22.5045      1.00000
    120     -22.4468      1.00000
    121     -22.3179      1.00000
    122     -22.2939      1.00000
    123     -22.2608      1.00000
    124     -22.1938      1.00000
    125     -22.1822      1.00000
    126     -22.1682      1.00000
    127     -22.1540      1.00000
    128     -22.0859      1.00000
    129     -22.0720      1.00000
    130     -22.0607      1.00000
    131     -22.0454      1.00000
    132     -22.0063      1.00000
    133     -21.9883      1.00000
    134     -21.9787      1.00000
    135     -21.9449      1.00000
    136     -21.9133      1.00000
    137     -21.8925      1.00000
    138     -21.8769      1.00000
    139     -21.8651      1.00000
    140     -21.8484      1.00000
    141     -21.8227      1.00000
    142     -21.7936      1.00000
    143     -21.7798      1.00000
    144     -21.7549      1.00000
    145     -21.7351      1.00000
    146     -21.7036      1.00000
    147     -21.6835      1.00000
    148     -21.6622      1.00000
    149     -21.6481      1.00000
    150     -21.6317      1.00000
    151     -21.6005      1.00000
    152     -21.5648      1.00000
    153     -21.1795      1.00000
    154     -20.7301      1.00000
    155     -20.6395      1.00000
    156     -20.6085      1.00000
    157     -20.4121      1.00000
    158     -20.1060      1.00000
    159     -20.0259      1.00000
    160     -19.9963      1.00000
    161     -19.9528      1.00000
    162     -19.8964      1.00000
    163     -19.8508      1.00000
    164     -19.7476      1.00000
    165     -14.0178      1.00000
    166     -13.2499      1.00000
    167     -13.2060      1.00000
    168     -13.1210      1.00000
    169     -12.9312      1.00000
    170     -12.5372      1.00000
    171     -12.1418      1.00000
    172     -12.1062      1.00000
    173     -12.0709      1.00000
    174     -12.0287      1.00000
    175     -11.7402      1.00000
    176     -11.7143      1.00000
    177     -11.6767      1.00000
    178     -11.4325      1.00000
    179     -11.2962      1.00000
    180     -10.7531      1.00000
    181     -10.7223      1.00000
    182     -10.6870      1.00000
    183     -10.6481      1.00000
    184     -10.3955      1.00000
    185     -10.2483      1.00000
    186     -10.1893      1.00000
    187     -10.1080      1.00000
    188     -10.0987      1.00000
    189     -10.0405      1.00000
    190      -9.9750      1.00000
    191      -9.8843      1.00000
    192      -9.8356      1.00000
    193      -9.7592      1.00000
    194      -9.7161      1.00000
    195      -9.6193      1.00000
    196      -9.5918      1.00000
    197      -9.4765      1.00000
    198      -9.4366      1.00000
    199      -9.3628      1.00000
    200      -9.3147      1.00000
    201      -9.2666      1.00000
    202      -9.2159      1.00000
    203      -9.0924      1.00000
    204      -9.0670      1.00000
    205      -9.0228      1.00000
    206      -8.9706      1.00000
    207      -8.8966      1.00000
    208      -8.8498      1.00000
    209      -8.8209      1.00000
    210      -8.8059      1.00000
    211      -8.7764      1.00000
    212      -8.7744      1.00000
    213      -8.7340      1.00000
    214      -8.6989      1.00000
    215      -8.6425      1.00000
    216      -8.5997      1.00000
    217      -8.5326      1.00000
    218      -8.5102      1.00000
    219      -8.4572      1.00000
    220      -8.4042      1.00000
    221      -8.3775      1.00000
    222      -8.2764      1.00000
    223      -8.1948      1.00000
    224      -8.1539      1.00000
    225      -7.9211      1.00000
    226      -7.7630      1.00000
    227      -7.5877      1.00000
    228      -7.5300      1.00000
    229      -7.4403      1.00000
    230      -7.4177      1.00000
    231      -7.3707      1.00000
    232      -7.3068      1.00000
    233      -7.1161      1.00000
    234      -7.1103      1.00000
    235      -7.0482      1.00000
    236      -7.0150      1.00000
    237      -6.9691      1.00000
    238      -6.8975      1.00000
    239      -6.8620      1.00000
    240      -6.7892      1.00000
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    263      -6.1516      1.00000
    264      -6.0756      1.00000
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    267      -5.9247      1.00000
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    290      -5.2486      1.00000
    291      -5.2449      1.00000
    292      -5.2075      1.00000
    293      -5.1889      1.00000
    294      -5.1625      1.00000
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    300      -5.0551      1.00000
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    303      -4.9977      1.00000
    304      -4.9706      1.00000
    305      -4.9561      1.00000
    306      -4.9529      1.00000
    307      -4.9077      1.00000
    308      -4.8880      1.00000
    309      -4.8656      1.00000
    310      -4.8452      1.00000
    311      -4.8045      1.00000
    312      -4.7541      1.00000
    313      -4.6823      1.00000
    314      -4.6456      1.00000
    315      -4.6232      1.00000
    316      -4.5868      1.00000
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    320      -4.4616      1.00000
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    482       8.2753      0.00000
    483       8.3334      0.00000
    484       8.3678      0.00000
    485       8.4114      0.00000
    486       8.4333      0.00000
    487       8.4574      0.00000
    488       8.4804      0.00000
    489       8.5470      0.00000
    490       8.5854      0.00000
    491       8.6236      0.00000
    492       8.6318      0.00000
    493       8.6645      0.00000
    494       8.6888      0.00000
    495       8.7411      0.00000
    496       8.7513      0.00000
    497       8.7563      0.00000
    498       8.7867      0.00000
    499       8.8520      0.00000
    500       8.8586      0.00000
    501       8.9253      0.00000
    502       8.9367      0.00000
    503       8.9604      0.00000
    504       8.9822      0.00000
    505       9.0064      0.00000
    506       9.0493      0.00000
    507       9.0982      0.00000
    508       9.1053      0.00000
    509       9.1398      0.00000
    510       9.1678      0.00000
    511       9.1993      0.00000
    512       9.2422      0.00000
    513       9.2490      0.00000
    514       9.2779      0.00000
    515       9.3125      0.00000
    516       9.3273      0.00000
    517       9.4030      0.00000
    518       9.4217      0.00000
    519       9.4461      0.00000
    520       9.5142      0.00000
 Fermi energy:         1.2209086138

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2207      1.00000
      2    -140.1352      1.00000
      3    -139.7739      1.00000
      4    -139.7559      1.00000
      5    -138.2062      1.00000
      6    -137.8701      1.00000
      7    -137.7608      1.00000
      8    -137.7198      1.00000
      9    -114.1306      1.00000
     10    -106.7805      1.00000
     11    -106.7271      1.00000
     12    -106.6512      1.00000
     13    -106.6238      1.00000
     14    -106.4779      1.00000
     15    -106.4513      1.00000
     16    -106.4266      1.00000
     17    -106.3322      1.00000
     18    -106.2735      1.00000
     19    -106.2005      1.00000
     20    -106.1792      1.00000
     21    -106.1143      1.00000
     22    -106.1002      1.00000
     23    -105.7834      1.00000
     24     -94.4675      1.00000
     25     -94.4510      1.00000
     26     -94.3957      1.00000
     27     -94.3883      1.00000
     28     -94.3673      1.00000
     29     -94.3076      1.00000
     30     -94.0182      1.00000
     31     -94.0057      1.00000
     32     -93.9990      1.00000
     33     -93.9853      1.00000
     34     -93.9537      1.00000
     35     -93.9343      1.00000
     36     -92.4554      1.00000
     37     -92.4214      1.00000
     38     -92.3906      1.00000
     39     -92.1166      1.00000
     40     -92.0763      1.00000
     41     -92.0644      1.00000
     42     -92.0151      1.00000
     43     -91.9654      1.00000
     44     -91.9561      1.00000
     45     -91.9556      1.00000
     46     -91.9242      1.00000
     47     -91.9119      1.00000
     48     -70.0532      1.00000
     49     -70.0351      1.00000
     50     -69.9723      1.00000
     51     -66.5198      1.00000
     52     -66.5087      1.00000
     53     -66.5003      1.00000
     54     -66.4690      1.00000
     55     -66.4537      1.00000
     56     -66.4453      1.00000
     57     -66.3923      1.00000
     58     -66.3846      1.00000
     59     -66.3637      1.00000
     60     -66.3636      1.00000
     61     -66.3571      1.00000
     62     -66.3362      1.00000
     63     -66.2312      1.00000
     64     -66.2163      1.00000
     65     -66.2074      1.00000
     66     -66.1817      1.00000
     67     -66.1778      1.00000
     68     -66.1702      1.00000
     69     -66.1679      1.00000
     70     -66.1499      1.00000
     71     -66.1191      1.00000
     72     -66.0910      1.00000
     73     -66.0619      1.00000
     74     -66.0280      1.00000
     75     -66.0258      1.00000
     76     -66.0080      1.00000
     77     -65.9739      1.00000
     78     -65.9563      1.00000
     79     -65.9377      1.00000
     80     -65.9342      1.00000
     81     -65.9130      1.00000
     82     -65.8936      1.00000
     83     -65.8767      1.00000
     84     -65.8747      1.00000
     85     -65.8588      1.00000
     86     -65.8499      1.00000
     87     -65.8361      1.00000
     88     -65.8055      1.00000
     89     -65.7934      1.00000
     90     -65.5494      1.00000
     91     -65.5068      1.00000
     92     -65.4790      1.00000
     93     -25.5969      1.00000
     94     -25.2614      1.00000
     95     -24.9176      1.00000
     96     -24.8909      1.00000
     97     -24.8657      1.00000
     98     -24.8036      1.00000
     99     -24.6499      1.00000
    100     -24.6085      1.00000
    101     -24.5618      1.00000
    102     -24.4955      1.00000
    103     -24.2544      1.00000
    104     -24.1879      1.00000
    105     -24.1226      1.00000
    106     -24.0994      1.00000
    107     -23.8393      1.00000
    108     -23.2792      1.00000
    109     -23.2046      1.00000
    110     -23.1058      1.00000
    111     -23.0842      1.00000
    112     -22.8476      1.00000
    113     -22.8155      1.00000
    114     -22.7884      1.00000
    115     -22.6115      1.00000
    116     -22.5853      1.00000
    117     -22.5291      1.00000
    118     -22.5133      1.00000
    119     -22.4981      1.00000
    120     -22.4464      1.00000
    121     -22.3134      1.00000
    122     -22.2833      1.00000
    123     -22.2597      1.00000
    124     -22.1936      1.00000
    125     -22.1776      1.00000
    126     -22.1677      1.00000
    127     -22.1460      1.00000
    128     -22.0828      1.00000
    129     -22.0708      1.00000
    130     -22.0574      1.00000
    131     -22.0419      1.00000
    132     -22.0054      1.00000
    133     -21.9876      1.00000
    134     -21.9726      1.00000
    135     -21.9448      1.00000
    136     -21.9124      1.00000
    137     -21.8905      1.00000
    138     -21.8745      1.00000
    139     -21.8637      1.00000
    140     -21.8428      1.00000
    141     -21.8224      1.00000
    142     -21.7933      1.00000
    143     -21.7796      1.00000
    144     -21.7548      1.00000
    145     -21.7345      1.00000
    146     -21.7034      1.00000
    147     -21.6833      1.00000
    148     -21.6622      1.00000
    149     -21.6478      1.00000
    150     -21.6312      1.00000
    151     -21.6003      1.00000
    152     -21.5646      1.00000
    153     -21.1093      1.00000
    154     -20.7301      1.00000
    155     -20.6231      1.00000
    156     -20.6063      1.00000
    157     -20.3751      1.00000
    158     -20.1003      1.00000
    159     -20.0259      1.00000
    160     -19.9962      1.00000
    161     -19.9316      1.00000
    162     -19.8942      1.00000
    163     -19.8367      1.00000
    164     -19.7466      1.00000
    165     -14.0149      1.00000
    166     -13.2485      1.00000
    167     -13.2044      1.00000
    168     -13.1189      1.00000
    169     -12.9275      1.00000
    170     -12.5349      1.00000
    171     -12.1397      1.00000
    172     -12.1041      1.00000
    173     -12.0706      1.00000
    174     -12.0278      1.00000
    175     -11.7381      1.00000
    176     -11.7140      1.00000
    177     -11.6759      1.00000
    178     -11.4318      1.00000
    179     -11.2959      1.00000
    180     -10.7509      1.00000
    181     -10.7205      1.00000
    182     -10.6845      1.00000
    183     -10.6456      1.00000
    184     -10.3929      1.00000
    185     -10.2457      1.00000
    186     -10.1862      1.00000
    187     -10.1069      1.00000
    188     -10.0960      1.00000
    189     -10.0391      1.00000
    190      -9.9731      1.00000
    191      -9.8824      1.00000
    192      -9.8337      1.00000
    193      -9.7567      1.00000
    194      -9.7140      1.00000
    195      -9.6165      1.00000
    196      -9.5904      1.00000
    197      -9.4749      1.00000
    198      -9.4352      1.00000
    199      -9.3598      1.00000
    200      -9.3124      1.00000
    201      -9.2636      1.00000
    202      -9.2141      1.00000
    203      -9.0891      1.00000
    204      -9.0659      1.00000
    205      -9.0216      1.00000
    206      -8.9687      1.00000
    207      -8.8956      1.00000
    208      -8.8481      1.00000
    209      -8.8204      1.00000
    210      -8.8051      1.00000
    211      -8.7751      1.00000
    212      -8.7732      1.00000
    213      -8.7324      1.00000
    214      -8.6974      1.00000
    215      -8.6411      1.00000
    216      -8.5985      1.00000
    217      -8.5318      1.00000
    218      -8.5078      1.00000
    219      -8.4564      1.00000
    220      -8.4036      1.00000
    221      -8.3771      1.00000
    222      -8.2744      1.00000
    223      -8.1946      1.00000
    224      -8.1525      1.00000
    225      -7.9085      1.00000
    226      -7.7421      1.00000
    227      -7.5871      1.00000
    228      -7.5182      1.00000
    229      -7.4375      1.00000
    230      -7.4108      1.00000
    231      -7.3628      1.00000
    232      -7.2961      1.00000
    233      -7.1116      1.00000
    234      -7.1076      1.00000
    235      -7.0355      1.00000
    236      -7.0108      1.00000
    237      -6.9648      1.00000
    238      -6.8861      1.00000
    239      -6.8495      1.00000
    240      -6.7853      1.00000
    241      -6.7726      1.00000
    242      -6.7090      1.00000
    243      -6.6529      1.00000
    244      -6.5935      1.00000
    245      -6.5451      1.00000
    246      -6.5360      1.00000
    247      -6.5144      1.00000
    248      -6.4973      1.00000
    249      -6.4554      1.00000
    250      -6.4370      1.00000
    251      -6.4184      1.00000
    252      -6.4031      1.00000
    253      -6.3858      1.00000
    254      -6.3713      1.00000
    255      -6.3477      1.00000
    256      -6.3070      1.00000
    257      -6.2943      1.00000
    258      -6.2539      1.00000
    259      -6.2255      1.00000
    260      -6.2038      1.00000
    261      -6.1600      1.00000
    262      -6.1587      1.00000
    263      -6.1461      1.00000
    264      -6.0650      1.00000
    265      -6.0320      1.00000
    266      -6.0102      1.00000
    267      -5.9176      1.00000
    268      -5.8743      1.00000
    269      -5.8183      1.00000
    270      -5.7985      1.00000
    271      -5.7794      1.00000
    272      -5.7683      1.00000
    273      -5.7237      1.00000
    274      -5.7080      1.00000
    275      -5.6545      1.00000
    276      -5.6350      1.00000
    277      -5.6089      1.00000
    278      -5.5924      1.00000
    279      -5.5238      1.00000
    280      -5.5062      1.00000
    281      -5.4848      1.00000
    282      -5.4291      1.00000
    283      -5.4147      1.00000
    284      -5.3986      1.00000
    285      -5.3548      1.00000
    286      -5.3200      1.00000
    287      -5.3095      1.00000
    288      -5.2919      1.00000
    289      -5.2763      1.00000
    290      -5.2449      1.00000
    291      -5.2430      1.00000
    292      -5.2064      1.00000
    293      -5.1865      1.00000
    294      -5.1606      1.00000
    295      -5.1170      1.00000
    296      -5.1059      1.00000
    297      -5.0875      1.00000
    298      -5.0791      1.00000
    299      -5.0654      1.00000
    300      -5.0525      1.00000
    301      -5.0149      1.00000
    302      -5.0071      1.00000
    303      -4.9938      1.00000
    304      -4.9704      1.00000
    305      -4.9534      1.00000
    306      -4.9476      1.00000
    307      -4.9059      1.00000
    308      -4.8871      1.00000
    309      -4.8619      1.00000
    310      -4.8398      1.00000
    311      -4.8025      1.00000
    312      -4.7466      1.00000
    313      -4.6800      1.00000
    314      -4.6432      1.00000
    315      -4.6200      1.00000
    316      -4.5828      1.00000
    317      -4.5731      1.00000
    318      -4.5251      1.00000
    319      -4.4763      1.00000
    320      -4.4518      1.00000
    321      -4.4051      1.00000
    322      -4.3234      1.00000
    323      -4.3098      1.00000
    324      -4.2767      1.00000
    325      -4.2748      1.00000
    326      -4.2664      1.00000
    327      -4.2265      1.00000
    328      -4.2141      1.00000
    329      -4.1835      1.00000
    330      -4.1685      1.00000
    331      -4.1233      1.00000
    332      -4.1003      1.00000
    333      -4.0928      1.00000
    334      -4.0681      1.00000
    335      -4.0440      1.00000
    336      -4.0223      1.00000
    337      -3.9838      1.00000
    338      -3.9675      1.00000
    339      -3.9538      1.00000
    340      -3.9522      1.00000
    341      -3.9346      1.00000
    342      -3.9212      1.00000
    343      -3.9033      1.00000
    344      -3.8816      1.00000
    345      -3.8522      1.00000
    346      -3.8460      1.00000
    347      -3.8145      1.00000
    348      -3.8066      1.00000
    349      -3.7918      1.00000
    350      -3.7869      1.00000
    351      -3.7603      1.00000
    352      -3.7202      1.00000
    353      -3.7071      1.00000
    354      -3.6762      1.00000
    355      -3.6393      1.00000
    356      -3.6019      1.00000
    357      -3.5973      1.00000
    358      -3.5676      1.00000
    359      -3.5084      1.00000
    360      -3.4449      1.00000
    361      -3.4295      1.00000
    362      -3.3959      1.00000
    363      -3.3432      1.00000
    364      -3.3102      1.00000
    365      -3.2966      1.00000
    366      -3.2693      1.00000
    367      -3.2525      1.00000
    368      -3.2329      1.00000
    369      -3.1690      1.00000
    370      -2.9830      1.00000
    371      -2.8646      1.00000
    372      -2.8513      1.00000
    373      -2.7763      1.00000
    374      -2.7646      1.00000
    375      -2.7370      1.00000
    376      -2.6979      1.00000
    377      -2.6682      1.00000
    378      -2.6036      1.00000
    379      -2.4250      1.00000
    380      -2.3345      1.00000
    381      -0.6505      1.00000
    382      -0.6446      1.00000
    383      -0.5953      1.00000
    384      -0.4524      1.00000
    385      -0.2419      1.00000
    386       2.0185      0.00000
    387       3.4988      0.00000
    388       4.0608      0.00000
    389       4.2049      0.00000
    390       4.5606      0.00000
    391       4.6262      0.00000
    392       4.7273      0.00000
    393       4.7748      0.00000
    394       4.9448      0.00000
    395       5.1252      0.00000
    396       5.1943      0.00000
    397       5.3394      0.00000
    398       5.4479      0.00000
    399       5.4991      0.00000
    400       5.5433      0.00000
    401       5.5698      0.00000
    402       5.6017      0.00000
    403       5.6599      0.00000
    404       5.6704      0.00000
    405       5.7526      0.00000
    406       5.7628      0.00000
    407       5.8872      0.00000
    408       5.9777      0.00000
    409       6.0455      0.00000
    410       6.1148      0.00000
    411       6.2378      0.00000
    412       6.2940      0.00000
    413       6.3508      0.00000
    414       6.3726      0.00000
    415       6.4100      0.00000
    416       6.4616      0.00000
    417       6.5517      0.00000
    418       6.5649      0.00000
    419       6.6261      0.00000
    420       6.6305      0.00000
    421       6.6629      0.00000
    422       6.6730      0.00000
    423       6.7321      0.00000
    424       6.7585      0.00000
    425       6.8126      0.00000
    426       6.8415      0.00000
    427       6.8717      0.00000
    428       6.9067      0.00000
    429       6.9239      0.00000
    430       6.9338      0.00000
    431       6.9433      0.00000
    432       6.9909      0.00000
    433       7.0134      0.00000
    434       7.0303      0.00000
    435       7.0533      0.00000
    436       7.0921      0.00000
    437       7.1237      0.00000
    438       7.1284      0.00000
    439       7.1691      0.00000
    440       7.1957      0.00000
    441       7.2032      0.00000
    442       7.2322      0.00000
    443       7.2716      0.00000
    444       7.2961      0.00000
    445       7.3494      0.00000
    446       7.3703      0.00000
    447       7.4014      0.00000
    448       7.4190      0.00000
    449       7.5081      0.00000
    450       7.5292      0.00000
    451       7.5426      0.00000
    452       7.5697      0.00000
    453       7.5829      0.00000
    454       7.5972      0.00000
    455       7.6487      0.00000
    456       7.6723      0.00000
    457       7.6861      0.00000
    458       7.7192      0.00000
    459       7.7276      0.00000
    460       7.7418      0.00000
    461       7.7507      0.00000
    462       7.7870      0.00000
    463       7.8070      0.00000
    464       7.8226      0.00000
    465       7.8369      0.00000
    466       7.8716      0.00000
    467       7.8956      0.00000
    468       7.9285      0.00000
    469       7.9595      0.00000
    470       7.9712      0.00000
    471       7.9978      0.00000
    472       8.0166      0.00000
    473       8.0588      0.00000
    474       8.0991      0.00000
    475       8.1261      0.00000
    476       8.1595      0.00000
    477       8.1855      0.00000
    478       8.2086      0.00000
    479       8.2303      0.00000
    480       8.2389      0.00000
    481       8.2732      0.00000
    482       8.2804      0.00000
    483       8.3465      0.00000
    484       8.3749      0.00000
    485       8.4252      0.00000
    486       8.4425      0.00000
    487       8.4643      0.00000
    488       8.4917      0.00000
    489       8.5536      0.00000
    490       8.5978      0.00000
    491       8.6324      0.00000
    492       8.6381      0.00000
    493       8.6715      0.00000
    494       8.6938      0.00000
    495       8.7465      0.00000
    496       8.7562      0.00000
    497       8.7640      0.00000
    498       8.7957      0.00000
    499       8.8587      0.00000
    500       8.8656      0.00000
    501       8.9348      0.00000
    502       8.9405      0.00000
    503       8.9738      0.00000
    504       8.9866      0.00000
    505       9.0105      0.00000
    506       9.0610      0.00000
    507       9.1043      0.00000
    508       9.1115      0.00000
    509       9.1576      0.00000
    510       9.1782      0.00000
    511       9.2123      0.00000
    512       9.2487      0.00000
    513       9.2632      0.00000
    514       9.2923      0.00000
    515       9.3266      0.00000
    516       9.3362      0.00000
    517       9.4095      0.00000
    518       9.4255      0.00000
    519       9.4533      0.00000
    520       9.5185      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.918  16.118 -16.340  -0.004   0.016   0.001  -0.004   0.014
 16.118   3.725  -6.564   0.005   0.004   0.006   0.006   0.006
-16.340  -6.564  15.464  -0.006  -0.005  -0.006   0.001  -0.001
 -0.004   0.005  -0.006 -73.502   0.018   0.041 -64.079   0.016
  0.016   0.004  -0.005   0.018 -73.400  -0.012   0.016 -63.993
  0.001   0.006  -0.006   0.041  -0.012 -73.431   0.035  -0.009
 -0.004   0.006   0.001 -64.079   0.016   0.035 -55.918   0.014
  0.014   0.006  -0.001   0.016 -63.993  -0.009   0.014 -55.845
  0.001   0.006  -0.003   0.035  -0.009 -64.019   0.031  -0.007
 -0.025  -0.011   0.040   8.415   0.003   0.013   4.873  -0.003
 -0.020  -0.016   0.042   0.003   8.475  -0.014  -0.003   4.922
 -0.022  -0.012   0.029   0.013  -0.014   8.454   0.006  -0.019
  0.046  -0.004   0.026  -0.004  -0.002  -0.009  -0.002   0.000
  0.022   0.000   0.023   0.005  -0.012  -0.002   0.006  -0.008
  0.042  -0.009   0.018   0.004   0.009   0.001   0.003   0.009
 -0.009   0.008   0.026  -0.002  -0.006   0.006   0.000  -0.003
  0.039  -0.007   0.020   0.009   0.000  -0.004   0.009   0.001
 -0.023   0.008  -0.050   0.010   0.010   0.019   0.009   0.007
 -0.002   0.006  -0.047   0.003   0.018   0.010   0.005   0.017
 -0.039   0.009  -0.005  -0.003  -0.001   0.001  -0.004   0.001
  0.035   0.004  -0.070   0.010   0.018   0.012   0.007   0.016
 -0.030   0.008  -0.022  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.030  -0.018  -0.016
 -0.012  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.025
  0.034  -0.004   0.006   0.004  -0.013   0.001   0.004  -0.014
 -0.049  -0.030   0.009  -0.015  -0.030  -0.031  -0.016  -0.030
  0.023  -0.009   0.007   0.003  -0.007  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.005   0.010   0.015   0.001   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.002   0.005   0.003   0.010  -0.031  -0.001   0.010  -0.026
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.004  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.885  16.078 -16.337   0.005   0.035   0.018   0.005   0.032
 16.078   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.006
-16.337  -6.501  15.850   0.022   0.036   0.033   0.013   0.023
  0.005   0.000   0.022 -73.366   0.003   0.015 -63.971   0.009
  0.035  -0.006   0.036   0.003 -73.321  -0.007   0.009 -63.926
  0.018  -0.004   0.033   0.015  -0.007 -73.347   0.019   0.003
  0.005  -0.000   0.013 -63.971   0.009   0.019 -55.830   0.012
  0.032  -0.006   0.023   0.009 -63.926   0.003   0.012 -55.786
  0.017  -0.004   0.018   0.019   0.003 -63.949   0.021   0.009
  0.006  -0.001  -0.026   8.508  -0.060  -0.055   4.965  -0.067
  0.030   0.000  -0.030  -0.060   8.456  -0.089  -0.067   4.905
  0.026   0.003  -0.046  -0.055  -0.089   8.455  -0.062  -0.098
  0.020   0.029  -0.038   0.003   0.011   0.002   0.001   0.010
  0.008   0.031  -0.039   0.013  -0.002   0.011   0.009  -0.003
  0.022   0.009  -0.016   0.008   0.013   0.004   0.008   0.009
  0.000   0.046  -0.053   0.011   0.010   0.022   0.010   0.007
  0.011   0.015  -0.021   0.017   0.005  -0.001   0.017   0.004
  0.030  -0.014  -0.067  -0.006  -0.008  -0.000  -0.007  -0.005
  0.042  -0.016  -0.070  -0.013  -0.001  -0.008  -0.012  -0.000
 -0.005  -0.004  -0.012  -0.007  -0.015  -0.001  -0.004  -0.014
  0.071  -0.024  -0.109  -0.008  -0.012  -0.018  -0.005  -0.011
  0.013  -0.007  -0.029  -0.010  -0.003  -0.004  -0.008  -0.002
 -0.080  -0.041   0.020   0.029   0.008   0.017   0.029   0.007
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.022
 -0.016  -0.012   0.009  -0.003   0.035  -0.012  -0.003   0.034
 -0.135  -0.060   0.032   0.008   0.038   0.037   0.007   0.037
 -0.038  -0.019   0.008  -0.010   0.002   0.029  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.011   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.002  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.031  -0.032  -0.053  -0.033  -0.030
 -0.007   0.005  -0.005  -0.042  -0.077  -0.067  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.046  -0.022  -0.032  -0.052
  0.003  -0.001   0.003   0.017   0.000   0.026   0.021  -0.002
 -0.003   0.004  -0.003  -0.022  -0.051  -0.044  -0.019  -0.060
 -0.004   0.000  -0.002  -0.011  -0.033  -0.030  -0.004  -0.034
  0.001   0.000   0.001   0.016   0.005  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.081   0.041  -0.124  -0.087  -0.044   0.004   0.004   0.003  -0.156  -0.157  -0.043  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.290   0.271   0.293  -0.324  -0.290  -0.314   0.011   0.008   0.008   0.019   0.027  -0.014   0.046
  0.001   0.081  -0.002   0.271   2.440   0.372  -0.290  -0.483  -0.397   0.008   0.015   0.010   0.030   0.035   0.018   0.042
  0.001   0.041  -0.002   0.293   0.372   2.504  -0.314  -0.397  -0.553   0.008   0.010   0.016   0.075   0.045   0.007   0.084
 -0.000  -0.124   0.001  -0.324  -0.290  -0.314   0.365   0.309   0.335  -0.010  -0.008  -0.009  -0.021  -0.029   0.015  -0.051
 -0.001  -0.087   0.002  -0.290  -0.483  -0.397   0.309   0.534   0.423  -0.008  -0.014  -0.011  -0.033  -0.038  -0.020  -0.046
 -0.001  -0.044   0.002  -0.314  -0.397  -0.553   0.335   0.423   0.610  -0.009  -0.011  -0.016  -0.081  -0.049  -0.007  -0.092
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.003
 -0.000  -0.156   0.000   0.019   0.030   0.075  -0.021  -0.033  -0.081   0.000   0.001   0.002   1.963  -0.033  -0.017  -0.039
 -0.001  -0.157   0.000   0.027   0.035   0.045  -0.029  -0.038  -0.049   0.000   0.001   0.002  -0.033   1.972  -0.012  -0.039
 -0.000  -0.043  -0.000  -0.014   0.018   0.007   0.015  -0.020  -0.007   0.000   0.000   0.001  -0.017  -0.012   1.998  -0.016
 -0.001  -0.224   0.000   0.046   0.042   0.084  -0.051  -0.046  -0.092   0.002   0.001   0.003  -0.039  -0.039  -0.016   1.949
 -0.000  -0.071   0.000   0.025   0.023   0.001  -0.028  -0.026  -0.000   0.002   0.001  -0.000  -0.017  -0.014  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.022   0.029  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.022   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
 -0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.021   0.000  -0.023  -0.039  -0.039   0.025   0.042   0.042  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.002   0.000  -0.006  -0.011  -0.017   0.007   0.012   0.019  -0.000  -0.000  -0.000   0.001   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.014   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.009   0.008   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.009   0.006   0.013   0.008  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.000  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.650  -0.001   0.282   0.316   0.330  -0.308  -0.345  -0.360   0.009   0.010   0.010   0.134   0.133   0.068   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.282  -0.001   0.120   0.115   0.121  -0.127  -0.129  -0.135   0.004   0.003   0.004   0.078   0.078  -0.005   0.046
  0.001   0.316  -0.001   0.115   0.144   0.137  -0.129  -0.160  -0.154   0.003   0.004   0.004   0.042   0.074   0.068   0.100
  0.001   0.330  -0.001   0.121   0.137   0.158  -0.135  -0.154  -0.174   0.004   0.004   0.005   0.079   0.042  -0.001   0.101
 -0.000  -0.308   0.001  -0.127  -0.129  -0.135   0.135   0.145   0.152  -0.004  -0.004  -0.004  -0.085  -0.084   0.006  -0.050
 -0.001  -0.345   0.001  -0.129  -0.160  -0.154   0.145   0.178   0.173  -0.004  -0.005  -0.005  -0.046  -0.081  -0.074  -0.109
 -0.001  -0.360   0.001  -0.135  -0.154  -0.174   0.152   0.173   0.191  -0.004  -0.005  -0.006  -0.086  -0.046   0.001  -0.110
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.134  -0.001   0.078   0.042   0.079  -0.085  -0.046  -0.086   0.003   0.002   0.003   0.020   0.024   0.014   0.034
  0.000   0.133  -0.001   0.078   0.074   0.042  -0.084  -0.081  -0.046   0.003   0.003   0.002   0.024   0.021   0.012   0.034
  0.000   0.068  -0.001  -0.005   0.068  -0.001   0.006  -0.074   0.001  -0.000   0.003  -0.000   0.014   0.012   0.000   0.016
  0.001   0.181  -0.001   0.046   0.100   0.101  -0.050  -0.109  -0.110   0.002   0.004   0.004   0.034   0.034   0.016   0.041
  0.000   0.079  -0.001  -0.017   0.027   0.068   0.019  -0.029  -0.074  -0.001   0.001   0.003   0.014   0.015   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2576: real time      0.2582
    STRESS:  cpu time      2.6730: real time      2.6800
    FORCOR:  cpu time      0.4196: real time      0.4206
    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   965.45563   965.45563   965.45563
  Ewald     156.53269  1940.77242 -3577.76219  1613.64131  -749.04074  1654.99916
  Hartree 23270.80571 24870.47092 19842.12771  1455.84688  -726.09278  1520.89908
  E(xc)   -4580.95546 -4581.08435 -4580.15228     0.37061    -0.13389     0.25238
  Local  -38786.09819-42174.26340-31625.31955 -3068.42828  1481.99271 -3169.47200
  n-local   427.18788   432.16169   418.15652    -3.56683     8.38421     0.90345
  augment  3760.62679  3760.90747  3762.84293     0.45341    -1.33741    -0.98769
  Kinetic 14786.49900 14785.93718 14794.89883     1.81605   -13.92315    -6.48216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05405     0.35756     0.24761     0.13315    -0.15105     0.11222
  in kB       0.03653     0.24162     0.16732     0.08998    -0.10208     0.07583
  external pressure =        0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.94
      direct lattice vectors                 reciprocal lattice vectors
    13.724175677  0.056414494  0.014833341     0.072692049  0.041943802 -0.000315951
    -6.817984119 11.816476654  0.046608730    -0.000346591  0.084429305 -0.000428374
     0.020646015  0.074089184 14.585734538    -0.000072819 -0.000312450  0.068561830

  length of vectors
    13.724299641 13.642441142 14.585937319     0.083925660  0.084431103  0.068562581


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.382E+03 0.115E+03 0.142E+03   -.386E+03 -.120E+03 -.146E+03   0.354E+01 0.476E+01 0.377E+01
   -.201E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.185E+01
   -.335E+03 0.378E+03 -.233E+03   0.339E+03 -.372E+03 0.235E+03   -.430E+01 -.610E+01 -.183E+01
   0.261E+03 -.128E+03 0.975E+02   -.266E+03 0.121E+03 -.999E+02   0.524E+01 0.724E+01 0.236E+01
   0.303E+03 -.288E+03 0.299E+03   -.308E+03 0.281E+03 -.302E+03   0.445E+01 0.633E+01 0.212E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.170E+03 -.180E+03   0.121E+01 0.778E+01 -.295E+01
   0.427E+03 -.110E+03 0.304E+03   -.430E+03 0.103E+03 -.303E+03   0.338E+01 0.604E+01 -.960E+00
   -.286E+03 0.921E+02 -.260E+03   0.288E+03 -.865E+02 0.257E+03   -.279E+01 -.550E+01 0.245E+01
   -.569E+03 0.150E+03 -.402E+03   0.575E+03 -.145E+03 0.399E+03   -.605E+01 -.482E+01 0.295E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.114E+03   0.670E+00 0.155E+01 -.743E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.476E+02 -.148E+03   -.370E+00 0.730E+00 -.765E+00
   -.502E+02 0.187E+03 0.149E+03   0.465E+02 -.190E+03 -.152E+03   0.378E+01 0.306E+01 0.354E+01
   -.285E+03 0.510E+01 -.107E+03   0.285E+03 -.441E+01 0.105E+03   0.101E+00 -.676E+00 0.133E+01
   0.861E+02 -.165E+03 -.900E+02   -.824E+02 0.170E+03 0.940E+02   -.376E+01 -.508E+01 -.404E+01
   0.165E+03 0.163E+03 -.659E+02   -.164E+03 -.161E+03 0.654E+02   -.339E+00 -.137E+01 0.461E+00
   -.115E+03 0.288E+03 0.148E+03   0.110E+03 -.283E+03 -.149E+03   0.549E+01 -.466E+01 0.151E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.398E+01 0.318E+01 -.821E+01
   -.426E+03 -.148E+03 0.411E+03   0.430E+03 0.146E+03 -.405E+03   -.358E+01 0.156E+01 -.615E+01
   0.791E+02 0.431E+03 0.295E+03   -.821E+02 -.423E+03 -.298E+03   0.299E+01 -.768E+01 0.325E+01
   -.171E+02 -.317E+03 -.250E+03   0.187E+02 0.308E+03 0.252E+03   -.161E+01 0.823E+01 -.118E+01
   0.220E+03 0.147E+03 -.287E+03   -.222E+03 -.146E+03 0.280E+03   0.285E+01 -.811E+00 0.747E+01
   -.517E+02 -.522E+03 -.305E+03   0.564E+02 0.523E+03 0.307E+03   -.471E+01 -.125E+01 -.190E+01
   0.389E+03 0.177E+03 -.295E+03   -.392E+03 -.174E+03 0.287E+03   0.323E+01 -.292E+01 0.833E+01
   -.360E+02 -.990E+02 -.563E+02   0.363E+02 0.995E+02 0.567E+02   -.375E+00 -.485E+00 -.414E+00
   -.151E+02 -.123E+03 -.127E+03   0.154E+02 0.121E+03 0.132E+03   -.305E+00 0.148E+01 -.477E+01
   0.135E+03 0.364E+02 -.109E+03   -.139E+03 -.369E+02 0.107E+03   0.347E+01 0.449E+00 0.247E+01
   0.185E+03 0.848E+02 -.955E+02   -.187E+03 -.829E+02 0.919E+02   0.252E+01 -.205E+01 0.370E+01
   0.114E+03 -.191E+02 -.399E+02   -.113E+03 0.210E+02 0.372E+02   -.176E+01 -.193E+01 0.272E+01
   0.400E+02 -.210E+03 -.132E+03   -.395E+02 0.210E+03 0.136E+03   -.508E+00 0.613E+00 -.439E+01
   -.836E+02 0.763E+02 -.565E+02   0.835E+02 -.759E+02 0.567E+02   0.880E-01 -.426E+00 -.216E+00
   0.256E+02 0.135E+03 0.870E+02   -.262E+02 -.135E+03 -.912E+02   0.636E+00 -.662E+00 0.443E+01
   -.138E+03 -.263E+01 0.498E+02   0.140E+03 0.106E+01 -.460E+02   -.257E+01 0.163E+01 -.387E+01
   -.502E+01 0.195E+03 0.161E+03   0.461E+01 -.194E+03 -.166E+03   0.437E+00 -.102E+01 0.487E+01
   0.173E+02 0.972E+02 0.836E+02   -.175E+02 -.977E+02 -.837E+02   0.169E+00 0.519E+00 0.133E+00
   -.179E+03 -.105E+03 0.166E+03   0.182E+03 0.106E+03 -.164E+03   -.345E+01 -.101E+01 -.212E+01
   0.904E+02 -.640E+02 0.813E+02   -.899E+02 0.636E+02 -.811E+02   -.540E+00 0.337E+00 -.242E+00
   -.106E+03 0.442E+01 0.612E+02   0.104E+03 -.649E+01 -.583E+02   0.185E+01 0.217E+01 -.297E+01
   -.178E+03 0.250E+02 -.204E+03   0.180E+03 -.488E+02 0.220E+03   -.142E+01 0.238E+02 -.165E+02
   -.137E+03 0.709E+01 -.297E+03   0.138E+03 -.357E+02 0.312E+03   -.971E+00 0.286E+02 -.158E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.150E+03 0.358E+03   -.792E+01 -.123E+02 -.256E+02
   -.289E+03 -.405E+02 0.207E+03   0.312E+03 0.434E+02 -.213E+03   -.232E+02 -.288E+01 0.586E+01
   0.163E+03 -.133E+02 0.237E+03   -.167E+03 0.408E+02 -.251E+03   0.380E+01 -.276E+02 0.134E+02
   0.176E+03 -.820E+01 -.350E+03   -.166E+03 0.179E+02 0.374E+03   -.104E+02 -.972E+01 -.236E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.902E+00
   0.502E+02 -.220E+03 -.251E+03   -.297E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.205E+02 0.230E+03   -.163E+03 0.449E+02 -.246E+03   0.239E+01 -.245E+02 0.162E+02
   0.514E+02 0.700E+02 0.398E+03   -.490E+02 -.436E+02 -.415E+03   -.232E+01 -.265E+02 0.178E+02
   -.260E+02 -.593E+02 -.344E+03   0.286E+02 0.326E+02 0.360E+03   -.268E+01 0.269E+02 -.161E+02
   -.972E+02 0.731E+02 0.323E+03   0.114E+03 -.724E+02 -.331E+03   -.167E+02 -.657E+00 0.786E+01
   0.210E+03 -.126E+02 -.172E+03   -.230E+03 0.101E+02 0.173E+03   0.196E+02 0.260E+01 -.591E+00
   -.154E+03 0.168E+03 0.242E+03   0.144E+03 -.183E+03 -.263E+03   0.103E+02 0.142E+02 0.212E+02
   0.153E+02 -.132E+03 -.408E+03   -.314E+02 0.133E+03 0.415E+03   0.162E+02 -.111E+01 -.698E+01
   -.495E+02 0.197E+03 0.267E+03   0.286E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.721E+02 0.131E+03 -.122E+03   -.959E+02 -.119E+03 0.126E+03   0.239E+02 -.122E+02 -.411E+01
   -.162E+03 0.483E+02 0.421E+03   0.154E+03 -.593E+02 -.446E+03   0.820E+01 0.110E+02 0.257E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.617E+01 -.322E+02 -.636E+01
   -.169E+03 -.307E+03 0.374E+02   0.161E+03 0.340E+03 -.316E+02   0.773E+01 -.330E+02 -.579E+01
   0.391E+03 -.634E+02 -.239E+02   -.419E+03 0.495E+02 0.380E+02   0.275E+02 0.139E+02 -.142E+02
   -.207E+03 0.219E+03 -.228E+03   0.215E+03 -.224E+03 0.243E+03   -.771E+01 0.482E+01 -.151E+02
   -.987E+02 -.362E+03 0.104E+03   0.853E+02 0.394E+03 -.104E+03   0.134E+02 -.320E+02 0.188E+00
   0.426E+03 -.167E+03 -.956E+01   -.455E+03 0.166E+03 0.229E+02   0.292E+02 0.108E+01 -.133E+02
   -.187E+03 0.224E+03 -.157E+03   0.196E+03 -.233E+03 0.169E+03   -.882E+01 0.948E+01 -.113E+02
   0.420E+03 -.231E+03 0.651E+02   -.452E+03 0.228E+03 -.536E+02   0.314E+02 0.227E+01 -.115E+02
   -.682E+02 0.342E+03 0.499E+02   0.919E+02 -.352E+03 -.345E+02   -.238E+02 0.976E+01 -.155E+02
   0.159E+03 -.290E+03 0.103E+03   -.168E+03 0.298E+03 -.114E+03   0.939E+01 -.784E+01 0.104E+02
   -.387E+03 0.196E+03 -.522E+02   0.418E+03 -.193E+03 0.419E+02   -.306E+02 -.286E+01 0.102E+02
   0.276E+03 -.294E+03 0.159E+03   -.289E+03 0.309E+03 -.168E+03   0.128E+02 -.146E+02 0.956E+01
   0.560E+02 -.271E+03 -.336E+02   -.765E+02 0.276E+03 0.183E+02   0.206E+02 -.457E+01 0.153E+02
   -.429E+03 0.390E+02 0.745E+02   0.458E+03 -.264E+02 -.907E+02   -.286E+02 -.127E+02 0.162E+02
   -.415E+03 0.248E+03 -.293E+02   0.444E+03 -.247E+03 0.137E+02   -.286E+02 -.511E+00 0.156E+02
   0.173E+03 0.322E+03 -.130E+03   -.160E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.146E+01
   0.180E+03 0.290E+03 -.963E+02   -.173E+03 -.321E+03 0.906E+02   -.735E+01 0.313E+02 0.567E+01
   0.164E+03 0.366E+03 -.213E+02   -.157E+03 -.401E+03 0.163E+02   -.648E+01 0.348E+02 0.496E+01
   0.576E+02 -.111E+03 -.310E+03   -.356E+02 0.115E+03 0.334E+03   -.220E+02 -.373E+01 -.242E+02
   0.452E+02 -.228E+03 -.353E+03   -.216E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.852E+02 0.105E+03 -.324E+03   -.964E+02 -.841E+02 0.341E+03   0.113E+02 -.211E+02 -.175E+02
   -.515E+02 0.269E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.234E+02 0.146E+02 0.235E+02
   -.101E+03 -.998E+02 0.242E+03   0.114E+03 0.773E+02 -.255E+03   -.134E+02 0.226E+02 0.128E+02
   0.192E+03 0.150E+03 -.340E+03   -.204E+03 -.128E+03 0.356E+03   0.128E+02 -.227E+02 -.169E+02
   -.615E+02 0.134E+03 0.334E+03   0.400E+02 -.140E+03 -.359E+03   0.216E+02 0.619E+01 0.247E+02
   0.124E+03 0.120E+03 -.190E+03   -.143E+03 -.104E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.219E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.178E+03 -.163E+03 0.420E+03   0.190E+03 0.141E+03 -.435E+03   -.112E+02 0.217E+02 0.157E+02
   0.661E+02 -.364E+03 -.402E+03   -.430E+02 0.379E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.363E+02 0.300E+03 0.396E+03   0.124E+02 -.310E+03 -.416E+03   0.239E+02 0.108E+02 0.202E+02
   0.244E+03 -.987E+02 0.381E+03   -.257E+03 0.975E+02 -.403E+03   0.131E+02 0.123E+01 0.221E+02
   -.196E+03 0.737E+02 -.388E+03   0.207E+03 -.717E+02 0.408E+03   -.103E+02 -.203E+01 -.200E+02
   0.253E+03 -.103E+03 0.443E+03   -.263E+03 0.100E+03 -.463E+03   0.949E+01 0.252E+01 0.202E+02
   0.178E+03 -.173E+02 0.300E+03   -.175E+03 0.375E+02 -.323E+03   -.384E+01 -.202E+02 0.227E+02
   -.169E+03 0.653E+01 -.280E+03   0.163E+03 -.256E+02 0.302E+03   0.599E+01 0.191E+02 -.218E+02
   -.329E+03 0.170E+03 -.501E+03   0.341E+03 -.169E+03 0.525E+03   -.117E+02 -.652E+00 -.236E+02
   0.111E+03 -.232E+03 -.670E+02   -.114E+03 0.244E+03 0.467E+02   0.332E+01 -.121E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.221E+03   0.584E+01 -.156E+02 0.729E+01
   0.126E+03 0.290E+03 -.832E+02   -.127E+03 -.307E+03 0.577E+02   0.503E+00 0.176E+02 0.256E+02
   -.485E+03 0.516E+02 0.528E+02   0.508E+03 -.579E+02 -.601E+02   -.231E+02 0.627E+01 0.730E+01
   0.230E+03 0.390E+03 -.566E+01   -.236E+03 -.413E+03 -.190E+02   0.592E+01 0.229E+02 0.248E+02
   0.106E+03 0.274E+03 -.171E+00   -.106E+03 -.298E+03 -.227E+02   -.342E+00 0.235E+02 0.229E+02
   -.353E+03 0.676E+02 -.681E+02   0.376E+03 -.746E+02 0.493E+02   -.232E+02 0.704E+01 0.188E+02
   -.605E+03 0.714E+02 0.106E+03   0.626E+03 -.763E+02 -.114E+03   -.210E+02 0.487E+01 0.798E+01
   0.166E+03 -.387E+03 -.171E+03   -.166E+03 0.401E+03 0.162E+03   0.324E+00 -.145E+02 0.880E+01
   0.433E+03 -.603E+02 -.124E+03   -.452E+03 0.647E+02 0.131E+03   0.190E+02 -.444E+01 -.735E+01
   -.853E+02 0.303E+03 0.169E+03   0.854E+02 -.319E+03 -.161E+03   -.103E+00 0.163E+02 -.809E+01
   0.532E+03 -.349E+02 -.762E+02   -.552E+03 0.390E+02 0.835E+02   0.200E+02 -.414E+01 -.736E+01
   0.366E+03 -.574E+02 0.106E+03   -.391E+03 0.649E+02 -.877E+02   0.251E+02 -.749E+01 -.184E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.825E+02   -.287E+01 0.119E+02 -.208E+02
   -.187E+03 0.411E+03 0.220E+03   0.194E+03 -.427E+03 -.213E+03   -.738E+01 0.168E+02 -.750E+01
   -.177E+03 -.328E+03 -.209E+02   0.182E+03 0.354E+03 0.445E+02   -.481E+01 -.259E+02 -.237E+02
   -.971E+02 -.267E+03 0.405E+02   0.976E+02 0.288E+03 -.169E+02   -.455E+00 -.219E+02 -.236E+02
   -.197E+03 -.431E+03 0.879E+02   0.198E+03 0.450E+03 -.639E+02   -.101E+01 -.197E+02 -.241E+02
 -----------------------------------------------------------------------------------------------
   0.547E+01 -.343E+01 -.233E+01   -.142E-11 0.176E-11 0.675E-12   -.568E+01 0.408E+01 0.236E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26614      4.08679      5.18278         0.019338      0.028339      0.142739
      1.53977      5.24088     11.29959         0.008552      0.012432     -0.007557
      8.42528      1.28219      6.39556        -0.027591     -0.033446      0.020804
     -1.51699     10.67678      8.21996        -0.008086      0.007710     -0.000011
      5.40040      6.69503      3.30077         0.007579     -0.013877     -0.009065
     -2.99127      8.00462      8.13150         0.029045      0.018783     -0.006927
      3.74916      4.08755      3.31252        -0.002312     -0.004246     -0.019129
      3.16192      7.86938     11.24055         0.014109      0.004916      0.004220
      9.89821      3.93753      6.48138         0.057001     -0.020775     -0.031128
     -3.66865     11.86320     13.09940         0.007191     -0.003091      0.012255
     -1.52295      2.75329     13.00986        -0.008574     -0.009809      0.008074
      5.37000      9.17814     13.13395         0.012617      0.007498      0.000641
      8.45578      9.19186      1.63026         0.012534      0.013042     -0.012158
      1.57071      2.77360      1.52198        -0.028932     -0.029136     -0.003629
     10.59223      0.07292      1.53594        -0.000921      0.003436     -0.017216
     -1.51336      5.31653      8.17701         0.011521     -0.000230      0.004688
      3.12495      7.85628      8.19327        -0.008266     -0.006028      0.013053
      9.99232      3.89312      3.37573        -0.022295      0.010874     -0.012932
      5.31877      1.33092      3.36831         0.001283      0.005486     -0.046426
      1.63905     10.62585     11.21730         0.000629      0.001798      0.043813
     -3.04586      8.03771     11.26935        -0.007479     -0.001154      0.019022
      8.40703      6.69554      6.40614        -0.009062      0.033250      0.030504
      3.81067      4.09229      6.42716        -0.017702     -0.016722     -0.003755
     -1.50445      2.68363      1.62636         0.004295      0.003979      0.002311
     -1.43996     10.73074     11.35575        -0.001065      0.010930     -0.041962
     -1.48060      5.29690     11.36634         0.006495     -0.020046     -0.014364
      5.37170      1.32597      6.49507        -0.010424     -0.030027     -0.019273
      5.40961      9.15690      1.67096        -0.023678      0.007013     -0.017234
      5.37147      6.80645      6.44189         0.025859      0.005513     -0.020361
     -3.65874     11.79187      1.60761         0.017234      0.007074      0.007375
      1.52221      5.15432      8.16508        -0.030259     -0.010203     -0.005208
      1.54888     10.65076      8.14383        -0.035706     -0.016820      0.035836
      8.40893      1.18059      3.27514         0.015867      0.046570     -0.024878
      8.43039      9.25431     13.01342        -0.020075     -0.002806     -0.005806
      8.42689      6.65686      3.23437        -0.008575     -0.025860      0.000939
     10.64428      0.13671     13.05717         0.000754      0.002129      0.003816
      1.53189      2.77160     12.95676        -0.010440     -0.004884      0.019544
     11.69797      1.33330      1.96557        -0.014103     -0.009121      0.016998
     -1.90117      9.32752     11.67635        -0.011177     -0.027663      0.008505
      0.01405      5.48696     11.82874         0.026663     -0.006530     -0.007714
     -1.74093      7.00514      8.00119         0.039951      0.017163      0.029757
      1.94457      6.58877      7.87990         0.012928      0.012905     -0.011531
      6.87229      1.46289      6.89399         0.041325     -0.019742     -0.001324
      4.90936     10.87775     13.11279         0.013706     -0.016439      0.012277
      6.81422      9.48242      2.16206         0.015950      0.004535      0.002422
     -4.79970     10.61604     12.67543         0.011840      0.012227     -0.017690
      8.94095      2.54989      2.91334        -0.005324      0.006803      0.006501
      4.93901      5.39072      6.79214        -0.023388      0.019190      0.018028
      4.84021      2.92688      3.13033        -0.022815     -0.016572     -0.037460
      1.98016      8.96602     11.22646        -0.005458      0.008080     -0.005936
      0.04814     10.42526      7.78220        -0.001601      0.004151     -0.002945
      8.59144      4.94377      6.46092         0.065905     -0.011976      0.038208
      0.12128      2.44091     12.48576        -0.005654      0.002691      0.002872
      2.14676      1.11537      1.62600         0.004596      0.024469      0.003451
      6.93307      6.48795      2.76683        -0.034972     -0.020374      0.006971
     11.37531      3.80147      2.32517        -0.017469     -0.005879      0.015096
     -2.30195     11.78295     12.02073        -0.014012      0.012815      0.015186
     -2.08091      4.17687     12.19811        -0.000594      0.005999      0.009609
     10.99581      4.38337      7.52547        -0.003338      0.015002     -0.006937
      4.37922      7.82410      6.97282        -0.014168      0.016476      0.002485
      4.81299      0.24849      7.46085        -0.005416     -0.010433     -0.004241
      4.29580      8.18283     12.30732        -0.010760      0.006067     -0.010580
      4.82272      8.05199      2.59644        -0.000931     -0.043363      0.022657
      4.35182      0.20605      2.47021         0.001672     -0.000652     -0.007344
     -4.18556      7.62818      7.15149         0.013230     -0.038111     -0.014736
      2.09989      3.89673     12.04000         0.002688      0.036441     -0.028828
      2.51646      3.90890      2.32510        -0.028205      0.025243      0.000469
      2.68635     11.60591     12.16569        -0.012227     -0.022285     -0.014425
      9.04843      7.74507      2.37916         0.010566      0.006313     -0.019327
      2.09625     11.69299      7.14255         0.000985      0.064161     -0.057905
      2.51423      4.15587      7.60062         0.001517     -0.001954     -0.018228
     -4.41350      8.15838     12.32848         0.018483     -0.012930     -0.008496
      9.23539      0.08730      2.62489        -0.010143     -0.013134      0.012674
     -0.06916      2.77923      2.10429         0.016790     -0.004514      0.003268
      0.00236     10.94765     11.74232         0.023814     -0.001000      0.006373
     -2.19341      6.58164     11.69422        -0.008262      0.016172     -0.004214
      0.12629      4.88396      7.65587        -0.011233      0.001419      0.002036
      2.28273      9.37099      7.90143         0.010041     -0.015520     -0.002146
      4.65375      2.59731      6.82067        -0.023376      0.010884      0.004233
      7.00074      9.10567     12.52143        -0.000677      0.000638      0.004638
      4.50420     10.34896      1.84246         0.001416     -0.002582     -0.010801
      2.44862      1.59205     12.74361         0.003141     -0.014732      0.002032
      9.13575      5.35483      2.95900        -0.023501      0.016051      0.019140
      6.76944      7.07529      6.94870         0.017219     -0.003659     -0.013912
      6.96498      1.00473      2.88713        -0.041931      0.019354     -0.001248
     -2.42666      9.51090      7.70016        -0.007739     -0.003755      0.003403
      2.46933      6.44422     11.69305        -0.026442     -0.051350     -0.002856
      4.48027      5.49815      2.88137         0.033604      0.046219     -0.021167
     11.24283      1.44974     12.56772         0.006070      0.015389     -0.001360
     -4.32673     10.50186      2.07049        -0.015770     -0.016039      0.015206
      9.31772      2.45471      6.94873         0.038853      0.014717     -0.006042
     -1.58106      2.92253      0.12125        -0.008733     -0.004443     -0.029005
     -1.56979     10.97644      9.80903         0.006074     -0.003429     -0.001654
     -1.47931      4.93260      9.90715        -0.003105     -0.011853      0.008736
      3.75670      7.69126      9.75747        -0.001353     -0.000335     -0.010797
      5.23799      0.82992      5.07940         0.006415      0.018177      0.028991
      5.41573      8.63347      0.25099         0.007439     -0.005449     -0.010152
     -3.16337     11.63126      0.16133        -0.002587     -0.005368     -0.023872
     10.47362      3.78519      4.99895         0.000735     -0.023129     -0.002919
      5.38865      7.00623      4.89205        -0.010486     -0.018501     -0.042335
     -3.50012      8.14250      9.64536        -0.004367      0.000299      0.010124
      1.52293      4.91165      9.71338         0.004489      0.003980      0.032396
      3.25892      4.20302      4.83725         0.000918      0.010488     -0.000460
     10.08183      0.31205     14.47479        -0.000801      0.006200      0.007017
      8.49746      9.02556     14.51802        -0.004508      0.013148      0.030260
      8.54008      0.94013      4.82164         0.010419      0.007448      0.014999
      1.66843     11.21395      9.53849        -0.008514     -0.004550     -0.032633
      1.54225      3.26132     14.38632        -0.002158     -0.003695     -0.002490
      8.42138      7.08054      4.68203         0.007390     -0.011868      0.028083
 -----------------------------------------------------------------------------------
    total drift:                               -0.202184      0.646424      0.025173


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23584311 eV

  energy  without entropy=    -1009.23584311  energy(sigma->0) =    -1009.23584311
 
 d Force = 0.7215679E-03[ 0.652E-03, 0.791E-03]  d Energy = 0.1339490E-02-0.618E-03
 d Force =-0.6723747E+00[-0.670E+00,-0.675E+00]  d Ewald  =-0.6267756E+00-0.456E-01


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


    POTLOK:  cpu time      2.2662: real time      2.2719


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


 stress matrix after NEB project (eV)
      0.05405      0.13503      0.11222
      0.13315      0.35756     -0.15346
      0.11364     -0.15105      0.24761
  FORCES: max atom, RMS     0.146805    0.034173
  FORCE total and by dimension    0.356775    0.142739
  Stress total and by dimension    0.547649    0.357560


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45439.01 KBytes
  max/ min on nodes  :       1575.45        982.49

    ORTHCH:  cpu time      0.1606: real time      0.1613
    POTLOK:  cpu time      2.2347: real time      2.2404
    EDDIAG:  cpu time      0.5373: real time      0.5416
     LOOP+:  cpu time     76.1696: real time     76.4536


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7774: real time      2.7879
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7845: real time      2.7951

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.8277699E-02  (-0.2951942E+00)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265016 magnetization       0.0752927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67987.68058461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70098378
  PAW double counting   =     84588.28070562   -92022.56551796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.94870538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22756405 eV

  energy without entropy =    -1009.22756405  energy(sigma->0) =    -1009.22756405


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




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


    TRIAL :  cpu time      2.9748: real time      2.9826
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9759: real time      2.9839

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.6880489E-02  (-0.6880488E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265016 magnetization       0.0752927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67987.68058461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70098378
  PAW double counting   =     84588.28070562   -92022.56551796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.95558587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23444454 eV

  energy without entropy =    -1009.23444454  energy(sigma->0) =    -1009.23444454


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




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


    TRIAL :  cpu time      3.2421: real time      3.2505
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2430: real time      3.2518

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.6539411E-03  (-0.6539405E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265016 magnetization       0.0752927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67987.68058461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70098378
  PAW double counting   =     84588.28070562   -92022.56551796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.95623981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23509848 eV

  energy without entropy =    -1009.23509848  energy(sigma->0) =    -1009.23509848


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




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


    TRIAL :  cpu time      2.4477: real time      2.4542
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.4486: real time      2.4555

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.2062412E-04  (-0.2062515E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265016 magnetization       0.0752927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67987.68058461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70098378
  PAW double counting   =     84588.28070562   -92022.56551796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.95626044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23511910 eV

  energy without entropy =    -1009.23511910  energy(sigma->0) =    -1009.23511910


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1026: real time      2.1080
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      2.2718: real time      2.3726

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.2614644E-05  (-0.2614103E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3233865 magnetization       0.0760222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67987.68058461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70098378
  PAW double counting   =     84588.28070562   -92022.56551796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.95626305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23512172 eV

  energy without entropy =    -1009.23512172  energy(sigma->0) =    -1009.23512172


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4608
    SETDIJ:  cpu time      1.7614: real time      1.7658
    TRIAL :  cpu time      1.9331: real time      1.9384
    CORREC:  cpu time      3.1006: real time      3.1090
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.4008: real time      7.4209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047773E-02  (-0.1349631E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3262283 magnetization       0.0761039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67981.19247504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34929248
  PAW double counting   =     84601.72297622   -92036.17159402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.92992364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23616949 eV

  energy without entropy =    -1009.23616949  energy(sigma->0) =    -1009.23616949


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4578
    SETDIJ:  cpu time      1.7672: real time      1.7718
    TRIAL :  cpu time      1.8052: real time      1.8102
    CORREC:  cpu time      3.1118: real time      3.1199
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2876: real time      7.3068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316684E-03  (-0.5696428E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3289405 magnetization       0.0764881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67981.84333732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37776994
  PAW double counting   =     84602.06135296   -92036.76320704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.05443420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23630116 eV

  energy without entropy =    -1009.23630116  energy(sigma->0) =    -1009.23630116


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7907: real time      1.7954
    TRIAL :  cpu time      1.8046: real time      1.8096
    CORREC:  cpu time      3.1314: real time      3.1390
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3317: real time      7.3508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4438081E-03  (-0.1281039E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3320642 magnetization       0.0762798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67984.77740187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56306928
  PAW double counting   =     84596.13317109   -92030.45268327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.68845470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23674497 eV

  energy without entropy =    -1009.23674497  energy(sigma->0) =    -1009.23674497


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




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


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.7859: real time      1.7901
    TRIAL :  cpu time      1.8621: real time      1.8667
    CORREC:  cpu time      3.1707: real time      3.1784
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.4260: real time      7.4445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539807E-03  (-0.9578364E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3352011 magnetization       0.0758741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.87774768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62987093
  PAW double counting   =     84594.13689171   -92028.43114225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.68032616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23689895 eV

  energy without entropy =    -1009.23689895  energy(sigma->0) =    -1009.23689895


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7878: real time      1.7920
    TRIAL :  cpu time      1.9720: real time      1.9769
    CORREC:  cpu time      3.1254: real time      3.1330
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4927: real time      7.5111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021416E-03  (-0.5138454E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3372563 magnetization       0.0755464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67986.24148945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65040267
  PAW double counting   =     84593.51264728   -92027.88592355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.25819255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23700109 eV

  energy without entropy =    -1009.23700109  energy(sigma->0) =    -1009.23700109


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8329: real time      1.8372
    TRIAL :  cpu time      1.8056: real time      1.8100
    CORREC:  cpu time      3.1602: real time      3.1678
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4036: real time      7.4219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4530518E-04  (-0.7459300E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3395429 magnetization       0.0752453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67986.13849564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64388925
  PAW double counting   =     84593.49361598   -92027.92394429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.29766619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23704640 eV

  energy without entropy =    -1009.23704640  energy(sigma->0) =    -1009.23704640


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.7682: real time      1.7766
    TRIAL :  cpu time      1.9287: real time      1.9335
    CORREC:  cpu time      3.1038: real time      3.1113
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4064: real time      7.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5674083E-04  (-0.6777444E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3396837 magnetization       0.0752637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.72596798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61680808
  PAW double counting   =     84594.09874512   -92028.62851372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.58372914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23710314 eV

  energy without entropy =    -1009.23710314  energy(sigma->0) =    -1009.23710314


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.7869: real time      1.7911
    TRIAL :  cpu time      1.8653: real time      1.8700
    CORREC:  cpu time      3.2960: real time      3.3040
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.5599: real time      7.5783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764273E-04  (-0.2656575E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3372371 magnetization       0.0754611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.39091736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59277575
  PAW double counting   =     84594.96013956   -92029.55240891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.83227432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23713078 eV

  energy without entropy =    -1009.23713078  energy(sigma->0) =    -1009.23713078


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.7720: real time      1.7761
    TRIAL :  cpu time      1.9307: real time      1.9355
    CORREC:  cpu time      3.1556: real time      3.1633
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.4645: real time      7.4829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6782066E-06  (-0.2238620E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3338758 magnetization       0.0755622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.21032667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58036030
  PAW double counting   =     84595.50102976   -92030.04374706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.05000229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23713146 eV

  energy without entropy =    -1009.23713146  energy(sigma->0) =    -1009.23713146


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8194: real time      1.8237
    TRIAL :  cpu time      1.8005: real time      1.8050
    CORREC:  cpu time      3.0909: real time      3.0984
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3159: real time      7.3337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790351E-04  (-0.1840932E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3304596 magnetization       0.0756258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.12247526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57587771
  PAW double counting   =     84595.68531238   -92030.12363534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.23778335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23714936 eV

  energy without entropy =    -1009.23714936  energy(sigma->0) =    -1009.23714936


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4584
    SETDIJ:  cpu time      1.8285: real time      1.8328
    TRIAL :  cpu time      1.8059: real time      1.8104
    CORREC:  cpu time      2.7350: real time      2.7415
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      6.9734: real time      6.9909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1228829E-04  ( 0.1876771E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3299476 magnetization       0.0755310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67985.06817089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57190973
  PAW double counting   =     84596.01404247   -92030.38354760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.35694986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23716165 eV

  energy without entropy =    -1009.23716165  energy(sigma->0) =    -1009.23716165


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8081: real time      1.8123
    TRIAL :  cpu time      1.8072: real time      1.8117
    CORREC:  cpu time      3.2204: real time      3.2283
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.4522: real time      7.4704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2094681E-04  (-0.2788599E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3297452 magnetization       0.0755478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67984.95084578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56558106
  PAW double counting   =     84596.08829858   -92030.46107648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.46469447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23718260 eV

  energy without entropy =    -1009.23718260  energy(sigma->0) =    -1009.23718260


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8081: real time      1.8123
    TRIAL :  cpu time      2.0072: real time      2.0122
    CORREC:  cpu time      3.1987: real time      3.2065
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.6244: real time      7.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2634288E-04  (-0.7452255E-04)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3283847 magnetization       0.0755618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67984.93858885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56055476
  PAW double counting   =     84596.62206778   -92031.13123962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.33550483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23715625 eV

  energy without entropy =    -1009.23715625  energy(sigma->0) =    -1009.23715625


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7947: real time      1.7989
    TRIAL :  cpu time      1.8068: real time      1.8112
    CORREC:  cpu time      3.1343: real time      3.1419
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3405: real time      7.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7650380E-04  (-0.4867412E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3284303 magnetization       0.0755218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67984.69205070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55096215
  PAW double counting   =     84596.32300675   -92030.70539219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.69931327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23723276 eV

  energy without entropy =    -1009.23723276  energy(sigma->0) =    -1009.23723276


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.7853: real time      1.7895
    TRIAL :  cpu time      1.8180: real time      1.8225
    CORREC:  cpu time     12.5509: real time     12.5814
    EDDIAG:  cpu time      0.5010: real time      0.5022
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     17.2721: real time     17.3144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337286E-05  (-0.5165385E-05)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3271689 magnetization       0.0752265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.58930198
  Ewald energy   TEWEN  =     -1478.88058908
  -Hartree energ DENC   =    -67984.71669036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55181226
  PAW double counting   =     84596.34230060   -92030.73700445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66320964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23723709 eV

  energy without entropy =    -1009.23723709  energy(sigma->0) =    -1009.23723709


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


  average scaling for gradient   0.4505


 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 -86.8608       2 -53.8338       3 -54.2811       4 -54.1760       5 -53.8096
       6 -51.8194       7 -51.7825       8 -51.9306       9 -52.2816      10-105.9559
      11-105.8222      12-105.3713      13-105.7954      14-105.2865      15-105.8997
      16-104.9524      17-105.6550      18-105.4464      19-105.5002      20-105.6229
      21-105.3554      22-105.2781      23-105.6034      24 -84.8070      25 -85.4648
      26 -85.2088      27 -86.0022      28 -85.3517      29 -85.3043      30 -84.9020
      31 -85.2518      32 -86.0119      33 -85.4120      34 -84.8338      35 -85.2849
      36 -84.9724      37 -85.3600      38-125.2249      39-125.4848      40-126.2151
      41-123.5760      42-125.3989      43-126.8251      44-125.1985      45-125.5093
      46-125.2430      47-125.4535      48-125.4520      49-123.7871      50-123.9433
      51-126.7814      52-124.7359      53-125.4984      54-125.1522      55-126.2469
      56-124.9696      57-125.5300      58-125.3474      59-123.8709      60-125.3714
      61-126.6329      62-123.8090      63-126.1837      64-125.1019      65-123.7469
      66-126.2146      67-123.5858      68-125.3006      69-125.3615      70-126.6671
      71-125.3195      72-125.0226      73-125.4426      74-124.9560      75-125.4788
      76-125.3358      77-125.1148      78-125.9107      79-125.8821      80-124.9948
      81-125.5842      82-125.5893      83-125.4332      84-125.2139      85-125.4213
      86-125.1211      87-125.0156      88-124.9467      89-125.2145      90-125.1689
      91-125.3910      92-125.2417      93-126.5640      94-125.1884      95-123.8172
      96-125.8655      97-125.3769      98-125.2474      99-123.9642     100-126.3143
     101-123.7200     102-126.2826     103-123.8121     104-125.2729     105-125.2323
     106-126.5826     107-125.8744     108-125.3593     109-125.3096
 
 
 
 E-fermi :   1.2226     XC(G=0):  -6.4533     alpha+bet : -5.9322

 Fermi energy:         1.2226384341

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2355      1.00000
      2    -140.1220      1.00000
      3    -139.7802      1.00000
      4    -139.7599      1.00000
      5    -138.2167      1.00000
      6    -137.8651      1.00000
      7    -137.7538      1.00000
      8    -137.7178      1.00000
      9    -114.2659      1.00000
     10    -106.7801      1.00000
     11    -106.7242      1.00000
     12    -106.6457      1.00000
     13    -106.6194      1.00000
     14    -106.4804      1.00000
     15    -106.4469      1.00000
     16    -106.4280      1.00000
     17    -106.3258      1.00000
     18    -106.2699      1.00000
     19    -106.1952      1.00000
     20    -106.1784      1.00000
     21    -106.1097      1.00000
     22    -106.1000      1.00000
     23    -105.7754      1.00000
     24     -94.4821      1.00000
     25     -94.4658      1.00000
     26     -94.4103      1.00000
     27     -94.3749      1.00000
     28     -94.3539      1.00000
     29     -94.2943      1.00000
     30     -94.0244      1.00000
     31     -94.0119      1.00000
     32     -94.0027      1.00000
     33     -93.9888      1.00000
     34     -93.9599      1.00000
     35     -93.9378      1.00000
     36     -92.4659      1.00000
     37     -92.4316      1.00000
     38     -92.4008      1.00000
     39     -92.1115      1.00000
     40     -92.0712      1.00000
     41     -92.0594      1.00000
     42     -92.0080      1.00000
     43     -91.9633      1.00000
     44     -91.9490      1.00000
     45     -91.9485      1.00000
     46     -91.9219      1.00000
     47     -91.9097      1.00000
     48     -70.2286      1.00000
     49     -70.1986      1.00000
     50     -70.0724      1.00000
     51     -66.5194      1.00000
     52     -66.5082      1.00000
     53     -66.4999      1.00000
     54     -66.4661      1.00000
     55     -66.4507      1.00000
     56     -66.4424      1.00000
     57     -66.3868      1.00000
     58     -66.3791      1.00000
     59     -66.3594      1.00000
     60     -66.3580      1.00000
     61     -66.3528      1.00000
     62     -66.3318      1.00000
     63     -66.2337      1.00000
     64     -66.2188      1.00000
     65     -66.2030      1.00000
     66     -66.1792      1.00000
     67     -66.1773      1.00000
     68     -66.1727      1.00000
     69     -66.1693      1.00000
     70     -66.1456      1.00000
     71     -66.1205      1.00000
     72     -66.0845      1.00000
     73     -66.0556      1.00000
     74     -66.0219      1.00000
     75     -66.0216      1.00000
     76     -66.0045      1.00000
     77     -65.9705      1.00000
     78     -65.9510      1.00000
     79     -65.9334      1.00000
     80     -65.9324      1.00000
     81     -65.9122      1.00000
     82     -65.8882      1.00000
     83     -65.8759      1.00000
     84     -65.8701      1.00000
     85     -65.8586      1.00000
     86     -65.8452      1.00000
     87     -65.8361      1.00000
     88     -65.8009      1.00000
     89     -65.7931      1.00000
     90     -65.5414      1.00000
     91     -65.4988      1.00000
     92     -65.4710      1.00000
     93     -25.6040      1.00000
     94     -25.2682      1.00000
     95     -24.9222      1.00000
     96     -24.8936      1.00000
     97     -24.8682      1.00000
     98     -24.8103      1.00000
     99     -24.6544      1.00000
    100     -24.6107      1.00000
    101     -24.5673      1.00000
    102     -24.4970      1.00000
    103     -24.2532      1.00000
    104     -24.1868      1.00000
    105     -24.1218      1.00000
    106     -24.0984      1.00000
    107     -23.8468      1.00000
    108     -23.2868      1.00000
    109     -23.2121      1.00000
    110     -23.1114      1.00000
    111     -23.0860      1.00000
    112     -22.8569      1.00000
    113     -22.8225      1.00000
    114     -22.7876      1.00000
    115     -22.6119      1.00000
    116     -22.5957      1.00000
    117     -22.5361      1.00000
    118     -22.5188      1.00000
    119     -22.5071      1.00000
    120     -22.4502      1.00000
    121     -22.3279      1.00000
    122     -22.3013      1.00000
    123     -22.2614      1.00000
    124     -22.1937      1.00000
    125     -22.1815      1.00000
    126     -22.1663      1.00000
    127     -22.1497      1.00000
    128     -22.0851      1.00000
    129     -22.0714      1.00000
    130     -22.0645      1.00000
    131     -22.0451      1.00000
    132     -22.0006      1.00000
    133     -21.9857      1.00000
    134     -21.9774      1.00000
    135     -21.9437      1.00000
    136     -21.9134      1.00000
    137     -21.8910      1.00000
    138     -21.8785      1.00000
    139     -21.8655      1.00000
    140     -21.8503      1.00000
    141     -21.8209      1.00000
    142     -21.7927      1.00000
    143     -21.7758      1.00000
    144     -21.7531      1.00000
    145     -21.7326      1.00000
    146     -21.7022      1.00000
    147     -21.6825      1.00000
    148     -21.6610      1.00000
    149     -21.6472      1.00000
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    520       9.5166      0.00000
 Fermi energy:         1.2226384341

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2354      1.00000
      2    -140.1219      1.00000
      3    -139.7802      1.00000
      4    -139.7596      1.00000
      5    -138.2167      1.00000
      6    -137.8652      1.00000
      7    -137.7538      1.00000
      8    -137.7178      1.00000
      9    -114.1323      1.00000
     10    -106.7801      1.00000
     11    -106.7242      1.00000
     12    -106.6457      1.00000
     13    -106.6194      1.00000
     14    -106.4804      1.00000
     15    -106.4469      1.00000
     16    -106.4281      1.00000
     17    -106.3259      1.00000
     18    -106.2699      1.00000
     19    -106.1952      1.00000
     20    -106.1784      1.00000
     21    -106.1097      1.00000
     22    -106.0998      1.00000
     23    -105.7754      1.00000
     24     -94.4821      1.00000
     25     -94.4657      1.00000
     26     -94.4104      1.00000
     27     -94.3749      1.00000
     28     -94.3538      1.00000
     29     -94.2942      1.00000
     30     -94.0244      1.00000
     31     -94.0119      1.00000
     32     -94.0028      1.00000
     33     -93.9890      1.00000
     34     -93.9599      1.00000
     35     -93.9379      1.00000
     36     -92.4658      1.00000
     37     -92.4319      1.00000
     38     -92.4009      1.00000
     39     -92.1115      1.00000
     40     -92.0712      1.00000
     41     -92.0594      1.00000
     42     -92.0080      1.00000
     43     -91.9634      1.00000
     44     -91.9490      1.00000
     45     -91.9484      1.00000
     46     -91.9222      1.00000
     47     -91.9098      1.00000
     48     -70.0554      1.00000
     49     -70.0376      1.00000
     50     -69.9736      1.00000
     51     -66.5194      1.00000
     52     -66.5082      1.00000
     53     -66.4999      1.00000
     54     -66.4661      1.00000
     55     -66.4507      1.00000
     56     -66.4424      1.00000
     57     -66.3868      1.00000
     58     -66.3791      1.00000
     59     -66.3594      1.00000
     60     -66.3580      1.00000
     61     -66.3528      1.00000
     62     -66.3318      1.00000
     63     -66.2337      1.00000
     64     -66.2188      1.00000
     65     -66.2029      1.00000
     66     -66.1793      1.00000
     67     -66.1773      1.00000
     68     -66.1727      1.00000
     69     -66.1693      1.00000
     70     -66.1456      1.00000
     71     -66.1205      1.00000
     72     -66.0846      1.00000
     73     -66.0556      1.00000
     74     -66.0220      1.00000
     75     -66.0218      1.00000
     76     -66.0045      1.00000
     77     -65.9706      1.00000
     78     -65.9510      1.00000
     79     -65.9334      1.00000
     80     -65.9324      1.00000
     81     -65.9122      1.00000
     82     -65.8882      1.00000
     83     -65.8759      1.00000
     84     -65.8700      1.00000
     85     -65.8582      1.00000
     86     -65.8452      1.00000
     87     -65.8356      1.00000
     88     -65.8009      1.00000
     89     -65.7932      1.00000
     90     -65.5414      1.00000
     91     -65.4988      1.00000
     92     -65.4710      1.00000
     93     -25.5994      1.00000
     94     -25.2638      1.00000
     95     -24.9200      1.00000
     96     -24.8932      1.00000
     97     -24.8651      1.00000
     98     -24.8049      1.00000
     99     -24.6521      1.00000
    100     -24.6104      1.00000
    101     -24.5636      1.00000
    102     -24.4968      1.00000
    103     -24.2531      1.00000
    104     -24.1867      1.00000
    105     -24.1217      1.00000
    106     -24.0983      1.00000
    107     -23.8415      1.00000
    108     -23.2797      1.00000
    109     -23.2070      1.00000
    110     -23.1078      1.00000
    111     -23.0858      1.00000
    112     -22.8490      1.00000
    113     -22.8137      1.00000
    114     -22.7851      1.00000
    115     -22.6115      1.00000
    116     -22.5848      1.00000
    117     -22.5322      1.00000
    118     -22.5178      1.00000
    119     -22.5005      1.00000
    120     -22.4497      1.00000
    121     -22.3187      1.00000
    122     -22.2953      1.00000
    123     -22.2605      1.00000
    124     -22.1934      1.00000
    125     -22.1771      1.00000
    126     -22.1658      1.00000
    127     -22.1417      1.00000
    128     -22.0820      1.00000
    129     -22.0702      1.00000
    130     -22.0607      1.00000
    131     -22.0417      1.00000
    132     -21.9997      1.00000
    133     -21.9850      1.00000
    134     -21.9713      1.00000
    135     -21.9436      1.00000
    136     -21.9124      1.00000
    137     -21.8892      1.00000
    138     -21.8761      1.00000
    139     -21.8637      1.00000
    140     -21.8452      1.00000
    141     -21.8206      1.00000
    142     -21.7924      1.00000
    143     -21.7756      1.00000
    144     -21.7530      1.00000
    145     -21.7320      1.00000
    146     -21.7020      1.00000
    147     -21.6824      1.00000
    148     -21.6610      1.00000
    149     -21.6469      1.00000
    150     -21.6318      1.00000
    151     -21.5982      1.00000
    152     -21.5621      1.00000
    153     -21.1197      1.00000
    154     -20.7283      1.00000
    155     -20.6241      1.00000
    156     -20.6034      1.00000
    157     -20.3793      1.00000
    158     -20.1016      1.00000
    159     -20.0215      1.00000
    160     -19.9967      1.00000
    161     -19.9335      1.00000
    162     -19.8915      1.00000
    163     -19.8344      1.00000
    164     -19.7418      1.00000
    165     -14.0159      1.00000
    166     -13.2520      1.00000
    167     -13.2059      1.00000
    168     -13.1182      1.00000
    169     -12.9294      1.00000
    170     -12.5328      1.00000
    171     -12.1390      1.00000
    172     -12.1062      1.00000
    173     -12.0733      1.00000
    174     -12.0298      1.00000
    175     -11.7379      1.00000
    176     -11.7137      1.00000
    177     -11.6749      1.00000
    178     -11.4308      1.00000
    179     -11.2945      1.00000
    180     -10.7522      1.00000
    181     -10.7217      1.00000
    182     -10.6855      1.00000
    183     -10.6447      1.00000
    184     -10.3924      1.00000
    185     -10.2477      1.00000
    186     -10.1885      1.00000
    187     -10.1074      1.00000
    188     -10.0979      1.00000
    189     -10.0403      1.00000
    190      -9.9721      1.00000
    191      -9.8820      1.00000
    192      -9.8353      1.00000
    193      -9.7569      1.00000
    194      -9.7144      1.00000
    195      -9.6192      1.00000
    196      -9.5910      1.00000
    197      -9.4747      1.00000
    198      -9.4363      1.00000
    199      -9.3610      1.00000
    200      -9.3128      1.00000
    201      -9.2631      1.00000
    202      -9.2149      1.00000
    203      -9.0896      1.00000
    204      -9.0651      1.00000
    205      -9.0212      1.00000
    206      -8.9692      1.00000
    207      -8.8948      1.00000
    208      -8.8479      1.00000
    209      -8.8211      1.00000
    210      -8.8042      1.00000
    211      -8.7734      1.00000
    212      -8.7722      1.00000
    213      -8.7339      1.00000
    214      -8.6968      1.00000
    215      -8.6405      1.00000
    216      -8.5978      1.00000
    217      -8.5313      1.00000
    218      -8.5078      1.00000
    219      -8.4547      1.00000
    220      -8.4026      1.00000
    221      -8.3757      1.00000
    222      -8.2726      1.00000
    223      -8.1935      1.00000
    224      -8.1516      1.00000
    225      -7.9117      1.00000
    226      -7.7512      1.00000
    227      -7.5841      1.00000
    228      -7.5195      1.00000
    229      -7.4352      1.00000
    230      -7.4109      1.00000
    231      -7.3610      1.00000
    232      -7.2988      1.00000
    233      -7.1131      1.00000
    234      -7.1091      1.00000
    235      -7.0376      1.00000
    236      -7.0108      1.00000
    237      -6.9651      1.00000
    238      -6.8871      1.00000
    239      -6.8522      1.00000
    240      -6.7818      1.00000
    241      -6.7744      1.00000
    242      -6.7092      1.00000
    243      -6.6510      1.00000
    244      -6.5939      1.00000
    245      -6.5463      1.00000
    246      -6.5321      1.00000
    247      -6.5158      1.00000
    248      -6.4990      1.00000
    249      -6.4546      1.00000
    250      -6.4372      1.00000
    251      -6.4177      1.00000
    252      -6.4038      1.00000
    253      -6.3876      1.00000
    254      -6.3713      1.00000
    255      -6.3488      1.00000
    256      -6.3069      1.00000
    257      -6.2933      1.00000
    258      -6.2542      1.00000
    259      -6.2273      1.00000
    260      -6.2048      1.00000
    261      -6.1610      1.00000
    262      -6.1586      1.00000
    263      -6.1479      1.00000
    264      -6.0665      1.00000
    265      -6.0356      1.00000
    266      -6.0129      1.00000
    267      -5.9165      1.00000
    268      -5.8740      1.00000
    269      -5.8189      1.00000
    270      -5.7973      1.00000
    271      -5.7802      1.00000
    272      -5.7674      1.00000
    273      -5.7229      1.00000
    274      -5.7058      1.00000
    275      -5.6540      1.00000
    276      -5.6353      1.00000
    277      -5.6068      1.00000
    278      -5.5950      1.00000
    279      -5.5234      1.00000
    280      -5.5077      1.00000
    281      -5.4847      1.00000
    282      -5.4303      1.00000
    283      -5.4139      1.00000
    284      -5.3989      1.00000
    285      -5.3545      1.00000
    286      -5.3190      1.00000
    287      -5.3095      1.00000
    288      -5.2902      1.00000
    289      -5.2765      1.00000
    290      -5.2450      1.00000
    291      -5.2428      1.00000
    292      -5.2058      1.00000
    293      -5.1854      1.00000
    294      -5.1601      1.00000
    295      -5.1166      1.00000
    296      -5.1071      1.00000
    297      -5.0890      1.00000
    298      -5.0789      1.00000
    299      -5.0654      1.00000
    300      -5.0511      1.00000
    301      -5.0149      1.00000
    302      -5.0069      1.00000
    303      -4.9951      1.00000
    304      -4.9690      1.00000
    305      -4.9527      1.00000
    306      -4.9506      1.00000
    307      -4.9046      1.00000
    308      -4.8856      1.00000
    309      -4.8604      1.00000
    310      -4.8451      1.00000
    311      -4.8021      1.00000
    312      -4.7472      1.00000
    313      -4.6796      1.00000
    314      -4.6416      1.00000
    315      -4.6212      1.00000
    316      -4.5833      1.00000
    317      -4.5739      1.00000
    318      -4.5261      1.00000
    319      -4.4775      1.00000
    320      -4.4520      1.00000
    321      -4.4084      1.00000
    322      -4.3242      1.00000
    323      -4.3098      1.00000
    324      -4.2781      1.00000
    325      -4.2742      1.00000
    326      -4.2663      1.00000
    327      -4.2257      1.00000
    328      -4.2140      1.00000
    329      -4.1825      1.00000
    330      -4.1673      1.00000
    331      -4.1229      1.00000
    332      -4.0993      1.00000
    333      -4.0913      1.00000
    334      -4.0686      1.00000
    335      -4.0433      1.00000
    336      -4.0217      1.00000
    337      -3.9834      1.00000
    338      -3.9673      1.00000
    339      -3.9526      1.00000
    340      -3.9511      1.00000
    341      -3.9338      1.00000
    342      -3.9195      1.00000
    343      -3.9021      1.00000
    344      -3.8809      1.00000
    345      -3.8504      1.00000
    346      -3.8458      1.00000
    347      -3.8122      1.00000
    348      -3.8048      1.00000
    349      -3.7904      1.00000
    350      -3.7853      1.00000
    351      -3.7587      1.00000
    352      -3.7186      1.00000
    353      -3.7061      1.00000
    354      -3.6751      1.00000
    355      -3.6380      1.00000
    356      -3.6006      1.00000
    357      -3.5961      1.00000
    358      -3.5658      1.00000
    359      -3.5074      1.00000
    360      -3.4445      1.00000
    361      -3.4300      1.00000
    362      -3.3946      1.00000
    363      -3.3419      1.00000
    364      -3.3086      1.00000
    365      -3.2948      1.00000
    366      -3.2680      1.00000
    367      -3.2511      1.00000
    368      -3.2316      1.00000
    369      -3.1674      1.00000
    370      -2.9886      1.00000
    371      -2.8676      1.00000
    372      -2.8483      1.00000
    373      -2.7757      1.00000
    374      -2.7631      1.00000
    375      -2.7371      1.00000
    376      -2.6966      1.00000
    377      -2.6643      1.00000
    378      -2.6011      1.00000
    379      -2.4237      1.00000
    380      -2.3301      1.00000
    381      -0.6535      1.00000
    382      -0.6473      1.00000
    383      -0.5975      1.00000
    384      -0.4546      1.00000
    385      -0.2442      1.00000
    386       2.0172      0.00000
    387       3.5007      0.00000
    388       4.0607      0.00000
    389       4.2045      0.00000
    390       4.5623      0.00000
    391       4.6262      0.00000
    392       4.7297      0.00000
    393       4.7768      0.00000
    394       4.9463      0.00000
    395       5.1277      0.00000
    396       5.1948      0.00000
    397       5.3395      0.00000
    398       5.4490      0.00000
    399       5.5008      0.00000
    400       5.5447      0.00000
    401       5.5707      0.00000
    402       5.6034      0.00000
    403       5.6610      0.00000
    404       5.6717      0.00000
    405       5.7526      0.00000
    406       5.7646      0.00000
    407       5.8876      0.00000
    408       5.9795      0.00000
    409       6.0448      0.00000
    410       6.1168      0.00000
    411       6.2387      0.00000
    412       6.2943      0.00000
    413       6.3528      0.00000
    414       6.3748      0.00000
    415       6.4114      0.00000
    416       6.4631      0.00000
    417       6.5543      0.00000
    418       6.5654      0.00000
    419       6.6271      0.00000
    420       6.6339      0.00000
    421       6.6641      0.00000
    422       6.6738      0.00000
    423       6.7343      0.00000
    424       6.7597      0.00000
    425       6.8144      0.00000
    426       6.8423      0.00000
    427       6.8730      0.00000
    428       6.9095      0.00000
    429       6.9245      0.00000
    430       6.9357      0.00000
    431       6.9451      0.00000
    432       6.9932      0.00000
    433       7.0151      0.00000
    434       7.0315      0.00000
    435       7.0551      0.00000
    436       7.0931      0.00000
    437       7.1261      0.00000
    438       7.1299      0.00000
    439       7.1704      0.00000
    440       7.1971      0.00000
    441       7.2043      0.00000
    442       7.2345      0.00000
    443       7.2733      0.00000
    444       7.2982      0.00000
    445       7.3502      0.00000
    446       7.3723      0.00000
    447       7.4035      0.00000
    448       7.4205      0.00000
    449       7.5103      0.00000
    450       7.5305      0.00000
    451       7.5456      0.00000
    452       7.5713      0.00000
    453       7.5839      0.00000
    454       7.5999      0.00000
    455       7.6515      0.00000
    456       7.6738      0.00000
    457       7.6885      0.00000
    458       7.7212      0.00000
    459       7.7292      0.00000
    460       7.7454      0.00000
    461       7.7541      0.00000
    462       7.7884      0.00000
    463       7.8081      0.00000
    464       7.8238      0.00000
    465       7.8378      0.00000
    466       7.8727      0.00000
    467       7.8974      0.00000
    468       7.9298      0.00000
    469       7.9609      0.00000
    470       7.9733      0.00000
    471       8.0005      0.00000
    472       8.0178      0.00000
    473       8.0603      0.00000
    474       8.1005      0.00000
    475       8.1275      0.00000
    476       8.1609      0.00000
    477       8.1881      0.00000
    478       8.2100      0.00000
    479       8.2321      0.00000
    480       8.2408      0.00000
    481       8.2752      0.00000
    482       8.2822      0.00000
    483       8.3485      0.00000
    484       8.3766      0.00000
    485       8.4283      0.00000
    486       8.4442      0.00000
    487       8.4660      0.00000
    488       8.4932      0.00000
    489       8.5554      0.00000
    490       8.6010      0.00000
    491       8.6353      0.00000
    492       8.6405      0.00000
    493       8.6743      0.00000
    494       8.6943      0.00000
    495       8.7484      0.00000
    496       8.7584      0.00000
    497       8.7660      0.00000
    498       8.7967      0.00000
    499       8.8604      0.00000
    500       8.8672      0.00000
    501       8.9362      0.00000
    502       8.9417      0.00000
    503       8.9758      0.00000
    504       8.9890      0.00000
    505       9.0124      0.00000
    506       9.0618      0.00000
    507       9.1070      0.00000
    508       9.1136      0.00000
    509       9.1590      0.00000
    510       9.1779      0.00000
    511       9.2127      0.00000
    512       9.2499      0.00000
    513       9.2639      0.00000
    514       9.2930      0.00000
    515       9.3291      0.00000
    516       9.3374      0.00000
    517       9.4117      0.00000
    518       9.4285      0.00000
    519       9.4563      0.00000
    520       9.5208      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
-79.915  16.118 -16.339  -0.004   0.016   0.002  -0.004   0.013
 16.118   3.725  -6.565   0.005   0.005   0.006   0.006   0.006
-16.339  -6.565  15.465  -0.006  -0.005  -0.006   0.001  -0.001
 -0.004   0.005  -0.006 -73.503   0.017   0.040 -64.079   0.016
  0.016   0.005  -0.005   0.017 -73.399  -0.012   0.016 -63.992
  0.002   0.006  -0.006   0.040  -0.012 -73.432   0.035  -0.009
 -0.004   0.006   0.001 -64.079   0.016   0.035 -55.918   0.014
  0.013   0.006  -0.001   0.016 -63.992  -0.009   0.014 -55.845
  0.001   0.006  -0.003   0.035  -0.009 -64.019   0.031  -0.007
 -0.025  -0.011   0.040   8.415   0.003   0.013   4.873  -0.003
 -0.021  -0.016   0.042   0.003   8.475  -0.014  -0.003   4.922
 -0.022  -0.013   0.029   0.013  -0.014   8.454   0.006  -0.020
  0.046  -0.004   0.026  -0.003  -0.002  -0.009  -0.001   0.000
  0.022   0.001   0.023   0.004  -0.012  -0.002   0.005  -0.008
  0.042  -0.009   0.018   0.004   0.008   0.000   0.003   0.008
 -0.009   0.008   0.026  -0.002  -0.006   0.005   0.000  -0.002
  0.039  -0.007   0.020   0.009   0.000  -0.003   0.008   0.001
 -0.023   0.008  -0.050   0.009   0.011   0.019   0.009   0.007
 -0.001   0.006  -0.047   0.004   0.018   0.011   0.005   0.017
 -0.039   0.009  -0.004  -0.003  -0.001   0.001  -0.004   0.002
  0.036   0.004  -0.070   0.011   0.018   0.013   0.007   0.015
 -0.030   0.008  -0.023  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.030  -0.018  -0.016
 -0.012  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.025
  0.034  -0.004   0.006   0.005  -0.014   0.001   0.005  -0.014
 -0.049  -0.030   0.009  -0.015  -0.030  -0.031  -0.016  -0.030
  0.023  -0.009   0.007   0.003  -0.008  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.006   0.010   0.015   0.001   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.004
  0.002   0.005   0.003   0.010  -0.032  -0.001   0.010  -0.027
 -0.003  -0.006  -0.001   0.024   0.010   0.006   0.021   0.004
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.882  16.079 -16.337   0.005   0.035   0.019   0.006   0.032
 16.079   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.005
-16.337  -6.501  15.851   0.022   0.036   0.033   0.013   0.023
  0.005   0.000   0.022 -73.366   0.003   0.015 -63.972   0.009
  0.035  -0.006   0.036   0.003 -73.321  -0.007   0.009 -63.927
  0.019  -0.004   0.033   0.015  -0.007 -73.347   0.019   0.003
  0.006  -0.000   0.013 -63.972   0.009   0.019 -55.831   0.012
  0.032  -0.005   0.023   0.009 -63.927   0.003   0.012 -55.786
  0.018  -0.005   0.018   0.019   0.003 -63.949   0.021   0.009
  0.006  -0.001  -0.026   8.507  -0.060  -0.055   4.964  -0.067
  0.030   0.000  -0.030  -0.060   8.456  -0.089  -0.067   4.905
  0.026   0.003  -0.046  -0.055  -0.089   8.453  -0.062  -0.098
  0.020   0.030  -0.038   0.004   0.011   0.002   0.001   0.010
  0.008   0.031  -0.039   0.012  -0.002   0.011   0.009  -0.003
  0.022   0.008  -0.016   0.008   0.012   0.004   0.007   0.009
 -0.000   0.046  -0.053   0.011   0.011   0.022   0.010   0.007
  0.012   0.015  -0.021   0.017   0.005   0.000   0.017   0.005
  0.031  -0.014  -0.067  -0.007  -0.008  -0.001  -0.007  -0.005
  0.042  -0.016  -0.070  -0.013  -0.001  -0.008  -0.012  -0.000
 -0.006  -0.004  -0.012  -0.006  -0.014  -0.001  -0.004  -0.013
  0.071  -0.024  -0.109  -0.008  -0.013  -0.018  -0.005  -0.011
  0.013  -0.007  -0.030  -0.010  -0.003  -0.005  -0.008  -0.002
 -0.080  -0.041   0.021   0.030   0.008   0.017   0.029   0.007
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.022
 -0.015  -0.012   0.008  -0.003   0.035  -0.012  -0.003   0.033
 -0.135  -0.060   0.032   0.008   0.039   0.036   0.007   0.038
 -0.038  -0.019   0.008  -0.011   0.002   0.029  -0.011   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.012   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.012   0.002  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.031  -0.032  -0.053  -0.033  -0.030
 -0.007   0.005  -0.005  -0.041  -0.077  -0.067  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.046  -0.022  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.026   0.022  -0.001
 -0.003   0.004  -0.003  -0.022  -0.050  -0.044  -0.019  -0.059
 -0.004   0.000  -0.002  -0.011  -0.034  -0.030  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.082   0.040  -0.123  -0.088  -0.042   0.004   0.004   0.003  -0.157  -0.156  -0.042  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.291   0.272   0.296  -0.326  -0.291  -0.316   0.011   0.008   0.008   0.019   0.027  -0.014   0.046
  0.001   0.082  -0.002   0.272   2.440   0.374  -0.291  -0.483  -0.399   0.008   0.015   0.010   0.030   0.035   0.018   0.041
  0.001   0.040  -0.002   0.296   0.374   2.508  -0.316  -0.399  -0.558   0.008   0.010   0.016   0.076   0.044   0.006   0.085
 -0.000  -0.123   0.001  -0.326  -0.291  -0.316   0.367   0.310   0.338  -0.010  -0.008  -0.009  -0.021  -0.030   0.015  -0.050
 -0.001  -0.088   0.002  -0.291  -0.483  -0.399   0.310   0.534   0.425  -0.008  -0.014  -0.011  -0.033  -0.038  -0.019  -0.045
 -0.001  -0.042   0.002  -0.316  -0.399  -0.558   0.338   0.425   0.615  -0.009  -0.011  -0.016  -0.082  -0.048  -0.007  -0.092
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.000  -0.157   0.000   0.019   0.030   0.076  -0.021  -0.033  -0.082   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.027   0.035   0.044  -0.030  -0.038  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.039
 -0.000  -0.042  -0.000  -0.014   0.018   0.006   0.015  -0.019  -0.007  -0.000  -0.000   0.001  -0.016  -0.011   1.998  -0.015
 -0.001  -0.224   0.000   0.046   0.041   0.085  -0.050  -0.045  -0.092   0.002   0.001   0.002  -0.039  -0.039  -0.015   1.949
 -0.000  -0.071   0.000   0.026   0.023   0.001  -0.028  -0.026  -0.001   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.023   0.029  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.000   0.011   0.000  -0.020  -0.024  -0.022   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
 -0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.039   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.019  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
  0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.002
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.008   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.001  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -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  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.649  -0.001   0.283   0.318   0.330  -0.308  -0.347  -0.360   0.009   0.010   0.010   0.134   0.133   0.066   0.181
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.283  -0.001   0.120   0.116   0.122  -0.128  -0.130  -0.136   0.004   0.003   0.004   0.079   0.078  -0.006   0.046
  0.001   0.318  -0.001   0.116   0.145   0.137  -0.130  -0.161  -0.155   0.003   0.004   0.004   0.043   0.075   0.068   0.100
  0.001   0.330  -0.001   0.122   0.137   0.159  -0.136  -0.155  -0.175   0.004   0.004   0.005   0.079   0.043  -0.002   0.101
 -0.000  -0.308   0.001  -0.128  -0.130  -0.136   0.136   0.146   0.153  -0.004  -0.004  -0.004  -0.086  -0.085   0.006  -0.050
 -0.001  -0.347   0.001  -0.130  -0.161  -0.155   0.146   0.179   0.174  -0.004  -0.005  -0.005  -0.046  -0.081  -0.074  -0.109
 -0.001  -0.360   0.001  -0.136  -0.155  -0.175   0.153   0.174   0.192  -0.005  -0.005  -0.006  -0.086  -0.046   0.002  -0.111
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.134  -0.001   0.079   0.043   0.079  -0.086  -0.046  -0.086   0.003   0.002   0.003   0.020   0.024   0.014   0.034
  0.000   0.133  -0.001   0.078   0.075   0.043  -0.085  -0.081  -0.046   0.003   0.003   0.002   0.024   0.020   0.012   0.033
  0.000   0.066  -0.001  -0.006   0.068  -0.002   0.006  -0.074   0.002  -0.000   0.003  -0.000   0.014   0.012  -0.000   0.016
  0.001   0.181  -0.001   0.046   0.100   0.101  -0.050  -0.109  -0.111   0.002   0.004   0.004   0.034   0.033   0.016   0.041
  0.000   0.079  -0.001  -0.017   0.027   0.069   0.018  -0.029  -0.075  -0.001   0.001   0.003   0.014   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.2602: real time      0.2609
    STRESS:  cpu time      2.7085: real time      2.7149
    FORCOR:  cpu time      0.4197: 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   965.58930   965.58930   965.58930
  Ewald     157.75431  1948.57804 -3585.55232  1612.98831  -749.90611  1653.33784
  Hartree 23272.17702 24875.30508 19837.17944  1456.02218  -726.32614  1519.84149
  E(xc)   -4581.01700 -4581.14592 -4580.21438     0.37445    -0.13668     0.25407
  Local  -38788.95265-42186.93431-31613.06539 -3068.04394  1483.06510 -3166.84625
  n-local   427.36097   432.48100   418.20838    -3.64172     8.38393     0.95019
  augment  3760.61156  3760.88779  3762.83605     0.45187    -1.35236    -0.99231
  Kinetic 14786.65204 14786.13600 14795.14562     1.86024   -13.98320    -6.46570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17556     0.89699     0.12671     0.01140    -0.25546     0.07932
  in kB       0.11865     0.60623     0.08564     0.00771    -0.17265     0.05361
  external pressure =        0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.61
      direct lattice vectors                 reciprocal lattice vectors
    13.723848427  0.056709323  0.015356882     0.072692889  0.041945822 -0.000319916
    -6.817565538 11.815323702  0.046671053    -0.000348424  0.084436510 -0.000430723
     0.021206528  0.074489290 14.585309090    -0.000075423 -0.000314350  0.068563855

  length of vectors
    13.723974185 13.641233530 14.585514719     0.083927412  0.084438327  0.068564617


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.383E+03 0.115E+03 0.139E+03   -.386E+03 -.120E+03 -.143E+03   0.343E+01 0.476E+01 0.398E+01
   -.201E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.185E+01
   -.335E+03 0.380E+03 -.232E+03   0.339E+03 -.373E+03 0.234E+03   -.433E+01 -.613E+01 -.185E+01
   0.260E+03 -.128E+03 0.973E+02   -.266E+03 0.121E+03 -.997E+02   0.525E+01 0.725E+01 0.237E+01
   0.303E+03 -.287E+03 0.300E+03   -.307E+03 0.281E+03 -.302E+03   0.446E+01 0.633E+01 0.211E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.170E+03 -.180E+03   0.121E+01 0.779E+01 -.295E+01
   0.426E+03 -.109E+03 0.304E+03   -.430E+03 0.103E+03 -.303E+03   0.337E+01 0.605E+01 -.958E+00
   -.286E+03 0.919E+02 -.260E+03   0.289E+03 -.864E+02 0.258E+03   -.276E+01 -.550E+01 0.245E+01
   -.571E+03 0.151E+03 -.401E+03   0.577E+03 -.146E+03 0.398E+03   -.603E+01 -.493E+01 0.295E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.113E+03   0.682E+00 0.154E+01 -.738E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.476E+02 -.148E+03   -.369E+00 0.717E+00 -.742E+00
   -.502E+02 0.187E+03 0.149E+03   0.464E+02 -.190E+03 -.152E+03   0.378E+01 0.306E+01 0.354E+01
   -.285E+03 0.518E+01 -.107E+03   0.285E+03 -.449E+01 0.105E+03   0.104E+00 -.676E+00 0.133E+01
   0.859E+02 -.165E+03 -.901E+02   -.822E+02 0.170E+03 0.941E+02   -.374E+01 -.508E+01 -.405E+01
   0.165E+03 0.163E+03 -.661E+02   -.165E+03 -.161E+03 0.656E+02   -.383E+00 -.136E+01 0.482E+00
   -.116E+03 0.288E+03 0.148E+03   0.110E+03 -.283E+03 -.149E+03   0.552E+01 -.463E+01 0.152E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.396E+01 0.319E+01 -.821E+01
   -.425E+03 -.148E+03 0.411E+03   0.428E+03 0.146E+03 -.405E+03   -.357E+01 0.156E+01 -.613E+01
   0.786E+02 0.431E+03 0.295E+03   -.816E+02 -.423E+03 -.299E+03   0.301E+01 -.768E+01 0.323E+01
   -.170E+02 -.317E+03 -.251E+03   0.186E+02 0.308E+03 0.252E+03   -.161E+01 0.823E+01 -.116E+01
   0.220E+03 0.147E+03 -.287E+03   -.223E+03 -.146E+03 0.280E+03   0.285E+01 -.803E+00 0.748E+01
   -.519E+02 -.523E+03 -.304E+03   0.567E+02 0.525E+03 0.306E+03   -.473E+01 -.124E+01 -.191E+01
   0.389E+03 0.177E+03 -.295E+03   -.393E+03 -.174E+03 0.287E+03   0.325E+01 -.292E+01 0.832E+01
   -.360E+02 -.992E+02 -.564E+02   0.364E+02 0.997E+02 0.568E+02   -.352E+00 -.487E+00 -.400E+00
   -.154E+02 -.123E+03 -.127E+03   0.156E+02 0.121E+03 0.132E+03   -.279E+00 0.149E+01 -.480E+01
   0.135E+03 0.366E+02 -.109E+03   -.139E+03 -.370E+02 0.107E+03   0.345E+01 0.409E+00 0.247E+01
   0.185E+03 0.852E+02 -.953E+02   -.187E+03 -.833E+02 0.918E+02   0.249E+01 -.211E+01 0.367E+01
   0.114E+03 -.190E+02 -.398E+02   -.113E+03 0.209E+02 0.372E+02   -.174E+01 -.193E+01 0.271E+01
   0.400E+02 -.211E+03 -.132E+03   -.395E+02 0.210E+03 0.136E+03   -.463E+00 0.602E+00 -.439E+01
   -.839E+02 0.763E+02 -.567E+02   0.838E+02 -.758E+02 0.569E+02   0.113E+00 -.427E+00 -.184E+00
   0.257E+02 0.135E+03 0.870E+02   -.263E+02 -.135E+03 -.913E+02   0.623E+00 -.659E+00 0.441E+01
   -.138E+03 -.263E+01 0.496E+02   0.140E+03 0.105E+01 -.458E+02   -.263E+01 0.163E+01 -.381E+01
   -.481E+01 0.195E+03 0.162E+03   0.439E+01 -.194E+03 -.166E+03   0.432E+00 -.982E+00 0.483E+01
   0.175E+02 0.972E+02 0.835E+02   -.176E+02 -.977E+02 -.837E+02   0.136E+00 0.522E+00 0.138E+00
   -.179E+03 -.105E+03 0.166E+03   0.182E+03 0.106E+03 -.164E+03   -.343E+01 -.102E+01 -.212E+01
   0.906E+02 -.641E+02 0.813E+02   -.901E+02 0.637E+02 -.810E+02   -.552E+00 0.346E+00 -.246E+00
   -.106E+03 0.446E+01 0.610E+02   0.104E+03 -.654E+01 -.582E+02   0.181E+01 0.216E+01 -.296E+01
   -.178E+03 0.248E+02 -.204E+03   0.180E+03 -.486E+02 0.220E+03   -.142E+01 0.238E+02 -.164E+02
   -.137E+03 0.726E+01 -.297E+03   0.138E+03 -.358E+02 0.312E+03   -.966E+00 0.286E+02 -.158E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.150E+03 0.358E+03   -.791E+01 -.123E+02 -.256E+02
   -.289E+03 -.405E+02 0.207E+03   0.312E+03 0.434E+02 -.213E+03   -.232E+02 -.290E+01 0.584E+01
   0.163E+03 -.133E+02 0.238E+03   -.167E+03 0.408E+02 -.251E+03   0.381E+01 -.276E+02 0.134E+02
   0.176E+03 -.748E+01 -.350E+03   -.165E+03 0.171E+02 0.373E+03   -.104E+02 -.965E+01 -.236E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.906E+00
   0.504E+02 -.220E+03 -.251E+03   -.299E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.206E+02 0.230E+03   -.163E+03 0.450E+02 -.246E+03   0.239E+01 -.245E+02 0.162E+02
   0.518E+02 0.694E+02 0.397E+03   -.495E+02 -.431E+02 -.415E+03   -.230E+01 -.264E+02 0.177E+02
   -.255E+02 -.596E+02 -.344E+03   0.281E+02 0.329E+02 0.360E+03   -.268E+01 0.269E+02 -.161E+02
   -.976E+02 0.730E+02 0.324E+03   0.114E+03 -.724E+02 -.332E+03   -.166E+02 -.625E+00 0.790E+01
   0.210E+03 -.128E+02 -.172E+03   -.230E+03 0.102E+02 0.173E+03   0.196E+02 0.260E+01 -.595E+00
   -.155E+03 0.169E+03 0.242E+03   0.144E+03 -.183E+03 -.263E+03   0.103E+02 0.143E+02 0.212E+02
   0.138E+02 -.132E+03 -.408E+03   -.298E+02 0.133E+03 0.415E+03   0.161E+02 -.122E+01 -.708E+01
   -.497E+02 0.197E+03 0.267E+03   0.288E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.720E+02 0.131E+03 -.122E+03   -.958E+02 -.119E+03 0.126E+03   0.239E+02 -.122E+02 -.410E+01
   -.162E+03 0.487E+02 0.420E+03   0.154E+03 -.596E+02 -.446E+03   0.819E+01 0.109E+02 0.257E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.619E+01 -.322E+02 -.638E+01
   -.169E+03 -.308E+03 0.372E+02   0.161E+03 0.340E+03 -.314E+02   0.773E+01 -.330E+02 -.576E+01
   0.391E+03 -.637E+02 -.238E+02   -.419E+03 0.499E+02 0.379E+02   0.275E+02 0.139E+02 -.142E+02
   -.206E+03 0.219E+03 -.228E+03   0.213E+03 -.224E+03 0.243E+03   -.766E+01 0.468E+01 -.151E+02
   -.987E+02 -.362E+03 0.104E+03   0.852E+02 0.394E+03 -.104E+03   0.134E+02 -.320E+02 0.167E+00
   0.426E+03 -.167E+03 -.924E+01   -.455E+03 0.166E+03 0.225E+02   0.292E+02 0.112E+01 -.133E+02
   -.187E+03 0.224E+03 -.157E+03   0.195E+03 -.233E+03 0.169E+03   -.881E+01 0.947E+01 -.113E+02
   0.420E+03 -.231E+03 0.650E+02   -.452E+03 0.228E+03 -.535E+02   0.314E+02 0.225E+01 -.116E+02
   -.682E+02 0.342E+03 0.501E+02   0.920E+02 -.352E+03 -.347E+02   -.238E+02 0.977E+01 -.155E+02
   0.159E+03 -.290E+03 0.104E+03   -.168E+03 0.298E+03 -.114E+03   0.935E+01 -.779E+01 0.104E+02
   -.387E+03 0.196E+03 -.522E+02   0.418E+03 -.193E+03 0.419E+02   -.306E+02 -.285E+01 0.102E+02
   0.276E+03 -.294E+03 0.159E+03   -.289E+03 0.309E+03 -.168E+03   0.129E+02 -.146E+02 0.956E+01
   0.559E+02 -.271E+03 -.337E+02   -.764E+02 0.276E+03 0.184E+02   0.205E+02 -.454E+01 0.153E+02
   -.429E+03 0.392E+02 0.744E+02   0.458E+03 -.265E+02 -.905E+02   -.286E+02 -.127E+02 0.162E+02
   -.415E+03 0.247E+03 -.287E+02   0.444E+03 -.247E+03 0.130E+02   -.286E+02 -.484E+00 0.156E+02
   0.173E+03 0.322E+03 -.130E+03   -.160E+03 -.353E+03 0.129E+03   -.130E+02 0.312E+02 0.147E+01
   0.180E+03 0.290E+03 -.963E+02   -.173E+03 -.321E+03 0.907E+02   -.734E+01 0.313E+02 0.566E+01
   0.163E+03 0.366E+03 -.209E+02   -.157E+03 -.401E+03 0.159E+02   -.649E+01 0.347E+02 0.498E+01
   0.578E+02 -.111E+03 -.310E+03   -.358E+02 0.115E+03 0.334E+03   -.220E+02 -.370E+01 -.241E+02
   0.452E+02 -.228E+03 -.353E+03   -.216E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.851E+02 0.105E+03 -.324E+03   -.964E+02 -.841E+02 0.341E+03   0.113E+02 -.211E+02 -.175E+02
   -.515E+02 0.269E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.234E+02 0.146E+02 0.234E+02
   -.101E+03 -.997E+02 0.242E+03   0.115E+03 0.771E+02 -.255E+03   -.134E+02 0.226E+02 0.128E+02
   0.192E+03 0.151E+03 -.340E+03   -.205E+03 -.128E+03 0.356E+03   0.128E+02 -.227E+02 -.169E+02
   -.616E+02 0.134E+03 0.334E+03   0.401E+02 -.140E+03 -.359E+03   0.216E+02 0.620E+01 0.247E+02
   0.124E+03 0.120E+03 -.190E+03   -.143E+03 -.104E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.219E+03   0.146E+03 0.106E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.178E+03 -.163E+03 0.419E+03   0.189E+03 0.141E+03 -.435E+03   -.112E+02 0.217E+02 0.157E+02
   0.660E+02 -.365E+03 -.402E+03   -.430E+02 0.379E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.358E+02 0.299E+03 0.396E+03   0.119E+02 -.310E+03 -.416E+03   0.239E+02 0.107E+02 0.202E+02
   0.244E+03 -.983E+02 0.381E+03   -.257E+03 0.970E+02 -.403E+03   0.131E+02 0.122E+01 0.221E+02
   -.196E+03 0.744E+02 -.388E+03   0.206E+03 -.724E+02 0.408E+03   -.103E+02 -.205E+01 -.200E+02
   0.253E+03 -.103E+03 0.443E+03   -.262E+03 0.100E+03 -.463E+03   0.950E+01 0.253E+01 0.202E+02
   0.179E+03 -.172E+02 0.300E+03   -.175E+03 0.374E+02 -.323E+03   -.386E+01 -.202E+02 0.227E+02
   -.169E+03 0.648E+01 -.280E+03   0.163E+03 -.255E+02 0.302E+03   0.600E+01 0.191E+02 -.218E+02
   -.330E+03 0.170E+03 -.502E+03   0.342E+03 -.169E+03 0.525E+03   -.117E+02 -.658E+00 -.236E+02
   0.111E+03 -.232E+03 -.670E+02   -.114E+03 0.244E+03 0.466E+02   0.330E+01 -.120E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.222E+03   0.584E+01 -.156E+02 0.730E+01
   0.126E+03 0.290E+03 -.834E+02   -.127E+03 -.308E+03 0.579E+02   0.516E+00 0.176E+02 0.256E+02
   -.485E+03 0.517E+02 0.530E+02   0.508E+03 -.579E+02 -.603E+02   -.231E+02 0.627E+01 0.729E+01
   0.230E+03 0.390E+03 -.578E+01   -.236E+03 -.413E+03 -.188E+02   0.593E+01 0.229E+02 0.248E+02
   0.106E+03 0.275E+03 -.326E+00   -.106E+03 -.298E+03 -.225E+02   -.355E+00 0.235E+02 0.229E+02
   -.353E+03 0.676E+02 -.681E+02   0.376E+03 -.746E+02 0.493E+02   -.232E+02 0.706E+01 0.188E+02
   -.605E+03 0.711E+02 0.106E+03   0.626E+03 -.759E+02 -.114E+03   -.210E+02 0.480E+01 0.805E+01
   0.166E+03 -.387E+03 -.171E+03   -.166E+03 0.401E+03 0.162E+03   0.286E+00 -.145E+02 0.880E+01
   0.433E+03 -.604E+02 -.124E+03   -.452E+03 0.648E+02 0.132E+03   0.190E+02 -.444E+01 -.733E+01
   -.852E+02 0.303E+03 0.169E+03   0.853E+02 -.319E+03 -.161E+03   -.862E-01 0.163E+02 -.808E+01
   0.533E+03 -.350E+02 -.761E+02   -.552E+03 0.391E+02 0.834E+02   0.199E+02 -.415E+01 -.736E+01
   0.366E+03 -.575E+02 0.106E+03   -.391E+03 0.649E+02 -.878E+02   0.251E+02 -.748E+01 -.184E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.825E+02   -.286E+01 0.119E+02 -.208E+02
   -.187E+03 0.410E+03 0.219E+03   0.194E+03 -.427E+03 -.212E+03   -.734E+01 0.167E+02 -.745E+01
   -.177E+03 -.328E+03 -.208E+02   0.182E+03 0.354E+03 0.443E+02   -.478E+01 -.259E+02 -.237E+02
   -.971E+02 -.267E+03 0.406E+02   0.976E+02 0.288E+03 -.170E+02   -.440E+00 -.219E+02 -.237E+02
   -.197E+03 -.430E+03 0.882E+02   0.198E+03 0.450E+03 -.642E+02   -.101E+01 -.197E+02 -.241E+02
 -----------------------------------------------------------------------------------------------
   0.537E+01 -.309E+01 -.252E+01   0.426E-12 -.341E-12 0.469E-12   -.564E+01 0.373E+01 0.268E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26432      4.08763      5.19137        -0.023480      0.024199      0.233575
      1.54020      5.24045     11.29932         0.025276      0.040339     -0.010376
      8.42557      1.28290      6.39633        -0.068712     -0.091063     -0.048917
     -1.51653     10.67598      8.21963        -0.000053      0.017022      0.017943
      5.40033      6.69454      3.30056         0.012513     -0.013704     -0.000976
     -2.99053      8.00383      8.13142         0.049254      0.033165     -0.001680
      3.74918      4.08741      3.31253        -0.018539     -0.011589     -0.034523
      3.16235      7.86903     11.24012         0.028816      0.014109      0.027622
      9.89847      3.93648      6.48089         0.111715      0.026013      0.014720
     -3.66788     11.86248     13.09914         0.013204     -0.008537      0.009528
     -1.52231      2.75327     13.00961        -0.007732     -0.011041      0.007533
      5.37052      9.17794     13.13394         0.013047      0.005325     -0.004372
      8.45567      9.19148      1.63070         0.019510      0.014076     -0.013583
      1.57074      2.77344      1.52202        -0.029828     -0.029326     -0.004550
     10.59273      0.07303      1.53605        -0.038385      0.018813     -0.006075
     -1.51326      5.31621      8.17688         0.028073      0.020714      0.012446
      3.12522      7.85605      8.19323        -0.003984     -0.011103      0.019852
      9.99178      3.89258      3.37615        -0.020465      0.000967     -0.031340
      5.31861      1.33132      3.36863         0.014934     -0.004916     -0.056216
      1.63977     10.62526     11.21730        -0.005996     -0.002219      0.039746
     -3.04516      8.03727     11.26926        -0.005923      0.002632      0.004830
      8.40731      6.69545      6.40620        -0.003069      0.045816      0.044378
      3.81093      4.09225      6.42699        -0.015507     -0.014579     -0.006024
     -1.50464      2.68357      1.62646         0.026899     -0.002080      0.001848
     -1.43934     10.72999     11.35594         0.018842      0.023136     -0.083468
     -1.47974      5.29692     11.36612        -0.019379     -0.057011     -0.027992
      5.37226      1.32698      6.49533        -0.054887     -0.093703     -0.047351
      5.40955      9.15621      1.67130        -0.004982      0.009669     -0.033176
      5.37121      6.80628      6.44202         0.068775      0.000712     -0.026136
     -3.65831     11.79095      1.60762         0.029405      0.000362      0.029681
      1.52276      5.15405      8.16500        -0.053798     -0.009561     -0.024028
      1.54984     10.65018      8.14334        -0.100228     -0.024800      0.093050
      8.40913      1.18019      3.27543         0.007314      0.085031     -0.053745
      8.43109      9.25403     13.01339        -0.048774      0.002141      0.001786
      8.42703      6.65624      3.23454         0.003390     -0.012047      0.003796
     10.64449      0.13734     13.05724         0.002494      0.004180     -0.003252
      1.53270      2.77183     12.95630        -0.045220     -0.020168      0.037831
     11.69771      1.33348      1.96578        -0.011770     -0.012152      0.021638
     -1.90048      9.32725     11.67601        -0.019565     -0.054566      0.013517
      0.01443      5.48675     11.82825         0.046081     -0.003481     -0.003446
     -1.73963      7.00528      8.00159         0.043302      0.007045      0.030002
      1.94505      6.58848      7.87978         0.014784      0.015696     -0.013227
      6.87183      1.46289      6.89393         0.092787     -0.013973      0.008976
      4.90998     10.87738     13.11296         0.019262     -0.018708      0.011983
      6.81439      9.48180      2.16254         0.000457      0.004801     -0.000576
     -4.79873     10.61527     12.67488         0.013885      0.020013     -0.022473
      8.94107      2.54942      2.91386         0.002106      0.017157     -0.002993
      4.93907      5.39065      6.79247        -0.025821      0.011235      0.019247
      4.83948      2.92654      3.12974        -0.021609     -0.012159     -0.037172
      1.98081      8.96545     11.22624        -0.011612      0.013706     -0.009265
      0.04826     10.42450      7.78190         0.037723      0.007390     -0.001205
      8.59351      4.94446      6.46302         0.052359     -0.020022      0.041451
      0.12158      2.44113     12.48526         0.018737      0.004129      0.005653
      2.14679      1.11536      1.62583         0.001943      0.029900      0.004817
      6.93342      6.48786      2.76732        -0.051490     -0.022877     -0.002115
     11.37501      3.80155      2.32578        -0.015489     -0.001582      0.014897
     -2.30113     11.78202     12.02034        -0.029037      0.029213      0.027191
     -2.08041      4.17648     12.19809         0.007294      0.030808     -0.007669
     10.99581      4.38481      7.52643        -0.053704     -0.026145     -0.054177
      4.37968      7.82373      6.97296        -0.030370      0.032058      0.008500
      4.81300      0.24850      7.46076         0.002189      0.021945     -0.025677
      4.29632      8.18276     12.30731        -0.019088      0.003278     -0.022668
      4.82273      8.05161      2.59680        -0.006574     -0.046085      0.023599
      4.35225      0.20610      2.47043        -0.016820     -0.006014     -0.022013
     -4.18407      7.62685      7.15153        -0.006249     -0.044977     -0.029940
      2.10035      3.89651     12.03980         0.013053      0.050168     -0.043438
      2.51600      3.90909      2.32511        -0.019037      0.027440      0.007603
      2.68725     11.60489     12.16557        -0.008764     -0.017287     -0.011377
      9.04820      7.74496      2.37963         0.016374     -0.000652     -0.020929
      2.09664     11.69172      7.14284         0.013743      0.107268     -0.094856
      2.51458      4.15563      7.60031         0.004848     -0.004195     -0.018396
     -4.41277      8.15789     12.32827         0.027166     -0.024227     -0.016986
      9.23533      0.08808      2.62513         0.017718     -0.047185     -0.011692
     -0.06891      2.77871      2.10401         0.002277     -0.003186      0.003680
      0.00302     10.94699     11.74223         0.026112     -0.001396      0.005952
     -2.19267      6.58138     11.69362        -0.010099      0.023172     -0.000863
      0.12657      4.88361      7.65571         0.001551      0.004637      0.005626
      2.28310      9.37070      7.90143         0.025852     -0.041683     -0.008904
      4.65377      2.59739      6.82064        -0.029884      0.034482      0.010707
      7.00107      9.10532     12.52147         0.016468      0.002914      0.004500
      4.50419     10.34825      1.84259         0.005962     -0.010314     -0.009368
      2.44914      1.59222     12.74330         0.005138     -0.014660     -0.002625
      9.13628      5.35431      2.95961        -0.028420      0.032059      0.009540
      6.76964      7.07500      6.94890         0.004791     -0.008430     -0.018632
      6.96552      1.00571      2.88771        -0.075603      0.010617     -0.009662
     -2.42599      9.51059      7.70005        -0.023235     -0.029685     -0.000838
      2.47019      6.44438     11.69292        -0.049944     -0.088623     -0.007847
      4.48020      5.49765      2.88126         0.037511      0.057313     -0.024785
     11.24325      1.45026     12.56752         0.002081      0.010496     -0.001482
     -4.32651     10.50101      2.07044        -0.013533     -0.014633      0.017350
      9.31765      2.45418      6.94896         0.067268      0.044827      0.017060
     -1.58094      2.92182      0.12147        -0.009542     -0.000486     -0.041415
     -1.56918     10.97569      9.80880         0.009130     -0.006356      0.008757
     -1.47878      4.93222      9.90674        -0.002416     -0.009187      0.024572
      3.75701      7.69085      9.75752         0.004642     -0.001117     -0.030988
      5.23822      0.83036      5.07908         0.010491      0.030730      0.067781
      5.41586      8.63271      0.25112         0.007456     -0.003041      0.003686
     -3.16342     11.62995      0.16156         0.004082     -0.005544     -0.039298
     10.47383      3.78519      4.99863         0.014105     -0.030391      0.016260
      5.38886      7.00569      4.89224        -0.014599     -0.019038     -0.050447
     -3.49951      8.14194      9.64510        -0.004492     -0.000005      0.018982
      1.52334      4.91156      9.71292         0.007201      0.001327      0.049775
      3.25932      4.20306      4.83705        -0.000903      0.010331      0.011008
     10.08217      0.31263     14.47491        -0.001531      0.007689      0.000900
      8.49799      9.02570     14.51806        -0.004005      0.012694      0.029163
      8.53990      0.94116      4.82034         0.013027     -0.000354      0.137663
      1.66894     11.21314      9.53874        -0.008610     -0.009085     -0.063751
      1.54283      3.26147     14.38607        -0.001335     -0.004978     -0.015179
      8.42155      7.08038      4.68214         0.009669     -0.009031      0.033954
 -----------------------------------------------------------------------------------
    total drift:                               -0.268242      0.640681      0.160076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23723709 eV

  energy  without entropy=    -1009.23723709  energy(sigma->0) =    -1009.23723709
 
 d Force = 0.1138228E-02[ 0.972E-03, 0.130E-02]  d Energy = 0.1393987E-02-0.256E-03
 d Force =-0.1327723E+01[-0.132E+01,-0.134E+01]  d Ewald  =-0.1237039E+01-0.907E-01


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


    POTLOK:  cpu time      2.2619: real time      2.2699


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


 stress matrix after NEB project (eV)
      0.17556      0.01327      0.07932
      0.01140      0.89699     -0.25782
      0.08072     -0.25546      0.12671
  FORCES: max atom, RMS     0.235996    0.057578
  FORCE total and by dimension    0.601133    0.233575
  Stress total and by dimension    0.998155    0.896988


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


    WAVPRE:  cpu time      0.0169: real time      0.0172
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45448.62 KBytes
  max/ min on nodes  :       1575.83        981.84

    ORTHCH:  cpu time      0.1627: real time      0.1631
    POTLOK:  cpu time      2.2525: real time      2.2579
    EDDIAG:  cpu time      0.5009: real time      0.5021
     LOOP+:  cpu time    144.8590: real time    145.3278


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.6690: real time      2.6753
    CORREC:  cpu time      0.0004: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      2.6760: real time      2.7122

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.4093461E-01  (-0.1176476E+01)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3271689 magnetization       0.0752265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67993.13989415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93731530
  PAW double counting   =     84596.18193296   -92030.56022800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.27575851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.19629815 eV

  energy without entropy =    -1009.19629815  energy(sigma->0) =    -1009.19629815


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




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


    TRIAL :  cpu time      3.0007: real time      3.0080
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0022: real time      3.0095

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2659112E-01  (-0.2659110E-01)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3271689 magnetization       0.0752265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67993.13989415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93731530
  PAW double counting   =     84596.18193296   -92030.56022800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.30234963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22288927 eV

  energy without entropy =    -1009.22288927  energy(sigma->0) =    -1009.22288927


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




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


    TRIAL :  cpu time      3.2946: real time      3.3033
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2958: real time      3.3047

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.5348841E-02  (-0.5348840E-02)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3271689 magnetization       0.0752265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67993.13989415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93731530
  PAW double counting   =     84596.18193296   -92030.56022800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.30769847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22823811 eV

  energy without entropy =    -1009.22823811  energy(sigma->0) =    -1009.22823811


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




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


    TRIAL :  cpu time      2.9531: real time      2.9610
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9539: real time      2.9623

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1069432E-03  (-0.1069426E-03)
 number of electron     770.9999993 magnetization       1.0000000
 augmentation part      164.3271689 magnetization       0.0752265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67993.13989415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93731530
  PAW double counting   =     84596.18193296   -92030.56022800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.30780542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22834505 eV

  energy without entropy =    -1009.22834505  energy(sigma->0) =    -1009.22834505


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1940: real time      2.1997
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      2.3445: real time      2.3509

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) :-0.1173295E-04  (-0.1173514E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3317283 magnetization       0.0766157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67993.13989415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93731530
  PAW double counting   =     84596.18193296   -92030.56022800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.30781715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22835679 eV

  energy without entropy =    -1009.22835679  energy(sigma->0) =    -1009.22835679


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5271: real time      0.5286
    SETDIJ:  cpu time      1.8248: real time      1.8294
    TRIAL :  cpu time      1.9293: real time      1.9346
    CORREC:  cpu time      3.2036: real time      3.2122
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.6601: real time      7.6805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3507478E-02  (-0.4836442E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3368002 magnetization       0.0767745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67981.64786731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32792579
  PAW double counting   =     84619.66556187   -92054.43257750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.80524136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23186427 eV

  energy without entropy =    -1009.23186427  energy(sigma->0) =    -1009.23186427


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5105: real time      0.5117
    SETDIJ:  cpu time      1.7801: real time      1.7847
    TRIAL :  cpu time      1.8201: real time      1.8251
    CORREC:  cpu time      3.1078: real time      3.1160
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.3774: real time      7.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784060E-03  (-0.1523448E-02)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3360981 magnetization       0.0774001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67982.84764809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37967457
  PAW double counting   =     84620.40064022   -92055.64276090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.18258273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23234267 eV

  energy without entropy =    -1009.23234267  energy(sigma->0) =    -1009.23234267


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.7810: real time      1.7854
    TRIAL :  cpu time      1.7914: real time      1.7963
    CORREC:  cpu time      3.0822: real time      3.0903
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.2625: real time      7.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498259E-02  (-0.6740775E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3409262 magnetization       0.0769036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67986.70301533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61922210
  PAW double counting   =     84613.33289228   -92047.98434271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.15893152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23384093 eV

  energy without entropy =    -1009.23384093  energy(sigma->0) =    -1009.23384093


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      1.8288: real time      1.8335
    TRIAL :  cpu time      1.7980: real time      1.8027
    CORREC:  cpu time      3.1330: real time      3.1414
    CHARGE:  cpu time      0.1747: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      7.3932: real time      7.4132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7225669E-03  (-0.2990776E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3462928 magnetization       0.0762246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67988.69359039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73767893
  PAW double counting   =     84610.00902652   -92044.61134555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.33666725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23456350 eV

  energy without entropy =    -1009.23456350  energy(sigma->0) =    -1009.23456350


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




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


    POTLOK:  cpu time      0.5323: real time      0.5336
    SETDIJ:  cpu time      1.8548: real time      1.8595
    TRIAL :  cpu time      1.9626: real time      1.9680
    CORREC:  cpu time      3.1559: real time      3.1641
    CHARGE:  cpu time      0.1650: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.6716: real time      7.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3176482E-03  (-0.2815425E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3528568 magnetization       0.0755424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67989.24266028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.76826010
  PAW double counting   =     84608.99276351   -92043.71883306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69474567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23488115 eV

  energy without entropy =    -1009.23488115  energy(sigma->0) =    -1009.23488115


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.7682: real time      1.7727
    TRIAL :  cpu time      1.8116: real time      1.8166
    CORREC:  cpu time      3.1367: real time      3.1449
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3261: real time      7.3457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624621E-03  (-0.2300137E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3560161 magnetization       0.0754840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67988.83816616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74322805
  PAW double counting   =     84608.87339445   -92043.74144427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.93248992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23514361 eV

  energy without entropy =    -1009.23514361  energy(sigma->0) =    -1009.23514361


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.8114: real time      1.8161
    TRIAL :  cpu time      1.7906: real time      1.7956
    CORREC:  cpu time      3.1222: real time      3.1305
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3282: real time      7.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655755E-03  (-0.1348344E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3497357 magnetization       0.0759920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67988.63162903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72320464
  PAW double counting   =     84609.64897791   -92044.67725671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.95894024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23530918 eV

  energy without entropy =    -1009.23530918  energy(sigma->0) =    -1009.23530918


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4614
    SETDIJ:  cpu time      1.7953: real time      1.7997
    TRIAL :  cpu time      1.8358: real time      1.8409
    CORREC:  cpu time      3.0847: real time      3.0928
    CHARGE:  cpu time      0.1447: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3218: real time      7.3415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6937630E-04  (-0.1002343E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3404229 magnetization       0.0762040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67988.31914455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70113232
  PAW double counting   =     84610.63778977   -92045.49157125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.42391909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23537856 eV

  energy without entropy =    -1009.23537856  energy(sigma->0) =    -1009.23537856


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4931
    SETDIJ:  cpu time      1.8901: real time      1.8949
    TRIAL :  cpu time      1.8688: real time      1.8740
    CORREC:  cpu time      3.1619: real time      3.1702
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.5774: real time      7.5973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4844538E-04  (-0.8380774E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3326965 magnetization       0.0760151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.98830769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68124633
  PAW double counting   =     84611.44332236   -92046.01523714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.01678512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23542700 eV

  energy without entropy =    -1009.23542700  energy(sigma->0) =    -1009.23542700


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5138: real time      0.5152
    SETDIJ:  cpu time      1.7699: real time      1.7743
    TRIAL :  cpu time      1.8063: real time      1.8113
    CORREC:  cpu time      3.0849: real time      3.0930
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3208: real time      7.3406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5086880E-04  (-0.7134136E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3288435 magnetization       0.0753892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.85249770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67048118
  PAW double counting   =     84612.26701598   -92046.69540973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.28540186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23547787 eV

  energy without entropy =    -1009.23547787  energy(sigma->0) =    -1009.23547787


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.7505: real time      1.7550
    TRIAL :  cpu time      1.7943: real time      1.7990
    CORREC:  cpu time      3.1142: real time      3.1228
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2650: real time      7.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7496067E-04  (-0.6171700E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3253985 magnetization       0.0745953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.61675163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65756869
  PAW double counting   =     84612.57155717   -92047.00350407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.50475725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23555283 eV

  energy without entropy =    -1009.23555283  energy(sigma->0) =    -1009.23555283


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8220: real time      1.8266
    TRIAL :  cpu time      1.8187: real time      1.8236
    CORREC:  cpu time      3.1263: real time      3.1345
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3803: real time      7.4001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9582545E-04  (-0.1117612E-03)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3281842 magnetization       0.0754547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.20107417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63596882
  PAW double counting   =     84612.78920620   -92047.35350794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.76657581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23564866 eV

  energy without entropy =    -1009.23564866  energy(sigma->0) =    -1009.23564866


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4667
    SETDIJ:  cpu time      1.9358: real time      1.9408
    TRIAL :  cpu time      1.9781: real time      1.9835
    CORREC:  cpu time      3.1240: real time      3.1323
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6576: real time      7.6781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202302E-03  (-0.4220491E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3300018 magnetization       0.0758514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.31735542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64235786
  PAW double counting   =     84612.48481956   -92047.09245562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.61346952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23576889 eV

  energy without entropy =    -1009.23576889  energy(sigma->0) =    -1009.23576889


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5434: real time      0.5447
    SETDIJ:  cpu time      1.7590: real time      1.7635
    TRIAL :  cpu time      1.8213: real time      1.8264
    CORREC:  cpu time      3.0828: real time      3.0910
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3530: real time      7.3728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712955E-04  (-0.2950907E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3325248 magnetization       0.0758346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.28625838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64391233
  PAW double counting   =     84611.84626132   -92046.39181737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.70824818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23581602 eV

  energy without entropy =    -1009.23581602  energy(sigma->0) =    -1009.23581602


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4619
    SETDIJ:  cpu time      1.7892: real time      1.7936
    TRIAL :  cpu time      1.7953: real time      1.8002
    CORREC:  cpu time      3.1200: real time      3.1283
    CHARGE:  cpu time      0.1447: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3106: real time      7.3306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3182224E-04  (-0.1678166E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3334204 magnetization       0.0755488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.47323504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65503828
  PAW double counting   =     84611.29038362   -92045.84511085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.52325809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23584784 eV

  energy without entropy =    -1009.23584784  energy(sigma->0) =    -1009.23584784


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7680: real time      1.7725
    TRIAL :  cpu time      1.8576: real time      1.8627
    CORREC:  cpu time      3.1248: real time      3.1331
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3564: real time      7.3758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629198E-04  (-0.4767101E-05)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3330376 magnetization       0.0754371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.61792422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66405446
  PAW double counting   =     84610.90926524   -92045.44888060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.40271326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23586413 eV

  energy without entropy =    -1009.23586413  energy(sigma->0) =    -1009.23586413


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8320: real time      1.8367
    TRIAL :  cpu time      1.9279: real time      1.9332
    CORREC:  cpu time      3.1592: real time      3.1675
    EDDIAG:  cpu time      0.5016: real time      0.5030
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.0353: real time      8.0569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260866E-05  (-0.3844805E-05)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3327385 magnetization       0.0753874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.85674113
  Ewald energy   TEWEN  =     -1476.47324849
  -Hartree energ DENC   =    -67987.65458329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66716772
  PAW double counting   =     84610.76750660   -92045.27666548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.39962720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23586739 eV

  energy without entropy =    -1009.23586739  energy(sigma->0) =    -1009.23586739


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


  average scaling for gradient   0.3544


 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 -86.8759       2 -53.8465       3 -54.3109       4 -54.1509       5 -53.8172
       6 -51.8064       7 -51.7790       8 -51.9217       9 -52.3019      10-105.9555
      11-105.8113      12-105.3609      13-105.7871      14-105.2773      15-105.8945
      16-104.9365      17-105.6606      18-105.4383      19-105.4877      20-105.6144
      21-105.3544      22-105.2774      23-105.6068      24 -84.8021      25 -85.4546
      26 -85.2082      27 -86.0029      28 -85.3554      29 -85.3067      30 -84.8973
      31 -85.2511      32 -86.0127      33 -85.3896      34 -84.8304      35 -85.2843
      36 -84.9690      37 -85.3618      38-125.2225      39-125.4844      40-126.2255
      41-123.5644      42-125.4001      43-126.8470      44-125.1943      45-125.5070
      46-125.2422      47-125.4341      48-125.4596      49-123.7857      50-123.9384
      51-126.7651      52-124.7481      53-125.4916      54-125.1502      55-126.2505
      56-124.9687      57-125.5283      58-125.3381      59-123.8636      60-125.3821
      61-126.6163      62-123.7981      63-126.1932      64-125.0915      65-123.7412
      66-126.2285      67-123.5782      68-125.2969      69-125.3569      70-126.6917
      71-125.3216      72-125.0258      73-125.4359      74-124.9472      75-125.4701
      76-125.3392      77-125.1040      78-125.9201      79-125.8938      80-124.9863
      81-125.5906      82-125.5936      83-125.4345      84-125.2090      85-125.4043
      86-125.1055      87-125.0138      88-124.9520      89-125.2094      90-125.1619
      91-125.4311      92-125.2371      93-126.5418      94-125.1800      95-123.8189
      96-125.8532      97-125.3748      98-125.2471      99-123.9792     100-126.3147
     101-123.7120     102-126.2893     103-123.8157     104-125.2711     105-125.2272
     106-126.5819     107-125.8656     108-125.3559     109-125.3066
 
 
 
 E-fermi :   1.2267     XC(G=0):  -6.4539     alpha+bet : -5.9339

 Fermi energy:         1.2267112949

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2656      1.00000
      2    -140.0964      1.00000
      3    -139.7935      1.00000
      4    -139.7674      1.00000
      5    -138.2375      1.00000
      6    -137.8559      1.00000
      7    -137.7407      1.00000
      8    -137.7142      1.00000
      9    -114.2811      1.00000
     10    -106.7797      1.00000
     11    -106.7190      1.00000
     12    -106.6348      1.00000
     13    -106.6112      1.00000
     14    -106.4861      1.00000
     15    -106.4384      1.00000
     16    -106.4314      1.00000
     17    -106.3133      1.00000
     18    -106.2617      1.00000
     19    -106.1848      1.00000
     20    -106.1776      1.00000
     21    -106.1005      1.00000
     22    -106.0995      1.00000
     23    -105.7594      1.00000
     24     -94.5122      1.00000
     25     -94.4961      1.00000
     26     -94.4404      1.00000
     27     -94.3492      1.00000
     28     -94.3281      1.00000
     29     -94.2686      1.00000
     30     -94.0377      1.00000
     31     -94.0252      1.00000
     32     -94.0105      1.00000
     33     -93.9964      1.00000
     34     -93.9730      1.00000
     35     -93.9452      1.00000
     36     -92.4868      1.00000
     37     -92.4528      1.00000
     38     -92.4213      1.00000
     39     -92.1022      1.00000
     40     -92.0620      1.00000
     41     -92.0501      1.00000
     42     -91.9948      1.00000
     43     -91.9597      1.00000
     44     -91.9358      1.00000
     45     -91.9351      1.00000
     46     -91.9181      1.00000
     47     -91.9059      1.00000
     48     -70.2438      1.00000
     49     -70.2143      1.00000
     50     -70.0870      1.00000
     51     -66.5190      1.00000
     52     -66.5078      1.00000
     53     -66.4994      1.00000
     54     -66.4608      1.00000
     55     -66.4454      1.00000
     56     -66.4373      1.00000
     57     -66.3758      1.00000
     58     -66.3681      1.00000
     59     -66.3511      1.00000
     60     -66.3470      1.00000
     61     -66.3445      1.00000
     62     -66.3235      1.00000
     63     -66.2394      1.00000
     64     -66.2244      1.00000
     65     -66.1944      1.00000
     66     -66.1826      1.00000
     67     -66.1783      1.00000
     68     -66.1726      1.00000
     69     -66.1687      1.00000
     70     -66.1371      1.00000
     71     -66.1238      1.00000
     72     -66.0718      1.00000
     73     -66.0430      1.00000
     74     -66.0130      1.00000
     75     -66.0092      1.00000
     76     -65.9964      1.00000
     77     -65.9629      1.00000
     78     -65.9407      1.00000
     79     -65.9326      1.00000
     80     -65.9220      1.00000
     81     -65.9114      1.00000
     82     -65.8778      1.00000
     83     -65.8749      1.00000
     84     -65.8609      1.00000
     85     -65.8577      1.00000
     86     -65.8360      1.00000
     87     -65.8354      1.00000
     88     -65.7930      1.00000
     89     -65.7916      1.00000
     90     -65.5254      1.00000
     91     -65.4828      1.00000
     92     -65.4550      1.00000
     93     -25.6094      1.00000
     94     -25.2735      1.00000
     95     -24.9263      1.00000
     96     -24.8986      1.00000
     97     -24.8684      1.00000
     98     -24.8111      1.00000
     99     -24.6583      1.00000
    100     -24.6140      1.00000
    101     -24.5703      1.00000
    102     -24.4993      1.00000
    103     -24.2503      1.00000
    104     -24.1842      1.00000
    105     -24.1197      1.00000
    106     -24.0959      1.00000
    107     -23.8509      1.00000
    108     -23.2882      1.00000
    109     -23.2173      1.00000
    110     -23.1148      1.00000
    111     -23.0887      1.00000
    112     -22.8591      1.00000
    113     -22.8230      1.00000
    114     -22.7771      1.00000
    115     -22.6110      1.00000
    116     -22.5934      1.00000
    117     -22.5416      1.00000
    118     -22.5269      1.00000
    119     -22.5112      1.00000
    120     -22.4561      1.00000
    121     -22.3585      1.00000
    122     -22.3048      1.00000
    123     -22.2621      1.00000
    124     -22.1932      1.00000
    125     -22.1792      1.00000
    126     -22.1619      1.00000
    127     -22.1410      1.00000
    128     -22.0828      1.00000
    129     -22.0731      1.00000
    130     -22.0693      1.00000
    131     -22.0434      1.00000
    132     -21.9894      1.00000
    133     -21.9803      1.00000
    134     -21.9742      1.00000
    135     -21.9407      1.00000
    136     -21.9131      1.00000
    137     -21.8875      1.00000
    138     -21.8809      1.00000
    139     -21.8667      1.00000
    140     -21.8519      1.00000
    141     -21.8165      1.00000
    142     -21.7907      1.00000
    143     -21.7674      1.00000
    144     -21.7491      1.00000
    145     -21.7277      1.00000
    146     -21.6988      1.00000
    147     -21.6803      1.00000
    148     -21.6590      1.00000
    149     -21.6448      1.00000
    150     -21.6327      1.00000
    151     -21.5932      1.00000
    152     -21.5568      1.00000
    153     -21.2109      1.00000
    154     -20.7248      1.00000
    155     -20.6419      1.00000
    156     -20.5995      1.00000
    157     -20.4242      1.00000
    158     -20.1079      1.00000
    159     -20.0133      1.00000
    160     -19.9972      1.00000
    161     -19.9582      1.00000
    162     -19.8880      1.00000
    163     -19.8423      1.00000
    164     -19.7332      1.00000
    165     -14.0213      1.00000
    166     -13.2599      1.00000
    167     -13.2105      1.00000
    168     -13.1177      1.00000
    169     -12.9371      1.00000
    170     -12.5308      1.00000
    171     -12.1395      1.00000
    172     -12.1120      1.00000
    173     -12.0786      1.00000
    174     -12.0344      1.00000
    175     -11.7393      1.00000
    176     -11.7132      1.00000
    177     -11.6732      1.00000
    178     -11.4293      1.00000
    179     -11.2918      1.00000
    180     -10.7566      1.00000
    181     -10.7254      1.00000
    182     -10.6896      1.00000
    183     -10.6452      1.00000
    184     -10.3942      1.00000
    185     -10.2542      1.00000
    186     -10.1960      1.00000
    187     -10.1099      1.00000
    188     -10.1033      1.00000
    189     -10.0441      1.00000
    190      -9.9716      1.00000
    191      -9.8827      1.00000
    192      -9.8397      1.00000
    193      -9.7596      1.00000
    194      -9.7167      1.00000
    195      -9.6263      1.00000
    196      -9.5931      1.00000
    197      -9.4757      1.00000
    198      -9.4393      1.00000
    199      -9.3661      1.00000
    200      -9.3152      1.00000
    201      -9.2644      1.00000
    202      -9.2179      1.00000
    203      -9.0935      1.00000
    204      -9.0643      1.00000
    205      -9.0209      1.00000
    206      -8.9717      1.00000
    207      -8.8939      1.00000
    208      -8.8490      1.00000
    209      -8.8225      1.00000
    210      -8.8031      1.00000
    211      -8.7718      1.00000
    212      -8.7705      1.00000
    213      -8.7380      1.00000
    214      -8.6966      1.00000
    215      -8.6404      1.00000
    216      -8.5974      1.00000
    217      -8.5308      1.00000
    218      -8.5097      1.00000
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    220      -8.4010      1.00000
    221      -8.3727      1.00000
    222      -8.2706      1.00000
    223      -8.1911      1.00000
    224      -8.1510      1.00000
    225      -7.9312      1.00000
    226      -7.7897      1.00000
    227      -7.5787      1.00000
    228      -7.5332      1.00000
    229      -7.4345      1.00000
    230      -7.4186      1.00000
    231      -7.3660      1.00000
    232      -7.3112      1.00000
    233      -7.1202      1.00000
    234      -7.1145      1.00000
    235      -7.0549      1.00000
    236      -7.0147      1.00000
    237      -6.9688      1.00000
    238      -6.9000      1.00000
    239      -6.8715      1.00000
    240      -6.7918      1.00000
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    250      -6.4398      1.00000
    251      -6.4213      1.00000
    252      -6.4108      1.00000
    253      -6.3964      1.00000
    254      -6.3733      1.00000
    255      -6.3532      1.00000
    256      -6.3073      1.00000
    257      -6.2973      1.00000
    258      -6.2587      1.00000
    259      -6.2371      1.00000
    260      -6.2091      1.00000
    261      -6.1663      1.00000
    262      -6.1637      1.00000
    263      -6.1537      1.00000
    264      -6.0793      1.00000
    265      -6.0434      1.00000
    266      -6.0197      1.00000
    267      -5.9228      1.00000
    268      -5.8909      1.00000
    269      -5.8246      1.00000
    270      -5.7991      1.00000
    271      -5.7879      1.00000
    272      -5.7671      1.00000
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    274      -5.7102      1.00000
    275      -5.6950      1.00000
    276      -5.6535      1.00000
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    278      -5.6053      1.00000
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    280      -5.5199      1.00000
    281      -5.4876      1.00000
    282      -5.4391      1.00000
    283      -5.4150      1.00000
    284      -5.4021      1.00000
    285      -5.3555      1.00000
    286      -5.3203      1.00000
    287      -5.3109      1.00000
    288      -5.2929      1.00000
    289      -5.2831      1.00000
    290      -5.2476      1.00000
    291      -5.2447      1.00000
    292      -5.2054      1.00000
    293      -5.1861      1.00000
    294      -5.1613      1.00000
    295      -5.1202      1.00000
    296      -5.1159      1.00000
    297      -5.0955      1.00000
    298      -5.0819      1.00000
    299      -5.0652      1.00000
    300      -5.0498      1.00000
    301      -5.0186      1.00000
    302      -5.0068      1.00000
    303      -5.0017      1.00000
    304      -4.9665      1.00000
    305      -4.9628      1.00000
    306      -4.9487      1.00000
    307      -4.9044      1.00000
    308      -4.8830      1.00000
    309      -4.8685      1.00000
    310      -4.8535      1.00000
    311      -4.8016      1.00000
    312      -4.7529      1.00000
    313      -4.6807      1.00000
    314      -4.6420      1.00000
    315      -4.6252      1.00000
    316      -4.5885      1.00000
    317      -4.5813      1.00000
    318      -4.5337      1.00000
    319      -4.4972      1.00000
    320      -4.4614      1.00000
    321      -4.4276      1.00000
    322      -4.3273      1.00000
    323      -4.3202      1.00000
    324      -4.2842      1.00000
    325      -4.2773      1.00000
    326      -4.2738      1.00000
    327      -4.2321      1.00000
    328      -4.2184      1.00000
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    336      -4.0251      1.00000
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    520       9.5216      0.00000
 Fermi energy:         1.2267112949

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2655      1.00000
      2    -140.0964      1.00000
      3    -139.7935      1.00000
      4    -139.7671      1.00000
      5    -138.2376      1.00000
      6    -137.8560      1.00000
      7    -137.7406      1.00000
      8    -137.7143      1.00000
      9    -114.1476      1.00000
     10    -106.7797      1.00000
     11    -106.7190      1.00000
     12    -106.6348      1.00000
     13    -106.6112      1.00000
     14    -106.4861      1.00000
     15    -106.4384      1.00000
     16    -106.4314      1.00000
     17    -106.3134      1.00000
     18    -106.2617      1.00000
     19    -106.1848      1.00000
     20    -106.1776      1.00000
     21    -106.1005      1.00000
     22    -106.0993      1.00000
     23    -105.7593      1.00000
     24     -94.5122      1.00000
     25     -94.4960      1.00000
     26     -94.4405      1.00000
     27     -94.3492      1.00000
     28     -94.3281      1.00000
     29     -94.2686      1.00000
     30     -94.0377      1.00000
     31     -94.0252      1.00000
     32     -94.0106      1.00000
     33     -93.9966      1.00000
     34     -93.9730      1.00000
     35     -93.9453      1.00000
     36     -92.4868      1.00000
     37     -92.4531      1.00000
     38     -92.4214      1.00000
     39     -92.1022      1.00000
     40     -92.0620      1.00000
     41     -92.0500      1.00000
     42     -91.9948      1.00000
     43     -91.9598      1.00000
     44     -91.9358      1.00000
     45     -91.9351      1.00000
     46     -91.9184      1.00000
     47     -91.9060      1.00000
     48     -70.0708      1.00000
     49     -70.0532      1.00000
     50     -69.9893      1.00000
     51     -66.5190      1.00000
     52     -66.5078      1.00000
     53     -66.4994      1.00000
     54     -66.4608      1.00000
     55     -66.4453      1.00000
     56     -66.4372      1.00000
     57     -66.3758      1.00000
     58     -66.3681      1.00000
     59     -66.3511      1.00000
     60     -66.3470      1.00000
     61     -66.3445      1.00000
     62     -66.3235      1.00000
     63     -66.2394      1.00000
     64     -66.2244      1.00000
     65     -66.1944      1.00000
     66     -66.1826      1.00000
     67     -66.1783      1.00000
     68     -66.1726      1.00000
     69     -66.1687      1.00000
     70     -66.1371      1.00000
     71     -66.1238      1.00000
     72     -66.0720      1.00000
     73     -66.0431      1.00000
     74     -66.0131      1.00000
     75     -66.0094      1.00000
     76     -65.9964      1.00000
     77     -65.9629      1.00000
     78     -65.9407      1.00000
     79     -65.9326      1.00000
     80     -65.9220      1.00000
     81     -65.9114      1.00000
     82     -65.8778      1.00000
     83     -65.8749      1.00000
     84     -65.8609      1.00000
     85     -65.8574      1.00000
     86     -65.8360      1.00000
     87     -65.8348      1.00000
     88     -65.7931      1.00000
     89     -65.7916      1.00000
     90     -65.5253      1.00000
     91     -65.4828      1.00000
     92     -65.4549      1.00000
     93     -25.6047      1.00000
     94     -25.2689      1.00000
     95     -24.9242      1.00000
     96     -24.8983      1.00000
     97     -24.8643      1.00000
     98     -24.8068      1.00000
     99     -24.6560      1.00000
    100     -24.6136      1.00000
    101     -24.5666      1.00000
    102     -24.4990      1.00000
    103     -24.2502      1.00000
    104     -24.1841      1.00000
    105     -24.1196      1.00000
    106     -24.0958      1.00000
    107     -23.8455      1.00000
    108     -23.2809      1.00000
    109     -23.2122      1.00000
    110     -23.1113      1.00000
    111     -23.0886      1.00000
    112     -22.8516      1.00000
    113     -22.8130      1.00000
    114     -22.7757      1.00000
    115     -22.6105      1.00000
    116     -22.5828      1.00000
    117     -22.5376      1.00000
    118     -22.5261      1.00000
    119     -22.5043      1.00000
    120     -22.4555      1.00000
    121     -22.3450      1.00000
    122     -22.3033      1.00000
    123     -22.2614      1.00000
    124     -22.1930      1.00000
    125     -22.1753      1.00000
    126     -22.1615      1.00000
    127     -22.1333      1.00000
    128     -22.0798      1.00000
    129     -22.0686      1.00000
    130     -22.0679      1.00000
    131     -22.0400      1.00000
    132     -21.9884      1.00000
    133     -21.9797      1.00000
    134     -21.9681      1.00000
    135     -21.9405      1.00000
    136     -21.9121      1.00000
    137     -21.8859      1.00000
    138     -21.8783      1.00000
    139     -21.8637      1.00000
    140     -21.8481      1.00000
    141     -21.8163      1.00000
    142     -21.7904      1.00000
    143     -21.7672      1.00000
    144     -21.7490      1.00000
    145     -21.7272      1.00000
    146     -21.6986      1.00000
    147     -21.6801      1.00000
    148     -21.6590      1.00000
    149     -21.6445      1.00000
    150     -21.6322      1.00000
    151     -21.5930      1.00000
    152     -21.5565      1.00000
    153     -21.1391      1.00000
    154     -20.7247      1.00000
    155     -20.6256      1.00000
    156     -20.5974      1.00000
    157     -20.3874      1.00000
    158     -20.1021      1.00000
    159     -20.0132      1.00000
    160     -19.9971      1.00000
    161     -19.9368      1.00000
    162     -19.8858      1.00000
    163     -19.8290      1.00000
    164     -19.7322      1.00000
    165     -14.0183      1.00000
    166     -13.2587      1.00000
    167     -13.2091      1.00000
    168     -13.1154      1.00000
    169     -12.9332      1.00000
    170     -12.5285      1.00000
    171     -12.1374      1.00000
    172     -12.1099      1.00000
    173     -12.0783      1.00000
    174     -12.0334      1.00000
    175     -11.7373      1.00000
    176     -11.7128      1.00000
    177     -11.6724      1.00000
    178     -11.4286      1.00000
    179     -11.2914      1.00000
    180     -10.7543      1.00000
    181     -10.7235      1.00000
    182     -10.6872      1.00000
    183     -10.6428      1.00000
    184     -10.3915      1.00000
    185     -10.2515      1.00000
    186     -10.1929      1.00000
    187     -10.1084      1.00000
    188     -10.1009      1.00000
    189     -10.0426      1.00000
    190      -9.9698      1.00000
    191      -9.8809      1.00000
    192      -9.8379      1.00000
    193      -9.7572      1.00000
    194      -9.7144      1.00000
    195      -9.6238      1.00000
    196      -9.5916      1.00000
    197      -9.4741      1.00000
    198      -9.4379      1.00000
    199      -9.3631      1.00000
    200      -9.3131      1.00000
    201      -9.2613      1.00000
    202      -9.2161      1.00000
    203      -9.0904      1.00000
    204      -9.0631      1.00000
    205      -9.0198      1.00000
    206      -8.9698      1.00000
    207      -8.8929      1.00000
    208      -8.8473      1.00000
    209      -8.8221      1.00000
    210      -8.8023      1.00000
    211      -8.7709      1.00000
    212      -8.7688      1.00000
    213      -8.7365      1.00000
    214      -8.6951      1.00000
    215      -8.6390      1.00000
    216      -8.5962      1.00000
    217      -8.5301      1.00000
    218      -8.5073      1.00000
    219      -8.4511      1.00000
    220      -8.4004      1.00000
    221      -8.3723      1.00000
    222      -8.2686      1.00000
    223      -8.1910      1.00000
    224      -8.1495      1.00000
    225      -7.9179      1.00000
    226      -7.7684      1.00000
    227      -7.5782      1.00000
    228      -7.5215      1.00000
    229      -7.4307      1.00000
    230      -7.4110      1.00000
    231      -7.3575      1.00000
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    235      -7.0415      1.00000
    236      -7.0103      1.00000
    237      -6.9650      1.00000
    238      -6.8888      1.00000
    239      -6.8577      1.00000
    240      -6.7801      1.00000
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    242      -6.7092      1.00000
    243      -6.6471      1.00000
    244      -6.5944      1.00000
    245      -6.5485      1.00000
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    248      -6.5016      1.00000
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    250      -6.4375      1.00000
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    252      -6.4053      1.00000
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    255      -6.3504      1.00000
    256      -6.3062      1.00000
    257      -6.2909      1.00000
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    259      -6.2307      1.00000
    260      -6.2058      1.00000
    261      -6.1635      1.00000
    262      -6.1600      1.00000
    263      -6.1477      1.00000
    264      -6.0686      1.00000
    265      -6.0420      1.00000
    266      -6.0177      1.00000
    267      -5.9147      1.00000
    268      -5.8732      1.00000
    269      -5.8200      1.00000
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    271      -5.7816      1.00000
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    300      -5.0476      1.00000
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    398       5.4508      0.00000
    399       5.5045      0.00000
    400       5.5477      0.00000
    401       5.5734      0.00000
    402       5.6072      0.00000
    403       5.6634      0.00000
    404       5.6749      0.00000
    405       5.7526      0.00000
    406       5.7682      0.00000
    407       5.8889      0.00000
    408       5.9832      0.00000
    409       6.0435      0.00000
    410       6.1207      0.00000
    411       6.2402      0.00000
    412       6.2950      0.00000
    413       6.3567      0.00000
    414       6.3792      0.00000
    415       6.4147      0.00000
    416       6.4661      0.00000
    417       6.5595      0.00000
    418       6.5668      0.00000
    419       6.6289      0.00000
    420       6.6405      0.00000
    421       6.6666      0.00000
    422       6.6760      0.00000
    423       6.7386      0.00000
    424       6.7624      0.00000
    425       6.8179      0.00000
    426       6.8441      0.00000
    427       6.8755      0.00000
    428       6.9144      0.00000
    429       6.9259      0.00000
    430       6.9392      0.00000
    431       6.9495      0.00000
    432       6.9978      0.00000
    433       7.0186      0.00000
    434       7.0340      0.00000
    435       7.0589      0.00000
    436       7.0955      0.00000
    437       7.1307      0.00000
    438       7.1331      0.00000
    439       7.1733      0.00000
    440       7.2001      0.00000
    441       7.2067      0.00000
    442       7.2394      0.00000
    443       7.2767      0.00000
    444       7.3028      0.00000
    445       7.3518      0.00000
    446       7.3763      0.00000
    447       7.4081      0.00000
    448       7.4239      0.00000
    449       7.5147      0.00000
    450       7.5332      0.00000
    451       7.5512      0.00000
    452       7.5745      0.00000
    453       7.5860      0.00000
    454       7.6054      0.00000
    455       7.6569      0.00000
    456       7.6768      0.00000
    457       7.6934      0.00000
    458       7.7254      0.00000
    459       7.7328      0.00000
    460       7.7520      0.00000
    461       7.7619      0.00000
    462       7.7917      0.00000
    463       7.8104      0.00000
    464       7.8267      0.00000
    465       7.8403      0.00000
    466       7.8750      0.00000
    467       7.9013      0.00000
    468       7.9327      0.00000
    469       7.9640      0.00000
    470       7.9781      0.00000
    471       8.0063      0.00000
    472       8.0205      0.00000
    473       8.0633      0.00000
    474       8.1033      0.00000
    475       8.1310      0.00000
    476       8.1637      0.00000
    477       8.1935      0.00000
    478       8.2128      0.00000
    479       8.2357      0.00000
    480       8.2447      0.00000
    481       8.2792      0.00000
    482       8.2861      0.00000
    483       8.3525      0.00000
    484       8.3802      0.00000
    485       8.4343      0.00000
    486       8.4477      0.00000
    487       8.4697      0.00000
    488       8.4964      0.00000
    489       8.5592      0.00000
    490       8.6076      0.00000
    491       8.6408      0.00000
    492       8.6458      0.00000
    493       8.6801      0.00000
    494       8.6954      0.00000
    495       8.7517      0.00000
    496       8.7630      0.00000
    497       8.7713      0.00000
    498       8.7989      0.00000
    499       8.8639      0.00000
    500       8.8708      0.00000
    501       8.9391      0.00000
    502       8.9444      0.00000
    503       8.9798      0.00000
    504       8.9939      0.00000
    505       9.0161      0.00000
    506       9.0635      0.00000
    507       9.1125      0.00000
    508       9.1182      0.00000
    509       9.1621      0.00000
    510       9.1775      0.00000
    511       9.2132      0.00000
    512       9.2526      0.00000
    513       9.2656      0.00000
    514       9.2946      0.00000
    515       9.3342      0.00000
    516       9.3403      0.00000
    517       9.4162      0.00000
    518       9.4347      0.00000
    519       9.4617      0.00000
    520       9.5258      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.916  16.121 -16.342  -0.003   0.013   0.003  -0.004   0.011
 16.121   3.725  -6.565   0.005   0.005   0.005   0.006   0.006
-16.342  -6.565  15.464  -0.006  -0.006  -0.006   0.001  -0.001
 -0.003   0.005  -0.006 -73.514   0.018   0.040 -64.089   0.016
  0.013   0.005  -0.006   0.018 -73.410  -0.013   0.016 -64.002
  0.003   0.005  -0.006   0.040  -0.013 -73.443   0.035  -0.009
 -0.004   0.006   0.001 -64.089   0.016   0.035 -55.926   0.014
  0.011   0.006  -0.001   0.016 -64.002  -0.009   0.014 -55.853
  0.003   0.006  -0.003   0.035  -0.009 -64.029   0.031  -0.007
 -0.025  -0.011   0.040   8.409   0.002   0.013   4.867  -0.003
 -0.023  -0.016   0.042   0.002   8.468  -0.015  -0.003   4.916
 -0.021  -0.013   0.029   0.013  -0.015   8.447   0.006  -0.020
  0.046  -0.003   0.026  -0.002  -0.002  -0.008   0.000   0.000
  0.022   0.001   0.022   0.002  -0.012  -0.002   0.003  -0.008
  0.043  -0.009   0.018   0.003   0.004  -0.000   0.003   0.005
 -0.009   0.008   0.026  -0.002  -0.005   0.003   0.000  -0.001
  0.039  -0.007   0.021   0.009   0.000  -0.002   0.008   0.001
 -0.023   0.008  -0.051   0.008   0.010   0.019   0.008   0.007
 -0.001   0.006  -0.047   0.006   0.018   0.010   0.007   0.017
 -0.040   0.008  -0.004  -0.002   0.002   0.001  -0.004   0.004
  0.036   0.004  -0.070   0.010   0.017   0.015   0.007   0.015
 -0.029   0.008  -0.023  -0.003   0.004   0.006  -0.006   0.003
  0.006  -0.021   0.014  -0.017  -0.015  -0.031  -0.017  -0.015
 -0.012  -0.021   0.012  -0.017  -0.026  -0.015  -0.018  -0.025
  0.035  -0.003   0.005   0.005  -0.015   0.001   0.005  -0.015
 -0.050  -0.030   0.009  -0.015  -0.029  -0.033  -0.015  -0.029
  0.023  -0.009   0.007   0.003  -0.008  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.000  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.002
 -0.003  -0.000   0.011  -0.004   0.004  -0.003  -0.003   0.004
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.001  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.004  -0.006  -0.000
 -0.007  -0.008  -0.001  -0.008   0.019  -0.011  -0.008   0.016
 -0.005  -0.010  -0.003   0.006   0.010   0.015   0.001   0.006
 -0.000  -0.003  -0.001  -0.014  -0.003   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.002   0.010  -0.027
 -0.003  -0.005  -0.001   0.024   0.009   0.006   0.021   0.004
 -0.005  -0.005   0.000   0.032  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.883  16.082 -16.339   0.006   0.033   0.021   0.006   0.030
 16.082   3.747  -6.501   0.000  -0.005  -0.004  -0.000  -0.005
-16.339  -6.501  15.850   0.022   0.035   0.034   0.013   0.022
  0.006   0.000   0.022 -73.378   0.003   0.015 -63.982   0.009
  0.033  -0.005   0.035   0.003 -73.333  -0.007   0.009 -63.937
  0.021  -0.004   0.034   0.015  -0.007 -73.358   0.019   0.003
  0.006  -0.000   0.013 -63.982   0.009   0.019 -55.839   0.012
  0.030  -0.005   0.022   0.009 -63.937   0.003   0.012 -55.795
  0.020  -0.005   0.019   0.019   0.003 -63.958   0.021   0.009
  0.007  -0.001  -0.026   8.500  -0.060  -0.055   4.958  -0.066
  0.028   0.000  -0.030  -0.060   8.450  -0.089  -0.066   4.901
  0.028   0.003  -0.046  -0.055  -0.089   8.445  -0.063  -0.098
  0.020   0.030  -0.039   0.005   0.011   0.003   0.002   0.010
  0.008   0.031  -0.039   0.010  -0.001   0.011   0.007  -0.002
  0.022   0.008  -0.015   0.008   0.010   0.003   0.007   0.006
  0.000   0.046  -0.053   0.011   0.013   0.020   0.010   0.009
  0.012   0.015  -0.021   0.017   0.005   0.002   0.017   0.005
  0.031  -0.015  -0.068  -0.008  -0.008  -0.001  -0.008  -0.006
  0.042  -0.016  -0.070  -0.011  -0.002  -0.008  -0.010  -0.001
 -0.006  -0.003  -0.010  -0.006  -0.012  -0.000  -0.004  -0.012
  0.071  -0.024  -0.110  -0.008  -0.015  -0.017  -0.006  -0.013
  0.014  -0.007  -0.030  -0.010  -0.003  -0.006  -0.007  -0.002
 -0.081  -0.041   0.021   0.031   0.008   0.018   0.030   0.008
 -0.089  -0.041   0.021   0.032   0.023   0.008   0.030   0.022
 -0.013  -0.011   0.008  -0.003   0.034  -0.012  -0.003   0.032
 -0.135  -0.060   0.032   0.008   0.040   0.036   0.008   0.038
 -0.039  -0.020   0.009  -0.011   0.002   0.030  -0.012   0.002
  0.003   0.002   0.000   0.015   0.011   0.028   0.012   0.008
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.010   0.018
 -0.002  -0.001   0.000  -0.013   0.001  -0.019  -0.009   0.002
  0.001   0.001   0.006   0.005   0.033   0.014   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.008  -0.011  -0.001
 -0.008   0.000  -0.003  -0.032  -0.033  -0.054  -0.034  -0.031
 -0.007   0.005  -0.004  -0.042  -0.077  -0.068  -0.049  -0.078
 -0.001   0.004  -0.001  -0.031  -0.045  -0.021  -0.032  -0.050
  0.003  -0.001   0.003   0.018   0.002   0.027   0.022   0.000
 -0.003   0.004  -0.002  -0.021  -0.049  -0.043  -0.018  -0.059
 -0.005   0.000  -0.002  -0.012  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.233  -0.001   0.114   0.084   0.037  -0.123  -0.090  -0.039   0.004   0.004   0.003  -0.158  -0.156  -0.039  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.114  -0.002   2.295   0.274   0.300  -0.329  -0.292  -0.321   0.011   0.008   0.008   0.018   0.028  -0.015   0.045
  0.001   0.084  -0.002   0.274   2.440   0.378  -0.292  -0.483  -0.403   0.008   0.015   0.010   0.030   0.034   0.017   0.041
  0.001   0.037  -0.002   0.300   0.378   2.518  -0.321  -0.403  -0.568   0.008   0.010   0.017   0.078   0.044   0.005   0.086
 -0.000  -0.123   0.001  -0.329  -0.292  -0.321   0.371   0.312   0.343  -0.010  -0.008  -0.009  -0.020  -0.030   0.016  -0.049
 -0.001  -0.090   0.002  -0.292  -0.483  -0.403   0.312   0.534   0.430  -0.008  -0.014  -0.011  -0.033  -0.037  -0.018  -0.044
 -0.001  -0.039   0.002  -0.321  -0.403  -0.568   0.343   0.430   0.626  -0.009  -0.011  -0.016  -0.085  -0.048  -0.005  -0.093
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.017  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.001  -0.158   0.000   0.018   0.030   0.078  -0.020  -0.033  -0.085   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.040
 -0.001  -0.156   0.000   0.028   0.034   0.044  -0.030  -0.037  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.039
 -0.000  -0.039  -0.000  -0.015   0.017   0.005   0.016  -0.018  -0.005  -0.000  -0.000   0.001  -0.016  -0.011   1.999  -0.014
 -0.001  -0.224   0.000   0.045   0.041   0.086  -0.049  -0.044  -0.093   0.002   0.001   0.002  -0.040  -0.039  -0.014   1.949
 -0.000  -0.073   0.000   0.027   0.024   0.002  -0.030  -0.026  -0.002   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.028   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
  0.000  -0.007   0.000  -0.001  -0.010  -0.000   0.001   0.012   0.000  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.040   0.025   0.042   0.044  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.020  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.002   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000   0.000  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.015   0.008   0.008   0.012  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.002
 -0.000   0.002   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.018  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.015   0.004   0.009   0.011  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.001  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.647  -0.001   0.284   0.320   0.332  -0.310  -0.349  -0.362   0.009   0.010   0.010   0.135   0.132   0.063   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.284  -0.001   0.122   0.117   0.123  -0.129  -0.132  -0.138   0.004   0.003   0.004   0.079   0.078  -0.007   0.046
  0.001   0.320  -0.001   0.117   0.147   0.139  -0.132  -0.163  -0.157   0.003   0.004   0.004   0.043   0.075   0.068   0.101
  0.001   0.332  -0.001   0.123   0.139   0.161  -0.138  -0.157  -0.177   0.004   0.004   0.005   0.081   0.042  -0.003   0.103
 -0.000  -0.310   0.001  -0.129  -0.132  -0.138   0.137   0.147   0.154  -0.004  -0.004  -0.005  -0.086  -0.085   0.007  -0.050
 -0.001  -0.349   0.001  -0.132  -0.163  -0.157   0.147   0.181   0.176  -0.004  -0.005  -0.005  -0.047  -0.081  -0.074  -0.110
 -0.001  -0.362   0.001  -0.138  -0.157  -0.177   0.154   0.176   0.195  -0.005  -0.005  -0.006  -0.088  -0.046   0.003  -0.112
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.005  -0.005  -0.006   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.135  -0.001   0.079   0.043   0.081  -0.086  -0.047  -0.088   0.003   0.002   0.003   0.021   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.075   0.042  -0.085  -0.081  -0.046   0.003   0.003   0.002   0.024   0.020   0.011   0.033
  0.000   0.063  -0.001  -0.007   0.068  -0.003   0.007  -0.074   0.003  -0.000   0.003  -0.000   0.013   0.011  -0.001   0.015
  0.001   0.180  -0.001   0.046   0.101   0.103  -0.050  -0.110  -0.112   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.028   0.070   0.018  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.019
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.006   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0073
    FORNL :  cpu time      0.2887: real time      0.2893
    STRESS:  cpu time      2.6662: real time      2.6732
    FORCOR:  cpu time      0.4213: real time      0.4223
    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   965.85674   965.85674   965.85674
  Ewald     160.28466  1964.20286 -3601.30012  1611.65973  -751.61802  1649.82908
  Hartree 23275.19272 24885.17345 19827.35958  1456.38357  -726.78297  1517.61823
  E(xc)   -4581.14447 -4581.27023 -4580.34620     0.38055    -0.14171     0.25750
  Local  -38795.03592-42212.49112-31588.49056 -3067.27534  1485.16551 -3161.31542
  n-local   426.97244   432.33885   417.96598    -3.83619     8.34641     0.75779
  augment  3760.73816  3761.04646  3762.94426     0.43881    -1.36845    -0.99517
  Kinetic 14787.15950 14786.76567 14795.82377     1.94380   -14.10635    -6.42236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02383     1.62267    -0.18656    -0.30508    -0.50557    -0.27036
  in kB       0.01611     1.09699    -0.12612    -0.20624    -0.34179    -0.18277
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2369.96
      direct lattice vectors                 reciprocal lattice vectors
    13.723193928  0.057298981  0.016403963     0.072694571  0.041949864 -0.000327847
    -6.816728375 11.813017798  0.046795697    -0.000352091  0.084450924 -0.000435423
     0.022327553  0.075289504 14.584458194    -0.000080634 -0.000318153  0.068567906

  length of vectors
    13.723323352 13.638818316 14.584669617     0.083930919  0.084452781  0.068568691


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.384E+03 0.115E+03 0.134E+03   -.388E+03 -.120E+03 -.138E+03   0.335E+01 0.470E+01 0.407E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.341E+01 -.611E+01 -.183E+01
   -.335E+03 0.382E+03 -.230E+03   0.339E+03 -.376E+03 0.232E+03   -.439E+01 -.622E+01 -.191E+01
   0.260E+03 -.128E+03 0.969E+02   -.266E+03 0.121E+03 -.992E+02   0.527E+01 0.725E+01 0.240E+01
   0.302E+03 -.285E+03 0.300E+03   -.306E+03 0.279E+03 -.302E+03   0.447E+01 0.632E+01 0.209E+01
   0.240E+03 -.179E+03 0.183E+03   -.241E+03 0.171E+03 -.180E+03   0.119E+01 0.782E+01 -.293E+01
   0.426E+03 -.109E+03 0.305E+03   -.430E+03 0.103E+03 -.304E+03   0.335E+01 0.606E+01 -.955E+00
   -.287E+03 0.916E+02 -.261E+03   0.290E+03 -.861E+02 0.258E+03   -.271E+01 -.549E+01 0.246E+01
   -.575E+03 0.153E+03 -.399E+03   0.581E+03 -.148E+03 0.397E+03   -.598E+01 -.513E+01 0.295E+01
   -.179E+03 -.135E+03 0.114E+03   0.179E+03 0.133E+03 -.113E+03   0.702E+00 0.154E+01 -.727E+00
   0.263E+03 -.484E+02 0.148E+03   -.263E+03 0.477E+02 -.147E+03   -.367E+00 0.690E+00 -.697E+00
   -.501E+02 0.187E+03 0.149E+03   0.463E+02 -.190E+03 -.152E+03   0.377E+01 0.307E+01 0.356E+01
   -.285E+03 0.534E+01 -.106E+03   0.285E+03 -.464E+01 0.105E+03   0.111E+00 -.678E+00 0.131E+01
   0.855E+02 -.165E+03 -.903E+02   -.818E+02 0.170E+03 0.943E+02   -.371E+01 -.510E+01 -.405E+01
   0.165E+03 0.162E+03 -.665E+02   -.165E+03 -.161E+03 0.660E+02   -.465E+00 -.135E+01 0.523E+00
   -.117E+03 0.288E+03 0.148E+03   0.111E+03 -.283E+03 -.149E+03   0.557E+01 -.457E+01 0.155E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.393E+01 0.320E+01 -.820E+01
   -.422E+03 -.147E+03 0.411E+03   0.426E+03 0.146E+03 -.405E+03   -.356E+01 0.156E+01 -.608E+01
   0.776E+02 0.430E+03 0.296E+03   -.806E+02 -.423E+03 -.299E+03   0.305E+01 -.766E+01 0.319E+01
   -.168E+02 -.317E+03 -.251E+03   0.184E+02 0.309E+03 0.252E+03   -.161E+01 0.823E+01 -.113E+01
   0.220E+03 0.147E+03 -.288E+03   -.223E+03 -.146E+03 0.280E+03   0.285E+01 -.787E+00 0.749E+01
   -.524E+02 -.526E+03 -.303E+03   0.571E+02 0.527E+03 0.305E+03   -.476E+01 -.123E+01 -.192E+01
   0.391E+03 0.177E+03 -.294E+03   -.394E+03 -.174E+03 0.286E+03   0.327E+01 -.293E+01 0.830E+01
   -.361E+02 -.996E+02 -.567E+02   0.365E+02 0.100E+03 0.571E+02   -.303E+00 -.488E+00 -.371E+00
   -.158E+02 -.123E+03 -.127E+03   0.160E+02 0.121E+03 0.132E+03   -.225E+00 0.151E+01 -.485E+01
   0.135E+03 0.368E+02 -.110E+03   -.139E+03 -.373E+02 0.107E+03   0.341E+01 0.332E+00 0.246E+01
   0.185E+03 0.859E+02 -.950E+02   -.188E+03 -.840E+02 0.915E+02   0.242E+01 -.224E+01 0.358E+01
   0.114E+03 -.189E+02 -.396E+02   -.112E+03 0.207E+02 0.370E+02   -.171E+01 -.193E+01 0.269E+01
   0.399E+02 -.211E+03 -.131E+03   -.394E+02 0.211E+03 0.135E+03   -.371E+00 0.577E+00 -.439E+01
   -.844E+02 0.761E+02 -.571E+02   0.843E+02 -.757E+02 0.573E+02   0.162E+00 -.429E+00 -.124E+00
   0.259E+02 0.135E+03 0.872E+02   -.266E+02 -.135E+03 -.914E+02   0.597E+00 -.656E+00 0.438E+01
   -.137E+03 -.264E+01 0.491E+02   0.140E+03 0.103E+01 -.454E+02   -.275E+01 0.165E+01 -.368E+01
   -.439E+01 0.195E+03 0.162E+03   0.396E+01 -.194E+03 -.167E+03   0.427E+00 -.907E+00 0.474E+01
   0.178E+02 0.973E+02 0.835E+02   -.180E+02 -.978E+02 -.836E+02   0.745E-01 0.523E+00 0.138E+00
   -.178E+03 -.104E+03 0.167E+03   0.182E+03 0.105E+03 -.165E+03   -.341E+01 -.103E+01 -.212E+01
   0.910E+02 -.643E+02 0.812E+02   -.905E+02 0.640E+02 -.810E+02   -.577E+00 0.364E+00 -.251E+00
   -.105E+03 0.456E+01 0.608E+02   0.104E+03 -.663E+01 -.579E+02   0.174E+01 0.213E+01 -.293E+01
   -.178E+03 0.245E+02 -.204E+03   0.180E+03 -.482E+02 0.220E+03   -.142E+01 0.238E+02 -.164E+02
   -.137E+03 0.760E+01 -.297E+03   0.138E+03 -.362E+02 0.312E+03   -.957E+00 0.286E+02 -.157E+02
   0.172E+03 -.137E+03 -.333E+03   -.164E+03 0.150E+03 0.358E+03   -.791E+01 -.123E+02 -.255E+02
   -.290E+03 -.406E+02 0.207E+03   0.313E+03 0.435E+02 -.213E+03   -.233E+02 -.294E+01 0.581E+01
   0.163E+03 -.133E+02 0.238E+03   -.167E+03 0.408E+02 -.251E+03   0.384E+01 -.276E+02 0.134E+02
   0.175E+03 -.603E+01 -.349E+03   -.165E+03 0.155E+02 0.373E+03   -.103E+02 -.952E+01 -.235E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.914E+00
   0.507E+02 -.220E+03 -.251E+03   -.302E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.206E+02 0.230E+03   -.163E+03 0.450E+02 -.246E+03   0.238E+01 -.244E+02 0.162E+02
   0.528E+02 0.684E+02 0.397E+03   -.505E+02 -.421E+02 -.414E+03   -.227E+01 -.263E+02 0.177E+02
   -.245E+02 -.603E+02 -.344E+03   0.271E+02 0.335E+02 0.360E+03   -.269E+01 0.268E+02 -.161E+02
   -.983E+02 0.728E+02 0.324E+03   0.115E+03 -.722E+02 -.332E+03   -.166E+02 -.558E+00 0.797E+01
   0.211E+03 -.130E+02 -.172E+03   -.230E+03 0.105E+02 0.173E+03   0.196E+02 0.260E+01 -.604E+00
   -.155E+03 0.169E+03 0.242E+03   0.145E+03 -.183E+03 -.263E+03   0.104E+02 0.143E+02 0.212E+02
   0.109E+02 -.133E+03 -.408E+03   -.266E+02 0.135E+03 0.415E+03   0.158E+02 -.144E+01 -.729E+01
   -.501E+02 0.197E+03 0.267E+03   0.292E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.717E+02 0.131E+03 -.122E+03   -.955E+02 -.119E+03 0.126E+03   0.239E+02 -.122E+02 -.407E+01
   -.162E+03 0.496E+02 0.420E+03   0.154E+03 -.604E+02 -.445E+03   0.818E+01 0.108E+02 0.256E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.119E+03   0.622E+01 -.322E+02 -.641E+01
   -.168E+03 -.308E+03 0.368E+02   0.161E+03 0.341E+03 -.310E+02   0.773E+01 -.330E+02 -.571E+01
   0.391E+03 -.643E+02 -.236E+02   -.419E+03 0.505E+02 0.376E+02   0.276E+02 0.139E+02 -.142E+02
   -.203E+03 0.220E+03 -.226E+03   0.210E+03 -.224E+03 0.241E+03   -.757E+01 0.441E+01 -.152E+02
   -.986E+02 -.363E+03 0.104E+03   0.851E+02 0.395E+03 -.104E+03   0.134E+02 -.320E+02 0.125E+00
   0.426E+03 -.167E+03 -.862E+01   -.455E+03 0.166E+03 0.218E+02   0.292E+02 0.120E+01 -.133E+02
   -.186E+03 0.224E+03 -.157E+03   0.195E+03 -.234E+03 0.168E+03   -.879E+01 0.946E+01 -.113E+02
   0.420E+03 -.231E+03 0.648E+02   -.452E+03 0.228E+03 -.533E+02   0.314E+02 0.222E+01 -.116E+02
   -.683E+02 0.342E+03 0.505E+02   0.921E+02 -.352E+03 -.351E+02   -.239E+02 0.980E+01 -.155E+02
   0.159E+03 -.289E+03 0.104E+03   -.168E+03 0.297E+03 -.115E+03   0.927E+01 -.770E+01 0.103E+02
   -.387E+03 0.196E+03 -.521E+02   0.418E+03 -.193E+03 0.419E+02   -.306E+02 -.285E+01 0.102E+02
   0.276E+03 -.295E+03 0.158E+03   -.289E+03 0.310E+03 -.168E+03   0.129E+02 -.146E+02 0.955E+01
   0.557E+02 -.271E+03 -.339E+02   -.761E+02 0.276E+03 0.186E+02   0.205E+02 -.447E+01 0.153E+02
   -.429E+03 0.397E+02 0.741E+02   0.458E+03 -.269E+02 -.902E+02   -.285E+02 -.128E+02 0.161E+02
   -.415E+03 0.247E+03 -.275E+02   0.444E+03 -.246E+03 0.117E+02   -.286E+02 -.432E+00 0.156E+02
   0.174E+03 0.322E+03 -.130E+03   -.161E+03 -.353E+03 0.129E+03   -.129E+02 0.312E+02 0.150E+01
   0.180E+03 0.291E+03 -.964E+02   -.173E+03 -.322E+03 0.908E+02   -.733E+01 0.313E+02 0.566E+01
   0.163E+03 0.366E+03 -.201E+02   -.156E+03 -.401E+03 0.150E+02   -.651E+01 0.346E+02 0.502E+01
   0.581E+02 -.111E+03 -.310E+03   -.362E+02 0.115E+03 0.334E+03   -.220E+02 -.364E+01 -.241E+02
   0.451E+02 -.228E+03 -.353E+03   -.215E+02 0.240E+03 0.374E+03   -.236E+02 -.119E+02 -.204E+02
   0.851E+02 0.105E+03 -.324E+03   -.964E+02 -.842E+02 0.341E+03   0.113E+02 -.211E+02 -.174E+02
   -.515E+02 0.269E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.234E+02 0.146E+02 0.234E+02
   -.101E+03 -.993E+02 0.242E+03   0.115E+03 0.767E+02 -.255E+03   -.134E+02 0.226E+02 0.128E+02
   0.193E+03 0.151E+03 -.340E+03   -.206E+03 -.129E+03 0.356E+03   0.129E+02 -.226E+02 -.169E+02
   -.619E+02 0.134E+03 0.334E+03   0.405E+02 -.140E+03 -.359E+03   0.216E+02 0.621E+01 0.247E+02
   0.124E+03 0.121E+03 -.190E+03   -.143E+03 -.105E+03 0.200E+03   0.192E+02 -.158E+02 -.104E+02
   -.127E+03 -.122E+03 0.219E+03   0.146E+03 0.107E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.177E+03 -.163E+03 0.419E+03   0.188E+03 0.141E+03 -.434E+03   -.113E+02 0.217E+02 0.157E+02
   0.660E+02 -.365E+03 -.402E+03   -.430E+02 0.380E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.350E+02 0.298E+03 0.396E+03   0.110E+02 -.309E+03 -.416E+03   0.239E+02 0.106E+02 0.201E+02
   0.245E+03 -.975E+02 0.381E+03   -.258E+03 0.962E+02 -.403E+03   0.130E+02 0.120E+01 0.221E+02
   -.195E+03 0.757E+02 -.388E+03   0.206E+03 -.737E+02 0.408E+03   -.104E+02 -.211E+01 -.200E+02
   0.252E+03 -.103E+03 0.443E+03   -.261E+03 0.100E+03 -.463E+03   0.953E+01 0.256E+01 0.202E+02
   0.179E+03 -.170E+02 0.300E+03   -.175E+03 0.372E+02 -.323E+03   -.391E+01 -.202E+02 0.227E+02
   -.169E+03 0.637E+01 -.280E+03   0.163E+03 -.254E+02 0.302E+03   0.602E+01 0.191E+02 -.218E+02
   -.332E+03 0.169E+03 -.502E+03   0.343E+03 -.168E+03 0.526E+03   -.116E+02 -.671E+00 -.236E+02
   0.111E+03 -.232E+03 -.669E+02   -.114E+03 0.244E+03 0.465E+02   0.326E+01 -.119E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.222E+03   0.584E+01 -.156E+02 0.731E+01
   0.126E+03 0.290E+03 -.839E+02   -.126E+03 -.308E+03 0.584E+02   0.542E+00 0.176E+02 0.256E+02
   -.485E+03 0.518E+02 0.534E+02   0.508E+03 -.580E+02 -.607E+02   -.230E+02 0.629E+01 0.725E+01
   0.230E+03 0.390E+03 -.601E+01   -.236E+03 -.413E+03 -.185E+02   0.595E+01 0.230E+02 0.247E+02
   0.106E+03 0.275E+03 -.628E+00   -.105E+03 -.298E+03 -.222E+02   -.381E+00 0.235E+02 0.230E+02
   -.353E+03 0.677E+02 -.681E+02   0.376E+03 -.748E+02 0.493E+02   -.231E+02 0.710E+01 0.188E+02
   -.605E+03 0.705E+02 0.107E+03   0.626E+03 -.752E+02 -.115E+03   -.210E+02 0.468E+01 0.819E+01
   0.165E+03 -.387E+03 -.170E+03   -.166E+03 0.401E+03 0.161E+03   0.209E+00 -.145E+02 0.881E+01
   0.433E+03 -.605E+02 -.125E+03   -.452E+03 0.650E+02 0.132E+03   0.190E+02 -.445E+01 -.730E+01
   -.851E+02 0.303E+03 0.168E+03   0.852E+02 -.319E+03 -.160E+03   -.518E-01 0.162E+02 -.805E+01
   0.533E+03 -.351E+02 -.760E+02   -.552E+03 0.393E+02 0.833E+02   0.199E+02 -.415E+01 -.734E+01
   0.366E+03 -.576E+02 0.106E+03   -.391E+03 0.650E+02 -.879E+02   0.251E+02 -.748E+01 -.184E+02
   -.123E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.823E+02   -.285E+01 0.118E+02 -.208E+02
   -.186E+03 0.409E+03 0.217E+03   0.193E+03 -.426E+03 -.209E+03   -.727E+01 0.166E+02 -.736E+01
   -.177E+03 -.328E+03 -.205E+02   0.182E+03 0.354E+03 0.440E+02   -.472E+01 -.258E+02 -.237E+02
   -.971E+02 -.267E+03 0.407E+02   0.976E+02 0.288E+03 -.171E+02   -.410E+00 -.219E+02 -.237E+02
   -.197E+03 -.430E+03 0.887E+02   0.198E+03 0.450E+03 -.648E+02   -.100E+01 -.198E+02 -.240E+02
 -----------------------------------------------------------------------------------------------
   0.520E+01 -.241E+01 -.293E+01   0.455E-12 -.108E-11 0.909E-12   -.540E+01 0.297E+01 0.300E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26067      4.08932      5.20855         0.049261     -0.017051      0.076296
      1.54104      5.23961     11.29878         0.059505      0.100050     -0.008406
      8.42616      1.28431      6.39787        -0.146418     -0.220578     -0.193924
     -1.51559     10.67440      8.21897         0.014902      0.036558      0.061963
      5.40019      6.69356      3.30014         0.024803     -0.024357      0.018417
     -2.98906      8.00224      8.13126         0.082770      0.071403      0.007374
      3.74922      4.08712      3.31256        -0.055800     -0.021012     -0.067812
      3.16319      7.86833     11.23927         0.067861      0.036521      0.084761
      9.89898      3.93438      6.47992         0.221111      0.102033      0.093709
     -3.66636     11.86103     13.09862         0.027211     -0.019504      0.009552
     -1.52103      2.75322     13.00910        -0.008986     -0.012654      0.013350
      5.37156      9.17756     13.13391         0.010898     -0.002166     -0.011230
      8.45545      9.19073      1.63159         0.031815      0.015566     -0.016772
      1.57082      2.77313      1.52210        -0.028912     -0.025892     -0.002371
     10.59374      0.07327      1.53626        -0.114479      0.050398      0.020494
     -1.51307      5.31558      8.17663         0.070310      0.064787      0.029821
      3.12577      7.85558      8.19314         0.006645     -0.020243      0.036414
      9.99070      3.89150      3.37700        -0.030757     -0.021397     -0.059165
      5.31828      1.33211      3.36925         0.045180     -0.025195     -0.076919
      1.64120     10.62408     11.21731        -0.020573     -0.006815      0.041556
     -3.04378      8.03638     11.26908        -0.007068      0.012312     -0.018059
      8.40787      6.69527      6.40631         0.004323      0.074838      0.066757
      3.81145      4.09216      6.42665        -0.017085     -0.008700     -0.008904
     -1.50501      2.68345      1.62665         0.073297     -0.010325      0.004903
     -1.43809     10.72848     11.35632         0.058297      0.049015     -0.160625
     -1.47802      5.29697     11.36570        -0.070866     -0.128484     -0.049024
      5.37339      1.32900      6.49585        -0.145525     -0.238965     -0.118338
      5.40942      9.15483      1.67199         0.032984      0.011839     -0.056254
      5.37070      6.80593      6.44227         0.155562     -0.010465     -0.032303
     -3.65743     11.78911      1.60764         0.055485     -0.010152      0.077086
      1.52386      5.15351      8.16484        -0.103777     -0.010511     -0.060126
      1.55177     10.64903      8.14235        -0.233309     -0.036302      0.218046
      8.40954      1.17937      3.27600        -0.010880      0.169521     -0.107059
      8.43247      9.25346     13.01333        -0.103230      0.005724      0.012228
      8.42731      6.65499      3.23486         0.024494      0.010976      0.018425
     10.64491      0.13858     13.05737         0.000799      0.010425     -0.014307
      1.53433      2.77228     12.95540        -0.113239     -0.046513      0.075678
     11.69717      1.33385      1.96619        -0.008899     -0.015274      0.037931
     -1.89910      9.32671     11.67535        -0.040423     -0.113708      0.033463
      0.01518      5.48633     11.82728         0.087201      0.002084      0.009353
     -1.73702      7.00554      8.00240         0.050446     -0.010373      0.030568
      1.94600      6.58791      7.87953         0.018814      0.022029     -0.013841
      6.87091      1.46290      6.89381         0.210225     -0.003982      0.031181
      4.91120     10.87664     13.11331         0.025942     -0.019453      0.015841
      6.81472      9.48057      2.16350        -0.040638      0.003188     -0.004752
     -4.79677     10.61373     12.67379         0.017193      0.035852     -0.027339
      8.94130      2.54848      2.91491         0.014076      0.065687     -0.013519
      4.93918      5.39052      6.79313        -0.035896     -0.001262      0.024920
      4.83800      2.92587      3.12856        -0.012178      0.003698     -0.036625
      1.98212      8.96431     11.22581        -0.027583      0.026417     -0.009765
      0.04852     10.42297      7.78129         0.124461      0.016048      0.003041
      8.59764      4.94583      6.46721         0.019538     -0.049211      0.029023
      0.12220      2.44159     12.48427         0.073205      0.010417      0.016128
      2.14685      1.11534      1.62548        -0.001275      0.040141      0.011110
      6.93411      6.48768      2.76831        -0.084308     -0.039191     -0.011034
     11.37442      3.80172      2.32701        -0.016470      0.007488      0.019959
     -2.29947     11.78017     12.01957        -0.062726      0.066202      0.061834
     -2.07941      4.17569     12.19806         0.021716      0.087769     -0.040053
     10.99582      4.38768      7.52836        -0.166254     -0.127043     -0.164763
      4.38062      7.82299      6.97323        -0.069157      0.069144      0.024951
      4.81302      0.24853      7.46060         0.012347      0.093419     -0.067441
      4.29734      8.18261     12.30730        -0.038192     -0.002945     -0.042824
      4.82276      8.05083      2.59752        -0.016489     -0.052974      0.027131
      4.35312      0.20622      2.47085        -0.058454     -0.015910     -0.054417
     -4.18109      7.62419      7.15160        -0.052911     -0.053330     -0.062493
      2.10126      3.89609     12.03940         0.030412      0.083383     -0.069060
      2.51508      3.90946      2.32513         0.002252      0.032797      0.026368
      2.68906     11.60286     12.16533        -0.002840     -0.002866      0.003282
      9.04775      7.74473      2.38059         0.024604     -0.024339     -0.018682
      2.09742     11.68918      7.14343         0.039245      0.206699     -0.174007
      2.51527      4.15514      7.59968         0.006858     -0.006599     -0.014111
     -4.41130      8.15691     12.32785         0.043980     -0.046976     -0.029296
      9.23521      0.08964      2.62563         0.080604     -0.127428     -0.063716
     -0.06842      2.77767      2.10347        -0.034739      0.002140      0.010330
      0.00436     10.94567     11.74206         0.030095     -0.000350      0.014320
     -2.19118      6.58086     11.69241        -0.014934      0.036674      0.014282
      0.12713      4.88291      7.65538         0.029972      0.010359      0.014416
      2.28384      9.37011      7.90143         0.060623     -0.095123     -0.021907
      4.65382      2.59755      6.82058        -0.048649      0.080812      0.029436
      7.00173      9.10461     12.52154         0.054143      0.007110      0.009126
      4.50416     10.34684      1.84285         0.015939     -0.030821     -0.001053
      2.45018      1.59254     12.74268         0.007397     -0.010682     -0.006941
      9.13734      5.35326      2.96082        -0.054807      0.059639      0.004793
      6.77004      7.07441      6.94928        -0.019504     -0.014445     -0.028383
      6.96661      1.00765      2.88885        -0.158262     -0.001935     -0.029539
     -2.42467      9.50997      7.69981        -0.063623     -0.087240     -0.010097
      2.47191      6.44469     11.69264        -0.105928     -0.174131     -0.013025
      4.48004      5.49664      2.88103         0.054147      0.083303     -0.028403
     11.24410      1.45130     12.56713        -0.012866     -0.001985      0.004385
     -4.32609     10.49929      2.07034        -0.008095     -0.008985      0.025248
      9.31751      2.45311      6.94941         0.128790      0.113319      0.052380
     -1.58069      2.92038      0.12191        -0.015190      0.011677     -0.061054
     -1.56798     10.97419      9.80835         0.012991     -0.009264      0.037582
     -1.47772      4.93146      9.90593         0.000316     -0.003734      0.070097
      3.75765      7.69003      9.75763         0.016215     -0.001308     -0.073573
      5.23868      0.83125      5.07842         0.017677      0.056895      0.148541
      5.41613      8.63120      0.25139         0.005178      0.002047      0.044008
     -3.16352     11.62733      0.16204         0.018707     -0.003204     -0.067205
     10.47425      3.78518      4.99800         0.019942     -0.046175      0.065258
      5.38928      7.00463      4.89261        -0.022136     -0.020569     -0.076928
     -3.49829      8.14082      9.64458        -0.009477      0.001044      0.044613
      1.52416      4.91138      9.71200         0.012250     -0.002914      0.096960
      3.26013      4.20314      4.83666        -0.007144      0.011639      0.034329
     10.08286      0.31381     14.47516        -0.006237      0.011284     -0.011977
      8.49904      9.02600     14.51814        -0.004692      0.009886      0.028810
      8.53953      0.94322      4.81776         0.023469     -0.009686      0.415764
      1.66994     11.21151      9.53924        -0.007177     -0.014476     -0.127148
      1.54400      3.26176     14.38556         0.000498     -0.006145     -0.042680
      8.42188      7.08005      4.68236         0.010078     -0.018938      0.041653
 -----------------------------------------------------------------------------------
    total drift:                               -0.193851      0.558263      0.072317


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23586739 eV

  energy  without entropy=    -1009.23586739  energy(sigma->0) =    -1009.23586739
 
 d Force =-0.2202263E-02[-0.635E-02, 0.194E-02]  d Energy =-0.1369699E-02-0.833E-03
 d Force =-0.2586604E+01[-0.254E+01,-0.263E+01]  d Ewald  =-0.2407341E+01-0.179E+00


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


    POTLOK:  cpu time      2.2214: real time      2.2270


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


 stress matrix after NEB project (eV)
      0.02383     -0.30323     -0.27036
     -0.30508      1.62267     -0.50784
     -0.26904     -0.50557     -0.18656
  FORCES: max atom, RMS     0.416538    0.117479
  FORCE total and by dimension    1.226520    0.415764
  Stress total and by dimension    1.874153    1.622674


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45439.54 KBytes
  max/ min on nodes  :       1575.62        982.66

    ORTHCH:  cpu time      0.1642: real time      0.1649
    POTLOK:  cpu time      2.2034: real time      2.2090
    EDDIAG:  cpu time      0.4835: real time      0.4847
     LOOP+:  cpu time    151.1416: real time    151.5750


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.7113: real time      2.7182
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7184: real time      2.7253

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.2110612E-01  (-0.7409576E+00)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3327385 magnetization       0.0753874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67981.01809336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36239257
  PAW double counting   =     84610.72407203   -92045.22737105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.60281023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.21475802 eV

  energy without entropy =    -1009.21475802  energy(sigma->0) =    -1009.21475802


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




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


    TRIAL :  cpu time      2.9460: real time      2.9530
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9472: real time      2.9544

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1482908E-01  (-0.1482907E-01)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3327385 magnetization       0.0753874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67981.01809336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36239257
  PAW double counting   =     84610.72407203   -92045.22737105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.61763931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.22958709 eV

  energy without entropy =    -1009.22958709  energy(sigma->0) =    -1009.22958709


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




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


    TRIAL :  cpu time      3.2828: real time      3.2906
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2840: real time      3.2921

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.3186848E-02  (-0.3186848E-02)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3327385 magnetization       0.0753874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67981.01809336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36239257
  PAW double counting   =     84610.72407203   -92045.22737105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.62082616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23277394 eV

  energy without entropy =    -1009.23277394  energy(sigma->0) =    -1009.23277394


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




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


    TRIAL :  cpu time      2.7098: real time      2.7162
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7110: real time      2.7175

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) :-0.6598933E-04  (-0.6598933E-04)
 number of electron     770.9999956 magnetization       1.0000000
 augmentation part      164.3327385 magnetization       0.0753874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67981.01809336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36239257
  PAW double counting   =     84610.72407203   -92045.22737105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.62089215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23283993 eV

  energy without entropy =    -1009.23283993  energy(sigma->0) =    -1009.23283993


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2795: real time      2.2849
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1758: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      2.4565: real time      2.4624

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.7536582E-05  (-0.7537286E-05)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3208538 magnetization       0.0737836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67981.01809336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36239257
  PAW double counting   =     84610.72407203   -92045.22737105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.62089968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23284747 eV

  energy without entropy =    -1009.23284747  energy(sigma->0) =    -1009.23284747


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.7529: real time      1.7571
    TRIAL :  cpu time      1.8569: real time      1.8615
    CORREC:  cpu time      3.1523: real time      3.1600
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3977: real time      7.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124817E-02  (-0.2943038E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3170672 magnetization       0.0736494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67990.66817933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88128039
  PAW double counting   =     84592.12254590   -92026.01850673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.09916455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23497228 eV

  energy without entropy =    -1009.23497228  energy(sigma->0) =    -1009.23497228


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.7632: real time      1.7674
    TRIAL :  cpu time      1.8116: real time      1.8161
    CORREC:  cpu time      3.0806: real time      3.0881
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2630: real time      7.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2944697E-03  (-0.7237008E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3187292 magnetization       0.0731899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67989.73152450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84039588
  PAW double counting   =     84591.58722568   -92025.12392421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.35449164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23526675 eV

  energy without entropy =    -1009.23526675  energy(sigma->0) =    -1009.23526675


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.7749: real time      1.7791
    TRIAL :  cpu time      1.8083: real time      1.8128
    CORREC:  cpu time      3.1595: real time      3.1676
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.3762: real time      7.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7486309E-03  (-0.3885290E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3154797 magnetization       0.0735747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67987.40815249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69289626
  PAW double counting   =     84595.98836336   -92029.94012851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.11604605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23601539 eV

  energy without entropy =    -1009.23601539  energy(sigma->0) =    -1009.23601539


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4847: real time      0.4858
    SETDIJ:  cpu time      1.7518: real time      1.7559
    TRIAL :  cpu time      1.8147: real time      1.8192
    CORREC:  cpu time      3.1111: real time      3.1186
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.3204: real time      7.3384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3549705E-03  (-0.2014567E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3112272 magnetization       0.0740613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67986.15373883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61726303
  PAW double counting   =     84598.14463171   -92032.11939133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27218697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23637036 eV

  energy without entropy =    -1009.23637036  energy(sigma->0) =    -1009.23637036


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5047: real time      0.5059
    SETDIJ:  cpu time      1.8108: real time      1.8151
    TRIAL :  cpu time      1.9096: real time      1.9144
    CORREC:  cpu time      3.1395: real time      3.1472
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.5206: real time      7.5390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784256E-03  (-0.2185594E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3060176 magnetization       0.0743312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.52905189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58069704
  PAW double counting   =     84599.31591797   -92033.21605893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.93510501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23654878 eV

  energy without entropy =    -1009.23654878  energy(sigma->0) =    -1009.23654878


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




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


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7219: real time      1.7260
    TRIAL :  cpu time      1.8048: real time      1.8093
    CORREC:  cpu time      3.1432: real time      3.1508
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2759: real time      8.6340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2179756E-03  (-0.1515774E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3033827 magnetization       0.0743023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.39044297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57187351
  PAW double counting   =     84600.22545927   -92034.07458972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.11611889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23676676 eV

  energy without entropy =    -1009.23676676  energy(sigma->0) =    -1009.23676676


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7937: real time      1.7979
    TRIAL :  cpu time      1.8437: real time      1.8505
    CORREC:  cpu time      3.1379: real time      3.1461
    CHARGE:  cpu time      0.1502: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.3847: real time      7.4061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886859E-03  (-0.2539839E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3127150 magnetization       0.0738775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.10979028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56132667
  PAW double counting   =     84600.23424059   -92033.98524570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.48453876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23695544 eV

  energy without entropy =    -1009.23695544  energy(sigma->0) =    -1009.23695544


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.7723: real time      1.7769
    TRIAL :  cpu time      1.8458: real time      1.8508
    CORREC:  cpu time      3.1475: real time      3.1557
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.3785: real time      7.3979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039702E-03  (-0.1798815E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3142729 magnetization       0.0740995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.03819535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56461076
  PAW double counting   =     84599.46719421   -92033.54353044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.23429064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23715941 eV

  energy without entropy =    -1009.23715941  energy(sigma->0) =    -1009.23715941


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4787
    SETDIJ:  cpu time      1.8238: real time      1.8285
    TRIAL :  cpu time      1.8332: real time      1.8382
    CORREC:  cpu time      3.1778: real time      3.1861
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4588: real time      7.4784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726910E-03  (-0.5122601E-04)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3156955 magnetization       0.0743292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.12907286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56798215
  PAW double counting   =     84599.52504082   -92033.65885688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.08947737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23733210 eV

  energy without entropy =    -1009.23733210  energy(sigma->0) =    -1009.23733210


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4609
    SETDIJ:  cpu time      1.7543: real time      1.7588
    TRIAL :  cpu time      1.8015: real time      1.8062
    CORREC:  cpu time      3.0874: real time      3.0957
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2492: real time      7.2688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4485481E-04  (-0.3298105E-04)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3177333 magnetization       0.0745150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.14105186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56833760
  PAW double counting   =     84599.44491700   -92033.58448390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07214784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23737696 eV

  energy without entropy =    -1009.23737696  energy(sigma->0) =    -1009.23737696


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7782: real time      1.7828
    TRIAL :  cpu time      1.8207: real time      1.8257
    CORREC:  cpu time      3.1163: real time      3.1245
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.3253: real time      7.3446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895419E-04  (-0.2392225E-04)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3194381 magnetization       0.0745520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.17468323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57006658
  PAW double counting   =     84599.24757257   -92033.37531513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.05209874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23740591 eV

  energy without entropy =    -1009.23740591  energy(sigma->0) =    -1009.23740591


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4763
    SETDIJ:  cpu time      1.7983: real time      1.8029
    TRIAL :  cpu time      1.8112: real time      1.8162
    CORREC:  cpu time      3.1023: real time      3.1105
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.3453: real time      7.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386800E-04  (-0.6076996E-05)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3192789 magnetization       0.0744723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.30184760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57577658
  PAW double counting   =     84599.16977951   -92033.31408467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.91409563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23741978 eV

  energy without entropy =    -1009.23741978  energy(sigma->0) =    -1009.23741978


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4794
    SETDIJ:  cpu time      1.7587: real time      1.7632
    TRIAL :  cpu time      1.9479: real time      1.9533
    CORREC:  cpu time      3.1508: real time      3.1591
    EDDIAG:  cpu time      0.4827: real time      0.4838
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.9634: real time      7.9848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596301E-05  (-0.5138675E-05)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3193690 magnetization       0.0744350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.64469820
  Ewald energy   TEWEN  =     -1478.37448777
  -Hartree energ DENC   =    -67985.32225931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57703672
  PAW double counting   =     84599.15109288   -92033.27973870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.91060500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23742138 eV

  energy without entropy =    -1009.23742138  energy(sigma->0) =    -1009.23742138


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


  average scaling for gradient   0.5388


 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 -86.8711       2 -53.8373       3 -54.2887       4 -54.1694       5 -53.8126
       6 -51.8158       7 -51.7818       8 -51.9279       9 -52.2880      10-105.9555
      11-105.8192      12-105.3683      13-105.7928      14-105.2840      15-105.8982
      16-104.9474      17-105.6557      18-105.4470      19-105.4974      20-105.6205
      21-105.3549      22-105.2773      23-105.6022      24 -84.8061      25 -85.4619
      26 -85.2089      27 -86.0010      28 -85.3533      29 -85.3036      30 -84.9011
      31 -85.2512      32 -86.0117      33 -85.4049      34 -84.8330      35 -85.2867
      36 -84.9719      37 -85.3607      38-125.2247      39-125.4852      40-126.2185
      41-123.5730      42-125.3993      43-126.8298      44-125.1975      45-125.5094
      46-125.2432      47-125.4504      48-125.4523      49-123.7872      50-123.9420
      51-126.7777      52-124.7391      53-125.4974      54-125.1519      55-126.2499
      56-124.9706      57-125.5301      58-125.3458      59-123.8696      60-125.3741
      61-126.6288      62-123.8070      63-126.1866      64-125.1006      65-123.7460
      66-126.2184      67-123.5848      68-125.3007      69-125.3605      70-126.6737
      71-125.3198      72-125.0238      73-125.4410      74-124.9547      75-125.4776
      76-125.3370      77-125.1127      78-125.9128      79-125.8835      80-124.9933
      81-125.5859      82-125.5905      83-125.4359      84-125.2129      85-125.4181
      86-125.1176      87-125.0158      88-124.9490      89-125.2138      90-125.1676
      91-125.4010      92-125.2411      93-126.5589      94-125.1866      95-123.8177
      96-125.8631      97-125.3771      98-125.2481      99-123.9695     100-126.3152
     101-123.7186     102-126.2847     103-123.8128     104-125.2733     105-125.2317
     106-126.5833     107-125.8728     108-125.3592     109-125.3100
 
 
 
 E-fermi :   1.2205     XC(G=0):  -6.4529     alpha+bet : -5.9326

 Fermi energy:         1.2204812285

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2431      1.00000
      2    -140.1152      1.00000
      3    -139.7838      1.00000
      4    -139.7629      1.00000
      5    -138.2232      1.00000
      6    -137.8623      1.00000
      7    -137.7503      1.00000
      8    -137.7171      1.00000
      9    -114.2757      1.00000
     10    -106.7797      1.00000
     11    -106.7226      1.00000
     12    -106.6427      1.00000
     13    -106.6168      1.00000
     14    -106.4811      1.00000
     15    -106.4445      1.00000
     16    -106.4267      1.00000
     17    -106.3229      1.00000
     18    -106.2705      1.00000
     19    -106.1922      1.00000
     20    -106.1779      1.00000
     21    -106.1071      1.00000
     22    -106.0992      1.00000
     23    -105.7703      1.00000
     24     -94.4897      1.00000
     25     -94.4735      1.00000
     26     -94.4179      1.00000
     27     -94.3681      1.00000
     28     -94.3471      1.00000
     29     -94.2874      1.00000
     30     -94.0281      1.00000
     31     -94.0156      1.00000
     32     -94.0057      1.00000
     33     -93.9918      1.00000
     34     -93.9635      1.00000
     35     -93.9408      1.00000
     36     -92.4724      1.00000
     37     -92.4382      1.00000
     38     -92.4072      1.00000
     39     -92.1087      1.00000
     40     -92.0684      1.00000
     41     -92.0566      1.00000
     42     -92.0045      1.00000
     43     -91.9626      1.00000
     44     -91.9455      1.00000
     45     -91.9448      1.00000
     46     -91.9212      1.00000
     47     -91.9090      1.00000
     48     -70.2388      1.00000
     49     -70.2071      1.00000
     50     -70.0825      1.00000
     51     -66.5190      1.00000
     52     -66.5078      1.00000
     53     -66.4995      1.00000
     54     -66.4645      1.00000
     55     -66.4491      1.00000
     56     -66.4409      1.00000
     57     -66.3837      1.00000
     58     -66.3761      1.00000
     59     -66.3568      1.00000
     60     -66.3550      1.00000
     61     -66.3502      1.00000
     62     -66.3292      1.00000
     63     -66.2344      1.00000
     64     -66.2195      1.00000
     65     -66.2005      1.00000
     66     -66.1780      1.00000
     67     -66.1748      1.00000
     68     -66.1734      1.00000
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    520       9.5178      0.00000
 Fermi energy:         1.2204812285

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2430      1.00000
      2    -140.1151      1.00000
      3    -139.7839      1.00000
      4    -139.7626      1.00000
      5    -138.2232      1.00000
      6    -137.8624      1.00000
      7    -137.7502      1.00000
      8    -137.7171      1.00000
      9    -114.1440      1.00000
     10    -106.7797      1.00000
     11    -106.7226      1.00000
     12    -106.6427      1.00000
     13    -106.6168      1.00000
     14    -106.4811      1.00000
     15    -106.4444      1.00000
     16    -106.4268      1.00000
     17    -106.3230      1.00000
     18    -106.2705      1.00000
     19    -106.1922      1.00000
     20    -106.1779      1.00000
     21    -106.1071      1.00000
     22    -106.0990      1.00000
     23    -105.7703      1.00000
     24     -94.4897      1.00000
     25     -94.4733      1.00000
     26     -94.4180      1.00000
     27     -94.3681      1.00000
     28     -94.3470      1.00000
     29     -94.2874      1.00000
     30     -94.0281      1.00000
     31     -94.0155      1.00000
     32     -94.0059      1.00000
     33     -93.9920      1.00000
     34     -93.9635      1.00000
     35     -93.9409      1.00000
     36     -92.4724      1.00000
     37     -92.4385      1.00000
     38     -92.4074      1.00000
     39     -92.1087      1.00000
     40     -92.0684      1.00000
     41     -92.0565      1.00000
     42     -92.0045      1.00000
     43     -91.9627      1.00000
     44     -91.9455      1.00000
     45     -91.9448      1.00000
     46     -91.9214      1.00000
     47     -91.9091      1.00000
     48     -70.0670      1.00000
     49     -70.0487      1.00000
     50     -69.9853      1.00000
     51     -66.5190      1.00000
     52     -66.5078      1.00000
     53     -66.4995      1.00000
     54     -66.4645      1.00000
     55     -66.4491      1.00000
     56     -66.4408      1.00000
     57     -66.3837      1.00000
     58     -66.3761      1.00000
     59     -66.3568      1.00000
     60     -66.3550      1.00000
     61     -66.3501      1.00000
     62     -66.3292      1.00000
     63     -66.2344      1.00000
     64     -66.2195      1.00000
     65     -66.2005      1.00000
     66     -66.1780      1.00000
     67     -66.1748      1.00000
     68     -66.1734      1.00000
     69     -66.1680      1.00000
     70     -66.1431      1.00000
     71     -66.1192      1.00000
     72     -66.0817      1.00000
     73     -66.0527      1.00000
     74     -66.0225      1.00000
     75     -66.0189      1.00000
     76     -66.0052      1.00000
     77     -65.9713      1.00000
     78     -65.9481      1.00000
     79     -65.9329      1.00000
     80     -65.9295      1.00000
     81     -65.9117      1.00000
     82     -65.8853      1.00000
     83     -65.8754      1.00000
     84     -65.8675      1.00000
     85     -65.8573      1.00000
     86     -65.8427      1.00000
     87     -65.8348      1.00000
     88     -65.7983      1.00000
     89     -65.7925      1.00000
     90     -65.5364      1.00000
     91     -65.4938      1.00000
     92     -65.4659      1.00000
     93     -25.6002      1.00000
     94     -25.2645      1.00000
     95     -24.9215      1.00000
     96     -24.8945      1.00000
     97     -24.8647      1.00000
     98     -24.8052      1.00000
     99     -24.6531      1.00000
    100     -24.6113      1.00000
    101     -24.5648      1.00000
    102     -24.4973      1.00000
    103     -24.2527      1.00000
    104     -24.1863      1.00000
    105     -24.1215      1.00000
    106     -24.0980      1.00000
    107     -23.8422      1.00000
    108     -23.2797      1.00000
    109     -23.2080      1.00000
    110     -23.1092      1.00000
    111     -23.0867      1.00000
    112     -22.8492      1.00000
    113     -22.8134      1.00000
    114     -22.7831      1.00000
    115     -22.6113      1.00000
    116     -22.5840      1.00000
    117     -22.5337      1.00000
    118     -22.5199      1.00000
    119     -22.5022      1.00000
    120     -22.4512      1.00000
    121     -22.3234      1.00000
    122     -22.2989      1.00000
    123     -22.2609      1.00000
    124     -22.1935      1.00000
    125     -22.1773      1.00000
    126     -22.1650      1.00000
    127     -22.1402      1.00000
    128     -22.0817      1.00000
    129     -22.0700      1.00000
    130     -22.0620      1.00000
    131     -22.0414      1.00000
    132     -21.9970      1.00000
    133     -21.9838      1.00000
    134     -21.9713      1.00000
    135     -21.9431      1.00000
    136     -21.9124      1.00000
    137     -21.8886      1.00000
    138     -21.8765      1.00000
    139     -21.8639      1.00000
    140     -21.8464      1.00000
    141     -21.8199      1.00000
    142     -21.7922      1.00000
    143     -21.7738      1.00000
    144     -21.7522      1.00000
    145     -21.7312      1.00000
    146     -21.7015      1.00000
    147     -21.6821      1.00000
    148     -21.6606      1.00000
    149     -21.6467      1.00000
    150     -21.6324      1.00000
    151     -21.5974      1.00000
    152     -21.5612      1.00000
    153     -21.1247      1.00000
    154     -20.7274      1.00000
    155     -20.6246      1.00000
    156     -20.6018      1.00000
    157     -20.3819      1.00000
    158     -20.1025      1.00000
    159     -20.0195      1.00000
    160     -19.9967      1.00000
    161     -19.9341      1.00000
    162     -19.8902      1.00000
    163     -19.8336      1.00000
    164     -19.7393      1.00000
    165     -14.0162      1.00000
    166     -13.2538      1.00000
    167     -13.2068      1.00000
    168     -13.1178      1.00000
    169     -12.9299      1.00000
    170     -12.5319      1.00000
    171     -12.1388      1.00000
    172     -12.1080      1.00000
    173     -12.0747      1.00000
    174     -12.0308      1.00000
    175     -11.7378      1.00000
    176     -11.7137      1.00000
    177     -11.6745      1.00000
    178     -11.4305      1.00000
    179     -11.2941      1.00000
    180     -10.7526      1.00000
    181     -10.7223      1.00000
    182     -10.6857      1.00000
    183     -10.6444      1.00000
    184     -10.3920      1.00000
    185     -10.2488      1.00000
    186     -10.1892      1.00000
    187     -10.1078      1.00000
    188     -10.0988      1.00000
    189     -10.0410      1.00000
    190      -9.9718      1.00000
    191      -9.8820      1.00000
    192      -9.8361      1.00000
    193      -9.7570      1.00000
    194      -9.7146      1.00000
    195      -9.6205      1.00000
    196      -9.5913      1.00000
    197      -9.4747      1.00000
    198      -9.4368      1.00000
    199      -9.3617      1.00000
    200      -9.3131      1.00000
    201      -9.2626      1.00000
    202      -9.2152      1.00000
    203      -9.0901      1.00000
    204      -9.0648      1.00000
    205      -9.0210      1.00000
    206      -8.9693      1.00000
    207      -8.8946      1.00000
    208      -8.8480      1.00000
    209      -8.8214      1.00000
    210      -8.8040      1.00000
    211      -8.7729      1.00000
    212      -8.7719      1.00000
    213      -8.7342      1.00000
    214      -8.6967      1.00000
    215      -8.6403      1.00000
    216      -8.5975      1.00000
    217      -8.5313      1.00000
    218      -8.5078      1.00000
    219      -8.4540      1.00000
    220      -8.4023      1.00000
    221      -8.3750      1.00000
    222      -8.2720      1.00000
    223      -8.1931      1.00000
    224      -8.1515      1.00000
    225      -7.9128      1.00000
    226      -7.7556      1.00000
    227      -7.5827      1.00000
    228      -7.5200      1.00000
    229      -7.4340      1.00000
    230      -7.4109      1.00000
    231      -7.3602      1.00000
    232      -7.3001      1.00000
    233      -7.1141      1.00000
    234      -7.1100      1.00000
    235      -7.0389      1.00000
    236      -7.0108      1.00000
    237      -6.9652      1.00000
    238      -6.8877      1.00000
    239      -6.8537      1.00000
    240      -6.7805      1.00000
    241      -6.7750      1.00000
    242      -6.7091      1.00000
    243      -6.6501      1.00000
    244      -6.5940      1.00000
    245      -6.5468      1.00000
    246      -6.5302      1.00000
    247      -6.5163      1.00000
    248      -6.4996      1.00000
    249      -6.4543      1.00000
    250      -6.4372      1.00000
    251      -6.4175      1.00000
    252      -6.4039      1.00000
    253      -6.3883      1.00000
    254      -6.3714      1.00000
    255      -6.3491      1.00000
    256      -6.3068      1.00000
    257      -6.2929      1.00000
    258      -6.2542      1.00000
    259      -6.2280      1.00000
    260      -6.2051      1.00000
    261      -6.1614      1.00000
    262      -6.1587      1.00000
    263      -6.1482      1.00000
    264      -6.0680      1.00000
    265      -6.0373      1.00000
    266      -6.0141      1.00000
    267      -5.9160      1.00000
    268      -5.8738      1.00000
    269      -5.8193      1.00000
    270      -5.7968      1.00000
    271      -5.7812      1.00000
    272      -5.7668      1.00000
    273      -5.7228      1.00000
    274      -5.7049      1.00000
    275      -5.6539      1.00000
    276      -5.6356      1.00000
    277      -5.6060      1.00000
    278      -5.5963      1.00000
    279      -5.5236      1.00000
    280      -5.5081      1.00000
    281      -5.4850      1.00000
    282      -5.4310      1.00000
    283      -5.4138      1.00000
    284      -5.3993      1.00000
    285      -5.3546      1.00000
    286      -5.3187      1.00000
    287      -5.3095      1.00000
    288      -5.2899      1.00000
    289      -5.2764      1.00000
    290      -5.2450      1.00000
    291      -5.2428      1.00000
    292      -5.2056      1.00000
    293      -5.1851      1.00000
    294      -5.1599      1.00000
    295      -5.1165      1.00000
    296      -5.1078      1.00000
    297      -5.0896      1.00000
    298      -5.0790      1.00000
    299      -5.0655      1.00000
    300      -5.0505      1.00000
    301      -5.0151      1.00000
    302      -5.0067      1.00000
    303      -4.9956      1.00000
    304      -4.9685      1.00000
    305      -4.9537      1.00000
    306      -4.9507      1.00000
    307      -4.9043      1.00000
    308      -4.8851      1.00000
    309      -4.8605      1.00000
    310      -4.8470      1.00000
    311      -4.8019      1.00000
    312      -4.7474      1.00000
    313      -4.6794      1.00000
    314      -4.6408      1.00000
    315      -4.6218      1.00000
    316      -4.5837      1.00000
    317      -4.5740      1.00000
    318      -4.5268      1.00000
    319      -4.4785      1.00000
    320      -4.4520      1.00000
    321      -4.4099      1.00000
    322      -4.3247      1.00000
    323      -4.3099      1.00000
    324      -4.2789      1.00000
    325      -4.2738      1.00000
    326      -4.2665      1.00000
    327      -4.2257      1.00000
    328      -4.2139      1.00000
    329      -4.1820      1.00000
    330      -4.1667      1.00000
    331      -4.1229      1.00000
    332      -4.0988      1.00000
    333      -4.0907      1.00000
    334      -4.0687      1.00000
    335      -4.0429      1.00000
    336      -4.0214      1.00000
    337      -3.9833      1.00000
    338      -3.9673      1.00000
    339      -3.9522      1.00000
    340      -3.9506      1.00000
    341      -3.9335      1.00000
    342      -3.9191      1.00000
    343      -3.9016      1.00000
    344      -3.8806      1.00000
    345      -3.8497      1.00000
    346      -3.8459      1.00000
    347      -3.8112      1.00000
    348      -3.8045      1.00000
    349      -3.7899      1.00000
    350      -3.7847      1.00000
    351      -3.7580      1.00000
    352      -3.7180      1.00000
    353      -3.7060      1.00000
    354      -3.6748      1.00000
    355      -3.6374      1.00000
    356      -3.6000      1.00000
    357      -3.5956      1.00000
    358      -3.5650      1.00000
    359      -3.5070      1.00000
    360      -3.4444      1.00000
    361      -3.4299      1.00000
    362      -3.3943      1.00000
    363      -3.3415      1.00000
    364      -3.3081      1.00000
    365      -3.2941      1.00000
    366      -3.2676      1.00000
    367      -3.2506      1.00000
    368      -3.2311      1.00000
    369      -3.1669      1.00000
    370      -2.9917      1.00000
    371      -2.8693      1.00000
    372      -2.8470      1.00000
    373      -2.7754      1.00000
    374      -2.7624      1.00000
    375      -2.7370      1.00000
    376      -2.6962      1.00000
    377      -2.6624      1.00000
    378      -2.5998      1.00000
    379      -2.4233      1.00000
    380      -2.3280      1.00000
    381      -0.6632      1.00000
    382      -0.6569      1.00000
    383      -0.6070      1.00000
    384      -0.4636      1.00000
    385      -0.2526      1.00000
    386       2.0151      0.00000
    387       3.5018      0.00000
    388       4.0607      0.00000
    389       4.2045      0.00000
    390       4.5632      0.00000
    391       4.6265      0.00000
    392       4.7311      0.00000
    393       4.7779      0.00000
    394       4.9474      0.00000
    395       5.1295      0.00000
    396       5.1952      0.00000
    397       5.3398      0.00000
    398       5.4501      0.00000
    399       5.5021      0.00000
    400       5.5460      0.00000
    401       5.5715      0.00000
    402       5.6048      0.00000
    403       5.6617      0.00000
    404       5.6728      0.00000
    405       5.7530      0.00000
    406       5.7657      0.00000
    407       5.8880      0.00000
    408       5.9806      0.00000
    409       6.0450      0.00000
    410       6.1179      0.00000
    411       6.2393      0.00000
    412       6.2948      0.00000
    413       6.3540      0.00000
    414       6.3760      0.00000
    415       6.4125      0.00000
    416       6.4641      0.00000
    417       6.5557      0.00000
    418       6.5660      0.00000
    419       6.6275      0.00000
    420       6.6354      0.00000
    421       6.6648      0.00000
    422       6.6744      0.00000
    423       6.7355      0.00000
    424       6.7605      0.00000
    425       6.8152      0.00000
    426       6.8427      0.00000
    427       6.8737      0.00000
    428       6.9107      0.00000
    429       6.9250      0.00000
    430       6.9367      0.00000
    431       6.9461      0.00000
    432       6.9944      0.00000
    433       7.0160      0.00000
    434       7.0322      0.00000
    435       7.0560      0.00000
    436       7.0936      0.00000
    437       7.1273      0.00000
    438       7.1307      0.00000
    439       7.1711      0.00000
    440       7.1980      0.00000
    441       7.2049      0.00000
    442       7.2358      0.00000
    443       7.2741      0.00000
    444       7.2995      0.00000
    445       7.3507      0.00000
    446       7.3734      0.00000
    447       7.4047      0.00000
    448       7.4216      0.00000
    449       7.5115      0.00000
    450       7.5314      0.00000
    451       7.5471      0.00000
    452       7.5722      0.00000
    453       7.5845      0.00000
    454       7.6012      0.00000
    455       7.6529      0.00000
    456       7.6749      0.00000
    457       7.6898      0.00000
    458       7.7223      0.00000
    459       7.7302      0.00000
    460       7.7471      0.00000
    461       7.7559      0.00000
    462       7.7895      0.00000
    463       7.8090      0.00000
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    465       7.8386      0.00000
    466       7.8733      0.00000
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    468       7.9307      0.00000
    469       7.9619      0.00000
    470       7.9747      0.00000
    471       8.0021      0.00000
    472       8.0187      0.00000
    473       8.0611      0.00000
    474       8.1014      0.00000
    475       8.1284      0.00000
    476       8.1618      0.00000
    477       8.1894      0.00000
    478       8.2106      0.00000
    479       8.2331      0.00000
    480       8.2420      0.00000
    481       8.2763      0.00000
    482       8.2833      0.00000
    483       8.3496      0.00000
    484       8.3776      0.00000
    485       8.4297      0.00000
    486       8.4451      0.00000
    487       8.4670      0.00000
    488       8.4940      0.00000
    489       8.5564      0.00000
    490       8.6026      0.00000
    491       8.6369      0.00000
    492       8.6417      0.00000
    493       8.6757      0.00000
    494       8.6947      0.00000
    495       8.7494      0.00000
    496       8.7595      0.00000
    497       8.7671      0.00000
    498       8.7973      0.00000
    499       8.8613      0.00000
    500       8.8680      0.00000
    501       8.9370      0.00000
    502       8.9425      0.00000
    503       8.9770      0.00000
    504       8.9902      0.00000
    505       9.0134      0.00000
    506       9.0623      0.00000
    507       9.1085      0.00000
    508       9.1148      0.00000
    509       9.1599      0.00000
    510       9.1779      0.00000
    511       9.2126      0.00000
    512       9.2507      0.00000
    513       9.2643      0.00000
    514       9.2935      0.00000
    515       9.3303      0.00000
    516       9.3380      0.00000
    517       9.4129      0.00000
    518       9.4301      0.00000
    519       9.4575      0.00000
    520       9.5219      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
-79.915  16.120 -16.341  -0.003   0.018   0.000  -0.004   0.015
 16.120   3.725  -6.565   0.005   0.004   0.006   0.006   0.005
-16.341  -6.565  15.465  -0.006  -0.005  -0.007   0.001   0.000
 -0.003   0.005  -0.006 -73.510   0.018   0.041 -64.085   0.016
  0.018   0.004  -0.005   0.018 -73.406  -0.012   0.016 -63.998
  0.000   0.006  -0.007   0.041  -0.012 -73.439   0.036  -0.009
 -0.004   0.006   0.001 -64.085   0.016   0.036 -55.923   0.014
  0.015   0.005   0.000   0.016 -63.998  -0.009   0.014 -55.850
  0.000   0.006  -0.003   0.036  -0.009 -64.025   0.031  -0.007
 -0.025  -0.011   0.040   8.411   0.003   0.013   4.869  -0.003
 -0.019  -0.016   0.043   0.003   8.470  -0.014  -0.003   4.918
 -0.023  -0.013   0.029   0.013  -0.014   8.449   0.006  -0.020
  0.047  -0.004   0.026  -0.004  -0.002  -0.009  -0.002   0.000
  0.022   0.001   0.022   0.006  -0.012  -0.002   0.007  -0.008
  0.042  -0.009   0.018   0.003   0.010   0.001   0.003   0.010
 -0.009   0.008   0.026  -0.002  -0.007   0.007   0.000  -0.003
  0.039  -0.007   0.021   0.009   0.000  -0.005   0.009   0.001
 -0.023   0.008  -0.050   0.010   0.010   0.019   0.010   0.007
 -0.002   0.006  -0.047   0.003   0.018   0.010   0.004   0.017
 -0.039   0.008  -0.004  -0.003  -0.003   0.000  -0.004   0.000
  0.035   0.004  -0.070   0.010   0.019   0.011   0.007   0.016
 -0.030   0.008  -0.023  -0.003   0.004   0.008  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.031  -0.019  -0.015
 -0.012  -0.021   0.012  -0.015  -0.026  -0.015  -0.016  -0.025
  0.034  -0.004   0.006   0.005  -0.012   0.002   0.005  -0.013
 -0.049  -0.030   0.010  -0.015  -0.031  -0.030  -0.015  -0.030
  0.023  -0.009   0.007   0.003  -0.008  -0.015   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.004   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.002
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.005  -0.010  -0.003   0.005   0.009   0.015   0.001   0.005
 -0.000  -0.003  -0.001  -0.014  -0.003   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.001   0.010  -0.027
 -0.002  -0.005  -0.001   0.024   0.009   0.006   0.021   0.003
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.882  16.081 -16.339   0.006   0.038   0.018   0.006   0.034
 16.081   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.006
-16.339  -6.501  15.852   0.022   0.037   0.033   0.013   0.024
  0.006   0.000   0.022 -73.375   0.003   0.015 -63.979   0.009
  0.038  -0.006   0.037   0.003 -73.330  -0.007   0.009 -63.934
  0.018  -0.004   0.033   0.015  -0.007 -73.355   0.019   0.003
  0.006  -0.000   0.013 -63.979   0.009   0.019 -55.837   0.012
  0.034  -0.006   0.024   0.009 -63.934   0.003   0.012 -55.793
  0.017  -0.004   0.018   0.019   0.003 -63.956   0.021   0.009
  0.007  -0.001  -0.026   8.502  -0.059  -0.055   4.959  -0.066
  0.031  -0.000  -0.029  -0.059   8.452  -0.088  -0.066   4.902
  0.025   0.003  -0.046  -0.055  -0.088   8.447  -0.062  -0.098
  0.020   0.030  -0.038   0.003   0.011   0.003   0.000   0.010
  0.008   0.031  -0.039   0.014  -0.001   0.011   0.010  -0.003
  0.022   0.008  -0.016   0.008   0.015   0.004   0.007   0.011
  0.000   0.046  -0.053   0.011   0.010   0.024   0.010   0.007
  0.012   0.015  -0.021   0.017   0.005  -0.001   0.017   0.005
  0.031  -0.015  -0.067  -0.006  -0.008  -0.001  -0.007  -0.005
  0.041  -0.016  -0.070  -0.014  -0.002  -0.008  -0.013  -0.001
 -0.006  -0.003  -0.011  -0.006  -0.016  -0.001  -0.004  -0.015
  0.071  -0.024  -0.109  -0.008  -0.012  -0.020  -0.005  -0.011
  0.014  -0.007  -0.030  -0.010  -0.003  -0.004  -0.007  -0.002
 -0.080  -0.041   0.021   0.029   0.008   0.017   0.029   0.007
 -0.088  -0.041   0.021   0.034   0.022   0.008   0.031   0.022
 -0.014  -0.011   0.008  -0.003   0.037  -0.012  -0.003   0.035
 -0.135  -0.060   0.032   0.008   0.038   0.037   0.007   0.037
 -0.039  -0.019   0.008  -0.011   0.002   0.029  -0.012   0.001
  0.003   0.002   0.000   0.015   0.010   0.027   0.012   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.007   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.013   0.002  -0.019  -0.009   0.003
  0.001   0.001   0.006   0.005   0.033   0.014   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.032  -0.032  -0.053  -0.033  -0.030
 -0.007   0.005  -0.005  -0.042  -0.076  -0.067  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.045  -0.021  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.027   0.022  -0.001
 -0.003   0.004  -0.002  -0.021  -0.049  -0.043  -0.018  -0.059
 -0.004   0.000  -0.002  -0.011  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.231  -0.001   0.115   0.089   0.037  -0.124  -0.095  -0.039   0.004   0.004   0.003  -0.157  -0.156  -0.040  -0.223
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.292   0.274   0.296  -0.326  -0.292  -0.317   0.011   0.008   0.008   0.018   0.031  -0.016   0.045
  0.001   0.089  -0.002   0.274   2.442   0.376  -0.292  -0.486  -0.401   0.008   0.015   0.010   0.029   0.034   0.020   0.039
  0.001   0.037  -0.002   0.296   0.376   2.510  -0.317  -0.401  -0.559   0.008   0.010   0.016   0.077   0.044   0.005   0.088
 -0.000  -0.124   0.001  -0.326  -0.292  -0.317   0.368   0.312   0.339  -0.010  -0.008  -0.009  -0.020  -0.033   0.017  -0.049
 -0.001  -0.095   0.002  -0.292  -0.486  -0.401   0.312   0.537   0.427  -0.008  -0.014  -0.011  -0.032  -0.037  -0.022  -0.043
 -0.001  -0.039   0.002  -0.317  -0.401  -0.559   0.339   0.427   0.617  -0.009  -0.011  -0.016  -0.084  -0.048  -0.006  -0.096
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.001  -0.157   0.000   0.018   0.029   0.077  -0.020  -0.032  -0.084   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.031   0.034   0.044  -0.033  -0.037  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.038
 -0.000  -0.040  -0.000  -0.016   0.020   0.005   0.017  -0.022  -0.006  -0.000  -0.000   0.001  -0.016  -0.011   1.998  -0.015
 -0.001  -0.223   0.000   0.045   0.039   0.088  -0.049  -0.043  -0.096   0.002   0.001   0.002  -0.039  -0.038  -0.015   1.949
 -0.000  -0.072   0.000   0.025   0.023   0.002  -0.028  -0.026  -0.002   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.000   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.001
  0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.039   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.009
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.019  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.003   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.650  -0.001   0.283   0.322   0.330  -0.309  -0.352  -0.360   0.009   0.010   0.010   0.135   0.132   0.064   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.283  -0.001   0.121   0.118   0.121  -0.129  -0.132  -0.136   0.004   0.003   0.004   0.079   0.078  -0.007   0.045
  0.001   0.322  -0.001   0.118   0.149   0.139  -0.132  -0.166  -0.156   0.003   0.004   0.004   0.043   0.075   0.068   0.101
  0.001   0.330  -0.001   0.121   0.139   0.158  -0.136  -0.156  -0.174   0.004   0.004   0.005   0.080   0.042  -0.003   0.101
 -0.000  -0.309   0.001  -0.129  -0.132  -0.136   0.137   0.148   0.153  -0.004  -0.004  -0.004  -0.086  -0.085   0.007  -0.050
 -0.001  -0.352   0.001  -0.132  -0.166  -0.156   0.148   0.184   0.176  -0.004  -0.005  -0.005  -0.047  -0.082  -0.074  -0.110
 -0.001  -0.360   0.001  -0.136  -0.156  -0.174   0.153   0.176   0.192  -0.004  -0.005  -0.006  -0.087  -0.046   0.003  -0.110
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.001   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.135  -0.001   0.079   0.043   0.080  -0.086  -0.047  -0.087   0.003   0.001   0.003   0.020   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.075   0.042  -0.085  -0.082  -0.046   0.003   0.003   0.001   0.024   0.020   0.011   0.033
  0.000   0.064  -0.001  -0.007   0.068  -0.003   0.007  -0.074   0.003  -0.000   0.003  -0.000   0.013   0.011  -0.001   0.015
  0.001   0.180  -0.001   0.045   0.101   0.101  -0.050  -0.110  -0.110   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.028   0.070   0.019  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.007  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001  -0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2574: real time      0.2583
    STRESS:  cpu time      2.6647: real time      2.6718
    FORCOR:  cpu time      0.4204: real time      0.4213
    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   965.64470   965.64470   965.64470
  Ewald     158.26840  1951.81358 -3588.79586  1612.71542  -750.26299  1652.63159
  Hartree 23272.79902 24877.35448 19835.23171  1456.10859  -726.37589  1519.44565
  E(xc)   -4581.04796 -4581.17725 -4580.24438     0.37637    -0.13712     0.25596
  Local  -38789.93529-42191.97183-31607.85638 -3067.91197  1483.43477 -3165.82454
  n-local   426.77414   431.94023   417.80265    -3.69243     8.38389     0.83718
  augment  3760.29231  3760.58021  3762.53510     0.45124    -1.35385    -0.98262
  Kinetic 14787.04100 14786.53270 14795.61640     1.90021   -13.97579    -6.40117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16368     0.71682    -0.06605    -0.05258    -0.28698    -0.03796
  in kB      -0.11063     0.48449    -0.04465    -0.03554    -0.19397    -0.02566
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.48
      direct lattice vectors                 reciprocal lattice vectors
    13.723712831  0.056831485  0.015573811     0.072693238  0.041946659 -0.000321559
    -6.817392098 11.814845976  0.046696876    -0.000349184  0.084439496 -0.000431697
     0.021438776  0.074655075 14.585132806    -0.000076503 -0.000315138  0.068564694

  length of vectors
    13.723839340 13.640733157 14.585339624     0.083928138  0.084441321  0.068565461


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.383E+03 0.115E+03 0.138E+03   -.387E+03 -.120E+03 -.142E+03   0.342E+01 0.477E+01 0.405E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.185E+01
   -.335E+03 0.380E+03 -.231E+03   0.339E+03 -.374E+03 0.233E+03   -.434E+01 -.614E+01 -.184E+01
   0.260E+03 -.128E+03 0.972E+02   -.266E+03 0.121E+03 -.996E+02   0.525E+01 0.726E+01 0.236E+01
   0.303E+03 -.287E+03 0.300E+03   -.307E+03 0.280E+03 -.302E+03   0.445E+01 0.633E+01 0.210E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.171E+03 -.180E+03   0.121E+01 0.780E+01 -.295E+01
   0.426E+03 -.109E+03 0.305E+03   -.430E+03 0.103E+03 -.304E+03   0.337E+01 0.605E+01 -.954E+00
   -.286E+03 0.918E+02 -.260E+03   0.289E+03 -.863E+02 0.258E+03   -.276E+01 -.550E+01 0.245E+01
   -.572E+03 0.152E+03 -.401E+03   0.578E+03 -.147E+03 0.398E+03   -.603E+01 -.496E+01 0.294E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.113E+03   0.685E+00 0.154E+01 -.738E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.477E+02 -.148E+03   -.366E+00 0.712E+00 -.733E+00
   -.501E+02 0.187E+03 0.149E+03   0.464E+02 -.190E+03 -.152E+03   0.378E+01 0.307E+01 0.355E+01
   -.285E+03 0.521E+01 -.107E+03   0.285E+03 -.452E+01 0.105E+03   0.990E-01 -.670E+00 0.132E+01
   0.858E+02 -.165E+03 -.901E+02   -.821E+02 0.170E+03 0.941E+02   -.374E+01 -.509E+01 -.405E+01
   0.165E+03 0.163E+03 -.662E+02   -.165E+03 -.161E+03 0.657E+02   -.384E+00 -.137E+01 0.484E+00
   -.116E+03 0.288E+03 0.148E+03   0.110E+03 -.283E+03 -.149E+03   0.553E+01 -.462E+01 0.153E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.396E+01 0.320E+01 -.821E+01
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 -----------------------------------------------------------------------------------------------
   0.513E+01 -.300E+01 -.248E+01   0.205E-11 0.398E-12 0.327E-12   -.558E+01 0.366E+01 0.283E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26356      4.08798      5.19493        -0.178494     -0.015409      0.381637
      1.54037      5.24028     11.29921         0.029799      0.046635     -0.016721
      8.42569      1.28319      6.39665        -0.086979     -0.093990     -0.052721
     -1.51633     10.67565      8.21949         0.005331      0.023027      0.015885
      5.40030      6.69434      3.30047         0.008636     -0.003362      0.001723
     -2.99023      8.00350      8.13139         0.063006      0.030349      0.001402
      3.74919      4.08735      3.31254        -0.025173     -0.015079     -0.036669
      3.16252      7.86888     11.23994         0.028136      0.012256      0.030331
      9.89857      3.93605      6.48069         0.123229      0.067173      0.043689
     -3.66757     11.86218     13.09903         0.012352     -0.010184      0.005083
     -1.52205      2.75326     13.00950        -0.004871     -0.011612      0.001782
      5.37074      9.17786     13.13393         0.015114      0.006021     -0.009415
      8.45563      9.19133      1.63089         0.022566      0.016992     -0.013778
      1.57076      2.77338      1.52204        -0.032867     -0.030435     -0.007727
     10.59294      0.07308      1.53609        -0.044621      0.024582     -0.007789
     -1.51322      5.31608      8.17683         0.026996      0.026782      0.015738
      3.12534      7.85595      8.19321        -0.004444     -0.014622      0.020832
      9.99156      3.89236      3.37633        -0.003161     -0.007794     -0.049528
      5.31854      1.33148      3.36876         0.012898     -0.010584     -0.051902
      1.64006     10.62502     11.21730        -0.007376     -0.006311      0.030716
     -3.04488      8.03708     11.26922        -0.002752      0.002104     -0.005581
      8.40743      6.69541      6.40622         0.001480      0.044964      0.057432
      3.81104      4.09223      6.42692        -0.004506     -0.015569     -0.006899
     -1.50471      2.68354      1.62650         0.038112     -0.004508     -0.001220
     -1.43908     10.72968     11.35602         0.029255      0.027634     -0.103383
     -1.47938      5.29693     11.36604        -0.028319     -0.072385     -0.036386
      5.37250      1.32740      6.49544        -0.067104     -0.119379     -0.065138
      5.40952      9.15592      1.67144         0.005200      0.012864     -0.041574
      5.37111      6.80621      6.44207         0.092806     -0.005320     -0.030719
     -3.65813     11.79057      1.60762         0.035335     -0.002840      0.038284
      1.52299      5.15394      8.16497        -0.062794     -0.008716     -0.032321
      1.55024     10.64994      8.14314        -0.127166     -0.027869      0.119491
      8.40921      1.18002      3.27555         0.008774      0.096702     -0.070654
      8.43137      9.25391     13.01338        -0.060109      0.005002      0.003668
      8.42709      6.65598      3.23460         0.014439      0.002857     -0.000526
     10.64458      0.13759     13.05727         0.004862      0.004306     -0.007429
      1.53304      2.77192     12.95612        -0.058907     -0.027964      0.044421
     11.69759      1.33356      1.96586        -0.008431     -0.014565      0.015670
     -1.90019      9.32714     11.67588        -0.019651     -0.059053      0.005756
      0.01458      5.48666     11.82805         0.051202     -0.001342     -0.003072
     -1.73909      7.00533      8.00176         0.040702      0.002246      0.029463
      1.94525      6.58836      7.87973         0.014418      0.014444     -0.015160
      6.87164      1.46289      6.89390         0.091945      0.016208      0.013356
      4.91023     10.87723     13.11303         0.023783     -0.021993      0.008126
      6.81446      9.48155      2.16274         0.002452      0.009010     -0.003929
     -4.79832     10.61495     12.67466         0.015614      0.023041     -0.025956
      8.94112      2.54922      2.91408         0.018831     -0.032546     -0.025050
      4.93909      5.39063      6.79261         0.002070     -0.013208      0.009148
      4.83917      2.92640      3.12950        -0.031706     -0.023391     -0.027924
      1.98108      8.96521     11.22615        -0.011376      0.015725     -0.015069
      0.04832     10.42418      7.78177         0.042684      0.007599      0.003509
      8.59436      4.94474      6.46389         0.003583     -0.015421      0.080587
      0.12171      2.44123     12.48506         0.026387      0.002212      0.005546
      2.14680      1.11535      1.62576         0.000540      0.031428      0.003720
      6.93356      6.48783      2.76753        -0.065855      0.003964     -0.017119
     11.37489      3.80159      2.32604        -0.007617     -0.004491      0.007111
     -2.30078     11.78164     12.02018        -0.031951      0.030848      0.022064
     -2.08020      4.17631     12.19808         0.013360      0.037709     -0.018918
     10.99581      4.38540      7.52683        -0.067181     -0.026080     -0.059888
      4.37988      7.82358      6.97302        -0.030910      0.027224      0.009513
      4.81300      0.24851      7.46073         0.013281      0.032463     -0.035256
      4.29653      8.18273     12.30731        -0.023391      0.002556     -0.032185
      4.82274      8.05145      2.59695        -0.012528     -0.045128      0.025036
      4.35243      0.20613      2.47052        -0.023268     -0.006404     -0.022039
     -4.18345      7.62630      7.15155        -0.010223     -0.049499     -0.030813
      2.10054      3.89642     12.03972         0.021381      0.050622     -0.051261
      2.51581      3.90916      2.32511        -0.011362      0.024950      0.012952
      2.68762     11.60447     12.16552        -0.006095     -0.019307     -0.015403
      9.04811      7.74491      2.37983         0.019757      0.010435     -0.022993
      2.09680     11.69120      7.14296         0.019433      0.111100     -0.100404
      2.51472      4.15553      7.60018         0.012710     -0.005251     -0.020663
     -4.41246      8.15769     12.32818         0.031032     -0.026049     -0.023525
      9.23530      0.08841      2.62524         0.019088     -0.049648     -0.013888
     -0.06881      2.77850      2.10390         0.003737     -0.005271     -0.002158
      0.00330     10.94672     11.74220         0.023742     -0.004068     -0.004419
     -2.19236      6.58127     11.69337        -0.009713      0.026837     -0.006294
      0.12669      4.88346      7.65564         0.010486      0.010075      0.009289
      2.28325      9.37058      7.90143         0.028423     -0.054101     -0.009808
      4.65378      2.59743      6.82063        -0.009557      0.055945      0.005412
      7.00121      9.10517     12.52148         0.023020      0.005159      0.002989
      4.50418     10.34796      1.84264         0.008872     -0.010375     -0.013425
      2.44935      1.59228     12.74317         0.006361     -0.015757     -0.006633
      9.13650      5.35409      2.95986         0.000753      0.065186     -0.019377
      6.76972      7.07488      6.94898        -0.008088     -0.024737     -0.018819
      6.96575      1.00611      2.88794        -0.080265     -0.002448     -0.001980
     -2.42572      9.51046      7.70000        -0.016267     -0.029779      0.001971
      2.47054      6.44444     11.69286        -0.052090     -0.092536     -0.014152
      4.48016      5.49744      2.88121         0.024604      0.058819     -0.023110
     11.24343      1.45048     12.56744         0.006652      0.010117     -0.002708
     -4.32642     10.50065      2.07042        -0.011929     -0.012491      0.014982
      9.31762      2.45396      6.94905         0.067489      0.066448      0.042636
     -1.58089      2.92152      0.12156        -0.006236     -0.003505     -0.052882
     -1.56893     10.97538      9.80871         0.011953     -0.011388      0.003004
     -1.47856      4.93207      9.90657        -0.002588     -0.003685      0.023135
      3.75715      7.69068      9.75754         0.006778     -0.002046     -0.037031
      5.23831      0.83054      5.07894         0.012872      0.040806      0.093736
      5.41592      8.63240      0.25118         0.008847      0.000731     -0.000718
     -3.16344     11.62941      0.16166         0.005112     -0.006375     -0.045210
     10.47392      3.78519      4.99850         0.046036     -0.029488      0.023934
      5.38895      7.00547      4.89232        -0.017933     -0.023247     -0.033434
     -3.49926      8.14171      9.64499         0.002683      0.000719      0.014907
      1.52351      4.91152      9.71273         0.007644      0.000004      0.046353
      3.25949      4.20308      4.83697         0.003965      0.006572      0.026371
     10.08231      0.31288     14.47496         0.002568      0.007141     -0.002354
      8.49821      9.02577     14.51808        -0.002612      0.016679      0.026297
      8.53982      0.94159      4.81981         0.004349     -0.014767      0.169189
      1.66914     11.21280      9.53884        -0.013076     -0.017585     -0.076538
      1.54308      3.26153     14.38596        -0.001027     -0.008089     -0.017094
      8.42161      7.08031      4.68219         0.013042      0.013777      0.048868
 -----------------------------------------------------------------------------------
    total drift:                               -0.446843      0.652223      0.341258


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23742138 eV

  energy  without entropy=    -1009.23742138  energy(sigma->0) =    -1009.23742138
 
 d Force = 0.8202391E-03[-0.339E-02, 0.503E-02]  d Energy = 0.1553983E-02-0.734E-03
 d Force = 0.2043157E+01[ 0.207E+01, 0.201E+01]  d Ewald  = 0.1901239E+01 0.142E+00


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


    POTLOK:  cpu time      2.2426: real time      2.2509


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


 stress matrix after NEB project (eV)
     -0.16368     -0.05072     -0.03796
     -0.05258      0.71682     -0.28933
     -0.03656     -0.28698     -0.06605
  FORCES: max atom, RMS     0.421597    0.073854
  FORCE total and by dimension    0.771059    0.381637
  Stress total and by dimension    0.848037    0.716815


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


    WAVPRE:  cpu time     10.0208: real time     10.2322
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0022

 real space projection operators:
  total allocation   :      45442.48 KBytes
  max/ min on nodes  :       1575.80        982.58

    ORTHCH:  cpu time      0.1619: real time      0.1622
    POTLOK:  cpu time      2.2201: real time      2.2258
    EDDIAG:  cpu time      0.5075: real time      0.5089
     LOOP+:  cpu time    130.6729: real time    132.6153


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.8018: real time      2.8091
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8090: real time      2.8164

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.6113635E-02  (-0.1839414E+00)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3193690 magnetization       0.0744350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67988.75018373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73331440
  PAW double counting   =     84599.16789949   -92033.29862172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69445187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23130615 eV

  energy without entropy =    -1009.23130615  energy(sigma->0) =    -1009.23130615


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




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


    TRIAL :  cpu time      3.0092: real time      3.0171
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0105: real time      3.0185

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.4116455E-02  (-0.4116457E-02)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3193690 magnetization       0.0744350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67988.75018373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73331440
  PAW double counting   =     84599.16789949   -92033.29862172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69856833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23542260 eV

  energy without entropy =    -1009.23542260  energy(sigma->0) =    -1009.23542260


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




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


    TRIAL :  cpu time      3.3478: real time      3.3564
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3487: real time      3.3577

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.4442522E-03  (-0.4442510E-03)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3193690 magnetization       0.0744350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67988.75018373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73331440
  PAW double counting   =     84599.16789949   -92033.29862172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69901258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23586685 eV

  energy without entropy =    -1009.23586685  energy(sigma->0) =    -1009.23586685


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




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


    TRIAL :  cpu time      2.1715: real time      2.1771
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1723: real time      2.1784

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.1344795E-04  (-0.1344747E-04)
 number of electron     770.9999983 magnetization       1.0000000
 augmentation part      164.3193690 magnetization       0.0744350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67988.75018373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73331440
  PAW double counting   =     84599.16789949   -92033.29862172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69902603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23588030 eV

  energy without entropy =    -1009.23588030  energy(sigma->0) =    -1009.23588030


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9567: real time      1.9619
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      2.1028: real time      2.1084

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.1706634E-05  (-0.1706441E-05)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3325459 magnetization       0.0751822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67988.75018373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73331440
  PAW double counting   =     84599.16789949   -92033.29862172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.69902773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23588201 eV

  energy without entropy =    -1009.23588201  energy(sigma->0) =    -1009.23588201


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      1.7656: real time      1.7701
    TRIAL :  cpu time      1.7953: real time      1.8000
    CORREC:  cpu time      3.0915: real time      3.0996
    CHARGE:  cpu time      0.1497: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.2613: real time      7.2810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7021205E-03  (-0.4173129E-04)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3334414 magnetization       0.0752539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67984.92027223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52357021
  PAW double counting   =     84607.74946169   -92042.37358316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.82649794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23658413 eV

  energy without entropy =    -1009.23658413  energy(sigma->0) =    -1009.23658413


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5122: real time      0.5134
    SETDIJ:  cpu time      1.7508: real time      1.7553
    TRIAL :  cpu time      1.8378: real time      1.8428
    CORREC:  cpu time      3.1094: real time      3.1176
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3566: real time      7.3760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4268013E-04  (-0.3161362E-03)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3261837 magnetization       0.0759549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67985.24113752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53840405
  PAW double counting   =     84607.86104384   -92042.58186183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.42381265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23662681 eV

  energy without entropy =    -1009.23662681  energy(sigma->0) =    -1009.23662681


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7635: real time      1.7680
    TRIAL :  cpu time      1.8276: real time      1.8326
    CORREC:  cpu time      3.1235: real time      3.1318
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.3275: real time      7.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5887519E-04  (-0.2550985E-03)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3313912 magnetization       0.0755477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67987.05205034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66351982
  PAW double counting   =     84603.80888396   -92037.89234588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.37543054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23668568 eV

  energy without entropy =    -1009.23668568  energy(sigma->0) =    -1009.23668568


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4798
    SETDIJ:  cpu time      1.7899: real time      1.7945
    TRIAL :  cpu time      1.8255: real time      1.8303
    CORREC:  cpu time      3.0967: real time      3.1050
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3369: real time      7.3566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2534264E-03  (-0.6950801E-04)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3327549 magnetization       0.0752007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67987.39912126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67345812
  PAW double counting   =     84604.41925204   -92038.85906446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.68220084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23693911 eV

  energy without entropy =    -1009.23693911  energy(sigma->0) =    -1009.23693911


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7687: real time      1.7732
    TRIAL :  cpu time      1.8033: real time      1.8083
    CORREC:  cpu time      3.1162: real time      3.1244
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.3013: real time      7.3205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7073955E-04  (-0.3080274E-04)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3356154 magnetization       0.0750795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67987.02023653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65484247
  PAW double counting   =     84604.25652743   -92038.68198367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.05689684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23700985 eV

  energy without entropy =    -1009.23700985  energy(sigma->0) =    -1009.23700985


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5339: real time      0.5354
    SETDIJ:  cpu time      1.7715: real time      1.7759
    TRIAL :  cpu time      1.8127: real time      1.8177
    CORREC:  cpu time      3.1616: real time      3.1699
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4259: real time      7.4457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530415E-04  (-0.1338273E-04)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3359789 magnetization       0.0751169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67986.84855338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64237694
  PAW double counting   =     84604.57999751   -92039.14380537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.07778815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23703515 eV

  energy without entropy =    -1009.23703515  energy(sigma->0) =    -1009.23703515


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




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


    POTLOK:  cpu time      0.4806: real time      0.4819
    SETDIJ:  cpu time      1.7543: real time      1.7588
    TRIAL :  cpu time      1.8710: real time      1.8761
    CORREC:  cpu time      3.1651: real time      3.1735
    EDDIAG:  cpu time      0.4984: real time      0.4996
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.9202: real time      7.9413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2562490E-05  (-0.5193352E-05)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3353604 magnetization       0.0751725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.75070958
  Ewald energy   TEWEN  =     -1477.41681388
  -Hartree energ DENC   =    -67986.73547826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63495818
  PAW double counting   =     84604.77085156   -92039.35680973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.16129677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23703772 eV

  energy without entropy =    -1009.23703772  energy(sigma->0) =    -1009.23703772


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


  average scaling for gradient   0.6265


 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 -86.8757       2 -53.8428       3 -54.3020       4 -54.1584       5 -53.8152
       6 -51.8109       7 -51.7804       8 -51.9249       9 -52.2956      10-105.9555
      11-105.8148      12-105.3643      13-105.7900      14-105.2804      15-105.8963
      16-104.9417      17-105.6582      18-105.4415      19-105.4916      20-105.6171
      21-105.3546      22-105.2773      23-105.6046      24 -84.8042      25 -85.4577
      26 -85.2084      27 -86.0017      28 -85.3545      29 -85.3050      30 -84.8990
      31 -85.2510      32 -86.0122      33 -85.3966      34 -84.8316      35 -85.2851
      36 -84.9702      37 -85.3613      38-125.2235      39-125.4842      40-126.2214
      41-123.5681      42-125.3991      43-126.8382      44-125.1956      45-125.5079
      46-125.2424      47-125.4423      48-125.4554      49-123.7861      50-123.9399
      51-126.7704      52-124.7431      53-125.4939      54-125.1507      55-126.2499
      56-124.9693      57-125.5286      58-125.3412      59-123.8664      60-125.3774
      61-126.6210      62-123.8022      63-126.1897      64-125.0949      65-123.7428
      66-126.2233      67-123.5808      68-125.2981      69-125.3592      70-126.6828
      71-125.3201      72-125.0244      73-125.4388      74-124.9507      75-125.4729
      76-125.3377      77-125.1075      78-125.9163      79-125.8881      80-124.9894
      81-125.5882      82-125.5918      83-125.4351      84-125.2099      85-125.4108
      86-125.1104      87-125.0142      88-124.9500      89-125.2111      90-125.1644
      91-125.4165      92-125.2387      93-126.5492      94-125.1828      95-123.8181
      96-125.8565      97-125.3755      98-125.2470      99-123.9743     100-126.3141
     101-123.7144     102-126.2865     103-123.8138     104-125.2716     105-125.2291
     106-126.5826     107-125.8686     108-125.3569     109-125.3082
 
 
 
 E-fermi :   1.2247     XC(G=0):  -6.4534     alpha+bet : -5.9332

 Fermi energy:         1.2247157612

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2567      1.00000
      2    -140.1041      1.00000
      3    -139.7896      1.00000
      4    -139.7655      1.00000
      5    -138.2311      1.00000
      6    -137.8593      1.00000
      7    -137.7453      1.00000
      8    -137.7158      1.00000
      9    -114.2815      1.00000
     10    -106.7797      1.00000
     11    -106.7207      1.00000
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    520       9.5197      0.00000
 Fermi energy:         1.2247157612

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2566      1.00000
      2    -140.1040      1.00000
      3    -139.7897      1.00000
      4    -139.7653      1.00000
      5    -138.2312      1.00000
      6    -137.8593      1.00000
      7    -137.7453      1.00000
      8    -137.7158      1.00000
      9    -114.1481      1.00000
     10    -106.7797      1.00000
     11    -106.7207      1.00000
     12    -106.6382      1.00000
     13    -106.6140      1.00000
     14    -106.4836      1.00000
     15    -106.4411      1.00000
     16    -106.4291      1.00000
     17    -106.3172      1.00000
     18    -106.2649      1.00000
     19    -106.1882      1.00000
     20    -106.1776      1.00000
     21    -106.1035      1.00000
     22    -106.0991      1.00000
     23    -105.7645      1.00000
     24     -94.5034      1.00000
     25     -94.4871      1.00000
     26     -94.4316      1.00000
     27     -94.3569      1.00000
     28     -94.3358      1.00000
     29     -94.2763      1.00000
     30     -94.0339      1.00000
     31     -94.0214      1.00000
     32     -94.0087      1.00000
     33     -93.9947      1.00000
     34     -93.9693      1.00000
     35     -93.9435      1.00000
     36     -92.4803      1.00000
     37     -92.4466      1.00000
     38     -92.4152      1.00000
     39     -92.1056      1.00000
     40     -92.0653      1.00000
     41     -92.0535      1.00000
     42     -91.9994      1.00000
     43     -91.9613      1.00000
     44     -91.9404      1.00000
     45     -91.9398      1.00000
     46     -91.9200      1.00000
     47     -91.9077      1.00000
     48     -70.0709      1.00000
     49     -70.0533      1.00000
     50     -69.9893      1.00000
     51     -66.5189      1.00000
     52     -66.5077      1.00000
     53     -66.4994      1.00000
     54     -66.4625      1.00000
     55     -66.4471      1.00000
     56     -66.4389      1.00000
     57     -66.3791      1.00000
     58     -66.3715      1.00000
     59     -66.3539      1.00000
     60     -66.3504      1.00000
     61     -66.3473      1.00000
     62     -66.3263      1.00000
     63     -66.2368      1.00000
     64     -66.2219      1.00000
     65     -66.1970      1.00000
     66     -66.1803      1.00000
     67     -66.1758      1.00000
     68     -66.1714      1.00000
     69     -66.1703      1.00000
     70     -66.1397      1.00000
     71     -66.1215      1.00000
     72     -66.0757      1.00000
     73     -66.0468      1.00000
     74     -66.0165      1.00000
     75     -66.0131      1.00000
     76     -65.9995      1.00000
     77     -65.9658      1.00000
     78     -65.9440      1.00000
     79     -65.9326      1.00000
     80     -65.9253      1.00000
     81     -65.9114      1.00000
     82     -65.8811      1.00000
     83     -65.8750      1.00000
     84     -65.8638      1.00000
     85     -65.8573      1.00000
     86     -65.8390      1.00000
     87     -65.8347      1.00000
     88     -65.7946      1.00000
     89     -65.7927      1.00000
     90     -65.5304      1.00000
     91     -65.4878      1.00000
     92     -65.4600      1.00000
     93     -25.6020      1.00000
     94     -25.2662      1.00000
     95     -24.9228      1.00000
     96     -24.8962      1.00000
     97     -24.8640      1.00000
     98     -24.8057      1.00000
     99     -24.6544      1.00000
    100     -24.6123      1.00000
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    114     -22.7789      1.00000
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    117     -22.5355      1.00000
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    120     -22.4531      1.00000
    121     -22.3336      1.00000
    122     -22.3019      1.00000
    123     -22.2611      1.00000
    124     -22.1929      1.00000
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    140     -21.8471      1.00000
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    143     -21.7702      1.00000
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    172     -12.1090      1.00000
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    174     -12.0319      1.00000
    175     -11.7373      1.00000
    176     -11.7130      1.00000
    177     -11.6733      1.00000
    178     -11.4294      1.00000
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    180     -10.7533      1.00000
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    182     -10.6861      1.00000
    183     -10.6433      1.00000
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    185     -10.2500      1.00000
    186     -10.1908      1.00000
    187     -10.1078      1.00000
    188     -10.0998      1.00000
    189     -10.0417      1.00000
    190      -9.9705      1.00000
    191      -9.8812      1.00000
    192      -9.8368      1.00000
    193      -9.7568      1.00000
    194      -9.7143      1.00000
    195      -9.6221      1.00000
    196      -9.5913      1.00000
    197      -9.4742      1.00000
    198      -9.4372      1.00000
    199      -9.3622      1.00000
    200      -9.3129      1.00000
    201      -9.2615      1.00000
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    203      -9.0900      1.00000
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    207      -8.8936      1.00000
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    212      -8.7702      1.00000
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    219      -8.4523      1.00000
    220      -8.4013      1.00000
    221      -8.3734      1.00000
    222      -8.2701      1.00000
    223      -8.1918      1.00000
    224      -8.1504      1.00000
    225      -7.9150      1.00000
    226      -7.7620      1.00000
    227      -7.5801      1.00000
    228      -7.5206      1.00000
    229      -7.4319      1.00000
    230      -7.4107      1.00000
    231      -7.3585      1.00000
    232      -7.3012      1.00000
    233      -7.1149      1.00000
    234      -7.1108      1.00000
    235      -7.0401      1.00000
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    237      -6.9650      1.00000
    238      -6.8880      1.00000
    239      -6.8556      1.00000
    240      -6.7796      1.00000
    241      -6.7735      1.00000
    242      -6.7089      1.00000
    243      -6.6483      1.00000
    244      -6.5939      1.00000
    245      -6.5474      1.00000
    246      -6.5270      1.00000
    247      -6.5173      1.00000
    248      -6.5004      1.00000
    249      -6.4534      1.00000
    250      -6.4371      1.00000
    251      -6.4168      1.00000
    252      -6.4041      1.00000
    253      -6.3894      1.00000
    254      -6.3710      1.00000
    255      -6.3495      1.00000
    256      -6.3063      1.00000
    257      -6.2918      1.00000
    258      -6.2540      1.00000
    259      -6.2291      1.00000
    260      -6.2053      1.00000
    261      -6.1621      1.00000
    262      -6.1591      1.00000
    263      -6.1475      1.00000
    264      -6.0685      1.00000
    265      -6.0396      1.00000
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    267      -5.9150      1.00000
    268      -5.8733      1.00000
    269      -5.8194      1.00000
    270      -5.7955      1.00000
    271      -5.7814      1.00000
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    275      -5.6532      1.00000
    276      -5.6352      1.00000
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    279      -5.5231      1.00000
    280      -5.5087      1.00000
    281      -5.4843      1.00000
    282      -5.4314      1.00000
    283      -5.4128      1.00000
    284      -5.3991      1.00000
    285      -5.3538      1.00000
    286      -5.3176      1.00000
    287      -5.3090      1.00000
    288      -5.2880      1.00000
    289      -5.2761      1.00000
    290      -5.2447      1.00000
    291      -5.2422      1.00000
    292      -5.2048      1.00000
    293      -5.1840      1.00000
    294      -5.1593      1.00000
    295      -5.1157      1.00000
    296      -5.1090      1.00000
    297      -5.0902      1.00000
    298      -5.0789      1.00000
    299      -5.0648      1.00000
    300      -5.0488      1.00000
    301      -5.0151      1.00000
    302      -5.0057      1.00000
    303      -4.9965      1.00000
    304      -4.9672      1.00000
    305      -4.9555      1.00000
    306      -4.9495      1.00000
    307      -4.9031      1.00000
    308      -4.8835      1.00000
    309      -4.8614      1.00000
    310      -4.8481      1.00000
    311      -4.8008      1.00000
    312      -4.7468      1.00000
    313      -4.6786      1.00000
    314      -4.6393      1.00000
    315      -4.6220      1.00000
    316      -4.5836      1.00000
    317      -4.5739      1.00000
    318      -4.5269      1.00000
    319      -4.4792      1.00000
    320      -4.4516      1.00000
    321      -4.4115      1.00000
    322      -4.3249      1.00000
    323      -4.3096      1.00000
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    325      -4.2726      1.00000
    326      -4.2659      1.00000
    327      -4.2245      1.00000
    328      -4.2131      1.00000
    329      -4.1808      1.00000
    330      -4.1655      1.00000
    331      -4.1222      1.00000
    332      -4.0975      1.00000
    333      -4.0891      1.00000
    334      -4.0687      1.00000
    335      -4.0421      1.00000
    336      -4.0203      1.00000
    337      -3.9825      1.00000
    338      -3.9667      1.00000
    339      -3.9509      1.00000
    340      -3.9491      1.00000
    341      -3.9324      1.00000
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    343      -3.9002      1.00000
    344      -3.8795      1.00000
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    347      -3.8091      1.00000
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    351      -3.7563      1.00000
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    355      -3.6358      1.00000
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    360      -3.4437      1.00000
    361      -3.4296      1.00000
    362      -3.3929      1.00000
    363      -3.3401      1.00000
    364      -3.3065      1.00000
    365      -3.2923      1.00000
    366      -3.2662      1.00000
    367      -3.2490      1.00000
    368      -3.2295      1.00000
    369      -3.1652      1.00000
    370      -2.9952      1.00000
    371      -2.8712      1.00000
    372      -2.8444      1.00000
    373      -2.7747      1.00000
    374      -2.7610      1.00000
    375      -2.7363      1.00000
    376      -2.6946      1.00000
    377      -2.6590      1.00000
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    379      -2.4216      1.00000
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    381      -0.6668      1.00000
    382      -0.6607      1.00000
    383      -0.6103      1.00000
    384      -0.4674      1.00000
    385      -0.2558      1.00000
    386       2.0137      0.00000
    387       3.5030      0.00000
    388       4.0605      0.00000
    389       4.2043      0.00000
    390       4.5645      0.00000
    391       4.6265      0.00000
    392       4.7327      0.00000
    393       4.7794      0.00000
    394       4.9483      0.00000
    395       5.1308      0.00000
    396       5.1955      0.00000
    397       5.3397      0.00000
    398       5.4503      0.00000
    399       5.5033      0.00000
    400       5.5469      0.00000
    401       5.5723      0.00000
    402       5.6058      0.00000
    403       5.6623      0.00000
    404       5.6738      0.00000
    405       5.7527      0.00000
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    407       5.8882      0.00000
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    409       6.0442      0.00000
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    411       6.2398      0.00000
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    413       6.3554      0.00000
    414       6.3776      0.00000
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    416       6.4652      0.00000
    417       6.5577      0.00000
    418       6.5664      0.00000
    419       6.6283      0.00000
    420       6.6381      0.00000
    421       6.6657      0.00000
    422       6.6751      0.00000
    423       6.7371      0.00000
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    425       6.8166      0.00000
    426       6.8434      0.00000
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    428       6.9127      0.00000
    429       6.9254      0.00000
    430       6.9379      0.00000
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    432       6.9961      0.00000
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    480       8.2432      0.00000
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    485       8.4320      0.00000
    486       8.4464      0.00000
    487       8.4683      0.00000
    488       8.4952      0.00000
    489       8.5579      0.00000
    490       8.6052      0.00000
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    492       8.6437      0.00000
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    508       9.1165      0.00000
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    511       9.2128      0.00000
    512       9.2516      0.00000
    513       9.2649      0.00000
    514       9.2941      0.00000
    515       9.3322      0.00000
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    517       9.4146      0.00000
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    519       9.4596      0.00000
    520       9.5238      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.917  16.121 -16.342  -0.004   0.013   0.003  -0.004   0.011
 16.121   3.725  -6.564   0.005   0.005   0.005   0.006   0.006
-16.342  -6.564  15.464  -0.006  -0.006  -0.006   0.001  -0.001
 -0.004   0.005  -0.006 -73.514   0.018   0.040 -64.089   0.016
  0.013   0.005  -0.006   0.018 -73.411  -0.013   0.016 -64.002
  0.003   0.005  -0.006   0.040  -0.013 -73.444   0.035  -0.009
 -0.004   0.006   0.001 -64.089   0.016   0.035 -55.927   0.014
  0.011   0.006  -0.001   0.016 -64.002  -0.009   0.014 -55.854
  0.002   0.006  -0.002   0.035  -0.009 -64.029   0.031  -0.007
 -0.025  -0.011   0.040   8.408   0.002   0.013   4.867  -0.003
 -0.022  -0.015   0.041   0.002   8.468  -0.014  -0.003   4.916
 -0.021  -0.013   0.029   0.013  -0.014   8.446   0.006  -0.020
  0.046  -0.003   0.026  -0.002  -0.002  -0.008  -0.000   0.000
  0.022   0.001   0.022   0.003  -0.012  -0.002   0.004  -0.008
  0.042  -0.009   0.018   0.003   0.006  -0.000   0.003   0.007
 -0.009   0.008   0.026  -0.002  -0.005   0.004   0.000  -0.002
  0.039  -0.007   0.021   0.009   0.000  -0.003   0.009   0.001
 -0.023   0.008  -0.050   0.009   0.010   0.019   0.008   0.007
 -0.001   0.006  -0.047   0.005   0.018   0.010   0.006   0.017
 -0.040   0.008  -0.004  -0.003   0.000   0.001  -0.004   0.002
  0.036   0.004  -0.070   0.010   0.018   0.014   0.007   0.015
 -0.029   0.008  -0.023  -0.003   0.004   0.007  -0.006   0.003
  0.006  -0.021   0.014  -0.017  -0.015  -0.031  -0.018  -0.015
 -0.012  -0.021   0.012  -0.017  -0.026  -0.015  -0.017  -0.025
  0.035  -0.004   0.005   0.005  -0.014   0.001   0.005  -0.014
 -0.049  -0.030   0.009  -0.015  -0.030  -0.032  -0.015  -0.030
  0.023  -0.009   0.007   0.003  -0.008  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.001
 -0.003  -0.000   0.011  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.004  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.006  -0.010  -0.003   0.006   0.010   0.015   0.001   0.006
 -0.001  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.001   0.010  -0.027
 -0.003  -0.005  -0.001   0.024   0.009   0.006   0.021   0.004
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.884  16.082 -16.340   0.006   0.033   0.021   0.006   0.030
 16.082   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.005
-16.340  -6.501  15.849   0.022   0.035   0.034   0.013   0.022
  0.006   0.000   0.022 -73.378   0.003   0.015 -63.982   0.009
  0.033  -0.006   0.035   0.003 -73.333  -0.007   0.009 -63.937
  0.021  -0.004   0.034   0.015  -0.007 -73.359   0.019   0.003
  0.006  -0.000   0.013 -63.982   0.009   0.019 -55.839   0.012
  0.030  -0.005   0.022   0.009 -63.937   0.003   0.012 -55.795
  0.019  -0.005   0.019   0.019   0.003 -63.959   0.021   0.009
  0.007  -0.001  -0.026   8.500  -0.060  -0.055   4.958  -0.066
  0.030   0.001  -0.031  -0.060   8.450  -0.089  -0.066   4.900
  0.027   0.003  -0.045  -0.055  -0.089   8.446  -0.062  -0.098
  0.020   0.030  -0.038   0.005   0.011   0.003   0.002   0.010
  0.008   0.031  -0.039   0.011  -0.001   0.011   0.008  -0.002
  0.022   0.008  -0.015   0.008   0.011   0.003   0.007   0.008
  0.000   0.046  -0.053   0.011   0.012   0.021   0.010   0.008
  0.012   0.015  -0.021   0.017   0.005   0.001   0.017   0.005
  0.031  -0.015  -0.067  -0.007  -0.008  -0.001  -0.008  -0.006
  0.042  -0.016  -0.070  -0.012  -0.002  -0.008  -0.011  -0.001
 -0.006  -0.003  -0.011  -0.006  -0.014  -0.001  -0.004  -0.013
  0.071  -0.024  -0.109  -0.008  -0.014  -0.018  -0.006  -0.012
  0.014  -0.007  -0.030  -0.010  -0.003  -0.006  -0.007  -0.002
 -0.080  -0.041   0.021   0.030   0.008   0.017   0.029   0.008
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.022
 -0.014  -0.011   0.008  -0.003   0.035  -0.012  -0.003   0.034
 -0.135  -0.060   0.032   0.008   0.039   0.037   0.008   0.038
 -0.039  -0.019   0.009  -0.011   0.002   0.030  -0.012   0.002
  0.003   0.002   0.000   0.015   0.011   0.027   0.012   0.008
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.013   0.002  -0.019  -0.009   0.003
  0.001   0.002   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.008   0.000  -0.003  -0.032  -0.032  -0.054  -0.033  -0.030
 -0.007   0.005  -0.004  -0.042  -0.077  -0.068  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.045  -0.022  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.027   0.022  -0.001
 -0.003   0.004  -0.002  -0.022  -0.050  -0.043  -0.019  -0.059
 -0.004   0.000  -0.002  -0.011  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.114   0.080   0.039  -0.123  -0.086  -0.042   0.004   0.004   0.003  -0.158  -0.156  -0.040  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.114  -0.002   2.293   0.273   0.298  -0.328  -0.291  -0.319   0.011   0.008   0.008   0.020   0.025  -0.015   0.046
  0.001   0.080  -0.002   0.273   2.439   0.376  -0.291  -0.483  -0.401   0.008   0.015   0.010   0.030   0.035   0.014   0.043
  0.001   0.039  -0.002   0.298   0.376   2.514  -0.319  -0.401  -0.564   0.008   0.010   0.017   0.077   0.044   0.005   0.082
 -0.000  -0.123   0.001  -0.328  -0.291  -0.319   0.369   0.311   0.341  -0.010  -0.008  -0.009  -0.021  -0.027   0.016  -0.050
 -0.001  -0.086   0.002  -0.291  -0.483  -0.401   0.311   0.533   0.428  -0.008  -0.014  -0.011  -0.033  -0.038  -0.015  -0.047
 -0.001  -0.042   0.002  -0.319  -0.401  -0.564   0.341   0.428   0.621  -0.009  -0.011  -0.016  -0.083  -0.048  -0.006  -0.089
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.017  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.003
 -0.001  -0.158   0.000   0.020   0.030   0.077  -0.021  -0.033  -0.083   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.025   0.035   0.044  -0.027  -0.038  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.039
 -0.000  -0.040  -0.000  -0.015   0.014   0.005   0.016  -0.015  -0.006  -0.000  -0.000   0.001  -0.016  -0.011   1.999  -0.015
 -0.001  -0.224   0.000   0.046   0.043   0.082  -0.050  -0.047  -0.089   0.002   0.001   0.003  -0.039  -0.039  -0.015   1.949
 -0.000  -0.072   0.000   0.027   0.024   0.003  -0.029  -0.026  -0.003   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.028   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
  0.000  -0.007   0.000  -0.001  -0.010  -0.001   0.002   0.012   0.000  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.040   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.020  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.002   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
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 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.002
 -0.000   0.002   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.003
 -0.001   0.002   0.000  -0.002  -0.009  -0.015   0.004   0.008   0.011  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.647  -0.001   0.283   0.317   0.331  -0.309  -0.346  -0.361   0.009   0.010   0.010   0.134   0.132   0.065   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.283  -0.001   0.121   0.116   0.123  -0.129  -0.130  -0.137   0.004   0.003   0.004   0.079   0.078  -0.006   0.046
  0.001   0.317  -0.001   0.116   0.145   0.138  -0.130  -0.161  -0.155   0.003   0.004   0.004   0.042   0.074   0.068   0.100
  0.001   0.331  -0.001   0.123   0.138   0.160  -0.137  -0.155  -0.177   0.004   0.004   0.005   0.080   0.043  -0.002   0.103
 -0.000  -0.309   0.001  -0.129  -0.130  -0.137   0.137   0.146   0.154  -0.004  -0.004  -0.005  -0.086  -0.085   0.007  -0.050
 -0.001  -0.346   0.001  -0.130  -0.161  -0.155   0.146   0.178   0.175  -0.004  -0.005  -0.005  -0.046  -0.081  -0.074  -0.109
 -0.001  -0.361   0.001  -0.137  -0.155  -0.177   0.154   0.175   0.194  -0.005  -0.005  -0.006  -0.087  -0.046   0.002  -0.112
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.005  -0.005  -0.006   0.000   0.000   0.000   0.003   0.002  -0.000   0.004
  0.000   0.134  -0.001   0.079   0.042   0.080  -0.086  -0.046  -0.087   0.003   0.002   0.003   0.020   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.074   0.043  -0.085  -0.081  -0.046   0.003   0.003   0.002   0.024   0.020   0.011   0.033
  0.000   0.065  -0.001  -0.006   0.068  -0.002   0.007  -0.074   0.002  -0.000   0.003  -0.000   0.013   0.011  -0.000   0.015
  0.001   0.180  -0.001   0.046   0.100   0.103  -0.050  -0.109  -0.112   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.027   0.069   0.018  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
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  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
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 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0069: real time      0.0069
    FORNL :  cpu time      0.2574: real time      0.2583
    STRESS:  cpu time      2.7277: real time      2.7348
    FORCOR:  cpu time      0.4211: real time      0.4223
    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   965.75071   965.75071   965.75071
  Ewald     159.26731  1958.00687 -3595.03036  1612.18989  -750.94253  1651.24990
  Hartree 23274.07965 24881.32669 19831.26158  1456.26583  -726.58554  1518.51099
  E(xc)   -4581.09128 -4581.21931 -4580.29028     0.37860    -0.13973     0.25658
  Local  -38792.68750-42202.44812-31598.25253 -3067.59680  1484.33501 -3163.53065
  n-local   427.34590   432.60734   418.30196    -3.75476     8.36725     0.81130
  augment  3760.86267  3761.15705  3763.08252     0.44321    -1.36715    -0.99544
  Kinetic 14786.81779 14786.34755 14795.40881     1.92138   -14.04228    -6.42316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.34525     1.52878     0.23241    -0.15265    -0.37497    -0.12048
  in kB       0.23338     1.03340     0.15710    -0.10319    -0.25347    -0.08144
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.22
      direct lattice vectors                 reciprocal lattice vectors
    13.723453379  0.057065233  0.015988887     0.072693904  0.041948261 -0.000324703
    -6.817060237 11.813931887  0.046746287    -0.000350637  0.084445209 -0.000433560
     0.021883165  0.074972289 14.584795500    -0.000078568 -0.000316645  0.068566300

  length of vectors
    13.723581338 13.639775735 14.585004611     0.083929529  0.084447050  0.068567076


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.384E+03 0.115E+03 0.137E+03   -.387E+03 -.120E+03 -.140E+03   0.349E+01 0.472E+01 0.373E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.611E+01 -.184E+01
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 -----------------------------------------------------------------------------------------------
   0.514E+01 -.263E+01 -.247E+01   -.256E-12 0.153E-11 0.412E-12   -.541E+01 0.325E+01 0.255E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26212      4.08865      5.20174         0.005991      0.005880      0.191033
      1.54070      5.23994     11.29899         0.045428      0.074126     -0.008592
      8.42592      1.28375      6.39726        -0.111483     -0.159354     -0.127115
     -1.51596     10.67503      8.21923         0.008786      0.031626      0.040623
      5.40025      6.69395      3.30031         0.018446     -0.018659      0.012828
     -2.98964      8.00287      8.13133         0.070325      0.055227      0.002476
      3.74921      4.08723      3.31255        -0.038453     -0.016265     -0.052578
      3.16286      7.86860     11.23961         0.049011      0.024854      0.061609
      9.89878      3.93521      6.48030         0.170613      0.082392      0.058545
     -3.66697     11.86161     13.09882         0.022395     -0.014698      0.009386
     -1.52154      2.75324     13.00930        -0.008188     -0.009724      0.007843
      5.37115      9.17771     13.13392         0.012861     -0.000082     -0.007999
      8.45554      9.19103      1.63124         0.027298      0.014164     -0.014920
      1.57079      2.77325      1.52207        -0.029135     -0.027155     -0.003359
     10.59334      0.07317      1.53617        -0.085116      0.036925      0.009811
     -1.51315      5.31583      8.17673         0.056281      0.045926      0.023015
      3.12555      7.85577      8.19317         0.003193     -0.018300      0.029424
      9.99113      3.89193      3.37666        -0.027984     -0.012275     -0.048259
      5.31841      1.33179      3.36900         0.033232     -0.019810     -0.065858
      1.64063     10.62455     11.21731        -0.015431     -0.004398      0.040403
     -3.04433      8.03673     11.26915        -0.006557      0.007172     -0.009065
      8.40765      6.69534      6.40627         0.001938      0.060686      0.057893
      3.81124      4.09219      6.42678        -0.016043     -0.011690     -0.004326
     -1.50486      2.68349      1.62658         0.054543     -0.007701      0.001295
     -1.43859     10.72908     11.35617         0.041517      0.038419     -0.130140
     -1.47870      5.29695     11.36587        -0.049223     -0.100849     -0.040250
      5.37294      1.32820      6.49565        -0.107975     -0.178704     -0.089059
      5.40947      9.15538      1.67172         0.017561      0.007973     -0.045332
      5.37090      6.80607      6.44217         0.122580     -0.008430     -0.029687
     -3.65778     11.78984      1.60763         0.044617     -0.007856      0.057707
      1.52342      5.15372      8.16490        -0.082536     -0.010402     -0.047041
      1.55100     10.64949      8.14275        -0.178724     -0.033286      0.166342
      8.40938      1.17970      3.27577        -0.003527      0.133896     -0.079992
      8.43192      9.25369     13.01336        -0.081312      0.008327      0.013534
      8.42720      6.65548      3.23473         0.013246      0.007504      0.015340
     10.64475      0.13809     13.05732         0.003163      0.006729     -0.010203
      1.53368      2.77210     12.95576        -0.087471     -0.036755      0.062407
     11.69738      1.33370      1.96603        -0.010731     -0.013131      0.029041
     -1.89964      9.32693     11.67561        -0.029308     -0.082349      0.023225
      0.01488      5.48650     11.82766         0.064256     -0.002781      0.001679
     -1.73806      7.00544      8.00208         0.055315      0.004303      0.033761
      1.94562      6.58813      7.87963         0.017221      0.017806     -0.015235
      6.87128      1.46290      6.89386         0.142474     -0.013673      0.016543
      4.91072     10.87693     13.11317         0.022762     -0.019125      0.014890
      6.81459      9.48106      2.16312        -0.019652      0.002367     -0.003063
     -4.79755     10.61434     12.67422         0.017416      0.025960     -0.026475
      8.94121      2.54885      2.91449         0.009950      0.043086     -0.006949
      4.93914      5.39057      6.79287        -0.031440      0.006408      0.023119
      4.83859      2.92614      3.12903        -0.019492     -0.008152     -0.045399
      1.98160      8.96476     11.22598        -0.019879      0.020109     -0.009523
      0.04842     10.42357      7.78153         0.071547      0.010746     -0.001706
      8.59600      4.94528      6.46555         0.055313     -0.025040      0.043272
      0.12195      2.44141     12.48466         0.043506      0.009325      0.010487
      2.14683      1.11535      1.62562         0.000668      0.035336      0.005956
      6.93384      6.48775      2.76792        -0.063059     -0.030312     -0.003082
     11.37466      3.80166      2.32652        -0.020934      0.003643      0.019362
     -2.30013     11.78090     12.01988        -0.045000      0.046663      0.042333
     -2.07981      4.17600     12.19807         0.014672      0.056259     -0.019931
     10.99581      4.38654      7.52760        -0.111225     -0.065205     -0.106868
      4.38025      7.82329      6.97312        -0.050519      0.052684      0.017685
      4.81301      0.24852      7.46066         0.003923      0.050493     -0.045172
      4.29693      8.18267     12.30731        -0.028251      0.000932     -0.031183
      4.82275      8.05114      2.59724        -0.009840     -0.048461      0.026256
      4.35278      0.20617      2.47068        -0.032606     -0.012251     -0.037473
     -4.18227      7.62524      7.15157        -0.020254     -0.054248     -0.045661
      2.10090      3.89626     12.03956         0.019637      0.064520     -0.054839
      2.51544      3.90931      2.32512        -0.012298      0.034458      0.015891
      2.68834     11.60366     12.16543        -0.003022     -0.012776     -0.004360
      9.04793      7.74482      2.38021         0.016510     -0.010494     -0.019660
      2.09711     11.69019      7.14319         0.023810      0.149491     -0.131947
      2.51500      4.15534      7.59993         0.005850     -0.007272     -0.018679
     -4.41188      8.15730     12.32801         0.037364     -0.037319     -0.021499
      9.23526      0.08902      2.62543         0.052104     -0.087426     -0.039199
     -0.06862      2.77808      2.10369        -0.015257     -0.003610      0.004672
      0.00383     10.94619     11.74213         0.028699     -0.001162      0.010444
     -2.19177      6.58107     11.69289        -0.013035      0.030178      0.004996
      0.12691      4.88319      7.65551         0.014659      0.006114      0.009222
      2.28355      9.37035      7.90143         0.043414     -0.068902     -0.015937
      4.65380      2.59749      6.82060        -0.044649      0.055958      0.019944
      7.00147      9.10489     12.52151         0.034035      0.003808      0.007729
      4.50417     10.34740      1.84275         0.008577     -0.018847     -0.007214
      2.44977      1.59241     12.74293         0.007793     -0.015244     -0.004071
      9.13692      5.35368      2.96034        -0.037133      0.037737      0.012397
      6.76988      7.07465      6.94913        -0.007280     -0.009309     -0.025476
      6.96618      1.00688      2.88840        -0.116804      0.016091     -0.016760
     -2.42520      9.51021      7.69990        -0.042835     -0.055295     -0.007190
      2.47123      6.44456     11.69275        -0.074951     -0.128007     -0.010132
      4.48010      5.49704      2.88112         0.046719      0.064813     -0.028934
     11.24377      1.45089     12.56729        -0.004455      0.004119      0.000337
     -4.32625     10.49997      2.07038        -0.010737     -0.010106      0.020286
      9.31757      2.45354      6.94923         0.098983      0.077923      0.027014
     -1.58079      2.92095      0.12174        -0.012592      0.003239     -0.049715
     -1.56845     10.97479      9.80853         0.010153     -0.006664      0.019303
     -1.47814      4.93176      9.90625        -0.000129     -0.008452      0.048670
      3.75740      7.69035      9.75759         0.009594     -0.002429     -0.051799
      5.23850      0.83090      5.07868         0.015329      0.043012      0.103125
      5.41602      8.63180      0.25129         0.007955     -0.002097      0.022177
     -3.16348     11.62837      0.16185         0.009967     -0.006703     -0.051578
     10.47409      3.78518      4.99825         0.010206     -0.037203      0.032762
      5.38912      7.00505      4.89246        -0.015891     -0.021585     -0.066511
     -3.49878      8.14126      9.64478        -0.006793      0.000963      0.030981
      1.52384      4.91145      9.71236         0.009220     -0.000608      0.069025
      3.25981      4.20311      4.83682        -0.002860      0.013276      0.018458
     10.08259      0.31335     14.47506        -0.003546      0.009630     -0.004450
      8.49863      9.02589     14.51811        -0.003817      0.012917      0.028298
      8.53967      0.94240      4.81878         0.017157      0.005850      0.255384
      1.66954     11.21215      9.53904        -0.009386     -0.014088     -0.092609
      1.54354      3.26165     14.38576        -0.000230     -0.005664     -0.028371
      8.42175      7.08018      4.68227         0.009266     -0.019661      0.032185
 -----------------------------------------------------------------------------------
    total drift:                               -0.269389      0.620748      0.075085


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23703772 eV

  energy  without entropy=    -1009.23703772  energy(sigma->0) =    -1009.23703772
 
 d Force = 0.5900989E-03[-0.517E-03, 0.170E-02]  d Energy =-0.3836610E-03 0.974E-03
 d Force =-0.1028878E+01[-0.102E+01,-0.104E+01]  d Ewald  =-0.9576739E+00-0.712E-01


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


    POTLOK:  cpu time      2.2145: real time      2.2201


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


 stress matrix after NEB project (eV)
      0.34525     -0.15079     -0.12048
     -0.15265      1.52878     -0.37727
     -0.11916     -0.37497      0.23241
  FORCES: max atom, RMS     0.256026    0.087018
  FORCE total and by dimension    0.908496    0.255384
  Stress total and by dimension    1.693538    1.528780


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


    WAVPRE:  cpu time      0.0172: real time      0.0174
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45441.29 KBytes
  max/ min on nodes  :       1575.80        982.27

    ORTHCH:  cpu time      0.1616: real time      0.1620
    POTLOK:  cpu time      2.2106: real time      2.2162
    EDDIAG:  cpu time      0.4850: real time      0.4865
     LOOP+:  cpu time     75.6473: real time     75.8510


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.7706: real time      2.7779
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7781: real time      2.7854

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) :-0.4303655E-04  (-0.1553508E-01)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3353604 magnetization       0.0751725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67985.70173368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58671692
  PAW double counting   =     84604.88347435   -92039.44808135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.86374988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23707819 eV

  energy without entropy =    -1009.23707819  energy(sigma->0) =    -1009.23707819


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




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


    TRIAL :  cpu time      2.8579: real time      2.8652
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8590: real time      2.8666

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.2917664E-03  (-0.2917661E-03)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3353604 magnetization       0.0751725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67985.70173368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58671692
  PAW double counting   =     84604.88347435   -92039.44808135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.86404164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23736996 eV

  energy without entropy =    -1009.23736996  energy(sigma->0) =    -1009.23736996


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




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


    TRIAL :  cpu time      2.3139: real time      2.3202
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3148: real time      2.3214

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1888211E-04  (-0.1888224E-04)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3353604 magnetization       0.0751725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67985.70173368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58671692
  PAW double counting   =     84604.88347435   -92039.44808135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.86406053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23738884 eV

  energy without entropy =    -1009.23738884  energy(sigma->0) =    -1009.23738884


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




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


    TRIAL :  cpu time      1.9225: real time      1.9275
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9235: real time      1.9289

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.9718642E-06  (-0.9709754E-06)
 number of electron     770.9999966 magnetization       1.0000000
 augmentation part      164.3353604 magnetization       0.0751725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67985.70173368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58671692
  PAW double counting   =     84604.88347435   -92039.44808135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.86406150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23738981 eV

  energy without entropy =    -1009.23738981  energy(sigma->0) =    -1009.23738981


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6360: real time      1.6402
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      1.7822: real time      1.7870

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2546440E-06  (-0.2544851E-06)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3238216 magnetization       0.0753182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67985.70173368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58671692
  PAW double counting   =     84604.88347435   -92039.44808135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.86406175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23739007 eV

  energy without entropy =    -1009.23739007  energy(sigma->0) =    -1009.23739007


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.7617: real time      1.7662
    TRIAL :  cpu time      1.8358: real time      1.8408
    CORREC:  cpu time      3.1378: real time      3.1465
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3460: real time      7.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1931970E-03  (-0.1045242E-04)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3234280 magnetization       0.0752866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67986.99124566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64892432
  PAW double counting   =     84603.23559946   -92037.45749534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.97927510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23719687 eV

  energy without entropy =    -1009.23719687  energy(sigma->0) =    -1009.23719687


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7626: real time      1.7671
    TRIAL :  cpu time      1.8839: real time      1.8892
    CORREC:  cpu time      3.0949: real time      3.1032
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3482: real time      7.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081833E-04  (-0.2051284E-04)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3253459 magnetization       0.0751998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67986.83983997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64275084
  PAW double counting   =     84603.09440271   -92037.26181248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.17900423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23720769 eV

  energy without entropy =    -1009.23720769  energy(sigma->0) =    -1009.23720769


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4612
    SETDIJ:  cpu time      1.7881: real time      1.7925
    TRIAL :  cpu time      1.8093: real time      1.8144
    CORREC:  cpu time      3.1435: real time      3.1518
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3470: real time      7.3669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2153713E-04  (-0.1309841E-04)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3255212 magnetization       0.0752383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67986.72991127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63651969
  PAW double counting   =     84603.21664859   -92037.48331653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.18346515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23722922 eV

  energy without entropy =    -1009.23722922  energy(sigma->0) =    -1009.23722922


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.7606: real time      1.7651
    TRIAL :  cpu time      1.8072: real time      1.8123
    CORREC:  cpu time      3.0789: real time      3.0870
    EDDIAG:  cpu time      0.4903: real time      0.4915
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.7432: real time      7.7640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9765165E-05  (-0.9423525E-05)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3250130 magnetization       0.0752889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.72022221
  Ewald energy   TEWEN  =     -1477.69076837
  -Hartree energ DENC   =    -67986.64943927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63248921
  PAW double counting   =     84603.28720920   -92037.56779456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.24599902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23723899 eV

  energy without entropy =    -1009.23723899  energy(sigma->0) =    -1009.23723899


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


  average scaling for gradient   0.7616


 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 -86.8705       2 -53.8389       3 -54.2932       4 -54.1660       5 -53.8122
       6 -51.8137       7 -51.7807       8 -51.9266       9 -52.2900      10-105.9552
      11-105.8168      12-105.3661      13-105.7907      14-105.2817      15-105.8965
      16-104.9447      17-105.6573      18-105.4411      19-105.4944      20-105.6188
      21-105.3545      22-105.2774      23-105.6052      24 -84.8043      25 -85.4607
      26 -85.2083      27 -86.0035      28 -85.3527      29 -85.3061      30 -84.8997
      31 -85.2518      32 -86.0124      33 -85.4027      34 -84.8321      35 -85.2835
      36 -84.9706      37 -85.3605      38-125.2235      39-125.4849      40-126.2198
      41-123.5709      42-125.3997      43-126.8358      44-125.1965      45-125.5078
      46-125.2426      47-125.4432      48-125.4565      49-123.7864      50-123.9412
      51-126.7743      52-124.7414      53-125.4951      54-125.1512      55-126.2472
      56-124.9686      57-125.5295      58-125.3429      59-123.8669      60-125.3769
      61-126.6263      62-123.8041      63-126.1875      64-125.0972      65-123.7444
      66-126.2209      67-123.5821      68-125.2990      69-125.3584      70-126.6782
      71-125.3209      72-125.0241      73-125.4392      74-124.9516      75-125.4750
      76-125.3374      77-125.1099      78-125.9153      79-125.8889      80-124.9908
      81-125.5868      82-125.5912      83-125.4321      84-125.2118      85-125.4134
      86-125.1147      87-125.0145      88-124.9488      89-125.2121      90-125.1655
      91-125.4091      92-125.2394      93-126.5542      94-125.1844      95-123.8182
      96-125.8605      97-125.3756      98-125.2473      99-123.9703     100-126.3144
     101-123.7165     102-126.2857     103-123.8140     104-125.2720     105-125.2297
     106-126.5816     107-125.8703     108-125.3575     109-125.3074
 
 
 
 E-fermi :   1.2228     XC(G=0):  -6.4533     alpha+bet : -5.9330

 Fermi energy:         1.2228499836

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2478      1.00000
      2    -140.1117      1.00000
      3    -139.7856      1.00000
      4    -139.7624      1.00000
      5    -138.2253      1.00000
      6    -137.8610      1.00000
      7    -137.7481      1.00000
      8    -137.7161      1.00000
      9    -114.2758      1.00000
     10    -106.7793      1.00000
     11    -106.7210      1.00000
     12    -106.6402      1.00000
     13    -106.6147      1.00000
     14    -106.4827      1.00000
     15    -106.4428      1.00000
     16    -106.4297      1.00000
     17    -106.3200      1.00000
     18    -106.2644      1.00000
     19    -106.1900      1.00000
     20    -106.1776      1.00000
     21    -106.1048      1.00000
     22    -106.0994      1.00000
     23    -105.7676      1.00000
     24     -94.4944      1.00000
     25     -94.4782      1.00000
     26     -94.4226      1.00000
     27     -94.3646      1.00000
     28     -94.3436      1.00000
     29     -94.2840      1.00000
     30     -94.0298      1.00000
     31     -94.0173      1.00000
     32     -94.0054      1.00000
     33     -93.9914      1.00000
     34     -93.9652      1.00000
     35     -93.9403      1.00000
     36     -92.4746      1.00000
     37     -92.4405      1.00000
     38     -92.4093      1.00000
     39     -92.1073      1.00000
     40     -92.0671      1.00000
     41     -92.0552      1.00000
     42     -92.0023      1.00000
     43     -91.9615      1.00000
     44     -91.9433      1.00000
     45     -91.9426      1.00000
     46     -91.9201      1.00000
     47     -91.9078      1.00000
     48     -70.2385      1.00000
     49     -70.2076      1.00000
     50     -70.0824      1.00000
     51     -66.5186      1.00000
     52     -66.5075      1.00000
     53     -66.4991      1.00000
     54     -66.4629      1.00000
     55     -66.4475      1.00000
     56     -66.4392      1.00000
     57     -66.3812      1.00000
     58     -66.3736      1.00000
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    520       9.5191      0.00000
 Fermi energy:         1.2228499836

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2477      1.00000
      2    -140.1117      1.00000
      3    -139.7856      1.00000
      4    -139.7622      1.00000
      5    -138.2254      1.00000
      6    -137.8611      1.00000
      7    -137.7481      1.00000
      8    -137.7161      1.00000
      9    -114.1431      1.00000
     10    -106.7793      1.00000
     11    -106.7210      1.00000
     12    -106.6402      1.00000
     13    -106.6147      1.00000
     14    -106.4827      1.00000
     15    -106.4428      1.00000
     16    -106.4298      1.00000
     17    -106.3201      1.00000
     18    -106.2645      1.00000
     19    -106.1900      1.00000
     20    -106.1776      1.00000
     21    -106.1048      1.00000
     22    -106.0992      1.00000
     23    -105.7675      1.00000
     24     -94.4944      1.00000
     25     -94.4780      1.00000
     26     -94.4227      1.00000
     27     -94.3646      1.00000
     28     -94.3435      1.00000
     29     -94.2839      1.00000
     30     -94.0298      1.00000
     31     -94.0173      1.00000
     32     -94.0055      1.00000
     33     -93.9916      1.00000
     34     -93.9652      1.00000
     35     -93.9404      1.00000
     36     -92.4746      1.00000
     37     -92.4408      1.00000
     38     -92.4094      1.00000
     39     -92.1073      1.00000
     40     -92.0671      1.00000
     41     -92.0552      1.00000
     42     -92.0023      1.00000
     43     -91.9616      1.00000
     44     -91.9433      1.00000
     45     -91.9426      1.00000
     46     -91.9203      1.00000
     47     -91.9080      1.00000
     48     -70.0661      1.00000
     49     -70.0479      1.00000
     50     -69.9846      1.00000
     51     -66.5186      1.00000
     52     -66.5075      1.00000
     53     -66.4991      1.00000
     54     -66.4628      1.00000
     55     -66.4474      1.00000
     56     -66.4392      1.00000
     57     -66.3812      1.00000
     58     -66.3736      1.00000
     59     -66.3547      1.00000
     60     -66.3525      1.00000
     61     -66.3480      1.00000
     62     -66.3271      1.00000
     63     -66.2360      1.00000
     64     -66.2211      1.00000
     65     -66.1988      1.00000
     66     -66.1810      1.00000
     67     -66.1750      1.00000
     68     -66.1731      1.00000
     69     -66.1710      1.00000
     70     -66.1414      1.00000
     71     -66.1222      1.00000
     72     -66.0787      1.00000
     73     -66.0498      1.00000
     74     -66.0162      1.00000
     75     -66.0160      1.00000
     76     -65.9991      1.00000
     77     -65.9655      1.00000
     78     -65.9458      1.00000
     79     -65.9326      1.00000
     80     -65.9272      1.00000
     81     -65.9114      1.00000
     82     -65.8830      1.00000
     83     -65.8750      1.00000
     84     -65.8653      1.00000
     85     -65.8575      1.00000
     86     -65.8404      1.00000
     87     -65.8349      1.00000
     88     -65.7960      1.00000
     89     -65.7928      1.00000
     90     -65.5336      1.00000
     91     -65.4910      1.00000
     92     -65.4631      1.00000
     93     -25.6023      1.00000
     94     -25.2667      1.00000
     95     -24.9214      1.00000
     96     -24.8954      1.00000
     97     -24.8650      1.00000
     98     -24.8064      1.00000
     99     -24.6538      1.00000
    100     -24.6117      1.00000
    101     -24.5645      1.00000
    102     -24.4979      1.00000
    103     -24.2517      1.00000
    104     -24.1855      1.00000
    105     -24.1205      1.00000
    106     -24.0970      1.00000
    107     -23.8438      1.00000
    108     -23.2807      1.00000
    109     -23.2098      1.00000
    110     -23.1090      1.00000
    111     -23.0869      1.00000
    112     -22.8509      1.00000
    113     -22.8128      1.00000
    114     -22.7816      1.00000
    115     -22.6112      1.00000
    116     -22.5847      1.00000
    117     -22.5346      1.00000
    118     -22.5215      1.00000
    119     -22.5016      1.00000
    120     -22.4524      1.00000
    121     -22.3284      1.00000
    122     -22.3007      1.00000
    123     -22.2607      1.00000
    124     -22.1933      1.00000
    125     -22.1757      1.00000
    126     -22.1640      1.00000
    127     -22.1374      1.00000
    128     -22.0809      1.00000
    129     -22.0692      1.00000
    130     -22.0646      1.00000
    131     -22.0410      1.00000
    132     -21.9950      1.00000
    133     -21.9826      1.00000
    134     -21.9689      1.00000
    135     -21.9421      1.00000
    136     -21.9123      1.00000
    137     -21.8875      1.00000
    138     -21.8774      1.00000
    139     -21.8636      1.00000
    140     -21.8466      1.00000
    141     -21.8185      1.00000
    142     -21.7914      1.00000
    143     -21.7717      1.00000
    144     -21.7510      1.00000
    145     -21.7296      1.00000
    146     -21.7004      1.00000
    147     -21.6812      1.00000
    148     -21.6598      1.00000
    149     -21.6458      1.00000
    150     -21.6318      1.00000
    151     -21.5957      1.00000
    152     -21.5593      1.00000
    153     -21.1285      1.00000
    154     -20.7267      1.00000
    155     -20.6248      1.00000
    156     -20.6010      1.00000
    157     -20.3822      1.00000
    158     -20.1012      1.00000
    159     -20.0176      1.00000
    160     -19.9972      1.00000
    161     -19.9352      1.00000
    162     -19.8891      1.00000
    163     -19.8318      1.00000
    164     -19.7376      1.00000
    165     -14.0173      1.00000
    166     -13.2549      1.00000
    167     -13.2072      1.00000
    168     -13.1171      1.00000
    169     -12.9317      1.00000
    170     -12.5308      1.00000
    171     -12.1382      1.00000
    172     -12.1071      1.00000
    173     -12.0755      1.00000
    174     -12.0315      1.00000
    175     -11.7378      1.00000
    176     -11.7132      1.00000
    177     -11.6737      1.00000
    178     -11.4297      1.00000
    179     -11.2930      1.00000
    180     -10.7532      1.00000
    181     -10.7224      1.00000
    182     -10.6866      1.00000
    183     -10.6439      1.00000
    184     -10.3923      1.00000
    185     -10.2493      1.00000
    186     -10.1910      1.00000
    187     -10.1079      1.00000
    188     -10.0992      1.00000
    189     -10.0412      1.00000
    190      -9.9710      1.00000
    191      -9.8814      1.00000
    192      -9.8364      1.00000
    193      -9.7570      1.00000
    194      -9.7144      1.00000
    195      -9.6212      1.00000
    196      -9.5913      1.00000
    197      -9.4743      1.00000
    198      -9.4369      1.00000
    199      -9.3620      1.00000
    200      -9.3129      1.00000
    201      -9.2627      1.00000
    202      -9.2154      1.00000
    203      -9.0898      1.00000
    204      -9.0641      1.00000
    205      -9.0205      1.00000
    206      -8.9696      1.00000
    207      -8.8938      1.00000
    208      -8.8476      1.00000
    209      -8.8215      1.00000
    210      -8.8032      1.00000
    211      -8.7721      1.00000
    212      -8.7706      1.00000
    213      -8.7354      1.00000
    214      -8.6958      1.00000
    215      -8.6398      1.00000
    216      -8.5972      1.00000
    217      -8.5306      1.00000
    218      -8.5076      1.00000
    219      -8.4531      1.00000
    220      -8.4013      1.00000
    221      -8.3741      1.00000
    222      -8.2706      1.00000
    223      -8.1923      1.00000
    224      -8.1503      1.00000
    225      -7.9151      1.00000
    226      -7.7590      1.00000
    227      -7.5815      1.00000
    228      -7.5205      1.00000
    229      -7.4333      1.00000
    230      -7.4110      1.00000
    231      -7.3594      1.00000
    232      -7.3005      1.00000
    233      -7.1139      1.00000
    234      -7.1098      1.00000
    235      -7.0390      1.00000
    236      -7.0105      1.00000
    237      -6.9650      1.00000
    238      -6.8878      1.00000
    239      -6.8544      1.00000
    240      -6.7798      1.00000
    241      -6.7741      1.00000
    242      -6.7093      1.00000
    243      -6.6494      1.00000
    244      -6.5942      1.00000
    245      -6.5474      1.00000
    246      -6.5288      1.00000
    247      -6.5172      1.00000
    248      -6.5005      1.00000
    249      -6.4538      1.00000
    250      -6.4375      1.00000
    251      -6.4169      1.00000
    252      -6.4047      1.00000
    253      -6.3895      1.00000
    254      -6.3711      1.00000
    255      -6.3498      1.00000
    256      -6.3067      1.00000
    257      -6.2920      1.00000
    258      -6.2544      1.00000
    259      -6.2290      1.00000
    260      -6.2055      1.00000
    261      -6.1622      1.00000
    262      -6.1591      1.00000
    263      -6.1489      1.00000
    264      -6.0664      1.00000
    265      -6.0384      1.00000
    266      -6.0150      1.00000
    267      -5.9157      1.00000
    268      -5.8736      1.00000
    269      -5.8192      1.00000
    270      -5.7960      1.00000
    271      -5.7801      1.00000
    272      -5.7662      1.00000
    273      -5.7219      1.00000
    274      -5.7035      1.00000
    275      -5.6534      1.00000
    276      -5.6351      1.00000
    277      -5.6050      1.00000
    278      -5.5969      1.00000
    279      -5.5224      1.00000
    280      -5.5091      1.00000
    281      -5.4840      1.00000
    282      -5.4312      1.00000
    283      -5.4127      1.00000
    284      -5.3987      1.00000
    285      -5.3538      1.00000
    286      -5.3180      1.00000
    287      -5.3093      1.00000
    288      -5.2881      1.00000
    289      -5.2768      1.00000
    290      -5.2450      1.00000
    291      -5.2424      1.00000
    292      -5.2049      1.00000
    293      -5.1842      1.00000
    294      -5.1596      1.00000
    295      -5.1159      1.00000
    296      -5.1086      1.00000
    297      -5.0902      1.00000
    298      -5.0790      1.00000
    299      -5.0649      1.00000
    300      -5.0495      1.00000
    301      -5.0151      1.00000
    302      -5.0061      1.00000
    303      -4.9965      1.00000
    304      -4.9675      1.00000
    305      -4.9544      1.00000
    306      -4.9500      1.00000
    307      -4.9031      1.00000
    308      -4.8838      1.00000
    309      -4.8606      1.00000
    310      -4.8482      1.00000
    311      -4.8010      1.00000
    312      -4.7473      1.00000
    313      -4.6790      1.00000
    314      -4.6405      1.00000
    315      -4.6219      1.00000
    316      -4.5835      1.00000
    317      -4.5747      1.00000
    318      -4.5264      1.00000
    319      -4.4783      1.00000
    320      -4.4525      1.00000
    321      -4.4110      1.00000
    322      -4.3245      1.00000
    323      -4.3097      1.00000
    324      -4.2789      1.00000
    325      -4.2735      1.00000
    326      -4.2656      1.00000
    327      -4.2245      1.00000
    328      -4.2135      1.00000
    329      -4.1815      1.00000
    330      -4.1660      1.00000
    331      -4.1224      1.00000
    332      -4.0982      1.00000
    333      -4.0898      1.00000
    334      -4.0689      1.00000
    335      -4.0428      1.00000
    336      -4.0209      1.00000
    337      -3.9827      1.00000
    338      -3.9668      1.00000
    339      -3.9515      1.00000
    340      -3.9498      1.00000
    341      -3.9326      1.00000
    342      -3.9174      1.00000
    343      -3.9006      1.00000
    344      -3.8802      1.00000
    345      -3.8484      1.00000
    346      -3.8451      1.00000
    347      -3.8101      1.00000
    348      -3.8026      1.00000
    349      -3.7886      1.00000
    350      -3.7833      1.00000
    351      -3.7569      1.00000
    352      -3.7169      1.00000
    353      -3.7044      1.00000
    354      -3.6737      1.00000
    355      -3.6363      1.00000
    356      -3.5991      1.00000
    357      -3.5946      1.00000
    358      -3.5641      1.00000
    359      -3.5062      1.00000
    360      -3.4440      1.00000
    361      -3.4304      1.00000
    362      -3.3931      1.00000
    363      -3.3404      1.00000
    364      -3.3068      1.00000
    365      -3.2925      1.00000
    366      -3.2666      1.00000
    367      -3.2493      1.00000
    368      -3.2298      1.00000
    369      -3.1656      1.00000
    370      -2.9927      1.00000
    371      -2.8694      1.00000
    372      -2.8455      1.00000
    373      -2.7751      1.00000
    374      -2.7618      1.00000
    375      -2.7369      1.00000
    376      -2.6950      1.00000
    377      -2.6609      1.00000
    378      -2.5988      1.00000
    379      -2.4223      1.00000
    380      -2.3262      1.00000
    381      -0.6622      1.00000
    382      -0.6559      1.00000
    383      -0.6059      1.00000
    384      -0.4627      1.00000
    385      -0.2514      1.00000
    386       2.0167      0.00000
    387       3.5026      0.00000
    388       4.0611      0.00000
    389       4.2048      0.00000
    390       4.5642      0.00000
    391       4.6268      0.00000
    392       4.7321      0.00000
    393       4.7789      0.00000
    394       4.9482      0.00000
    395       5.1302      0.00000
    396       5.1958      0.00000
    397       5.3400      0.00000
    398       5.4501      0.00000
    399       5.5027      0.00000
    400       5.5469      0.00000
    401       5.5722      0.00000
    402       5.6054      0.00000
    403       5.6624      0.00000
    404       5.6733      0.00000
    405       5.7528      0.00000
    406       5.7665      0.00000
    407       5.8887      0.00000
    408       5.9818      0.00000
    409       6.0445      0.00000
    410       6.1185      0.00000
    411       6.2395      0.00000
    412       6.2946      0.00000
    413       6.3549      0.00000
    414       6.3769      0.00000
    415       6.4133      0.00000
    416       6.4646      0.00000
    417       6.5569      0.00000
    418       6.5661      0.00000
    419       6.6282      0.00000
    420       6.6373      0.00000
    421       6.6654      0.00000
    422       6.6750      0.00000
    423       6.7365      0.00000
    424       6.7609      0.00000
    425       6.8162      0.00000
    426       6.8433      0.00000
    427       6.8744      0.00000
    428       6.9119      0.00000
    429       6.9253      0.00000
    430       6.9378      0.00000
    431       6.9474      0.00000
    432       6.9955      0.00000
    433       7.0169      0.00000
    434       7.0329      0.00000
    435       7.0570      0.00000
    436       7.0945      0.00000
    437       7.1285      0.00000
    438       7.1316      0.00000
    439       7.1718      0.00000
    440       7.1988      0.00000
    441       7.2057      0.00000
    442       7.2371      0.00000
    443       7.2750      0.00000
    444       7.3006      0.00000
    445       7.3511      0.00000
    446       7.3744      0.00000
    447       7.4061      0.00000
    448       7.4223      0.00000
    449       7.5125      0.00000
    450       7.5319      0.00000
    451       7.5485      0.00000
    452       7.5730      0.00000
    453       7.5851      0.00000
    454       7.6027      0.00000
    455       7.6542      0.00000
    456       7.6756      0.00000
    457       7.6911      0.00000
    458       7.7234      0.00000
    459       7.7310      0.00000
    460       7.7489      0.00000
    461       7.7579      0.00000
    462       7.7903      0.00000
    463       7.8094      0.00000
    464       7.8254      0.00000
    465       7.8392      0.00000
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    467       7.8995      0.00000
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    469       7.9627      0.00000
    470       7.9758      0.00000
    471       8.0036      0.00000
    472       8.0193      0.00000
    473       8.0620      0.00000
    474       8.1020      0.00000
    475       8.1294      0.00000
    476       8.1624      0.00000
    477       8.1909      0.00000
    478       8.2115      0.00000
    479       8.2339      0.00000
    480       8.2430      0.00000
    481       8.2774      0.00000
    482       8.2841      0.00000
    483       8.3506      0.00000
    484       8.3787      0.00000
    485       8.4313      0.00000
    486       8.4461      0.00000
    487       8.4681      0.00000
    488       8.4949      0.00000
    489       8.5575      0.00000
    490       8.6043      0.00000
    491       8.6383      0.00000
    492       8.6432      0.00000
    493       8.6773      0.00000
    494       8.6949      0.00000
    495       8.7503      0.00000
    496       8.7608      0.00000
    497       8.7686      0.00000
    498       8.7979      0.00000
    499       8.8622      0.00000
    500       8.8691      0.00000
    501       8.9377      0.00000
    502       8.9433      0.00000
    503       8.9778      0.00000
    504       8.9915      0.00000
    505       9.0145      0.00000
    506       9.0628      0.00000
    507       9.1099      0.00000
    508       9.1159      0.00000
    509       9.1607      0.00000
    510       9.1779      0.00000
    511       9.2129      0.00000
    512       9.2514      0.00000
    513       9.2648      0.00000
    514       9.2939      0.00000
    515       9.3318      0.00000
    516       9.3388      0.00000
    517       9.4139      0.00000
    518       9.4316      0.00000
    519       9.4588      0.00000
    520       9.5232      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.918  16.120 -16.341  -0.003   0.014   0.003  -0.004   0.011
 16.120   3.725  -6.565   0.005   0.005   0.005   0.006   0.006
-16.341  -6.565  15.463  -0.006  -0.006  -0.006   0.001  -0.001
 -0.003   0.005  -0.006 -73.511   0.018   0.040 -64.086   0.016
  0.014   0.005  -0.006   0.018 -73.407  -0.012   0.016 -63.999
  0.003   0.005  -0.006   0.040  -0.012 -73.440   0.035  -0.009
 -0.004   0.006   0.001 -64.086   0.016   0.035 -55.924   0.014
  0.011   0.006  -0.001   0.016 -63.999  -0.009   0.014 -55.851
  0.002   0.006  -0.003   0.035  -0.009 -64.026   0.031  -0.007
 -0.025  -0.011   0.040   8.411   0.002   0.013   4.869  -0.003
 -0.023  -0.016   0.043   0.002   8.470  -0.014  -0.003   4.918
 -0.021  -0.013   0.028   0.013  -0.014   8.449   0.006  -0.020
  0.046  -0.003   0.026  -0.002  -0.002  -0.008  -0.000   0.000
  0.022   0.001   0.022   0.002  -0.012  -0.002   0.004  -0.008
  0.042  -0.009   0.018   0.003   0.005  -0.000   0.003   0.006
 -0.009   0.008   0.026  -0.002  -0.005   0.003   0.000  -0.002
  0.039  -0.007   0.021   0.009   0.000  -0.003   0.009   0.001
 -0.023   0.008  -0.050   0.009   0.010   0.019   0.008   0.007
 -0.002   0.006  -0.047   0.006   0.018   0.010   0.007   0.017
 -0.040   0.008  -0.004  -0.003   0.001   0.001  -0.004   0.003
  0.036   0.004  -0.070   0.010   0.018   0.014   0.007   0.015
 -0.030   0.008  -0.023  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.017  -0.015  -0.031  -0.018  -0.015
 -0.012  -0.021   0.012  -0.017  -0.026  -0.015  -0.018  -0.025
  0.034  -0.004   0.005   0.005  -0.014   0.001   0.005  -0.015
 -0.049  -0.030   0.010  -0.015  -0.030  -0.032  -0.015  -0.029
  0.023  -0.009   0.007   0.003  -0.008  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.004   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.002
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.005  -0.010  -0.003   0.005   0.009   0.015   0.001   0.005
 -0.000  -0.003  -0.001  -0.014  -0.003   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.001   0.010  -0.027
 -0.002  -0.005  -0.001   0.024   0.009   0.006   0.021   0.003
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.885  16.081 -16.339   0.006   0.033   0.020   0.006   0.030
 16.081   3.747  -6.501   0.000  -0.005  -0.004  -0.000  -0.005
-16.339  -6.501  15.850   0.022   0.036   0.034   0.013   0.023
  0.006   0.000   0.022 -73.375   0.003   0.015 -63.979   0.009
  0.033  -0.005   0.036   0.003 -73.330  -0.007   0.009 -63.934
  0.020  -0.004   0.034   0.015  -0.007 -73.355   0.019   0.003
  0.006  -0.000   0.013 -63.979   0.009   0.019 -55.837   0.012
  0.030  -0.005   0.023   0.009 -63.934   0.003   0.012 -55.793
  0.019  -0.005   0.019   0.019   0.003 -63.956   0.021   0.009
  0.007  -0.001  -0.026   8.502  -0.060  -0.055   4.960  -0.066
  0.028  -0.000  -0.030  -0.060   8.452  -0.089  -0.066   4.902
  0.027   0.003  -0.046  -0.055  -0.089   8.448  -0.062  -0.098
  0.020   0.030  -0.038   0.005   0.011   0.003   0.002   0.010
  0.008   0.031  -0.039   0.010  -0.001   0.011   0.007  -0.002
  0.022   0.008  -0.015   0.008   0.010   0.003   0.007   0.007
  0.000   0.046  -0.053   0.011   0.012   0.020   0.010   0.008
  0.012   0.015  -0.021   0.017   0.005   0.001   0.017   0.005
  0.031  -0.015  -0.067  -0.007  -0.008  -0.001  -0.008  -0.006
  0.041  -0.016  -0.070  -0.011  -0.002  -0.008  -0.010  -0.001
 -0.006  -0.003  -0.010  -0.006  -0.013  -0.001  -0.004  -0.012
  0.071  -0.024  -0.109  -0.008  -0.014  -0.017  -0.006  -0.012
  0.014  -0.007  -0.030  -0.010  -0.003  -0.006  -0.007  -0.002
 -0.080  -0.041   0.021   0.030   0.008   0.017   0.030   0.008
 -0.089  -0.041   0.021   0.032   0.022   0.008   0.030   0.022
 -0.014  -0.011   0.008  -0.003   0.034  -0.012  -0.003   0.033
 -0.135  -0.060   0.032   0.008   0.039   0.036   0.008   0.038
 -0.039  -0.019   0.008  -0.011   0.002   0.030  -0.012   0.001
  0.003   0.002   0.000   0.015   0.011   0.027   0.012   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.013   0.002  -0.019  -0.009   0.003
  0.001   0.001   0.006   0.005   0.033   0.014   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.008   0.000  -0.003  -0.032  -0.032  -0.054  -0.033  -0.030
 -0.007   0.005  -0.004  -0.042  -0.076  -0.068  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.045  -0.021  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.027   0.022  -0.000
 -0.003   0.004  -0.002  -0.021  -0.050  -0.043  -0.018  -0.059
 -0.005   0.000  -0.002  -0.011  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.088   0.036  -0.123  -0.095  -0.038   0.004   0.004   0.003  -0.158  -0.156  -0.040  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.293   0.274   0.297  -0.327  -0.292  -0.318   0.011   0.008   0.008   0.018   0.031  -0.016   0.045
  0.001   0.088  -0.002   0.274   2.442   0.377  -0.292  -0.485  -0.402   0.008   0.015   0.010   0.029   0.034   0.020   0.039
  0.001   0.036  -0.002   0.297   0.377   2.512  -0.318  -0.402  -0.562   0.008   0.010   0.017   0.077   0.044   0.005   0.089
 -0.000  -0.123   0.001  -0.327  -0.292  -0.318   0.369   0.312   0.340  -0.010  -0.008  -0.009  -0.019  -0.033   0.017  -0.049
 -0.001  -0.095   0.002  -0.292  -0.485  -0.402   0.312   0.536   0.428  -0.008  -0.014  -0.011  -0.032  -0.037  -0.022  -0.042
 -0.001  -0.038   0.002  -0.318  -0.402  -0.562   0.340   0.428   0.620  -0.009  -0.011  -0.016  -0.084  -0.048  -0.006  -0.097
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.001   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.017  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.001  -0.158   0.000   0.018   0.029   0.077  -0.019  -0.032  -0.084   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.031   0.034   0.044  -0.033  -0.037  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.038
 -0.000  -0.040  -0.000  -0.016   0.020   0.005   0.017  -0.022  -0.006  -0.000  -0.000   0.001  -0.016  -0.011   1.999  -0.015
 -0.001  -0.224   0.000   0.045   0.039   0.089  -0.049  -0.042  -0.097   0.002   0.001   0.002  -0.039  -0.038  -0.015   1.949
 -0.000  -0.072   0.000   0.026   0.023   0.001  -0.029  -0.026  -0.001   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.028   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
  0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.000  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.040   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.020  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.002   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.011  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.649  -0.001   0.284   0.322   0.330  -0.309  -0.351  -0.360   0.009   0.010   0.010   0.135   0.132   0.064   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.284  -0.001   0.121   0.118   0.122  -0.129  -0.132  -0.137   0.004   0.003   0.004   0.079   0.078  -0.007   0.046
  0.001   0.322  -0.001   0.118   0.150   0.139  -0.132  -0.166  -0.157   0.003   0.004   0.004   0.043   0.075   0.068   0.101
  0.001   0.330  -0.001   0.122   0.139   0.159  -0.137  -0.157  -0.175   0.004   0.004   0.005   0.080   0.042  -0.003   0.102
 -0.000  -0.309   0.001  -0.129  -0.132  -0.137   0.137   0.148   0.153  -0.004  -0.004  -0.004  -0.086  -0.085   0.007  -0.050
 -0.001  -0.351   0.001  -0.132  -0.166  -0.157   0.148   0.184   0.176  -0.004  -0.005  -0.005  -0.047  -0.082  -0.074  -0.110
 -0.001  -0.360   0.001  -0.137  -0.157  -0.175   0.153   0.176   0.193  -0.005  -0.005  -0.006  -0.087  -0.046   0.003  -0.111
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.135  -0.001   0.079   0.043   0.080  -0.086  -0.047  -0.087   0.003   0.002   0.003   0.020   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.075   0.042  -0.085  -0.082  -0.046   0.003   0.003   0.001   0.024   0.020   0.011   0.033
  0.000   0.064  -0.001  -0.007   0.068  -0.003   0.007  -0.074   0.003  -0.000   0.003  -0.000   0.013   0.011  -0.001   0.015
  0.001   0.180  -0.001   0.046   0.101   0.102  -0.050  -0.110  -0.111   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.028   0.069   0.018  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2592: real time      0.2600
    STRESS:  cpu time      2.8458: real time      2.8532
    FORCOR:  cpu time      0.4537: real time      0.4550
    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   965.72022   965.72022   965.72022
  Ewald     158.97814  1956.22563 -3593.23390  1612.34150  -750.74753  1651.65124
  Hartree 23273.71088 24880.25309 19832.59931  1456.17717  -726.57484  1518.81746
  E(xc)   -4581.08933 -4581.21737 -4580.28706     0.37769    -0.13908     0.25625
  Local  -38791.77980-42199.34060-31601.13463 -3067.66919  1484.09249 -3164.27517
  n-local   426.91030   432.15615   417.91512    -3.74219     8.36613     0.80462
  augment  3760.48229  3760.76803  3762.71370     0.44862    -1.35969    -0.98345
  Kinetic 14787.16275 14786.71209 14795.75439     1.90437   -14.03306    -6.42322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09544     1.27725     0.04715    -0.16203    -0.39557    -0.15226
  in kB       0.06451     0.86335     0.03187    -0.10952    -0.26738    -0.10292
  external pressure =        0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.29
      direct lattice vectors                 reciprocal lattice vectors
    13.723527989  0.056998015  0.015869525     0.072693712  0.041947801 -0.000323799
    -6.817155669 11.814194748  0.046732078    -0.000350219  0.084443566 -0.000433024
     0.021755373  0.074881069 14.584892498    -0.000077974 -0.000316212  0.068565838

  length of vectors
    13.723655529 13.640051057 14.585100947     0.083929129  0.084445403  0.068566611


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.384E+03 0.115E+03 0.137E+03   -.387E+03 -.120E+03 -.141E+03   0.333E+01 0.474E+01 0.416E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.184E+01
   -.335E+03 0.381E+03 -.231E+03   0.339E+03 -.375E+03 0.233E+03   -.437E+01 -.617E+01 -.186E+01
   0.260E+03 -.128E+03 0.971E+02   -.266E+03 0.121E+03 -.995E+02   0.526E+01 0.725E+01 0.238E+01
   0.302E+03 -.286E+03 0.300E+03   -.307E+03 0.280E+03 -.302E+03   0.445E+01 0.633E+01 0.210E+01
   0.240E+03 -.179E+03 0.183E+03   -.241E+03 0.171E+03 -.180E+03   0.120E+01 0.780E+01 -.294E+01
   0.426E+03 -.109E+03 0.305E+03   -.430E+03 0.103E+03 -.304E+03   0.336E+01 0.606E+01 -.954E+00
   -.286E+03 0.918E+02 -.260E+03   0.289E+03 -.862E+02 0.258E+03   -.274E+01 -.550E+01 0.245E+01
   -.573E+03 0.152E+03 -.400E+03   0.579E+03 -.147E+03 0.397E+03   -.601E+01 -.502E+01 0.294E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.113E+03   0.689E+00 0.154E+01 -.734E+00
   0.263E+03 -.484E+02 0.148E+03   -.263E+03 0.477E+02 -.148E+03   -.366E+00 0.704E+00 -.722E+00
   -.501E+02 0.187E+03 0.149E+03   0.464E+02 -.190E+03 -.152E+03   0.377E+01 0.307E+01 0.355E+01
   -.285E+03 0.526E+01 -.106E+03   0.285E+03 -.456E+01 0.105E+03   0.103E+00 -.672E+00 0.132E+01
   0.857E+02 -.165E+03 -.902E+02   -.820E+02 0.170E+03 0.942E+02   -.373E+01 -.509E+01 -.405E+01
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 -----------------------------------------------------------------------------------------------
   0.536E+01 -.281E+01 -.297E+01   0.284E-13 -.398E-12 -.981E-12   -.555E+01 0.339E+01 0.299E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26253      4.08846      5.19978         0.028742     -0.014642      0.002929
      1.54061      5.24004     11.29906         0.041938      0.069245     -0.007978
      8.42586      1.28359      6.39709        -0.102747     -0.158459     -0.122460
     -1.51607     10.67521      8.21931         0.006932      0.025099      0.041641
      5.40026      6.69406      3.30035         0.020351     -0.021108      0.005535
     -2.98981      8.00305      8.13134         0.065122      0.051746      0.003971
      3.74920      4.08727      3.31255        -0.036379     -0.015858     -0.052098
      3.16276      7.86868     11.23970         0.048476      0.026351      0.055908
      9.89872      3.93545      6.48041         0.169931      0.051188      0.047385
     -3.66714     11.86177     13.09888         0.020267     -0.014113      0.011353
     -1.52169      2.75325     13.00936        -0.008552     -0.012942      0.014565
      5.37103      9.17775     13.13392         0.011069      0.002667     -0.006084
      8.45557      9.19111      1.63114         0.023522      0.015904     -0.015692
      1.57078      2.77329      1.52206        -0.029238     -0.027411     -0.003425
     10.59323      0.07315      1.53615        -0.075573      0.033729      0.008105
     -1.51317      5.31590      8.17676         0.046182      0.042362      0.022239
      3.12549      7.85582      8.19318        -0.000037     -0.013039      0.027528
      9.99125      3.89205      3.37657        -0.035346     -0.010298     -0.037948
      5.31845      1.33170      3.36893         0.030290     -0.010734     -0.068201
      1.64047     10.62468     11.21731        -0.011950     -0.004079      0.043812
     -3.04449      8.03683     11.26917        -0.006605      0.008058     -0.002723
      8.40758      6.69536      6.40625         0.001576      0.063124      0.049034
      3.81118      4.09220      6.42682        -0.019951     -0.010405     -0.009826
     -1.50482      2.68351      1.62655         0.047996     -0.001916      0.007392
     -1.43873     10.72925     11.35612         0.039408      0.036158     -0.118456
     -1.47889      5.29695     11.36592        -0.044182     -0.093575     -0.035967
      5.37281      1.32797      6.49559        -0.099423     -0.164871     -0.082448
      5.40949      9.15553      1.67164         0.012539      0.008042     -0.041622
      5.37096      6.80611      6.44214         0.112150     -0.000792     -0.030808
     -3.65788     11.79005      1.60763         0.043933     -0.004185      0.056091
      1.52330      5.15379      8.16492        -0.078148     -0.009803     -0.042118
      1.55078     10.64962      8.14286        -0.166487     -0.027537      0.154877
      8.40933      1.17979      3.27571         0.001417      0.128142     -0.086254
      8.43177      9.25375     13.01336        -0.079442      0.006434      0.011618
      8.42716      6.65563      3.23469         0.013011     -0.008539      0.010702
     10.64470      0.13795     13.05731        -0.000780      0.008546     -0.007013
      1.53350      2.77205     12.95586        -0.081404     -0.034351      0.058811
     11.69744      1.33366      1.96598        -0.009900     -0.014275      0.032618
     -1.89980      9.32699     11.67569        -0.033030     -0.091275      0.027000
      0.01479      5.48654     11.82777         0.073320      0.000606      0.005071
     -1.73835      7.00541      8.00199         0.042355     -0.006386      0.028615
      1.94551      6.58820      7.87966         0.018037      0.019690     -0.011542
      6.87138      1.46290      6.89387         0.170656      0.000800      0.022925
      4.91058     10.87702     13.11313         0.022185     -0.018474      0.014865
      6.81455      9.48120      2.16301        -0.026383      0.004575     -0.002997
     -4.79777     10.61452     12.67435         0.015471      0.030614     -0.022828
      8.94118      2.54896      2.91437         0.010617      0.042763     -0.011096
      4.93912      5.39059      6.79280        -0.027461     -0.000380      0.020595
      4.83876      2.92621      3.12916        -0.012883     -0.000156     -0.028500
      1.98145      8.96489     11.22603        -0.021049      0.021240     -0.008095
      0.04839     10.42375      7.78160         0.099325      0.014167      0.003879
      8.59553      4.94513      6.46507         0.010140     -0.047833      0.028413
      0.12188      2.44136     12.48477         0.054886      0.007534      0.013779
      2.14682      1.11535      1.62566         0.001025      0.035416      0.010426
      6.93376      6.48778      2.76780        -0.076658     -0.031571     -0.007729
     11.37472      3.80164      2.32638        -0.012364      0.001302      0.017022
     -2.30032     11.78112     12.01996        -0.049822      0.051572      0.051207
     -2.07992      4.17609     12.19808         0.016674      0.068372     -0.029311
     10.99581      4.38621      7.52738        -0.120313     -0.094932     -0.122632
      4.38014      7.82337      6.97309        -0.052841      0.050938      0.018721
      4.81301      0.24851      7.46068         0.010858      0.072763     -0.051920
      4.29682      8.18269     12.30731        -0.031398     -0.000980     -0.035174
      4.82274      8.05123      2.59716        -0.013371     -0.051551      0.026199
      4.35268      0.20616      2.47064        -0.045730     -0.009917     -0.041959
     -4.18261      7.62555      7.15157        -0.039928     -0.045514     -0.047935
      2.10080      3.89630     12.03960         0.023814      0.072435     -0.058644
      2.51555      3.90927      2.32512        -0.001630      0.026352      0.021915
      2.68813     11.60389     12.16545        -0.006913     -0.007230     -0.000750
      9.04798      7.74485      2.38010         0.022245     -0.015480     -0.018426
      2.09702     11.69048      7.14313         0.030081      0.174081     -0.143330
      2.51492      4.15539      7.60000         0.006608     -0.003679     -0.013641
     -4.41205      8.15741     12.32806         0.036182     -0.035779     -0.024148
      9.23527      0.08885      2.62538         0.053660     -0.096179     -0.040436
     -0.06867      2.77820      2.10375        -0.020702      0.001858      0.009672
      0.00368     10.94634     11.74215         0.027389     -0.001049      0.011957
     -2.19194      6.58113     11.69303        -0.012189      0.030649      0.010659
      0.12685      4.88327      7.65555         0.021486      0.008978      0.012651
      2.28346      9.37041      7.90143         0.046899     -0.072478     -0.016102
      4.65380      2.59747      6.82061        -0.033507      0.063960      0.021724
      7.00139      9.10497     12.52151         0.040960      0.006071      0.008398
      4.50417     10.34756      1.84272         0.014517     -0.025290     -0.002390
      2.44965      1.59237     12.74300         0.004903     -0.009304     -0.004088
      9.13680      5.35380      2.96020        -0.046179      0.057387      0.003975
      6.76984      7.07471      6.94908        -0.011233     -0.014388     -0.023013
      6.96605      1.00666      2.88827        -0.127569     -0.003231     -0.021093
     -2.42535      9.51028      7.69993        -0.047257     -0.064360     -0.004633
      2.47103      6.44453     11.69278        -0.087118     -0.144026     -0.010805
      4.48012      5.49716      2.88115         0.048376      0.076809     -0.022374
     11.24367      1.45077     12.56733        -0.008193      0.002532      0.004741
     -4.32630     10.50016      2.07039        -0.010157     -0.011882      0.022794
      9.31758      2.45366      6.94918         0.100183      0.085644      0.039780
     -1.58082      2.92112      0.12169        -0.013098      0.008225     -0.053508
     -1.56859     10.97496      9.80858         0.012052     -0.008662      0.029965
     -1.47826      4.93185      9.90634        -0.000544     -0.003652      0.054482
      3.75732      7.69045      9.75757         0.011448     -0.000247     -0.057136
      5.23844      0.83079      5.07876         0.014915      0.049167      0.122782
      5.41599      8.63197      0.25126         0.004676      0.001856      0.031711
     -3.16347     11.62867      0.16180         0.013792     -0.001962     -0.056393
     10.47404      3.78518      4.99832         0.019321     -0.039960      0.053716
      5.38907      7.00518      4.89242        -0.021067     -0.020656     -0.063748
     -3.49892      8.14139      9.64484        -0.007294      0.000655      0.036188
      1.52374      4.91147      9.71247         0.010331     -0.000751      0.083671
      3.25972      4.20310      4.83686        -0.003863      0.009445      0.031079
     10.08251      0.31321     14.47503        -0.004085      0.009102     -0.007242
      8.49851      9.02585     14.51810        -0.004717      0.010368      0.030017
      8.53972      0.94217      4.81908         0.019028     -0.012242      0.330572
      1.66943     11.21234      9.53898        -0.006149     -0.011205     -0.104012
      1.54341      3.26161     14.38582         0.000275     -0.005989     -0.032242
      8.42171      7.08022      4.68225         0.009297     -0.013134      0.043713
 -----------------------------------------------------------------------------------
    total drift:                               -0.191614      0.580102      0.019173


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23723899 eV

  energy  without entropy=    -1009.23723899  energy(sigma->0) =    -1009.23723899
 
 d Force = 0.3892542E-03[ 0.630E-03, 0.149E-03]  d Energy = 0.2012727E-03 0.188E-03
 d Force = 0.2943882E+00[ 0.295E+00, 0.294E+00]  d Ewald  = 0.2739545E+00 0.204E-01


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


    POTLOK:  cpu time      2.2493: real time      2.2571


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


 stress matrix after NEB project (eV)
      0.09544     -0.16018     -0.15226
     -0.16203      1.27725     -0.39789
     -0.15089     -0.39557      0.04715
  FORCES: max atom, RMS     0.331345    0.089560
  FORCE total and by dimension    0.935032    0.330572
  Stress total and by dimension    1.433654    1.277253


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45440.05 KBytes
  max/ min on nodes  :       1575.62        982.66

    ORTHCH:  cpu time      0.1619: real time      0.1622
    POTLOK:  cpu time      2.2636: real time      2.2694
    EDDIAG:  cpu time      0.5142: real time      0.5157
     LOOP+:  cpu time     51.9934: real time     52.1676


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.8173: real time      2.8248
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8246: real time      2.8321

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) : 0.7288575E-03  (-0.3189322E-01)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3250130 magnetization       0.0752889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67985.16126636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56466904
  PAW double counting   =     84603.33624801   -92037.59630529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24244979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23650037 eV

  energy without entropy =    -1009.23650037  energy(sigma->0) =    -1009.23650037


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




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


    TRIAL :  cpu time      2.8451: real time      2.8525
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8461: real time      2.8538

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.6322618E-03  (-0.6322632E-03)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3250130 magnetization       0.0752889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67985.16126636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56466904
  PAW double counting   =     84603.33624801   -92037.59630529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24308205
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23713263 eV

  energy without entropy =    -1009.23713263  energy(sigma->0) =    -1009.23713263


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




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


    TRIAL :  cpu time      2.6831: real time      2.6900
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6842: real time      2.6914

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4275146E-04  (-0.4275064E-04)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3250130 magnetization       0.0752889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67985.16126636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56466904
  PAW double counting   =     84603.33624801   -92037.59630529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24312480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23717538 eV

  energy without entropy =    -1009.23717538  energy(sigma->0) =    -1009.23717538


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




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


    TRIAL :  cpu time      2.0008: real time      2.0061
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0075

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2946748E-05  (-0.2946669E-05)
 number of electron     770.9999970 magnetization       1.0000000
 augmentation part      164.3250130 magnetization       0.0752889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67985.16126636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56466904
  PAW double counting   =     84603.33624801   -92037.59630529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24312775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23717833 eV

  energy without entropy =    -1009.23717833  energy(sigma->0) =    -1009.23717833


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7160: real time      1.7206
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      1.8714: real time      1.8765

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.3459863E-06  (-0.3456939E-06)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3258321 magnetization       0.0746618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67985.16126636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56466904
  PAW double counting   =     84603.33624801   -92037.59630529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24312810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23717867 eV

  energy without entropy =    -1009.23717867  energy(sigma->0) =    -1009.23717867


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5248: real time      0.5262
    SETDIJ:  cpu time      1.7784: real time      1.7828
    TRIAL :  cpu time      1.8086: real time      1.8136
    CORREC:  cpu time      3.1263: real time      3.1346
    CHARGE:  cpu time      0.1461: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3852: real time      7.4053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823687E-03  (-0.7266091E-05)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252123 magnetization       0.0746474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67986.73465219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65411441
  PAW double counting   =     84599.51432822   -92033.75966958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.77408594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23736104 eV

  energy without entropy =    -1009.23736104  energy(sigma->0) =    -1009.23736104


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4758
    SETDIJ:  cpu time      1.7778: real time      1.7823
    TRIAL :  cpu time      1.8828: real time      1.8881
    CORREC:  cpu time      3.1689: real time      3.1773
    EDDIAG:  cpu time      0.5010: real time      0.5022
    CHARGE:  cpu time      0.1560: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.9621: real time      7.9835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8318122E-05  (-0.6755946E-05)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252159 magnetization       0.0746477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.67599953
  Ewald energy   TEWEN  =     -1478.09023711
  -Hartree energ DENC   =    -67986.58280977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64723831
  PAW double counting   =     84599.44760859   -92033.63623969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.97577081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23736936 eV

  energy without entropy =    -1009.23736936  energy(sigma->0) =    -1009.23736936


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


  average scaling for gradient   0.8814


 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 -86.8626       2 -53.8364       3 -54.2877       4 -54.1699       5 -53.8111
       6 -51.8159       7 -51.7809       8 -51.9283       9 -52.2855      10-105.9553
      11-105.8190      12-105.3681      13-105.7927      14-105.2835      15-105.8979
      16-104.9480      17-105.6559      18-105.4445      19-105.4965      20-105.6202
      21-105.3547      22-105.2770      23-105.6031      24 -84.8056      25 -85.4625
      26 -85.2085      27 -86.0019      28 -85.3522      29 -85.3047      30 -84.9004
      31 -85.2516      32 -86.0124      33 -85.4076      34 -84.8327      35 -85.2846
      36 -84.9711      37 -85.3603      38-125.2235      39-125.4845      40-126.2164
      41-123.5721      42-125.3980      43-126.8296      44-125.1968      45-125.5065
      46-125.2416      47-125.4499      48-125.4523      49-123.7867      50-123.9417
      51-126.7753      52-124.7369      53-125.4944      54-125.1508      55-126.2466
      56-124.9682      57-125.5292      58-125.3435      59-123.8659      60-125.3739
      61-126.6279      62-123.8038      63-126.1850      64-125.0958      65-123.7435
      66-126.2175      67-123.5809      68-125.2972      69-125.3593      70-126.6732
      71-125.3188      72-125.0225      73-125.4412      74-124.9520      75-125.4750
      76-125.3362      77-125.1099      78-125.9133      79-125.8843      80-124.9905
      81-125.5850      82-125.5896      83-125.4321      84-125.2103      85-125.4170
      86-125.1165      87-125.0130      88-124.9462      89-125.2115      90-125.1660
      91-125.3997      92-125.2394      93-126.5569      94-125.1843      95-123.8163
      96-125.8603      97-125.3740      98-125.2460      99-123.9656     100-126.3126
     101-123.7162     102-126.2829     103-123.8112     104-125.2706     105-125.2296
     106-126.5818     107-125.8702     108-125.3565     109-125.3064
 
 
 
 E-fermi :   1.2224     XC(G=0):  -6.4531     alpha+bet : -5.9328

 Fermi energy:         1.2223544834

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2421      1.00000
      2    -140.1157      1.00000
      3    -139.7829      1.00000
      4    -139.7613      1.00000
      5    -138.2206      1.00000
      6    -137.8627      1.00000
      7    -137.7503      1.00000
      8    -137.7163      1.00000
      9    -114.2674      1.00000
     10    -106.7794      1.00000
     11    -106.7224      1.00000
     12    -106.6424      1.00000
     13    -106.6168      1.00000
     14    -106.4813      1.00000
     15    -106.4442      1.00000
     16    -106.4276      1.00000
     17    -106.3220      1.00000
     18    -106.2679      1.00000
     19    -106.1920      1.00000
     20    -106.1777      1.00000
     21    -106.1066      1.00000
     22    -106.0989      1.00000
     23    -105.7710      1.00000
     24     -94.4887      1.00000
     25     -94.4724      1.00000
     26     -94.4169      1.00000
     27     -94.3686      1.00000
     28     -94.3476      1.00000
     29     -94.2879      1.00000
     30     -94.0271      1.00000
     31     -94.0146      1.00000
     32     -94.0042      1.00000
     33     -93.9902      1.00000
     34     -93.9626      1.00000
     35     -93.9391      1.00000
     36     -92.4699      1.00000
     37     -92.4356      1.00000
     38     -92.4046      1.00000
     39     -92.1091      1.00000
     40     -92.0688      1.00000
     41     -92.0569      1.00000
     42     -92.0045      1.00000
     43     -91.9617      1.00000
     44     -91.9455      1.00000
     45     -91.9448      1.00000
     46     -91.9203      1.00000
     47     -91.9080      1.00000
     48     -70.2305      1.00000
     49     -70.1991      1.00000
     50     -70.0743      1.00000
     51     -66.5187      1.00000
     52     -66.5075      1.00000
     53     -66.4992      1.00000
     54     -66.4642      1.00000
     55     -66.4488      1.00000
     56     -66.4406      1.00000
     57     -66.3834      1.00000
     58     -66.3758      1.00000
     59     -66.3567      1.00000
     60     -66.3547      1.00000
     61     -66.3501      1.00000
     62     -66.3292      1.00000
     63     -66.2346      1.00000
     64     -66.2196      1.00000
     65     -66.2002      1.00000
     66     -66.1788      1.00000
     67     -66.1745      1.00000
     68     -66.1735      1.00000
     69     -66.1689      1.00000
     70     -66.1428      1.00000
     71     -66.1200      1.00000
     72     -66.0807      1.00000
     73     -66.0518      1.00000
     74     -66.0198      1.00000
     75     -66.0178      1.00000
     76     -66.0026      1.00000
     77     -65.9688      1.00000
     78     -65.9478      1.00000
     79     -65.9327      1.00000
     80     -65.9292      1.00000
     81     -65.9115      1.00000
     82     -65.8850      1.00000
     83     -65.8751      1.00000
     84     -65.8670      1.00000
     85     -65.8574      1.00000
     86     -65.8422      1.00000
     87     -65.8350      1.00000
     88     -65.7978      1.00000
     89     -65.7921      1.00000
     90     -65.5370      1.00000
     91     -65.4944      1.00000
     92     -65.4666      1.00000
     93     -25.6051      1.00000
     94     -25.2693      1.00000
     95     -24.9226      1.00000
     96     -24.8944      1.00000
     97     -24.8685      1.00000
     98     -24.8114      1.00000
     99     -24.6547      1.00000
    100     -24.6110      1.00000
    101     -24.5675      1.00000
    102     -24.4971      1.00000
    103     -24.2516      1.00000
    104     -24.1854      1.00000
    105     -24.1208      1.00000
    106     -24.0971      1.00000
    107     -23.8476      1.00000
    108     -23.2867      1.00000
    109     -23.2132      1.00000
    110     -23.1115      1.00000
    111     -23.0860      1.00000
    112     -22.8571      1.00000
    113     -22.8225      1.00000
    114     -22.7846      1.00000
    115     -22.6112      1.00000
    116     -22.5943      1.00000
    117     -22.5369      1.00000
    118     -22.5204      1.00000
    119     -22.5075      1.00000
    120     -22.4511      1.00000
    121     -22.3345      1.00000
    122     -22.3024      1.00000
    123     -22.2610      1.00000
    124     -22.1932      1.00000
    125     -22.1804      1.00000
    126     -22.1646      1.00000
    127     -22.1473      1.00000
    128     -22.0840      1.00000
    129     -22.0703      1.00000
    130     -22.0662      1.00000
    131     -22.0442      1.00000
    132     -21.9973      1.00000
    133     -21.9835      1.00000
    134     -21.9762      1.00000
    135     -21.9423      1.00000
    136     -21.9124      1.00000
    137     -21.8889      1.00000
    138     -21.8784      1.00000
    139     -21.8648      1.00000
    140     -21.8499      1.00000
    141     -21.8188      1.00000
    142     -21.7915      1.00000
    143     -21.7725      1.00000
    144     -21.7513      1.00000
    145     -21.7301      1.00000
    146     -21.7006      1.00000
    147     -21.6814      1.00000
    148     -21.6597      1.00000
    149     -21.6458      1.00000
    150     -21.6320      1.00000
    151     -21.5962      1.00000
    152     -21.5601      1.00000
    153     -21.1950      1.00000
    154     -20.7267      1.00000
    155     -20.6400      1.00000
    156     -20.6034      1.00000
    157     -20.4166      1.00000
    158     -20.1057      1.00000
    159     -20.0184      1.00000
    160     -19.9964      1.00000
    161     -19.9551      1.00000
    162     -19.8913      1.00000
    163     -19.8452      1.00000
    164     -19.7397      1.00000
    165     -14.0192      1.00000
    166     -13.2546      1.00000
    167     -13.2078      1.00000
    168     -13.1194      1.00000
    169     -12.9339      1.00000
    170     -12.5336      1.00000
    171     -12.1401      1.00000
    172     -12.1088      1.00000
    173     -12.0746      1.00000
    174     -12.0312      1.00000
    175     -11.7396      1.00000
    176     -11.7132      1.00000
    177     -11.6744      1.00000
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    520       9.5183      0.00000
 Fermi energy:         1.2223544834

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2420      1.00000
      2    -140.1156      1.00000
      3    -139.7829      1.00000
      4    -139.7610      1.00000
      5    -138.2207      1.00000
      6    -137.8628      1.00000
      7    -137.7503      1.00000
      8    -137.7163      1.00000
      9    -114.1351      1.00000
     10    -106.7794      1.00000
     11    -106.7224      1.00000
     12    -106.6424      1.00000
     13    -106.6167      1.00000
     14    -106.4813      1.00000
     15    -106.4442      1.00000
     16    -106.4276      1.00000
     17    -106.3222      1.00000
     18    -106.2680      1.00000
     19    -106.1920      1.00000
     20    -106.1777      1.00000
     21    -106.1066      1.00000
     22    -106.0987      1.00000
     23    -105.7709      1.00000
     24     -94.4887      1.00000
     25     -94.4723      1.00000
     26     -94.4169      1.00000
     27     -94.3686      1.00000
     28     -94.3475      1.00000
     29     -94.2879      1.00000
     30     -94.0271      1.00000
     31     -94.0146      1.00000
     32     -94.0043      1.00000
     33     -93.9904      1.00000
     34     -93.9625      1.00000
     35     -93.9392      1.00000
     36     -92.4698      1.00000
     37     -92.4360      1.00000
     38     -92.4047      1.00000
     39     -92.1091      1.00000
     40     -92.0688      1.00000
     41     -92.0569      1.00000
     42     -92.0045      1.00000
     43     -91.9618      1.00000
     44     -91.9455      1.00000
     45     -91.9448      1.00000
     46     -91.9206      1.00000
     47     -91.9082      1.00000
     48     -70.0582      1.00000
     49     -70.0399      1.00000
     50     -69.9766      1.00000
     51     -66.5187      1.00000
     52     -66.5075      1.00000
     53     -66.4992      1.00000
     54     -66.4642      1.00000
     55     -66.4488      1.00000
     56     -66.4406      1.00000
     57     -66.3834      1.00000
     58     -66.3758      1.00000
     59     -66.3567      1.00000
     60     -66.3547      1.00000
     61     -66.3501      1.00000
     62     -66.3292      1.00000
     63     -66.2346      1.00000
     64     -66.2196      1.00000
     65     -66.2002      1.00000
     66     -66.1789      1.00000
     67     -66.1745      1.00000
     68     -66.1735      1.00000
     69     -66.1689      1.00000
     70     -66.1428      1.00000
     71     -66.1201      1.00000
     72     -66.0808      1.00000
     73     -66.0518      1.00000
     74     -66.0199      1.00000
     75     -66.0181      1.00000
     76     -66.0026      1.00000
     77     -65.9689      1.00000
     78     -65.9478      1.00000
     79     -65.9327      1.00000
     80     -65.9292      1.00000
     81     -65.9115      1.00000
     82     -65.8850      1.00000
     83     -65.8751      1.00000
     84     -65.8670      1.00000
     85     -65.8571      1.00000
     86     -65.8422      1.00000
     87     -65.8345      1.00000
     88     -65.7978      1.00000
     89     -65.7922      1.00000
     90     -65.5369      1.00000
     91     -65.4944      1.00000
     92     -65.4665      1.00000
     93     -25.6005      1.00000
     94     -25.2648      1.00000
     95     -24.9204      1.00000
     96     -24.8941      1.00000
     97     -24.8651      1.00000
     98     -24.8064      1.00000
     99     -24.6524      1.00000
    100     -24.6106      1.00000
    101     -24.5637      1.00000
    102     -24.4968      1.00000
    103     -24.2516      1.00000
    104     -24.1853      1.00000
    105     -24.1206      1.00000
    106     -24.0970      1.00000
    107     -23.8423      1.00000
    108     -23.2796      1.00000
    109     -23.2081      1.00000
    110     -23.1079      1.00000
    111     -23.0858      1.00000
    112     -22.8493      1.00000
    113     -22.8132      1.00000
    114     -22.7826      1.00000
    115     -22.6108      1.00000
    116     -22.5835      1.00000
    117     -22.5330      1.00000
    118     -22.5195      1.00000
    119     -22.5008      1.00000
    120     -22.4506      1.00000
    121     -22.3232      1.00000
    122     -22.2985      1.00000
    123     -22.2602      1.00000
    124     -22.1930      1.00000
    125     -22.1762      1.00000
    126     -22.1641      1.00000
    127     -22.1394      1.00000
    128     -22.0810      1.00000
    129     -22.0689      1.00000
    130     -22.0623      1.00000
    131     -22.0408      1.00000
    132     -21.9964      1.00000
    133     -21.9828      1.00000
    134     -21.9702      1.00000
    135     -21.9421      1.00000
    136     -21.9114      1.00000
    137     -21.8871      1.00000
    138     -21.8759      1.00000
    139     -21.8627      1.00000
    140     -21.8451      1.00000
    141     -21.8185      1.00000
    142     -21.7912      1.00000
    143     -21.7722      1.00000
    144     -21.7512      1.00000
    145     -21.7295      1.00000
    146     -21.7004      1.00000
    147     -21.6812      1.00000
    148     -21.6597      1.00000
    149     -21.6456      1.00000
    150     -21.6315      1.00000
    151     -21.5960      1.00000
    152     -21.5598      1.00000
    153     -21.1239      1.00000
    154     -20.7266      1.00000
    155     -20.6237      1.00000
    156     -20.6013      1.00000
    157     -20.3797      1.00000
    158     -20.0999      1.00000
    159     -20.0184      1.00000
    160     -19.9963      1.00000
    161     -19.9337      1.00000
    162     -19.8891      1.00000
    163     -19.8317      1.00000
    164     -19.7387      1.00000
    165     -14.0162      1.00000
    166     -13.2533      1.00000
    167     -13.2063      1.00000
    168     -13.1172      1.00000
    169     -12.9301      1.00000
    170     -12.5313      1.00000
    171     -12.1380      1.00000
    172     -12.1067      1.00000
    173     -12.0742      1.00000
    174     -12.0302      1.00000
    175     -11.7375      1.00000
    176     -11.7129      1.00000
    177     -11.6736      1.00000
    178     -11.4297      1.00000
    179     -11.2931      1.00000
    180     -10.7523      1.00000
    181     -10.7216      1.00000
    182     -10.6855      1.00000
    183     -10.6439      1.00000
    184     -10.3919      1.00000
    185     -10.2484      1.00000
    186     -10.1895      1.00000
    187     -10.1073      1.00000
    188     -10.0984      1.00000
    189     -10.0403      1.00000
    190      -9.9709      1.00000
    191      -9.8814      1.00000
    192      -9.8354      1.00000
    193      -9.7564      1.00000
    194      -9.7139      1.00000
    195      -9.6198      1.00000
    196      -9.5907      1.00000
    197      -9.4739      1.00000
    198      -9.4361      1.00000
    199      -9.3610      1.00000
    200      -9.3124      1.00000
    201      -9.2623      1.00000
    202      -9.2147      1.00000
    203      -9.0894      1.00000
    204      -9.0641      1.00000
    205      -9.0203      1.00000
    206      -8.9688      1.00000
    207      -8.8936      1.00000
    208      -8.8476      1.00000
    209      -8.8209      1.00000
    210      -8.8033      1.00000
    211      -8.7721      1.00000
    212      -8.7711      1.00000
    213      -8.7340      1.00000
    214      -8.6957      1.00000
    215      -8.6398      1.00000
    216      -8.5968      1.00000
    217      -8.5306      1.00000
    218      -8.5072      1.00000
    219      -8.4531      1.00000
    220      -8.4014      1.00000
    221      -8.3741      1.00000
    222      -8.2710      1.00000
    223      -8.1922      1.00000
    224      -8.1504      1.00000
    225      -7.9131      1.00000
    226      -7.7550      1.00000
    227      -7.5819      1.00000
    228      -7.5194      1.00000
    229      -7.4334      1.00000
    230      -7.4101      1.00000
    231      -7.3592      1.00000
    232      -7.2990      1.00000
    233      -7.1131      1.00000
    234      -7.1090      1.00000
    235      -7.0378      1.00000
    236      -7.0101      1.00000
    237      -6.9646      1.00000
    238      -6.8871      1.00000
    239      -6.8527      1.00000
    240      -6.7799      1.00000
    241      -6.7743      1.00000
    242      -6.7084      1.00000
    243      -6.6493      1.00000
    244      -6.5933      1.00000
    245      -6.5461      1.00000
    246      -6.5296      1.00000
    247      -6.5160      1.00000
    248      -6.4993      1.00000
    249      -6.4535      1.00000
    250      -6.4368      1.00000
    251      -6.4169      1.00000
    252      -6.4036      1.00000
    253      -6.3881      1.00000
    254      -6.3708      1.00000
    255      -6.3487      1.00000
    256      -6.3063      1.00000
    257      -6.2922      1.00000
    258      -6.2537      1.00000
    259      -6.2278      1.00000
    260      -6.2048      1.00000
    261      -6.1610      1.00000
    262      -6.1584      1.00000
    263      -6.1480      1.00000
    264      -6.0660      1.00000
    265      -6.0367      1.00000
    266      -6.0136      1.00000
    267      -5.9156      1.00000
    268      -5.8733      1.00000
    269      -5.8186      1.00000
    270      -5.7960      1.00000
    271      -5.7799      1.00000
    272      -5.7662      1.00000
    273      -5.7220      1.00000
    274      -5.7038      1.00000
    275      -5.6530      1.00000
    276      -5.6345      1.00000
    277      -5.6054      1.00000
    278      -5.5954      1.00000
    279      -5.5224      1.00000
    280      -5.5076      1.00000
    281      -5.4838      1.00000
    282      -5.4301      1.00000
    283      -5.4128      1.00000
    284      -5.3985      1.00000
    285      -5.3535      1.00000
    286      -5.3179      1.00000
    287      -5.3086      1.00000
    288      -5.2890      1.00000
    289      -5.2756      1.00000
    290      -5.2443      1.00000
    291      -5.2420      1.00000
    292      -5.2048      1.00000
    293      -5.1842      1.00000
    294      -5.1592      1.00000
    295      -5.1155      1.00000
    296      -5.1072      1.00000
    297      -5.0891      1.00000
    298      -5.0783      1.00000
    299      -5.0645      1.00000
    300      -5.0494      1.00000
    301      -5.0144      1.00000
    302      -5.0059      1.00000
    303      -4.9953      1.00000
    304      -4.9675      1.00000
    305      -4.9530      1.00000
    306      -4.9497      1.00000
    307      -4.9031      1.00000
    308      -4.8840      1.00000
    309      -4.8596      1.00000
    310      -4.8465      1.00000
    311      -4.8009      1.00000
    312      -4.7467      1.00000
    313      -4.6785      1.00000
    314      -4.6403      1.00000
    315      -4.6207      1.00000
    316      -4.5827      1.00000
    317      -4.5736      1.00000
    318      -4.5256      1.00000
    319      -4.4774      1.00000
    320      -4.4515      1.00000
    321      -4.4091      1.00000
    322      -4.3238      1.00000
    323      -4.3091      1.00000
    324      -4.2781      1.00000
    325      -4.2732      1.00000
    326      -4.2656      1.00000
    327      -4.2243      1.00000
    328      -4.2130      1.00000
    329      -4.1812      1.00000
    330      -4.1658      1.00000
    331      -4.1219      1.00000
    332      -4.0979      1.00000
    333      -4.0897      1.00000
    334      -4.0681      1.00000
    335      -4.0423      1.00000
    336      -4.0206      1.00000
    337      -3.9823      1.00000
    338      -3.9663      1.00000
    339      -3.9513      1.00000
    340      -3.9497      1.00000
    341      -3.9323      1.00000
    342      -3.9178      1.00000
    343      -3.9006      1.00000
    344      -3.8797      1.00000
    345      -3.8486      1.00000
    346      -3.8446      1.00000
    347      -3.8103      1.00000
    348      -3.8033      1.00000
    349      -3.7885      1.00000
    350      -3.7834      1.00000
    351      -3.7569      1.00000
    352      -3.7168      1.00000
    353      -3.7045      1.00000
    354      -3.6735      1.00000
    355      -3.6363      1.00000
    356      -3.5989      1.00000
    357      -3.5945      1.00000
    358      -3.5638      1.00000
    359      -3.5057      1.00000
    360      -3.4435      1.00000
    361      -3.4293      1.00000
    362      -3.3933      1.00000
    363      -3.3403      1.00000
    364      -3.3068      1.00000
    365      -3.2925      1.00000
    366      -3.2664      1.00000
    367      -3.2492      1.00000
    368      -3.2297      1.00000
    369      -3.1657      1.00000
    370      -2.9902      1.00000
    371      -2.8676      1.00000
    372      -2.8458      1.00000
    373      -2.7745      1.00000
    374      -2.7614      1.00000
    375      -2.7362      1.00000
    376      -2.6946      1.00000
    377      -2.6616      1.00000
    378      -2.5990      1.00000
    379      -2.4219      1.00000
    380      -2.3270      1.00000
    381      -0.6555      1.00000
    382      -0.6491      1.00000
    383      -0.5993      1.00000
    384      -0.4560      1.00000
    385      -0.2454      1.00000
    386       2.0186      0.00000
    387       3.5021      0.00000
    388       4.0615      0.00000
    389       4.2053      0.00000
    390       4.5641      0.00000
    391       4.6269      0.00000
    392       4.7315      0.00000
    393       4.7784      0.00000
    394       4.9477      0.00000
    395       5.1296      0.00000
    396       5.1959      0.00000
    397       5.3402      0.00000
    398       5.4500      0.00000
    399       5.5023      0.00000
    400       5.5464      0.00000
    401       5.5720      0.00000
    402       5.6050      0.00000
    403       5.6622      0.00000
    404       5.6730      0.00000
    405       5.7530      0.00000
    406       5.7661      0.00000
    407       5.8887      0.00000
    408       5.9816      0.00000
    409       6.0450      0.00000
    410       6.1182      0.00000
    411       6.2397      0.00000
    412       6.2950      0.00000
    413       6.3545      0.00000
    414       6.3764      0.00000
    415       6.4129      0.00000
    416       6.4645      0.00000
    417       6.5563      0.00000
    418       6.5661      0.00000
    419       6.6281      0.00000
    420       6.6363      0.00000
    421       6.6653      0.00000
    422       6.6749      0.00000
    423       6.7360      0.00000
    424       6.7609      0.00000
    425       6.8158      0.00000
    426       6.8432      0.00000
    427       6.8741      0.00000
    428       6.9113      0.00000
    429       6.9253      0.00000
    430       6.9373      0.00000
    431       6.9467      0.00000
    432       6.9949      0.00000
    433       7.0165      0.00000
    434       7.0327      0.00000
    435       7.0565      0.00000
    436       7.0942      0.00000
    437       7.1279      0.00000
    438       7.1312      0.00000
    439       7.1715      0.00000
    440       7.1984      0.00000
    441       7.2054      0.00000
    442       7.2363      0.00000
    443       7.2746      0.00000
    444       7.3000      0.00000
    445       7.3510      0.00000
    446       7.3738      0.00000
    447       7.4053      0.00000
    448       7.4220      0.00000
    449       7.5120      0.00000
    450       7.5317      0.00000
    451       7.5476      0.00000
    452       7.5727      0.00000
    453       7.5851      0.00000
    454       7.6019      0.00000
    455       7.6535      0.00000
    456       7.6753      0.00000
    457       7.6904      0.00000
    458       7.7228      0.00000
    459       7.7306      0.00000
    460       7.7478      0.00000
    461       7.7567      0.00000
    462       7.7899      0.00000
    463       7.8092      0.00000
    464       7.8251      0.00000
    465       7.8390      0.00000
    466       7.8738      0.00000
    467       7.8990      0.00000
    468       7.9312      0.00000
    469       7.9623      0.00000
    470       7.9752      0.00000
    471       8.0028      0.00000
    472       8.0190      0.00000
    473       8.0616      0.00000
    474       8.1018      0.00000
    475       8.1290      0.00000
    476       8.1621      0.00000
    477       8.1901      0.00000
    478       8.2112      0.00000
    479       8.2335      0.00000
    480       8.2425      0.00000
    481       8.2768      0.00000
    482       8.2836      0.00000
    483       8.3501      0.00000
    484       8.3782      0.00000
    485       8.4305      0.00000
    486       8.4457      0.00000
    487       8.4676      0.00000
    488       8.4945      0.00000
    489       8.5571      0.00000
    490       8.6034      0.00000
    491       8.6376      0.00000
    492       8.6424      0.00000
    493       8.6764      0.00000
    494       8.6951      0.00000
    495       8.7499      0.00000
    496       8.7602      0.00000
    497       8.7679      0.00000
    498       8.7978      0.00000
    499       8.8618      0.00000
    500       8.8687      0.00000
    501       8.9374      0.00000
    502       8.9430      0.00000
    503       8.9773      0.00000
    504       8.9908      0.00000
    505       9.0139      0.00000
    506       9.0627      0.00000
    507       9.1091      0.00000
    508       9.1154      0.00000
    509       9.1603      0.00000
    510       9.1782      0.00000
    511       9.2130      0.00000
    512       9.2511      0.00000
    513       9.2648      0.00000
    514       9.2939      0.00000
    515       9.3310      0.00000
    516       9.3386      0.00000
    517       9.4134      0.00000
    518       9.4307      0.00000
    519       9.4580      0.00000
    520       9.5225      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.917  16.119 -16.340  -0.003   0.016   0.001  -0.004   0.014
 16.119   3.725  -6.565   0.005   0.005   0.006   0.006   0.006
-16.340  -6.565  15.464  -0.006  -0.005  -0.006   0.001  -0.000
 -0.003   0.005  -0.006 -73.504   0.018   0.041 -64.081   0.016
  0.016   0.005  -0.005   0.018 -73.401  -0.012   0.016 -63.994
  0.001   0.006  -0.006   0.041  -0.012 -73.434   0.035  -0.009
 -0.004   0.006   0.001 -64.081   0.016   0.035 -55.919   0.014
  0.014   0.006  -0.000   0.016 -63.994  -0.009   0.014 -55.846
  0.001   0.006  -0.003   0.035  -0.009 -64.020   0.031  -0.007
 -0.025  -0.011   0.040   8.414   0.003   0.013   4.872  -0.003
 -0.021  -0.017   0.044   0.003   8.474  -0.014  -0.003   4.921
 -0.022  -0.013   0.028   0.013  -0.014   8.453   0.006  -0.020
  0.047  -0.004   0.026  -0.003  -0.002  -0.008  -0.001   0.000
  0.022   0.001   0.022   0.004  -0.012  -0.002   0.005  -0.008
  0.042  -0.009   0.018   0.003   0.008   0.000   0.003   0.008
 -0.009   0.008   0.026  -0.002  -0.006   0.005   0.000  -0.003
  0.039  -0.007   0.021   0.009   0.000  -0.004   0.009   0.001
 -0.023   0.008  -0.050   0.010   0.010   0.019   0.009   0.007
 -0.002   0.006  -0.047   0.004   0.018   0.010   0.005   0.017
 -0.039   0.008  -0.004  -0.003  -0.001   0.001  -0.004   0.002
  0.035   0.004  -0.070   0.010   0.018   0.013   0.007   0.016
 -0.030   0.008  -0.023  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.031  -0.018  -0.015
 -0.012  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.025
  0.034  -0.004   0.006   0.005  -0.013   0.001   0.005  -0.014
 -0.049  -0.030   0.010  -0.015  -0.030  -0.031  -0.015  -0.030
  0.023  -0.009   0.007   0.003  -0.008  -0.015   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.004   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.002
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.005  -0.010  -0.003   0.005   0.009   0.015   0.001   0.005
 -0.000  -0.003  -0.001  -0.014  -0.003   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.001   0.010  -0.027
 -0.002  -0.005  -0.001   0.024   0.009   0.006   0.021   0.004
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.884  16.079 -16.338   0.006   0.036   0.019   0.006   0.032
 16.079   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.005
-16.338  -6.501  15.850   0.022   0.036   0.033   0.013   0.023
  0.006   0.000   0.022 -73.369   0.003   0.015 -63.974   0.009
  0.036  -0.006   0.036   0.003 -73.324  -0.007   0.009 -63.929
  0.019  -0.004   0.033   0.015  -0.007 -73.350   0.019   0.003
  0.006  -0.000   0.013 -63.974   0.009   0.019 -55.832   0.012
  0.032  -0.005   0.023   0.009 -63.929   0.003   0.012 -55.789
  0.018  -0.005   0.018   0.019   0.003 -63.951   0.021   0.009
  0.007  -0.001  -0.026   8.506  -0.060  -0.055   4.962  -0.066
  0.030  -0.000  -0.029  -0.060   8.455  -0.088  -0.066   4.905
  0.026   0.004  -0.046  -0.055  -0.088   8.451  -0.062  -0.098
  0.020   0.030  -0.038   0.004   0.011   0.003   0.001   0.010
  0.008   0.031  -0.039   0.012  -0.001   0.011   0.009  -0.003
  0.022   0.008  -0.016   0.008   0.013   0.004   0.007   0.009
  0.000   0.046  -0.053   0.011   0.011   0.022   0.010   0.007
  0.012   0.015  -0.021   0.017   0.005   0.000   0.017   0.005
  0.031  -0.015  -0.067  -0.007  -0.008  -0.001  -0.007  -0.006
  0.041  -0.016  -0.070  -0.013  -0.002  -0.008  -0.011  -0.001
 -0.006  -0.003  -0.011  -0.006  -0.015  -0.001  -0.004  -0.014
  0.071  -0.024  -0.109  -0.008  -0.013  -0.018  -0.006  -0.011
  0.014  -0.007  -0.030  -0.010  -0.003  -0.005  -0.007  -0.002
 -0.080  -0.041   0.021   0.030   0.008   0.017   0.029   0.008
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.022
 -0.014  -0.011   0.008  -0.003   0.035  -0.012  -0.003   0.033
 -0.135  -0.060   0.032   0.008   0.039   0.036   0.008   0.038
 -0.038  -0.019   0.008  -0.011   0.002   0.029  -0.012   0.001
  0.003   0.002   0.000   0.015   0.011   0.027   0.012   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.013   0.002  -0.019  -0.009   0.003
  0.001   0.001   0.006   0.005   0.033   0.014   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.032  -0.032  -0.053  -0.033  -0.030
 -0.007   0.005  -0.005  -0.042  -0.076  -0.068  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.045  -0.021  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.027   0.022  -0.001
 -0.003   0.004  -0.002  -0.021  -0.050  -0.043  -0.018  -0.059
 -0.004   0.000  -0.002  -0.011  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.089   0.037  -0.124  -0.096  -0.039   0.004   0.004   0.003  -0.157  -0.156  -0.040  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.292   0.274   0.297  -0.327  -0.292  -0.317   0.011   0.008   0.008   0.018   0.031  -0.016   0.045
  0.001   0.089  -0.002   0.274   2.442   0.376  -0.292  -0.486  -0.401   0.008   0.015   0.010   0.029   0.034   0.021   0.039
  0.001   0.037  -0.002   0.297   0.376   2.511  -0.317  -0.401  -0.561   0.008   0.010   0.016   0.077   0.044   0.005   0.089
 -0.000  -0.124   0.001  -0.327  -0.292  -0.317   0.368   0.312   0.339  -0.010  -0.008  -0.009  -0.020  -0.033   0.017  -0.049
 -0.001  -0.096   0.002  -0.292  -0.486  -0.401   0.312   0.536   0.427  -0.008  -0.014  -0.011  -0.032  -0.037  -0.022  -0.043
 -0.001  -0.039   0.002  -0.317  -0.401  -0.561   0.339   0.427   0.618  -0.009  -0.011  -0.016  -0.084  -0.048  -0.006  -0.096
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.003
 -0.001  -0.157   0.000   0.018   0.029   0.077  -0.020  -0.032  -0.084   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.031   0.034   0.044  -0.033  -0.037  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.038
 -0.000  -0.040  -0.000  -0.016   0.021   0.005   0.017  -0.022  -0.006  -0.000  -0.000   0.001  -0.016  -0.011   1.999  -0.015
 -0.001  -0.224   0.000   0.045   0.039   0.089  -0.049  -0.043  -0.096   0.002   0.001   0.003  -0.039  -0.038  -0.015   1.949
 -0.000  -0.072   0.000   0.025   0.023   0.002  -0.028  -0.026  -0.001   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
  0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.040   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.020  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.002   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.650  -0.001   0.284   0.322   0.330  -0.309  -0.352  -0.360   0.009   0.010   0.010   0.135   0.132   0.064   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.284  -0.001   0.121   0.118   0.122  -0.129  -0.132  -0.136   0.004   0.003   0.004   0.079   0.078  -0.007   0.046
  0.001   0.322  -0.001   0.118   0.150   0.139  -0.132  -0.166  -0.157   0.003   0.004   0.004   0.043   0.075   0.068   0.101
  0.001   0.330  -0.001   0.122   0.139   0.159  -0.136  -0.157  -0.175   0.004   0.004   0.005   0.080   0.042  -0.003   0.102
 -0.000  -0.309   0.001  -0.129  -0.132  -0.136   0.137   0.148   0.153  -0.004  -0.004  -0.004  -0.086  -0.085   0.007  -0.050
 -0.001  -0.352   0.001  -0.132  -0.166  -0.157   0.148   0.184   0.176  -0.004  -0.005  -0.005  -0.047  -0.082  -0.074  -0.110
 -0.001  -0.360   0.001  -0.136  -0.157  -0.175   0.153   0.176   0.192  -0.005  -0.005  -0.006  -0.087  -0.046   0.003  -0.111
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.135  -0.001   0.079   0.043   0.080  -0.086  -0.047  -0.087   0.003   0.002   0.003   0.020   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.075   0.042  -0.085  -0.082  -0.046   0.003   0.003   0.001   0.024   0.020   0.011   0.033
  0.000   0.064  -0.001  -0.007   0.068  -0.003   0.007  -0.074   0.003  -0.000   0.003  -0.000   0.013   0.011  -0.001   0.015
  0.001   0.180  -0.001   0.046   0.101   0.102  -0.050  -0.110  -0.111   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.028   0.069   0.019  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.003  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.007  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2620: real time      0.2626
    STRESS:  cpu time      2.7281: real time      2.7350
    FORCOR:  cpu time      0.4198: 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   965.67600   965.67600   965.67600
  Ewald     158.56142  1953.64209 -3590.63304  1612.56072  -750.46405  1652.22769
  Hartree 23273.38295 24878.70944 19834.34235  1456.16474  -726.47060  1519.21785
  E(xc)   -4581.10192 -4581.23027 -4580.29897     0.37665    -0.13817     0.25566
  Local  -38790.91692-42195.14361-31605.28460 -3067.85933  1483.70166 -3165.23818
  n-local   427.17018   432.38157   418.18285    -3.71538     8.36973     0.82405
  augment  3760.46703  3760.74791  3762.70263     0.45232    -1.35502    -0.98139
  Kinetic 14787.21366 14786.75403 14795.78455     1.88752   -14.01276    -6.42961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45240     1.53715     0.47177    -0.13275    -0.36921    -0.12393
  in kB       0.30578     1.03898     0.31887    -0.08973    -0.24955    -0.08376
  external pressure =        0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.40
      direct lattice vectors                 reciprocal lattice vectors
    13.723636219  0.056900507  0.015696376     0.072693434  0.041947132 -0.000322488
    -6.817294105 11.814576060  0.046711466    -0.000349613  0.084441183 -0.000432247
     0.021569997  0.074748743 14.585033205    -0.000077113 -0.000315583  0.068565168

  length of vectors
    13.723763155 13.640450445 14.585240698     0.083928549  0.084443013  0.068565938


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.383E+03 0.115E+03 0.138E+03   -.387E+03 -.120E+03 -.142E+03   0.337E+01 0.475E+01 0.413E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.185E+01
   -.335E+03 0.380E+03 -.231E+03   0.339E+03 -.374E+03 0.233E+03   -.435E+01 -.615E+01 -.185E+01
   0.260E+03 -.128E+03 0.972E+02   -.266E+03 0.121E+03 -.995E+02   0.526E+01 0.725E+01 0.237E+01
   0.302E+03 -.286E+03 0.300E+03   -.307E+03 0.280E+03 -.302E+03   0.445E+01 0.633E+01 0.210E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.171E+03 -.180E+03   0.121E+01 0.780E+01 -.294E+01
   0.426E+03 -.109E+03 0.305E+03   -.430E+03 0.103E+03 -.304E+03   0.336E+01 0.605E+01 -.955E+00
   -.286E+03 0.918E+02 -.260E+03   0.289E+03 -.863E+02 0.258E+03   -.275E+01 -.550E+01 0.245E+01
   -.572E+03 0.152E+03 -.400E+03   0.578E+03 -.147E+03 0.398E+03   -.602E+01 -.499E+01 0.294E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.113E+03   0.685E+00 0.154E+01 -.737E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.477E+02 -.148E+03   -.366E+00 0.709E+00 -.730E+00
   -.501E+02 0.187E+03 0.149E+03   0.464E+02 -.190E+03 -.152E+03   0.378E+01 0.307E+01 0.355E+01
   -.285E+03 0.523E+01 -.107E+03   0.285E+03 -.454E+01 0.105E+03   0.101E+00 -.671E+00 0.132E+01
   0.858E+02 -.165E+03 -.901E+02   -.821E+02 0.170E+03 0.942E+02   -.374E+01 -.509E+01 -.405E+01
   0.165E+03 0.163E+03 -.662E+02   -.165E+03 -.161E+03 0.658E+02   -.396E+00 -.136E+01 0.489E+00
   -.116E+03 0.288E+03 0.148E+03   0.111E+03 -.283E+03 -.149E+03   0.553E+01 -.461E+01 0.153E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.396E+01 0.320E+01 -.821E+01
   -.424E+03 -.148E+03 0.411E+03   0.427E+03 0.146E+03 -.405E+03   -.358E+01 0.155E+01 -.611E+01
   0.783E+02 0.431E+03 0.295E+03   -.813E+02 -.423E+03 -.299E+03   0.302E+01 -.767E+01 0.323E+01
   -.169E+02 -.317E+03 -.251E+03   0.185E+02 0.309E+03 0.252E+03   -.161E+01 0.823E+01 -.116E+01
   0.220E+03 0.147E+03 -.287E+03   -.223E+03 -.146E+03 0.280E+03   0.286E+01 -.800E+00 0.748E+01
   -.521E+02 -.524E+03 -.304E+03   0.568E+02 0.525E+03 0.306E+03   -.473E+01 -.124E+01 -.191E+01
   0.390E+03 0.177E+03 -.295E+03   -.393E+03 -.174E+03 0.286E+03   0.325E+01 -.292E+01 0.832E+01
   -.361E+02 -.994E+02 -.565E+02   0.364E+02 0.998E+02 0.569E+02   -.336E+00 -.488E+00 -.393E+00
   -.155E+02 -.123E+03 -.127E+03   0.158E+02 0.121E+03 0.132E+03   -.262E+00 0.150E+01 -.482E+01
   0.135E+03 0.366E+02 -.109E+03   -.139E+03 -.371E+02 0.107E+03   0.344E+01 0.384E+00 0.246E+01
   0.185E+03 0.854E+02 -.953E+02   -.188E+03 -.835E+02 0.917E+02   0.247E+01 -.215E+01 0.364E+01
   0.114E+03 -.190E+02 -.397E+02   -.113E+03 0.208E+02 0.371E+02   -.173E+01 -.193E+01 0.270E+01
   0.399E+02 -.211E+03 -.131E+03   -.394E+02 0.210E+03 0.136E+03   -.434E+00 0.592E+00 -.439E+01
   -.840E+02 0.762E+02 -.569E+02   0.840E+02 -.758E+02 0.571E+02   0.128E+00 -.429E+00 -.166E+00
   0.258E+02 0.135E+03 0.871E+02   -.264E+02 -.135E+03 -.913E+02   0.616E+00 -.658E+00 0.440E+01
   -.138E+03 -.263E+01 0.494E+02   0.140E+03 0.105E+01 -.457E+02   -.267E+01 0.164E+01 -.377E+01
   -.467E+01 0.195E+03 0.162E+03   0.425E+01 -.194E+03 -.166E+03   0.427E+00 -.960E+00 0.480E+01
   0.176E+02 0.972E+02 0.835E+02   -.178E+02 -.977E+02 -.837E+02   0.115E+00 0.525E+00 0.140E+00
   -.178E+03 -.104E+03 0.166E+03   0.182E+03 0.105E+03 -.164E+03   -.343E+01 -.102E+01 -.212E+01
   0.907E+02 -.641E+02 0.813E+02   -.902E+02 0.638E+02 -.810E+02   -.560E+00 0.351E+00 -.248E+00
   -.105E+03 0.449E+01 0.610E+02   0.104E+03 -.657E+01 -.581E+02   0.179E+01 0.215E+01 -.295E+01
   -.178E+03 0.247E+02 -.204E+03   0.180E+03 -.485E+02 0.220E+03   -.142E+01 0.238E+02 -.164E+02
   -.137E+03 0.737E+01 -.297E+03   0.138E+03 -.360E+02 0.312E+03   -.963E+00 0.286E+02 -.157E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.150E+03 0.358E+03   -.791E+01 -.123E+02 -.256E+02
   -.289E+03 -.405E+02 0.207E+03   0.313E+03 0.434E+02 -.213E+03   -.232E+02 -.291E+01 0.583E+01
   0.163E+03 -.133E+02 0.238E+03   -.167E+03 0.408E+02 -.251E+03   0.382E+01 -.276E+02 0.134E+02
   0.176E+03 -.700E+01 -.350E+03   -.165E+03 0.166E+02 0.373E+03   -.103E+02 -.959E+01 -.236E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.908E+00
   0.505E+02 -.220E+03 -.251E+03   -.300E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.206E+02 0.230E+03   -.163E+03 0.450E+02 -.246E+03   0.238E+01 -.245E+02 0.162E+02
   0.521E+02 0.691E+02 0.397E+03   -.499E+02 -.427E+02 -.415E+03   -.228E+01 -.264E+02 0.177E+02
   -.252E+02 -.598E+02 -.344E+03   0.278E+02 0.331E+02 0.360E+03   -.267E+01 0.268E+02 -.161E+02
   -.978E+02 0.729E+02 0.324E+03   0.114E+03 -.723E+02 -.332E+03   -.166E+02 -.604E+00 0.793E+01
   0.210E+03 -.128E+02 -.172E+03   -.230E+03 0.103E+02 0.173E+03   0.196E+02 0.260E+01 -.599E+00
   -.155E+03 0.169E+03 0.242E+03   0.145E+03 -.183E+03 -.263E+03   0.103E+02 0.143E+02 0.212E+02
   0.128E+02 -.133E+03 -.408E+03   -.288E+02 0.134E+03 0.415E+03   0.160E+02 -.129E+01 -.714E+01
   -.498E+02 0.197E+03 0.267E+03   0.290E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.719E+02 0.131E+03 -.122E+03   -.957E+02 -.119E+03 0.126E+03   0.239E+02 -.122E+02 -.409E+01
   -.162E+03 0.490E+02 0.420E+03   0.154E+03 -.599E+02 -.446E+03   0.818E+01 0.109E+02 0.257E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.620E+01 -.322E+02 -.639E+01
   -.168E+03 -.308E+03 0.371E+02   0.161E+03 0.341E+03 -.313E+02   0.773E+01 -.330E+02 -.575E+01
   0.391E+03 -.639E+02 -.237E+02   -.419E+03 0.501E+02 0.378E+02   0.275E+02 0.139E+02 -.142E+02
   -.205E+03 0.220E+03 -.227E+03   0.212E+03 -.224E+03 0.242E+03   -.763E+01 0.459E+01 -.152E+02
   -.986E+02 -.363E+03 0.104E+03   0.852E+02 0.395E+03 -.104E+03   0.134E+02 -.320E+02 0.154E+00
   0.426E+03 -.167E+03 -.904E+01   -.455E+03 0.166E+03 0.223E+02   0.292E+02 0.116E+01 -.133E+02
   -.186E+03 0.224E+03 -.157E+03   0.195E+03 -.234E+03 0.169E+03   -.880E+01 0.947E+01 -.113E+02
   0.420E+03 -.231E+03 0.649E+02   -.452E+03 0.228E+03 -.534E+02   0.314E+02 0.224E+01 -.116E+02
   -.683E+02 0.342E+03 0.502E+02   0.920E+02 -.352E+03 -.348E+02   -.239E+02 0.978E+01 -.155E+02
   0.159E+03 -.290E+03 0.104E+03   -.168E+03 0.297E+03 -.114E+03   0.932E+01 -.776E+01 0.104E+02
   -.387E+03 0.196E+03 -.521E+02   0.418E+03 -.193E+03 0.419E+02   -.306E+02 -.285E+01 0.102E+02
   0.276E+03 -.295E+03 0.159E+03   -.289E+03 0.309E+03 -.168E+03   0.129E+02 -.146E+02 0.956E+01
   0.558E+02 -.271E+03 -.337E+02   -.763E+02 0.276E+03 0.185E+02   0.205E+02 -.452E+01 0.153E+02
   -.429E+03 0.394E+02 0.743E+02   0.458E+03 -.267E+02 -.904E+02   -.285E+02 -.127E+02 0.161E+02
   -.415E+03 0.247E+03 -.283E+02   0.444E+03 -.246E+03 0.126E+02   -.286E+02 -.465E+00 0.156E+02
   0.173E+03 0.322E+03 -.130E+03   -.161E+03 -.353E+03 0.129E+03   -.129E+02 0.312E+02 0.148E+01
   0.180E+03 0.290E+03 -.964E+02   -.173E+03 -.322E+03 0.907E+02   -.734E+01 0.313E+02 0.566E+01
   0.163E+03 0.366E+03 -.206E+02   -.157E+03 -.401E+03 0.156E+02   -.650E+01 0.347E+02 0.500E+01
   0.579E+02 -.111E+03 -.310E+03   -.360E+02 0.115E+03 0.334E+03   -.220E+02 -.368E+01 -.241E+02
   0.451E+02 -.228E+03 -.353E+03   -.215E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.851E+02 0.105E+03 -.324E+03   -.964E+02 -.842E+02 0.341E+03   0.113E+02 -.211E+02 -.175E+02
   -.515E+02 0.269E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.234E+02 0.146E+02 0.234E+02
   -.101E+03 -.996E+02 0.242E+03   0.115E+03 0.769E+02 -.255E+03   -.134E+02 0.226E+02 0.128E+02
   0.192E+03 0.151E+03 -.340E+03   -.205E+03 -.128E+03 0.356E+03   0.129E+02 -.226E+02 -.169E+02
   -.617E+02 0.134E+03 0.334E+03   0.402E+02 -.140E+03 -.359E+03   0.216E+02 0.620E+01 0.247E+02
   0.124E+03 0.120E+03 -.190E+03   -.143E+03 -.105E+03 0.200E+03   0.192E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.219E+03   0.146E+03 0.107E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.178E+03 -.163E+03 0.419E+03   0.189E+03 0.141E+03 -.435E+03   -.112E+02 0.217E+02 0.157E+02
   0.660E+02 -.365E+03 -.402E+03   -.430E+02 0.379E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.356E+02 0.299E+03 0.396E+03   0.116E+02 -.310E+03 -.416E+03   0.239E+02 0.107E+02 0.202E+02
   0.245E+03 -.980E+02 0.381E+03   -.258E+03 0.968E+02 -.403E+03   0.130E+02 0.121E+01 0.221E+02
   -.196E+03 0.748E+02 -.388E+03   0.206E+03 -.728E+02 0.408E+03   -.104E+02 -.207E+01 -.200E+02
   0.253E+03 -.103E+03 0.443E+03   -.262E+03 0.100E+03 -.463E+03   0.951E+01 0.254E+01 0.202E+02
   0.179E+03 -.171E+02 0.300E+03   -.175E+03 0.373E+02 -.323E+03   -.388E+01 -.202E+02 0.227E+02
   -.169E+03 0.644E+01 -.280E+03   0.163E+03 -.255E+02 0.302E+03   0.601E+01 0.191E+02 -.218E+02
   -.330E+03 0.170E+03 -.502E+03   0.342E+03 -.169E+03 0.525E+03   -.117E+02 -.661E+00 -.236E+02
   0.111E+03 -.232E+03 -.669E+02   -.114E+03 0.244E+03 0.466E+02   0.329E+01 -.120E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.222E+03   0.584E+01 -.156E+02 0.730E+01
   0.126E+03 0.290E+03 -.836E+02   -.127E+03 -.308E+03 0.581E+02   0.526E+00 0.176E+02 0.256E+02
   -.485E+03 0.517E+02 0.532E+02   0.508E+03 -.580E+02 -.605E+02   -.231E+02 0.628E+01 0.727E+01
   0.230E+03 0.390E+03 -.584E+01   -.236E+03 -.413E+03 -.187E+02   0.594E+01 0.229E+02 0.248E+02
   0.106E+03 0.275E+03 -.418E+00   -.106E+03 -.298E+03 -.224E+02   -.364E+00 0.235E+02 0.229E+02
   -.353E+03 0.676E+02 -.681E+02   0.376E+03 -.747E+02 0.493E+02   -.231E+02 0.708E+01 0.188E+02
   -.605E+03 0.709E+02 0.106E+03   0.626E+03 -.757E+02 -.114E+03   -.210E+02 0.476E+01 0.810E+01
   0.166E+03 -.387E+03 -.170E+03   -.166E+03 0.401E+03 0.161E+03   0.258E+00 -.145E+02 0.881E+01
   0.433E+03 -.604E+02 -.124E+03   -.452E+03 0.648E+02 0.132E+03   0.190E+02 -.444E+01 -.732E+01
   -.852E+02 0.303E+03 0.169E+03   0.853E+02 -.319E+03 -.161E+03   -.740E-01 0.162E+02 -.807E+01
   0.533E+03 -.350E+02 -.760E+02   -.552E+03 0.392E+02 0.834E+02   0.199E+02 -.415E+01 -.735E+01
   0.366E+03 -.575E+02 0.106E+03   -.391E+03 0.650E+02 -.878E+02   0.251E+02 -.748E+01 -.184E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.824E+02   -.286E+01 0.119E+02 -.208E+02
   -.187E+03 0.410E+03 0.218E+03   0.194E+03 -.427E+03 -.211E+03   -.732E+01 0.167E+02 -.741E+01
   -.177E+03 -.328E+03 -.207E+02   0.182E+03 0.354E+03 0.442E+02   -.476E+01 -.259E+02 -.237E+02
   -.971E+02 -.267E+03 0.406E+02   0.976E+02 0.288E+03 -.170E+02   -.429E+00 -.219E+02 -.237E+02
   -.197E+03 -.430E+03 0.884E+02   0.198E+03 0.450E+03 -.644E+02   -.101E+01 -.197E+02 -.240E+02
 -----------------------------------------------------------------------------------------------
   0.531E+01 -.292E+01 -.273E+01   0.682E-12 0.284E-11 -.117E-11   -.560E+01 0.352E+01 0.292E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26314      4.08818      5.19694        -0.067170     -0.013441      0.181829
      1.54047      5.24018     11.29914         0.037943      0.060464     -0.010689
      8.42576      1.28335      6.39683        -0.095573     -0.129120     -0.092323
     -1.51622     10.67547      8.21942         0.005815      0.024148      0.029858
      5.40028      6.69422      3.30042         0.012439     -0.017716      0.004039
     -2.99005      8.00331      8.13137         0.059080      0.046134      0.001107
      3.74920      4.08731      3.31254        -0.035441     -0.012890     -0.045616
      3.16262      7.86880     11.23985         0.045980      0.020718      0.045276
      9.89863      3.93580      6.48057         0.154170      0.038952      0.042263
     -3.66739     11.86201     13.09897         0.018505     -0.012709      0.009610
     -1.52190      2.75326     13.00944        -0.007420     -0.013350      0.011333
      5.37086      9.17782     13.13393         0.011916      0.001513     -0.007236
      8.45560      9.19124      1.63099         0.022616      0.016891     -0.016870
      1.57077      2.77334      1.52205        -0.027428     -0.026602     -0.004611
     10.59306      0.07311      1.53612        -0.062069      0.027963      0.000448
     -1.51320      5.31601      8.17680         0.041282      0.034495      0.017488
      3.12540      7.85590      8.19320         0.000373     -0.013822      0.023747
      9.99143      3.89223      3.37643        -0.017631     -0.005917     -0.037866
      5.31850      1.33157      3.36883         0.022828     -0.012020     -0.063445
      1.64023     10.62488     11.21730        -0.008726     -0.002016      0.041506
     -3.04471      8.03698     11.26920        -0.006728      0.007075     -0.002657
      8.40749      6.69539      6.40624        -0.003771      0.057502      0.049286
      3.81110      4.09222      6.42688        -0.010321     -0.011929     -0.011481
     -1.50476      2.68353      1.62652         0.042281     -0.001962      0.004532
     -1.43893     10.72950     11.35606         0.034271      0.032408     -0.107301
     -1.47918      5.29694     11.36599        -0.034906     -0.082165     -0.035713
      5.37263      1.32764      6.49550        -0.079789     -0.135721     -0.072024
      5.40951      9.15576      1.67152         0.008629      0.012512     -0.043013
      5.37105      6.80617      6.44210         0.100539     -0.003991     -0.030927
     -3.65803     11.79035      1.60763         0.042253     -0.002031      0.047780
      1.52312      5.15388      8.16495        -0.068703     -0.009727     -0.036439
      1.55047     10.64981      8.14302        -0.143926     -0.024982      0.132625
      8.40926      1.17992      3.27561         0.002159      0.109778     -0.075273
      8.43154      9.25384     13.01337        -0.069331      0.004698      0.006192
      8.42712      6.65583      3.23464         0.012578     -0.006459      0.006087
     10.64463      0.13774     13.05728        -0.001431      0.008046     -0.007498
      1.53323      2.77197     12.95601        -0.068895     -0.029418      0.050369
     11.69753      1.33360      1.96591        -0.007878     -0.013957      0.028144
     -1.90003      9.32708     11.67580        -0.027707     -0.078589      0.022073
      0.01467      5.48661     11.82794         0.064407     -0.000510      0.001354
     -1.73878      7.00536      8.00185         0.039974     -0.002064      0.024601
      1.94536      6.58830      7.87970         0.019226      0.016770     -0.013785
      6.87153      1.46290      6.89389         0.137802      0.011348      0.017142
      4.91037     10.87714     13.11307         0.020863     -0.017668      0.012125
      6.81450      9.48140      2.16285        -0.018923      0.006218     -0.003548
     -4.79809     10.61477     12.67453         0.015682      0.027462     -0.023869
      8.94114      2.54911      2.91420         0.013118      0.018403     -0.015562
      4.93910      5.39061      6.79269        -0.014004     -0.007704      0.013948
      4.83900      2.92632      3.12936        -0.016171     -0.005083     -0.025746
      1.98124      8.96508     11.22610        -0.018358      0.019599     -0.009106
      0.04835     10.42400      7.78170         0.076278      0.013289      0.000884
      8.59485      4.94490      6.46438        -0.004725     -0.046923      0.032420
      0.12178      2.44128     12.48494         0.046337      0.006275      0.009493
      2.14681      1.11535      1.62572         0.003963      0.032910      0.008358
      6.93364      6.48781      2.76764        -0.072569     -0.021054     -0.009732
     11.37482      3.80161      2.32618        -0.007482     -0.001396      0.012446
     -2.30059     11.78142     12.02009        -0.041021      0.043957      0.042412
     -2.08008      4.17622     12.19808         0.014927      0.058909     -0.025634
     10.99581      4.38574      7.52706        -0.100246     -0.083563     -0.108275
      4.37999      7.82349      6.97305        -0.044620      0.041086      0.014432
      4.81300      0.24851      7.46071         0.010244      0.059357     -0.044175
      4.29665      8.18271     12.30731        -0.027938     -0.001475     -0.034327
      4.82274      8.05136      2.59704        -0.012396     -0.049514      0.023605
      4.35254      0.20614      2.47057        -0.037205     -0.007766     -0.036346
     -4.18310      7.62599      7.15155        -0.034508     -0.040165     -0.043825
      2.10065      3.89637     12.03967         0.022045      0.065108     -0.054533
      2.51570      3.90921      2.32512        -0.002428      0.025285      0.018854
      2.68783     11.60423     12.16549        -0.008175     -0.008429     -0.004558
      9.04805      7.74489      2.37994         0.021805     -0.008396     -0.020743
      2.09690     11.69090      7.14303         0.025304      0.150750     -0.125099
      2.51480      4.15547      7.60011         0.009549     -0.003418     -0.016290
     -4.41229      8.15757     12.32813         0.034000     -0.031401     -0.024299
      9.23529      0.08859      2.62529         0.041692     -0.084696     -0.030764
     -0.06875      2.77838      2.10384        -0.012777      0.001685      0.007829
      0.00346     10.94656     11.74218         0.025910     -0.000943      0.009199
     -2.19219      6.58121     11.69323        -0.010211      0.028329      0.007593
      0.12675      4.88338      7.65560         0.019548      0.007430      0.008869
      2.28334      9.37051      7.90143         0.042115     -0.063498     -0.016229
      4.65379      2.59744      6.82062        -0.019789      0.060817      0.014825
      7.00128      9.10509     12.52149         0.036135      0.004917      0.005131
      4.50418     10.34779      1.84267         0.013432     -0.022068     -0.004954
      2.44948      1.59232     12.74310         0.006040     -0.009280     -0.005473
      9.13662      5.35397      2.96000        -0.033142      0.061743     -0.003336
      6.76977      7.07481      6.94902        -0.009008     -0.018774     -0.022853
      6.96587      1.00634      2.88808        -0.116037     -0.005944     -0.017210
     -2.42557      9.51039      7.69997        -0.037623     -0.050365     -0.004860
      2.47074      6.44448     11.69283        -0.075747     -0.128853     -0.010982
      4.48015      5.49732      2.88119         0.041753      0.070488     -0.021600
     11.24353      1.45060     12.56740        -0.005909      0.004276      0.002017
     -4.32637     10.50045      2.07041        -0.008178     -0.009960      0.019874
      9.31761      2.45383      6.94910         0.087549      0.080978      0.033602
     -1.58086      2.92135      0.12161        -0.011361      0.006887     -0.053547
     -1.56879     10.97521      9.80866         0.011622     -0.007135      0.017692
     -1.47844      4.93198      9.90648         0.000931     -0.004793      0.045813
      3.75722      7.69058      9.75756         0.011611     -0.000715     -0.052763
      5.23837      0.83065      5.07886         0.013929      0.046937      0.111565
      5.41595      8.63222      0.25121         0.005008      0.000377      0.021369
     -3.16345     11.62910      0.16172         0.013208     -0.001423     -0.051644
     10.47397      3.78519      4.99843         0.023605     -0.037224      0.051176
      5.38900      7.00535      4.89236        -0.020492     -0.022983     -0.051381
     -3.49912      8.14158      9.64493        -0.006433      0.001703      0.028900
      1.52361      4.91150      9.71262         0.011048     -0.000822      0.069552
      3.25959      4.20309      4.83692        -0.000229      0.008390      0.030239
     10.08240      0.31302     14.47499        -0.002976      0.007752     -0.009211
      8.49833      9.02580     14.51809        -0.003381      0.010506      0.026150
      8.53978      0.94183      4.81951         0.016477     -0.014324      0.273335
      1.66926     11.21261      9.53890        -0.005438     -0.009103     -0.093607
      1.54321      3.26156     14.38590         0.001956     -0.004969     -0.028750
      8.42165      7.08027      4.68221         0.009591     -0.008305      0.047202
 -----------------------------------------------------------------------------------
    total drift:                               -0.286859      0.600663      0.197124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23736936 eV

  energy  without entropy=    -1009.23736936  energy(sigma->0) =    -1009.23736936
 
 d Force = 0.5683001E-03[ 0.223E-03, 0.914E-03]  d Energy = 0.1303702E-03 0.438E-03
 d Force = 0.4291744E+00[ 0.430E+00, 0.428E+00]  d Ewald  = 0.3994687E+00 0.297E-01


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


    POTLOK:  cpu time      2.2390: real time      2.2446


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


 stress matrix after NEB project (eV)
      0.45240     -0.13090     -0.12393
     -0.13275      1.53715     -0.37155
     -0.12253     -0.36921      0.47177
  FORCES: max atom, RMS     0.274206    0.079645
  FORCE total and by dimension    0.831519    0.273335
  Stress total and by dimension    1.769058    1.537153


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45439.02 KBytes
  max/ min on nodes  :       1575.62        982.66

    ORTHCH:  cpu time      0.1640: real time      0.1643
    POTLOK:  cpu time      2.2246: real time      2.2304
    EDDIAG:  cpu time      0.4863: real time      0.4875
     LOOP+:  cpu time     37.9191: real time     38.1385


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.7606: real time      2.7679
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7677: real time      2.7750

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) :-0.3649885E-04  (-0.1402890E-02)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252159 magnetization       0.0746477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67986.14129933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62359930
  PAW double counting   =     84599.78926564   -92034.00407047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27447061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23739754 eV

  energy without entropy =    -1009.23739754  energy(sigma->0) =    -1009.23739754


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




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


    TRIAL :  cpu time      2.3957: real time      2.4018
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3967: real time      2.4032

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.2737214E-04  (-0.2737250E-04)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252159 magnetization       0.0746477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67986.14129933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62359930
  PAW double counting   =     84599.78926564   -92034.00407047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27449798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23742491 eV

  energy without entropy =    -1009.23742491  energy(sigma->0) =    -1009.23742491


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




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


    TRIAL :  cpu time      2.0137: real time      2.0189
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0145: real time      2.0202

 eigenvalue-minimisations  :  1890
 total energy-change (2. order) :-0.2362707E-05  (-0.2361397E-05)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252159 magnetization       0.0746477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67986.14129933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62359930
  PAW double counting   =     84599.78926564   -92034.00407047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27450034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23742727 eV

  energy without entropy =    -1009.23742727  energy(sigma->0) =    -1009.23742727


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




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


    TRIAL :  cpu time      1.6906: real time      1.6951
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6915: real time      1.6964

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.1991284E-06  (-0.1988021E-06)
 number of electron     770.9999977 magnetization       1.0000000
 augmentation part      164.3252159 magnetization       0.0746477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67986.14129933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62359930
  PAW double counting   =     84599.78926564   -92034.00407047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27450054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23742747 eV

  energy without entropy =    -1009.23742747  energy(sigma->0) =    -1009.23742747


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6377: real time      1.6422
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      1.7845: real time      1.7895

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.8300412E-07  (-0.8481380E-07)
 number of electron     770.9999979 magnetization       1.0000000
 augmentation part      164.3233695 magnetization       0.0750023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67986.14129933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62359930
  PAW double counting   =     84599.78926564   -92034.00407047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.27450062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23742756 eV

  energy without entropy =    -1009.23742756  energy(sigma->0) =    -1009.23742756


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7496: real time      1.7541
    TRIAL :  cpu time      1.8586: real time      1.8639
    CORREC:  cpu time      3.3170: real time      3.3258
    CHARGE:  cpu time      0.1719: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.5579: real time      7.5782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1510355E-04  (-0.2276333E-05)
 number of electron     770.9999979 magnetization       1.0000000
 augmentation part      164.3238590 magnetization       0.0750223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67985.30331011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56431172
  PAW double counting   =     84601.92635144   -92036.21045461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98388882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23741245 eV

  energy without entropy =    -1009.23741245  energy(sigma->0) =    -1009.23741245


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4656
    SETDIJ:  cpu time      1.7735: real time      1.7781
    TRIAL :  cpu time      1.9091: real time      1.9142
    CORREC:  cpu time      2.6261: real time      2.6330
    EDDIAG:  cpu time      0.4841: real time      0.4855
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4034: real time      7.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456727E-05  ( 0.1221525E-05)
 number of electron     770.9999979 magnetization       1.0000000
 augmentation part      164.3243653 magnetization       0.0750637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.66675908
  Ewald energy   TEWEN  =     -1478.17402276
  -Hartree energ DENC   =    -67985.39828635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56873905
  PAW double counting   =     84601.92775790   -92036.24594567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.85925776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.23741491 eV

  energy without entropy =    -1009.23741491  energy(sigma->0) =    -1009.23741491


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


  average scaling for gradient   0.8899


 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 -86.8711       2 -53.8373       3 -54.2899       4 -54.1681       5 -53.8115
       6 -51.8152       7 -51.7815       8 -51.9277       9 -52.2883      10-105.9552
      11-105.8185      12-105.3678      13-105.7921      14-105.2834      15-105.8974
      16-104.9471      17-105.6562      18-105.4432      19-105.4964      20-105.6202
      21-105.3546      22-105.2779      23-105.6044      24 -84.8051      25 -85.4613
      26 -85.2083      27 -86.0026      28 -85.3525      29 -85.3049      30 -84.9003
      31 -85.2513      32 -86.0116      33 -85.4037      34 -84.8324      35 -85.2840
      36 -84.9712      37 -85.3602      38-125.2242      39-125.4846      40-126.2191
      41-123.5727      42-125.3997      43-126.8330      44-125.1970      45-125.5095
      46-125.2433      47-125.4446      48-125.4559      49-123.7862      50-123.9417
      51-126.7773      52-124.7421      53-125.4976      54-125.1516      55-126.2478
      56-124.9698      57-125.5297      58-125.3452      59-123.8707      60-125.3747
      61-126.6281      62-123.8077      63-126.1867      64-125.1012      65-123.7467
      66-126.2191      67-123.5855      68-125.3014      69-125.3599      70-126.6747
      71-125.3210      72-125.0241      73-125.4401      74-124.9543      75-125.4773
      76-125.3370      77-125.1126      78-125.9132      79-125.8867      80-124.9935
      81-125.5862      82-125.5909      83-125.4332      84-125.2137      85-125.4161
      86-125.1167      87-125.0163      88-124.9494      89-125.2139      90-125.1670
      91-125.4048      92-125.2407      93-126.5579      94-125.1868      95-123.8189
      96-125.8630      97-125.3776      98-125.2479      99-123.9704     100-126.3151
     101-123.7189     102-126.2853     103-123.8145     104-125.2734     105-125.2311
     106-126.5823     107-125.8730     108-125.3592     109-125.3101
 
 
 
 E-fermi :   1.2229     XC(G=0):  -6.4531     alpha+bet : -5.9327

 Fermi energy:         1.2228570909

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2443      1.00000
      2    -140.1139      1.00000
      3    -139.7838      1.00000
      4    -139.7616      1.00000
      5    -138.2234      1.00000
      6    -137.8621      1.00000
      7    -137.7496      1.00000
      8    -137.7168      1.00000
      9    -114.2764      1.00000
     10    -106.7794      1.00000
     11    -106.7219      1.00000
     12    -106.6419      1.00000
     13    -106.6161      1.00000
     14    -106.4815      1.00000
     15    -106.4441      1.00000
     16    -106.4289      1.00000
     17    -106.3219      1.00000
     18    -106.2666      1.00000
     19    -106.1917      1.00000
     20    -106.1776      1.00000
     21    -106.1065      1.00000
     22    -106.0998      1.00000
     23    -105.7700      1.00000
     24     -94.4909      1.00000
     25     -94.4747      1.00000
     26     -94.4191      1.00000
     27     -94.3669      1.00000
     28     -94.3458      1.00000
     29     -94.2862      1.00000
     30     -94.0280      1.00000
     31     -94.0155      1.00000
     32     -94.0045      1.00000
     33     -93.9906      1.00000
     34     -93.9635      1.00000
     35     -93.9395      1.00000
     36     -92.4726      1.00000
     37     -92.4384      1.00000
     38     -92.4074      1.00000
     39     -92.1084      1.00000
     40     -92.0682      1.00000
     41     -92.0563      1.00000
     42     -92.0038      1.00000
     43     -91.9623      1.00000
     44     -91.9448      1.00000
     45     -91.9442      1.00000
     46     -91.9208      1.00000
     47     -91.9086      1.00000
     48     -70.2390      1.00000
     49     -70.2085      1.00000
     50     -70.0827      1.00000
     51     -66.5187      1.00000
     52     -66.5075      1.00000
     53     -66.4992      1.00000
     54     -66.4638      1.00000
     55     -66.4484      1.00000
     56     -66.4401      1.00000
     57     -66.3830      1.00000
     58     -66.3753      1.00000
     59     -66.3561      1.00000
     60     -66.3543      1.00000
     61     -66.3495      1.00000
     62     -66.3285      1.00000
     63     -66.2348      1.00000
     64     -66.2199      1.00000
     65     -66.2001      1.00000
     66     -66.1801      1.00000
     67     -66.1745      1.00000
     68     -66.1738      1.00000
     69     -66.1702      1.00000
     70     -66.1428      1.00000
     71     -66.1214      1.00000
     72     -66.0805      1.00000
     73     -66.0517      1.00000
     74     -66.0185      1.00000
     75     -66.0177      1.00000
     76     -66.0013      1.00000
     77     -65.9675      1.00000
     78     -65.9476      1.00000
     79     -65.9327      1.00000
     80     -65.9289      1.00000
     81     -65.9115      1.00000
     82     -65.8847      1.00000
     83     -65.8751      1.00000
     84     -65.8669      1.00000
     85     -65.8583      1.00000
     86     -65.8420      1.00000
     87     -65.8359      1.00000
     88     -65.7977      1.00000
     89     -65.7931      1.00000
     90     -65.5361      1.00000
     91     -65.4935      1.00000
     92     -65.4657      1.00000
     93     -25.6058      1.00000
     94     -25.2700      1.00000
     95     -24.9234      1.00000
     96     -24.8951      1.00000
     97     -24.8679      1.00000
     98     -24.8102      1.00000
     99     -24.6558      1.00000
    100     -24.6119      1.00000
    101     -24.5683      1.00000
    102     -24.4979      1.00000
    103     -24.2526      1.00000
    104     -24.1862      1.00000
    105     -24.1213      1.00000
    106     -24.0978      1.00000
    107     -23.8483      1.00000
    108     -23.2875      1.00000
    109     -23.2139      1.00000
    110     -23.1126      1.00000
    111     -23.0871      1.00000
    112     -22.8579      1.00000
    113     -22.8221      1.00000
    114     -22.7848      1.00000
    115     -22.6119      1.00000
    116     -22.5958      1.00000
    117     -22.5380      1.00000
    118     -22.5213      1.00000
    119     -22.5084      1.00000
    120     -22.4522      1.00000
    121     -22.3369      1.00000
    122     -22.3034      1.00000
    123     -22.2616      1.00000
    124     -22.1936      1.00000
    125     -22.1805      1.00000
    126     -22.1652      1.00000
    127     -22.1467      1.00000
    128     -22.0846      1.00000
    129     -22.0713      1.00000
    130     -22.0670      1.00000
    131     -22.0448      1.00000
    132     -21.9973      1.00000
    133     -21.9844      1.00000
    134     -21.9759      1.00000
    135     -21.9430      1.00000
    136     -21.9137      1.00000
    137     -21.8905      1.00000
    138     -21.8797      1.00000
    139     -21.8663      1.00000
    140     -21.8516      1.00000
    141     -21.8200      1.00000
    142     -21.7923      1.00000
    143     -21.7738      1.00000
    144     -21.7520      1.00000
    145     -21.7315      1.00000
    146     -21.7015      1.00000
    147     -21.6819      1.00000
    148     -21.6605      1.00000
    149     -21.6468      1.00000
    150     -21.6325      1.00000
    151     -21.5972      1.00000
    152     -21.5609      1.00000
    153     -21.1979      1.00000
    154     -20.7277      1.00000
    155     -20.6414      1.00000
    156     -20.6042      1.00000
    157     -20.4197      1.00000
    158     -20.1087      1.00000
    159     -20.0195      1.00000
    160     -19.9975      1.00000
    161     -19.9561      1.00000
    162     -19.8928      1.00000
    163     -19.8473      1.00000
    164     -19.7402      1.00000
    165     -14.0197      1.00000
    166     -13.2553      1.00000
    167     -13.2083      1.00000
    168     -13.1197      1.00000
    169     -12.9347      1.00000
    170     -12.5338      1.00000
    171     -12.1407      1.00000
    172     -12.1093      1.00000
    173     -12.0752      1.00000
    174     -12.0320      1.00000
    175     -11.7398      1.00000
    176     -11.7140      1.00000
    177     -11.6751      1.00000
    178     -11.4310      1.00000
    179     -11.2941      1.00000
    180     -10.7552      1.00000
    181     -10.7242      1.00000
    182     -10.6887      1.00000
    183     -10.6467      1.00000
    184     -10.3949      1.00000
    185     -10.2514      1.00000
    186     -10.1932      1.00000
    187     -10.1091      1.00000
    188     -10.1014      1.00000
    189     -10.0426      1.00000
    190      -9.9734      1.00000
    191      -9.8836      1.00000
    192      -9.8381      1.00000
    193      -9.7596      1.00000
    194      -9.7169      1.00000
    195      -9.6235      1.00000
    196      -9.5928      1.00000
    197      -9.4764      1.00000
    198      -9.4384      1.00000
    199      -9.3649      1.00000
    200      -9.3153      1.00000
    201      -9.2658      1.00000
    202      -9.2172      1.00000
    203      -9.0931      1.00000
    204      -9.0658      1.00000
    205      -9.0220      1.00000
    206      -8.9715      1.00000
    207      -8.8954      1.00000
    208      -8.8493      1.00000
    209      -8.8220      1.00000
    210      -8.8045      1.00000
    211      -8.7733      1.00000
    212      -8.7731      1.00000
    213      -8.7365      1.00000
    214      -8.6979      1.00000
    215      -8.6414      1.00000
    216      -8.5988      1.00000
    217      -8.5317      1.00000
    218      -8.5103      1.00000
    219      -8.4548      1.00000
    220      -8.4026      1.00000
    221      -8.3754      1.00000
    222      -8.2736      1.00000
    223      -8.1931      1.00000
    224      -8.1525      1.00000
    225      -7.9268      1.00000
    226      -7.7783      1.00000
    227      -7.5831      1.00000
    228      -7.5321      1.00000
    229      -7.4374      1.00000
    230      -7.4188      1.00000
    231      -7.3685      1.00000
    232      -7.3104      1.00000
    233      -7.1185      1.00000
    234      -7.1129      1.00000
    235      -7.0522      1.00000
    236      -7.0150      1.00000
    237      -6.9693      1.00000
    238      -6.8991      1.00000
    239      -6.8676      1.00000
    240      -6.7901      1.00000
    241      -6.7810      1.00000
    242      -6.7136      1.00000
    243      -6.6527      1.00000
    244      -6.5966      1.00000
    245      -6.5583      1.00000
    246      -6.5317      1.00000
    247      -6.5206      1.00000
    248      -6.5056      1.00000
    249      -6.4564      1.00000
    250      -6.4397      1.00000
    251      -6.4224      1.00000
    252      -6.4092      1.00000
    253      -6.3942      1.00000
    254      -6.3737      1.00000
    255      -6.3526      1.00000
    256      -6.3080      1.00000
    257      -6.2990      1.00000
    258      -6.2587      1.00000
    259      -6.2353      1.00000
    260      -6.2093      1.00000
    261      -6.1650      1.00000
    262      -6.1614      1.00000
    263      -6.1551      1.00000
    264      -6.0780      1.00000
    265      -6.0391      1.00000
    266      -6.0166      1.00000
    267      -5.9237      1.00000
    268      -5.8908      1.00000
    269      -5.8245      1.00000
    270      -5.8005      1.00000
    271      -5.7875      1.00000
    272      -5.7697      1.00000
    273      -5.7319      1.00000
    274      -5.7123      1.00000
    275      -5.6962      1.00000
    276      -5.6552      1.00000
    277      -5.6268      1.00000
    278      -5.6088      1.00000
    279      -5.5270      1.00000
    280      -5.5182      1.00000
    281      -5.4884      1.00000
    282      -5.4380      1.00000
    283      -5.4163      1.00000
    284      -5.4021      1.00000
    285      -5.3565      1.00000
    286      -5.3219      1.00000
    287      -5.3116      1.00000
    288      -5.2956      1.00000
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    300      -5.0528      1.00000
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    520       9.5181      0.00000
 Fermi energy:         1.2228570909

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2443      1.00000
      2    -140.1139      1.00000
      3    -139.7839      1.00000
      4    -139.7614      1.00000
      5    -138.2235      1.00000
      6    -137.8622      1.00000
      7    -137.7496      1.00000
      8    -137.7168      1.00000
      9    -114.1435      1.00000
     10    -106.7794      1.00000
     11    -106.7219      1.00000
     12    -106.6419      1.00000
     13    -106.6161      1.00000
     14    -106.4815      1.00000
     15    -106.4441      1.00000
     16    -106.4290      1.00000
     17    -106.3220      1.00000
     18    -106.2666      1.00000
     19    -106.1917      1.00000
     20    -106.1776      1.00000
     21    -106.1065      1.00000
     22    -106.0996      1.00000
     23    -105.7700      1.00000
     24     -94.4909      1.00000
     25     -94.4746      1.00000
     26     -94.4192      1.00000
     27     -94.3668      1.00000
     28     -94.3458      1.00000
     29     -94.2862      1.00000
     30     -94.0280      1.00000
     31     -94.0155      1.00000
     32     -94.0047      1.00000
     33     -93.9908      1.00000
     34     -93.9635      1.00000
     35     -93.9396      1.00000
     36     -92.4726      1.00000
     37     -92.4388      1.00000
     38     -92.4075      1.00000
     39     -92.1084      1.00000
     40     -92.0682      1.00000
     41     -92.0563      1.00000
     42     -92.0038      1.00000
     43     -91.9624      1.00000
     44     -91.9448      1.00000
     45     -91.9441      1.00000
     46     -91.9211      1.00000
     47     -91.9088      1.00000
     48     -70.0663      1.00000
     49     -70.0484      1.00000
     50     -69.9846      1.00000
     51     -66.5187      1.00000
     52     -66.5075      1.00000
     53     -66.4992      1.00000
     54     -66.4637      1.00000
     55     -66.4484      1.00000
     56     -66.4401      1.00000
     57     -66.3830      1.00000
     58     -66.3753      1.00000
     59     -66.3561      1.00000
     60     -66.3543      1.00000
     61     -66.3495      1.00000
     62     -66.3285      1.00000
     63     -66.2348      1.00000
     64     -66.2199      1.00000
     65     -66.2001      1.00000
     66     -66.1802      1.00000
     67     -66.1745      1.00000
     68     -66.1738      1.00000
     69     -66.1702      1.00000
     70     -66.1428      1.00000
     71     -66.1214      1.00000
     72     -66.0807      1.00000
     73     -66.0517      1.00000
     74     -66.0185      1.00000
     75     -66.0179      1.00000
     76     -66.0013      1.00000
     77     -65.9675      1.00000
     78     -65.9476      1.00000
     79     -65.9326      1.00000
     80     -65.9289      1.00000
     81     -65.9115      1.00000
     82     -65.8847      1.00000
     83     -65.8751      1.00000
     84     -65.8669      1.00000
     85     -65.8580      1.00000
     86     -65.8420      1.00000
     87     -65.8353      1.00000
     88     -65.7977      1.00000
     89     -65.7931      1.00000
     90     -65.5360      1.00000
     91     -65.4935      1.00000
     92     -65.4656      1.00000
     93     -25.6012      1.00000
     94     -25.2655      1.00000
     95     -24.9212      1.00000
     96     -24.8948      1.00000
     97     -24.8645      1.00000
     98     -24.8051      1.00000
     99     -24.6535      1.00000
    100     -24.6115      1.00000
    101     -24.5645      1.00000
    102     -24.4976      1.00000
    103     -24.2526      1.00000
    104     -24.1861      1.00000
    105     -24.1211      1.00000
    106     -24.0977      1.00000
    107     -23.8429      1.00000
    108     -23.2803      1.00000
    109     -23.2088      1.00000
    110     -23.1090      1.00000
    111     -23.0869      1.00000
    112     -22.8501      1.00000
    113     -22.8128      1.00000
    114     -22.7827      1.00000
    115     -22.6115      1.00000
    116     -22.5849      1.00000
    117     -22.5340      1.00000
    118     -22.5204      1.00000
    119     -22.5016      1.00000
    120     -22.4517      1.00000
    121     -22.3253      1.00000
    122     -22.2998      1.00000
    123     -22.2608      1.00000
    124     -22.1933      1.00000
    125     -22.1764      1.00000
    126     -22.1649      1.00000
    127     -22.1387      1.00000
    128     -22.0814      1.00000
    129     -22.0699      1.00000
    130     -22.0631      1.00000
    131     -22.0415      1.00000
    132     -21.9964      1.00000
    133     -21.9837      1.00000
    134     -21.9697      1.00000
    135     -21.9429      1.00000
    136     -21.9128      1.00000
    137     -21.8886      1.00000
    138     -21.8773      1.00000
    139     -21.8641      1.00000
    140     -21.8468      1.00000
    141     -21.8197      1.00000
    142     -21.7920      1.00000
    143     -21.7735      1.00000
    144     -21.7519      1.00000
    145     -21.7309      1.00000
    146     -21.7013      1.00000
    147     -21.6818      1.00000
    148     -21.6604      1.00000
    149     -21.6465      1.00000
    150     -21.6320      1.00000
    151     -21.5971      1.00000
    152     -21.5607      1.00000
    153     -21.1268      1.00000
    154     -20.7277      1.00000
    155     -20.6251      1.00000
    156     -20.6021      1.00000
    157     -20.3828      1.00000
    158     -20.1030      1.00000
    159     -20.0195      1.00000
    160     -19.9974      1.00000
    161     -19.9349      1.00000
    162     -19.8906      1.00000
    163     -19.8335      1.00000
    164     -19.7392      1.00000
    165     -14.0167      1.00000
    166     -13.2541      1.00000
    167     -13.2068      1.00000
    168     -13.1175      1.00000
    169     -12.9309      1.00000
    170     -12.5315      1.00000
    171     -12.1386      1.00000
    172     -12.1072      1.00000
    173     -12.0749      1.00000
    174     -12.0311      1.00000
    175     -11.7378      1.00000
    176     -11.7137      1.00000
    177     -11.6744      1.00000
    178     -11.4302      1.00000
    179     -11.2938      1.00000
    180     -10.7529      1.00000
    181     -10.7224      1.00000
    182     -10.6863      1.00000
    183     -10.6442      1.00000
    184     -10.3922      1.00000
    185     -10.2488      1.00000
    186     -10.1901      1.00000
    187     -10.1078      1.00000
    188     -10.0989      1.00000
    189     -10.0411      1.00000
    190      -9.9716      1.00000
    191      -9.8817      1.00000
    192      -9.8362      1.00000
    193      -9.7571      1.00000
    194      -9.7147      1.00000
    195      -9.6209      1.00000
    196      -9.5914      1.00000
    197      -9.4747      1.00000
    198      -9.4370      1.00000
    199      -9.3619      1.00000
    200      -9.3131      1.00000
    201      -9.2628      1.00000
    202      -9.2154      1.00000
    203      -9.0898      1.00000
    204      -9.0646      1.00000
    205      -9.0209      1.00000
    206      -8.9696      1.00000
    207      -8.8945      1.00000
    208      -8.8477      1.00000
    209      -8.8215      1.00000
    210      -8.8037      1.00000
    211      -8.7727      1.00000
    212      -8.7712      1.00000
    213      -8.7350      1.00000
    214      -8.6964      1.00000
    215      -8.6400      1.00000
    216      -8.5976      1.00000
    217      -8.5310      1.00000
    218      -8.5079      1.00000
    219      -8.4539      1.00000
    220      -8.4020      1.00000
    221      -8.3750      1.00000
    222      -8.2716      1.00000
    223      -8.1930      1.00000
    224      -8.1511      1.00000
    225      -7.9138      1.00000
    226      -7.7572      1.00000
    227      -7.5826      1.00000
    228      -7.5204      1.00000
    229      -7.4342      1.00000
    230      -7.4114      1.00000
    231      -7.3604      1.00000
    232      -7.3007      1.00000
    233      -7.1140      1.00000
    234      -7.1100      1.00000
    235      -7.0390      1.00000
    236      -7.0108      1.00000
    237      -6.9653      1.00000
    238      -6.8878      1.00000
    239      -6.8543      1.00000
    240      -6.7803      1.00000
    241      -6.7746      1.00000
    242      -6.7097      1.00000
    243      -6.6503      1.00000
    244      -6.5943      1.00000
    245      -6.5474      1.00000
    246      -6.5301      1.00000
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    248      -6.5002      1.00000
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    250      -6.4375      1.00000
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    252      -6.4044      1.00000
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    255      -6.3496      1.00000
    256      -6.3069      1.00000
    257      -6.2926      1.00000
    258      -6.2545      1.00000
    259      -6.2285      1.00000
    260      -6.2054      1.00000
    261      -6.1620      1.00000
    262      -6.1590      1.00000
    263      -6.1485      1.00000
    264      -6.0673      1.00000
    265      -6.0377      1.00000
    266      -6.0145      1.00000
    267      -5.9160      1.00000
    268      -5.8739      1.00000
    269      -5.8193      1.00000
    270      -5.7968      1.00000
    271      -5.7804      1.00000
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    274      -5.7046      1.00000
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    280      -5.5089      1.00000
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    297      -5.0901      1.00000
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    300      -5.0505      1.00000
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    357      -3.5955      1.00000
    358      -3.5652      1.00000
    359      -3.5072      1.00000
    360      -3.4445      1.00000
    361      -3.4305      1.00000
    362      -3.3939      1.00000
    363      -3.3413      1.00000
    364      -3.3080      1.00000
    365      -3.2942      1.00000
    366      -3.2676      1.00000
    367      -3.2504      1.00000
    368      -3.2310      1.00000
    369      -3.1666      1.00000
    370      -2.9925      1.00000
    371      -2.8700      1.00000
    372      -2.8470      1.00000
    373      -2.7758      1.00000
    374      -2.7628      1.00000
    375      -2.7375      1.00000
    376      -2.6964      1.00000
    377      -2.6624      1.00000
    378      -2.6000      1.00000
    379      -2.4234      1.00000
    380      -2.3279      1.00000
    381      -0.6628      1.00000
    382      -0.6565      1.00000
    383      -0.6065      1.00000
    384      -0.4635      1.00000
    385      -0.2521      1.00000
    386       2.0151      0.00000
    387       3.5019      0.00000
    388       4.0607      0.00000
    389       4.2044      0.00000
    390       4.5633      0.00000
    391       4.6266      0.00000
    392       4.7312      0.00000
    393       4.7780      0.00000
    394       4.9475      0.00000
    395       5.1295      0.00000
    396       5.1952      0.00000
    397       5.3398      0.00000
    398       5.4498      0.00000
    399       5.5022      0.00000
    400       5.5463      0.00000
    401       5.5717      0.00000
    402       5.6048      0.00000
    403       5.6619      0.00000
    404       5.6727      0.00000
    405       5.7527      0.00000
    406       5.7657      0.00000
    407       5.8880      0.00000
    408       5.9807      0.00000
    409       6.0447      0.00000
    410       6.1180      0.00000
    411       6.2393      0.00000
    412       6.2945      0.00000
    413       6.3542      0.00000
    414       6.3762      0.00000
    415       6.4127      0.00000
    416       6.4641      0.00000
    417       6.5560      0.00000
    418       6.5660      0.00000
    419       6.6277      0.00000
    420       6.6360      0.00000
    421       6.6649      0.00000
    422       6.6745      0.00000
    423       6.7357      0.00000
    424       6.7605      0.00000
    425       6.8155      0.00000
    426       6.8429      0.00000
    427       6.8739      0.00000
    428       6.9109      0.00000
    429       6.9250      0.00000
    430       6.9370      0.00000
    431       6.9465      0.00000
    432       6.9946      0.00000
    433       7.0162      0.00000
    434       7.0323      0.00000
    435       7.0563      0.00000
    436       7.0939      0.00000
    437       7.1275      0.00000
    438       7.1309      0.00000
    439       7.1713      0.00000
    440       7.1982      0.00000
    441       7.2052      0.00000
    442       7.2361      0.00000
    443       7.2743      0.00000
    444       7.2997      0.00000
    445       7.3507      0.00000
    446       7.3736      0.00000
    447       7.4051      0.00000
    448       7.4218      0.00000
    449       7.5117      0.00000
    450       7.5315      0.00000
    451       7.5474      0.00000
    452       7.5724      0.00000
    453       7.5845      0.00000
    454       7.6016      0.00000
    455       7.6533      0.00000
    456       7.6749      0.00000
    457       7.6901      0.00000
    458       7.7226      0.00000
    459       7.7304      0.00000
    460       7.7476      0.00000
    461       7.7565      0.00000
    462       7.7897      0.00000
    463       7.8091      0.00000
    464       7.8247      0.00000
    465       7.8387      0.00000
    466       7.8735      0.00000
    467       7.8987      0.00000
    468       7.9308      0.00000
    469       7.9621      0.00000
    470       7.9749      0.00000
    471       8.0025      0.00000
    472       8.0188      0.00000
    473       8.0614      0.00000
    474       8.1015      0.00000
    475       8.1286      0.00000
    476       8.1619      0.00000
    477       8.1899      0.00000
    478       8.2109      0.00000
    479       8.2332      0.00000
    480       8.2422      0.00000
    481       8.2766      0.00000
    482       8.2835      0.00000
    483       8.3499      0.00000
    484       8.3779      0.00000
    485       8.4301      0.00000
    486       8.4453      0.00000
    487       8.4672      0.00000
    488       8.4942      0.00000
    489       8.5567      0.00000
    490       8.6031      0.00000
    491       8.6371      0.00000
    492       8.6421      0.00000
    493       8.6762      0.00000
    494       8.6946      0.00000
    495       8.7496      0.00000
    496       8.7599      0.00000
    497       8.7676      0.00000
    498       8.7974      0.00000
    499       8.8615      0.00000
    500       8.8683      0.00000
    501       8.9371      0.00000
    502       8.9427      0.00000
    503       8.9771      0.00000
    504       8.9906      0.00000
    505       9.0137      0.00000
    506       9.0623      0.00000
    507       9.1089      0.00000
    508       9.1150      0.00000
    509       9.1600      0.00000
    510       9.1779      0.00000
    511       9.2126      0.00000
    512       9.2508      0.00000
    513       9.2644      0.00000
    514       9.2935      0.00000
    515       9.3307      0.00000
    516       9.3382      0.00000
    517       9.4131      0.00000
    518       9.4304      0.00000
    519       9.4577      0.00000
    520       9.5223      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.916  16.120 -16.341  -0.003   0.016   0.002  -0.004   0.013
 16.120   3.725  -6.565   0.005   0.005   0.006   0.006   0.006
-16.341  -6.565  15.465  -0.006  -0.005  -0.006   0.001  -0.001
 -0.003   0.005  -0.006 -73.510   0.018   0.040 -64.086   0.016
  0.016   0.005  -0.005   0.018 -73.407  -0.012   0.016 -63.999
  0.002   0.006  -0.006   0.040  -0.012 -73.440   0.035  -0.009
 -0.004   0.006   0.001 -64.086   0.016   0.035 -55.924   0.014
  0.013   0.006  -0.001   0.016 -63.999  -0.009   0.014 -55.851
  0.001   0.006  -0.003   0.035  -0.009 -64.026   0.031  -0.007
 -0.025  -0.011   0.040   8.411   0.002   0.013   4.869  -0.003
 -0.021  -0.016   0.043   0.002   8.470  -0.014  -0.003   4.918
 -0.022  -0.013   0.029   0.013  -0.014   8.449   0.006  -0.020
  0.046  -0.004   0.026  -0.003  -0.002  -0.008  -0.001   0.000
  0.022   0.001   0.022   0.004  -0.012  -0.002   0.005  -0.008
  0.042  -0.009   0.018   0.003   0.008   0.000   0.003   0.008
 -0.009   0.008   0.026  -0.002  -0.006   0.005   0.000  -0.002
  0.039  -0.007   0.021   0.009   0.000  -0.004   0.009   0.001
 -0.023   0.008  -0.050   0.009   0.010   0.019   0.009   0.007
 -0.001   0.006  -0.047   0.004   0.018   0.010   0.005   0.017
 -0.039   0.008  -0.004  -0.003  -0.001   0.001  -0.004   0.002
  0.036   0.004  -0.070   0.010   0.018   0.013   0.007   0.015
 -0.030   0.008  -0.023  -0.003   0.004   0.007  -0.006   0.003
  0.007  -0.021   0.014  -0.018  -0.015  -0.031  -0.018  -0.015
 -0.012  -0.021   0.012  -0.016  -0.026  -0.015  -0.017  -0.025
  0.034  -0.004   0.006   0.005  -0.013   0.001   0.005  -0.014
 -0.049  -0.030   0.010  -0.015  -0.030  -0.031  -0.015  -0.030
  0.023  -0.009   0.007   0.003  -0.008  -0.014   0.003  -0.008
  0.006   0.001  -0.016   0.002  -0.003   0.005   0.001  -0.003
  0.008   0.001  -0.024   0.003   0.001   0.000   0.001   0.000
  0.002  -0.000  -0.008   0.001   0.003  -0.005   0.001   0.002
 -0.003  -0.000   0.010  -0.004   0.004  -0.003  -0.003   0.003
  0.004   0.000  -0.013  -0.005   0.003  -0.002  -0.004   0.000
  0.004   0.000  -0.011  -0.008   0.001   0.003  -0.006   0.000
 -0.001  -0.000   0.003  -0.009  -0.000   0.003  -0.006  -0.000
 -0.006  -0.008  -0.001  -0.008   0.019  -0.012  -0.008   0.016
 -0.005  -0.010  -0.003   0.005   0.010   0.015   0.001   0.006
 -0.000  -0.003  -0.001  -0.014  -0.002   0.024  -0.012  -0.005
  0.003   0.005   0.003   0.009  -0.032  -0.001   0.010  -0.027
 -0.003  -0.005  -0.001   0.024   0.009   0.006   0.021   0.004
 -0.005  -0.005   0.000   0.031  -0.002   0.002   0.029  -0.003
  0.001   0.001   0.001   0.034  -0.001  -0.021   0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.883  16.081 -16.339   0.006   0.035   0.019   0.006   0.032
 16.081   3.747  -6.501   0.000  -0.006  -0.004  -0.000  -0.005
-16.339  -6.501  15.851   0.022   0.036   0.033   0.013   0.023
  0.006   0.000   0.022 -73.374   0.003   0.015 -63.979   0.009
  0.035  -0.006   0.036   0.003 -73.329  -0.007   0.009 -63.934
  0.019  -0.004   0.033   0.015  -0.007 -73.355   0.019   0.003
  0.006  -0.000   0.013 -63.979   0.009   0.019 -55.837   0.012
  0.032  -0.005   0.023   0.009 -63.934   0.003   0.012 -55.793
  0.018  -0.005   0.018   0.019   0.003 -63.956   0.021   0.009
  0.007  -0.001  -0.026   8.502  -0.060  -0.055   4.960  -0.066
  0.030   0.000  -0.030  -0.060   8.452  -0.089  -0.066   4.902
  0.026   0.003  -0.046  -0.055  -0.089   8.448  -0.062  -0.098
  0.020   0.030  -0.038   0.004   0.011   0.003   0.001   0.010
  0.008   0.031  -0.039   0.012  -0.001   0.011   0.009  -0.003
  0.022   0.008  -0.016   0.008   0.013   0.004   0.007   0.009
  0.000   0.046  -0.053   0.011   0.011   0.022   0.010   0.008
  0.012   0.015  -0.021   0.017   0.005   0.000   0.017   0.005
  0.031  -0.015  -0.067  -0.007  -0.008  -0.001  -0.007  -0.005
  0.042  -0.016  -0.070  -0.013  -0.002  -0.008  -0.012  -0.001
 -0.006  -0.003  -0.011  -0.006  -0.015  -0.001  -0.004  -0.014
  0.071  -0.024  -0.109  -0.008  -0.013  -0.018  -0.005  -0.011
  0.014  -0.007  -0.030  -0.010  -0.003  -0.005  -0.007  -0.002
 -0.080  -0.041   0.021   0.030   0.008   0.017   0.029   0.008
 -0.089  -0.041   0.021   0.033   0.022   0.008   0.031   0.022
 -0.014  -0.011   0.008  -0.003   0.036  -0.012  -0.003   0.034
 -0.135  -0.060   0.032   0.008   0.039   0.037   0.008   0.038
 -0.039  -0.019   0.008  -0.011   0.002   0.029  -0.012   0.001
  0.003   0.002   0.000   0.015   0.011   0.027   0.012   0.007
  0.002   0.003   0.007   0.027   0.033   0.031   0.019   0.024
 -0.000   0.001   0.006   0.013   0.026   0.005   0.011   0.019
 -0.002  -0.001   0.000  -0.013   0.002  -0.019  -0.009   0.003
  0.001   0.001   0.006   0.005   0.033   0.015   0.003   0.023
  0.002   0.001   0.001  -0.005   0.015   0.023  -0.004   0.011
 -0.001  -0.000   0.001  -0.015  -0.002   0.007  -0.011  -0.001
 -0.007   0.000  -0.003  -0.032  -0.032  -0.053  -0.033  -0.030
 -0.007   0.005  -0.005  -0.042  -0.076  -0.068  -0.049  -0.078
 -0.001   0.004  -0.001  -0.032  -0.045  -0.022  -0.032  -0.051
  0.003  -0.001   0.003   0.018   0.001   0.026   0.022  -0.001
 -0.003   0.004  -0.002  -0.022  -0.050  -0.043  -0.019  -0.059
 -0.004   0.000  -0.002  -0.011  -0.034  -0.031  -0.004  -0.035
  0.001   0.000   0.001   0.016   0.004  -0.008   0.022   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.232  -0.001   0.115   0.086   0.038  -0.124  -0.092  -0.040   0.004   0.004   0.003  -0.157  -0.156  -0.040  -0.224
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.292   0.273   0.297  -0.327  -0.292  -0.317   0.011   0.008   0.008   0.019   0.029  -0.015   0.045
  0.001   0.086  -0.002   0.273   2.441   0.376  -0.292  -0.485  -0.401   0.008   0.015   0.010   0.030   0.034   0.019   0.040
  0.001   0.038  -0.002   0.297   0.376   2.511  -0.317  -0.401  -0.560   0.008   0.010   0.016   0.077   0.044   0.005   0.086
 -0.000  -0.124   0.001  -0.327  -0.292  -0.317   0.368   0.311   0.339  -0.010  -0.008  -0.009  -0.020  -0.031   0.016  -0.050
 -0.001  -0.092   0.002  -0.292  -0.485  -0.401   0.311   0.536   0.427  -0.008  -0.014  -0.011  -0.033  -0.037  -0.020  -0.044
 -0.001  -0.040   0.002  -0.317  -0.401  -0.560   0.339   0.427   0.618  -0.009  -0.011  -0.016  -0.084  -0.048  -0.006  -0.094
 -0.000   0.004  -0.000   0.011   0.008   0.008  -0.010  -0.008  -0.009   0.000   0.000   0.000   0.000   0.000  -0.000   0.002
 -0.000   0.004  -0.000   0.008   0.015   0.010  -0.008  -0.014  -0.011   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000   0.003  -0.000   0.008   0.010   0.016  -0.009  -0.011  -0.016   0.000   0.000   0.000   0.002   0.002   0.001   0.002
 -0.001  -0.157   0.000   0.019   0.030   0.077  -0.020  -0.033  -0.084   0.000   0.001   0.002   1.962  -0.033  -0.016  -0.039
 -0.001  -0.156   0.000   0.029   0.034   0.044  -0.031  -0.037  -0.048   0.000   0.001   0.002  -0.033   1.972  -0.011  -0.039
 -0.000  -0.040  -0.000  -0.015   0.019   0.005   0.016  -0.020  -0.006  -0.000  -0.000   0.001  -0.016  -0.011   1.998  -0.015
 -0.001  -0.224   0.000   0.045   0.040   0.086  -0.050  -0.044  -0.094   0.002   0.001   0.002  -0.039  -0.039  -0.015   1.949
 -0.000  -0.072   0.000   0.026   0.023   0.002  -0.028  -0.026  -0.002   0.002   0.001  -0.000  -0.017  -0.015  -0.010  -0.019
 -0.000   0.011   0.000  -0.022  -0.021  -0.027   0.024   0.023   0.030  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.001
 -0.001   0.011   0.000  -0.020  -0.024  -0.023   0.022   0.026   0.024  -0.001  -0.001  -0.001   0.002  -0.009   0.000   0.002
  0.000  -0.007   0.000  -0.002  -0.011  -0.001   0.002   0.012   0.001  -0.000  -0.000  -0.000   0.004   0.000  -0.014   0.000
 -0.001   0.022   0.000  -0.023  -0.039  -0.039   0.025   0.042   0.043  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.010
 -0.000   0.002   0.000  -0.007  -0.011  -0.018   0.007   0.012   0.020  -0.000  -0.000  -0.000   0.002   0.002   0.002  -0.001
 -0.000   0.001   0.000  -0.003  -0.003  -0.004   0.003   0.003   0.004  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.003  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.002   0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.006   0.003   0.006   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.003   0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.009  -0.009  -0.014   0.008   0.008   0.011  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.000
 -0.001   0.004   0.000  -0.019  -0.021  -0.022   0.015   0.018   0.019  -0.000  -0.000  -0.000   0.003   0.004   0.001   0.001
 -0.000   0.003   0.000  -0.004  -0.012  -0.004   0.004   0.008   0.005  -0.000  -0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.001  -0.002  -0.000   0.010   0.009   0.015  -0.008  -0.009  -0.012   0.000   0.000   0.000   0.002  -0.002   0.002  -0.004
 -0.001   0.003   0.000  -0.005  -0.019  -0.008   0.005   0.013   0.008  -0.000  -0.000  -0.000   0.002  -0.000   0.002   0.002
 -0.001   0.002   0.000  -0.002  -0.009  -0.014   0.004   0.008   0.010  -0.000  -0.000  -0.000   0.001  -0.002   0.000   0.004
  0.000   0.000  -0.000   0.006   0.002  -0.001  -0.004  -0.001   0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   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  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.003  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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   0.001
  0.000   0.649  -0.001   0.283   0.320   0.330  -0.309  -0.350  -0.360   0.009   0.010   0.010   0.135   0.132   0.065   0.180
 -0.000  -0.001   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.001
  0.000   0.283  -0.001   0.121   0.117   0.122  -0.129  -0.131  -0.137   0.004   0.003   0.004   0.079   0.078  -0.006   0.046
  0.001   0.320  -0.001   0.117   0.148   0.139  -0.131  -0.164  -0.156   0.003   0.004   0.004   0.043   0.075   0.068   0.101
  0.001   0.330  -0.001   0.122   0.139   0.159  -0.137  -0.156  -0.175   0.004   0.004   0.005   0.080   0.042  -0.002   0.102
 -0.000  -0.309   0.001  -0.129  -0.131  -0.137   0.136   0.147   0.153  -0.004  -0.004  -0.004  -0.086  -0.085   0.007  -0.050
 -0.001  -0.350   0.001  -0.131  -0.164  -0.156   0.147   0.182   0.175  -0.004  -0.005  -0.005  -0.047  -0.082  -0.074  -0.110
 -0.001  -0.360   0.001  -0.137  -0.156  -0.175   0.153   0.175   0.193  -0.005  -0.005  -0.006  -0.087  -0.046   0.003  -0.111
  0.000   0.009  -0.000   0.004   0.003   0.004  -0.004  -0.004  -0.005   0.000   0.000   0.000   0.003   0.003  -0.000   0.002
  0.000   0.010  -0.000   0.003   0.004   0.004  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.002   0.003   0.003   0.004
  0.000   0.010  -0.000   0.004   0.004   0.005  -0.004  -0.005  -0.006   0.000   0.000   0.000   0.003   0.001  -0.000   0.004
  0.000   0.135  -0.001   0.079   0.043   0.080  -0.086  -0.047  -0.087   0.003   0.002   0.003   0.020   0.024   0.013   0.034
  0.000   0.132  -0.001   0.078   0.075   0.042  -0.085  -0.082  -0.046   0.003   0.003   0.001   0.024   0.020   0.012   0.033
  0.000   0.065  -0.001  -0.006   0.068  -0.002   0.007  -0.074   0.003  -0.000   0.003  -0.000   0.013   0.012  -0.000   0.015
  0.001   0.180  -0.001   0.046   0.101   0.102  -0.050  -0.110  -0.111   0.002   0.004   0.004   0.034   0.033   0.015   0.041
  0.000   0.080  -0.001  -0.017   0.027   0.069   0.019  -0.030  -0.076  -0.001   0.001   0.003   0.015   0.016   0.006   0.018
  0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000   0.002  -0.001  -0.005  -0.004
  0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.001   0.003  -0.001  -0.003
  0.000  -0.007   0.000  -0.003  -0.004  -0.003   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.005  -0.001   0.008  -0.001
  0.000  -0.014   0.000  -0.005  -0.006  -0.006   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.008   0.000  -0.003  -0.004  -0.004   0.003   0.004   0.004  -0.000  -0.000  -0.000  -0.002  -0.005  -0.002  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -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  -0.001
 -0.001  -0.003   0.000   0.000  -0.002   0.001   0.002   0.002   0.002  -0.000  -0.000  -0.000  -0.006  -0.001   0.000  -0.002
 -0.001  -0.006   0.000   0.000  -0.001  -0.001   0.003   0.003   0.004  -0.000  -0.000  -0.000  -0.006  -0.006  -0.001  -0.006
 -0.001  -0.001   0.000   0.001   0.002  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.001  -0.005  -0.004  -0.001
  0.000   0.004  -0.000   0.000   0.004  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.002   0.003  -0.005   0.004
 -0.001  -0.003   0.000  -0.002   0.002  -0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.006
 -0.000  -0.003   0.000  -0.004   0.000   0.001   0.001   0.002   0.002  -0.000  -0.000  -0.000  -0.001   0.002  -0.000  -0.005
  0.000   0.001  -0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.004   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -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  -0.001
 -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  -0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.000  -0.001   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  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2583: real time      0.2589
    STRESS:  cpu time      2.6797: real time      2.6865
    FORCOR:  cpu time      0.4225: real time      0.4237
    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   965.66676   965.66676   965.66676
  Ewald     158.47471  1953.10227 -3590.09039  1612.60642  -750.40476  1652.34728
  Hartree 23272.99112 24878.16290 19834.35501  1456.09208  -726.45895  1519.18127
  E(xc)   -4581.04440 -4581.17320 -4580.24137     0.37661    -0.13785     0.25566
  Local  -38790.51450-42194.20734-31605.88516 -3067.79318  1483.66693 -3165.26670
  n-local   427.03481   432.22653   418.04136    -3.70549     8.37135     0.82999
  augment  3760.48790  3760.77231  3762.72138     0.44870    -1.35790    -0.98905
  Kinetic 14786.85164 14786.36253 14795.41421     1.89275   -14.00237    -6.42847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05196     0.91276    -0.01820    -0.08212    -0.32356    -0.07004
  in kB      -0.03512     0.61694    -0.01230    -0.05550    -0.21870    -0.04734
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.42
      direct lattice vectors                 reciprocal lattice vectors
    13.723658835  0.056880132  0.015660195     0.072693376  0.041946993 -0.000322214
    -6.817323033 11.814655740  0.046707159    -0.000349486  0.084440685 -0.000432084
     0.021531260  0.074721092 14.585062607    -0.000076933 -0.000315452  0.068565028

  length of vectors
    13.723785645 13.640533903 14.585269901     0.083928428  0.084442513  0.068565797


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.383E+03 0.115E+03 0.138E+03   -.387E+03 -.120E+03 -.142E+03   0.340E+01 0.475E+01 0.402E+01
   -.202E+03 0.160E+03 -.205E+03   0.205E+03 -.154E+03 0.207E+03   -.342E+01 -.612E+01 -.184E+01
   -.335E+03 0.380E+03 -.231E+03   0.339E+03 -.374E+03 0.233E+03   -.435E+01 -.615E+01 -.186E+01
   0.260E+03 -.128E+03 0.972E+02   -.266E+03 0.121E+03 -.995E+02   0.526E+01 0.725E+01 0.237E+01
   0.302E+03 -.286E+03 0.300E+03   -.307E+03 0.280E+03 -.302E+03   0.445E+01 0.633E+01 0.210E+01
   0.240E+03 -.178E+03 0.183E+03   -.241E+03 0.171E+03 -.180E+03   0.121E+01 0.780E+01 -.294E+01
   0.426E+03 -.109E+03 0.305E+03   -.430E+03 0.103E+03 -.304E+03   0.336E+01 0.605E+01 -.956E+00
   -.286E+03 0.918E+02 -.260E+03   0.289E+03 -.863E+02 0.258E+03   -.275E+01 -.550E+01 0.245E+01
   -.572E+03 0.152E+03 -.401E+03   0.578E+03 -.147E+03 0.398E+03   -.602E+01 -.499E+01 0.294E+01
   -.179E+03 -.135E+03 0.114E+03   0.178E+03 0.133E+03 -.113E+03   0.687E+00 0.154E+01 -.737E+00
   0.263E+03 -.484E+02 0.149E+03   -.263E+03 0.477E+02 -.148E+03   -.367E+00 0.710E+00 -.730E+00
   -.501E+02 0.187E+03 0.149E+03   0.464E+02 -.190E+03 -.152E+03   0.378E+01 0.307E+01 0.355E+01
   -.285E+03 0.523E+01 -.107E+03   0.285E+03 -.453E+01 0.105E+03   0.102E+00 -.673E+00 0.132E+01
   0.858E+02 -.165E+03 -.901E+02   -.821E+02 0.170E+03 0.942E+02   -.374E+01 -.509E+01 -.405E+01
   0.165E+03 0.163E+03 -.662E+02   -.165E+03 -.161E+03 0.657E+02   -.399E+00 -.136E+01 0.491E+00
   -.116E+03 0.288E+03 0.148E+03   0.111E+03 -.283E+03 -.149E+03   0.553E+01 -.462E+01 0.153E+01
   -.181E+03 -.190E+03 0.208E+03   0.185E+03 0.187E+03 -.200E+03   -.395E+01 0.320E+01 -.821E+01
   -.424E+03 -.148E+03 0.411E+03   0.428E+03 0.146E+03 -.405E+03   -.358E+01 0.155E+01 -.611E+01
   0.783E+02 0.431E+03 0.295E+03   -.813E+02 -.423E+03 -.299E+03   0.302E+01 -.767E+01 0.322E+01
   -.169E+02 -.317E+03 -.251E+03   0.185E+02 0.309E+03 0.252E+03   -.161E+01 0.823E+01 -.115E+01
   0.220E+03 0.147E+03 -.287E+03   -.223E+03 -.146E+03 0.280E+03   0.285E+01 -.799E+00 0.748E+01
   -.521E+02 -.524E+03 -.304E+03   0.568E+02 0.525E+03 0.306E+03   -.473E+01 -.124E+01 -.191E+01
   0.390E+03 0.177E+03 -.295E+03   -.393E+03 -.174E+03 0.286E+03   0.326E+01 -.292E+01 0.832E+01
   -.361E+02 -.994E+02 -.565E+02   0.364E+02 0.998E+02 0.569E+02   -.338E+00 -.487E+00 -.393E+00
   -.155E+02 -.123E+03 -.127E+03   0.158E+02 0.121E+03 0.132E+03   -.264E+00 0.150E+01 -.481E+01
   0.135E+03 0.366E+02 -.109E+03   -.139E+03 -.371E+02 0.107E+03   0.344E+01 0.386E+00 0.247E+01
   0.185E+03 0.854E+02 -.953E+02   -.188E+03 -.835E+02 0.917E+02   0.247E+01 -.214E+01 0.364E+01
   0.114E+03 -.190E+02 -.397E+02   -.113E+03 0.208E+02 0.371E+02   -.173E+01 -.193E+01 0.271E+01
   0.400E+02 -.211E+03 -.131E+03   -.394E+02 0.210E+03 0.136E+03   -.437E+00 0.594E+00 -.439E+01
   -.840E+02 0.762E+02 -.569E+02   0.839E+02 -.758E+02 0.571E+02   0.126E+00 -.429E+00 -.167E+00
   0.258E+02 0.135E+03 0.871E+02   -.264E+02 -.135E+03 -.913E+02   0.616E+00 -.658E+00 0.440E+01
   -.138E+03 -.263E+01 0.494E+02   0.140E+03 0.105E+01 -.457E+02   -.266E+01 0.164E+01 -.378E+01
   -.468E+01 0.195E+03 0.162E+03   0.427E+01 -.194E+03 -.166E+03   0.429E+00 -.961E+00 0.480E+01
   0.176E+02 0.972E+02 0.835E+02   -.177E+02 -.977E+02 -.837E+02   0.117E+00 0.524E+00 0.140E+00
   -.178E+03 -.104E+03 0.166E+03   0.182E+03 0.105E+03 -.164E+03   -.343E+01 -.102E+01 -.212E+01
   0.907E+02 -.641E+02 0.813E+02   -.902E+02 0.638E+02 -.810E+02   -.559E+00 0.351E+00 -.248E+00
   -.105E+03 0.449E+01 0.610E+02   0.104E+03 -.656E+01 -.581E+02   0.179E+01 0.215E+01 -.295E+01
   -.178E+03 0.247E+02 -.204E+03   0.180E+03 -.485E+02 0.220E+03   -.142E+01 0.238E+02 -.164E+02
   -.137E+03 0.736E+01 -.297E+03   0.138E+03 -.360E+02 0.312E+03   -.964E+00 0.286E+02 -.157E+02
   0.173E+03 -.137E+03 -.333E+03   -.165E+03 0.150E+03 0.358E+03   -.791E+01 -.123E+02 -.256E+02
   -.289E+03 -.405E+02 0.207E+03   0.313E+03 0.434E+02 -.213E+03   -.232E+02 -.291E+01 0.583E+01
   0.163E+03 -.133E+02 0.238E+03   -.167E+03 0.408E+02 -.251E+03   0.382E+01 -.276E+02 0.134E+02
   0.176E+03 -.706E+01 -.350E+03   -.165E+03 0.166E+02 0.373E+03   -.103E+02 -.961E+01 -.236E+02
   -.802E+02 -.131E+03 0.133E+03   0.108E+03 0.121E+03 -.134E+03   -.274E+02 0.991E+01 0.908E+00
   0.505E+02 -.220E+03 -.251E+03   -.300E+02 0.235E+03 0.273E+03   -.206E+02 -.150E+02 -.225E+02
   0.160E+03 -.206E+02 0.230E+03   -.163E+03 0.450E+02 -.246E+03   0.238E+01 -.245E+02 0.162E+02
   0.521E+02 0.691E+02 0.397E+03   -.498E+02 -.428E+02 -.415E+03   -.229E+01 -.264E+02 0.177E+02
   -.252E+02 -.598E+02 -.344E+03   0.278E+02 0.331E+02 0.360E+03   -.267E+01 0.268E+02 -.161E+02
   -.978E+02 0.729E+02 0.324E+03   0.114E+03 -.723E+02 -.332E+03   -.166E+02 -.608E+00 0.792E+01
   0.210E+03 -.128E+02 -.172E+03   -.230E+03 0.103E+02 0.173E+03   0.196E+02 0.260E+01 -.598E+00
   -.155E+03 0.169E+03 0.242E+03   0.145E+03 -.183E+03 -.263E+03   0.103E+02 0.143E+02 0.212E+02
   0.130E+02 -.133E+03 -.408E+03   -.289E+02 0.134E+03 0.415E+03   0.160E+02 -.129E+01 -.714E+01
   -.498E+02 0.197E+03 0.267E+03   0.289E+02 -.212E+03 -.289E+03   0.210E+02 0.154E+02 0.218E+02
   0.719E+02 0.131E+03 -.122E+03   -.957E+02 -.119E+03 0.126E+03   0.239E+02 -.122E+02 -.409E+01
   -.162E+03 0.490E+02 0.420E+03   0.154E+03 -.598E+02 -.446E+03   0.819E+01 0.109E+02 0.257E+02
   -.233E+03 -.304E+03 0.126E+03   0.227E+03 0.336E+03 -.120E+03   0.620E+01 -.322E+02 -.639E+01
   -.168E+03 -.308E+03 0.371E+02   0.161E+03 0.341E+03 -.313E+02   0.773E+01 -.330E+02 -.575E+01
   0.391E+03 -.638E+02 -.237E+02   -.419E+03 0.501E+02 0.378E+02   0.275E+02 0.139E+02 -.142E+02
   -.205E+03 0.220E+03 -.227E+03   0.212E+03 -.224E+03 0.242E+03   -.764E+01 0.460E+01 -.152E+02
   -.986E+02 -.363E+03 0.104E+03   0.852E+02 0.395E+03 -.104E+03   0.134E+02 -.320E+02 0.155E+00
   0.426E+03 -.167E+03 -.906E+01   -.455E+03 0.166E+03 0.223E+02   0.292E+02 0.115E+01 -.133E+02
   -.186E+03 0.224E+03 -.157E+03   0.195E+03 -.234E+03 0.169E+03   -.880E+01 0.947E+01 -.113E+02
   0.420E+03 -.231E+03 0.649E+02   -.452E+03 0.228E+03 -.534E+02   0.314E+02 0.224E+01 -.116E+02
   -.682E+02 0.342E+03 0.502E+02   0.920E+02 -.352E+03 -.348E+02   -.239E+02 0.978E+01 -.155E+02
   0.159E+03 -.290E+03 0.104E+03   -.168E+03 0.297E+03 -.114E+03   0.933E+01 -.777E+01 0.104E+02
   -.387E+03 0.196E+03 -.521E+02   0.418E+03 -.193E+03 0.419E+02   -.306E+02 -.285E+01 0.102E+02
   0.276E+03 -.295E+03 0.159E+03   -.289E+03 0.309E+03 -.168E+03   0.129E+02 -.146E+02 0.956E+01
   0.558E+02 -.271E+03 -.337E+02   -.763E+02 0.276E+03 0.185E+02   0.205E+02 -.452E+01 0.153E+02
   -.429E+03 0.393E+02 0.743E+02   0.458E+03 -.267E+02 -.904E+02   -.285E+02 -.127E+02 0.161E+02
   -.415E+03 0.247E+03 -.283E+02   0.444E+03 -.246E+03 0.127E+02   -.286E+02 -.470E+00 0.156E+02
   0.173E+03 0.322E+03 -.130E+03   -.161E+03 -.353E+03 0.129E+03   -.129E+02 0.312E+02 0.148E+01
   0.180E+03 0.290E+03 -.964E+02   -.173E+03 -.322E+03 0.907E+02   -.734E+01 0.313E+02 0.566E+01
   0.163E+03 0.366E+03 -.206E+02   -.157E+03 -.401E+03 0.156E+02   -.650E+01 0.347E+02 0.499E+01
   0.579E+02 -.111E+03 -.310E+03   -.360E+02 0.115E+03 0.334E+03   -.220E+02 -.368E+01 -.241E+02
   0.451E+02 -.228E+03 -.353E+03   -.215E+02 0.240E+03 0.373E+03   -.236E+02 -.119E+02 -.205E+02
   0.851E+02 0.105E+03 -.324E+03   -.964E+02 -.842E+02 0.341E+03   0.113E+02 -.211E+02 -.175E+02
   -.515E+02 0.269E+03 0.321E+03   0.282E+02 -.283E+03 -.344E+03   0.234E+02 0.146E+02 0.234E+02
   -.101E+03 -.996E+02 0.242E+03   0.115E+03 0.770E+02 -.255E+03   -.134E+02 0.226E+02 0.128E+02
   0.192E+03 0.151E+03 -.340E+03   -.205E+03 -.128E+03 0.356E+03   0.129E+02 -.226E+02 -.169E+02
   -.617E+02 0.134E+03 0.334E+03   0.402E+02 -.140E+03 -.359E+03   0.216E+02 0.620E+01 0.247E+02
   0.124E+03 0.120E+03 -.190E+03   -.143E+03 -.105E+03 0.200E+03   0.191E+02 -.158E+02 -.104E+02
   -.127E+03 -.121E+03 0.219E+03   0.146E+03 0.107E+03 -.232E+03   -.197E+02 0.150E+02 0.125E+02
   -.178E+03 -.163E+03 0.419E+03   0.189E+03 0.141E+03 -.435E+03   -.112E+02 0.217E+02 0.157E+02
   0.660E+02 -.365E+03 -.402E+03   -.430E+02 0.379E+03 0.426E+03   -.231E+02 -.143E+02 -.240E+02
   -.356E+02 0.299E+03 0.396E+03   0.117E+02 -.310E+03 -.416E+03   0.239E+02 0.107E+02 0.202E+02
   0.245E+03 -.981E+02 0.381E+03   -.258E+03 0.968E+02 -.403E+03   0.130E+02 0.122E+01 0.221E+02
   -.196E+03 0.748E+02 -.388E+03   0.206E+03 -.728E+02 0.408E+03   -.104E+02 -.207E+01 -.200E+02
   0.253E+03 -.103E+03 0.443E+03   -.262E+03 0.100E+03 -.463E+03   0.951E+01 0.254E+01 0.202E+02
   0.179E+03 -.172E+02 0.300E+03   -.175E+03 0.373E+02 -.323E+03   -.388E+01 -.202E+02 0.227E+02
   -.169E+03 0.644E+01 -.280E+03   0.163E+03 -.255E+02 0.302E+03   0.601E+01 0.191E+02 -.218E+02
   -.330E+03 0.170E+03 -.502E+03   0.342E+03 -.169E+03 0.525E+03   -.117E+02 -.661E+00 -.236E+02
   0.111E+03 -.232E+03 -.669E+02   -.114E+03 0.244E+03 0.466E+02   0.329E+01 -.120E+02 0.204E+02
   0.137E+03 -.279E+03 -.229E+03   -.143E+03 0.295E+03 0.222E+03   0.584E+01 -.156E+02 0.730E+01
   0.126E+03 0.290E+03 -.836E+02   -.127E+03 -.308E+03 0.581E+02   0.524E+00 0.176E+02 0.256E+02
   -.485E+03 0.517E+02 0.531E+02   0.508E+03 -.580E+02 -.604E+02   -.231E+02 0.628E+01 0.728E+01
   0.230E+03 0.390E+03 -.585E+01   -.236E+03 -.413E+03 -.187E+02   0.594E+01 0.229E+02 0.248E+02
   0.106E+03 0.275E+03 -.414E+00   -.106E+03 -.298E+03 -.224E+02   -.363E+00 0.235E+02 0.229E+02
   -.353E+03 0.676E+02 -.681E+02   0.376E+03 -.747E+02 0.493E+02   -.231E+02 0.707E+01 0.188E+02
   -.605E+03 0.709E+02 0.106E+03   0.626E+03 -.757E+02 -.114E+03   -.210E+02 0.477E+01 0.809E+01
   0.166E+03 -.387E+03 -.170E+03   -.166E+03 0.401E+03 0.162E+03   0.262E+00 -.145E+02 0.881E+01
   0.433E+03 -.604E+02 -.124E+03   -.452E+03 0.648E+02 0.132E+03   0.190E+02 -.444E+01 -.732E+01
   -.852E+02 0.303E+03 0.169E+03   0.853E+02 -.319E+03 -.161E+03   -.761E-01 0.162E+02 -.807E+01
   0.533E+03 -.350E+02 -.761E+02   -.552E+03 0.391E+02 0.834E+02   0.199E+02 -.415E+01 -.735E+01
   0.366E+03 -.575E+02 0.106E+03   -.391E+03 0.650E+02 -.878E+02   0.251E+02 -.748E+01 -.184E+02
   -.124E+03 0.218E+03 0.103E+03   0.126E+03 -.229E+03 -.824E+02   -.286E+01 0.119E+02 -.208E+02
   -.187E+03 0.410E+03 0.218E+03   0.194E+03 -.427E+03 -.211E+03   -.732E+01 0.167E+02 -.742E+01
   -.177E+03 -.328E+03 -.207E+02   0.182E+03 0.354E+03 0.442E+02   -.476E+01 -.259E+02 -.237E+02
   -.971E+02 -.267E+03 0.406E+02   0.976E+02 0.288E+03 -.170E+02   -.431E+00 -.219E+02 -.237E+02
   -.197E+03 -.430E+03 0.883E+02   0.198E+03 0.450E+03 -.643E+02   -.100E+01 -.197E+02 -.240E+02
 -----------------------------------------------------------------------------------------------
   0.526E+01 -.291E+01 -.263E+01   -.108E-11 -.853E-12 -.426E-13   -.558E+01 0.353E+01 0.277E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26326      4.08812      5.19635        -0.052662      0.001186      0.229403
      1.54044      5.24021     11.29916         0.033253      0.054715     -0.012245
      8.42574      1.28331      6.39678        -0.089740     -0.121482     -0.081883
     -1.51626     10.67552      8.21944         0.004154      0.022930      0.026625
      5.40029      6.69425      3.30044         0.014873     -0.013110      0.003895
     -2.99011      8.00337      8.13138         0.063585      0.040032      0.001562
      3.74919      4.08732      3.31254        -0.027822     -0.015293     -0.043673
      3.16259      7.86882     11.23987         0.035258      0.019553      0.039632
      9.89862      3.93587      6.48061         0.139922      0.053626      0.035109
     -3.66744     11.86206     13.09899         0.016391     -0.011875      0.009474
     -1.52194      2.75326     13.00946        -0.007061     -0.011778      0.009106
      5.37082      9.17783     13.13393         0.013030      0.005266     -0.006347
      8.45561      9.19126      1.63096         0.022361      0.016269     -0.015347
      1.57077      2.77335      1.52204        -0.030229     -0.030056     -0.005539
     10.59303      0.07310      1.53611        -0.056605      0.027849     -0.000351
     -1.51321      5.31603      8.17681         0.036182      0.033453      0.017762
      3.12538      7.85591      8.19320        -0.002669     -0.012885      0.023124
      9.99147      3.89227      3.37640        -0.023698     -0.008265     -0.041664
      5.31851      1.33155      3.36881         0.022497     -0.008452     -0.059695
      1.64018     10.62492     11.21730        -0.009227     -0.005968      0.038208
     -3.04476      8.03701     11.26921        -0.004044      0.004850     -0.001635
      8.40747      6.69539      6.40623         0.001721      0.052709      0.051171
      3.81108      4.09222      6.42689        -0.014841     -0.013109     -0.007013
     -1.50474      2.68353      1.62652         0.039156     -0.005212      0.001323
     -1.43898     10.72955     11.35605         0.030521      0.029421     -0.105976
     -1.47924      5.29694     11.36600        -0.033367     -0.077587     -0.034930
      5.37259      1.32757      6.49548        -0.077967     -0.134700     -0.067483
      5.40951      9.15581      1.67150         0.007361      0.012241     -0.041306
      5.37106      6.80618      6.44209         0.095138     -0.001813     -0.029024
     -3.65806     11.79042      1.60763         0.036162     -0.002937      0.042583
      1.52308      5.15389      8.16495        -0.067727     -0.008499     -0.033668
      1.55040     10.64985      8.14305        -0.137751     -0.029071      0.127751
      8.40925      1.17995      3.27559         0.003230      0.110694     -0.069514
      8.43149      9.25386     13.01338        -0.064933      0.005357      0.007752
      8.42711      6.65588      3.23463         0.009972     -0.004117      0.006041
     10.64461      0.13770     13.05728         0.004063      0.005034     -0.005609
      1.53317      2.77196     12.95604        -0.065276     -0.028963      0.049857
     11.69755      1.33359      1.96590        -0.011389     -0.012426      0.023308
     -1.90008      9.32710     11.67582        -0.023984     -0.068804      0.016193
      0.01464      5.48663     11.82797         0.055958     -0.002059     -0.001331
     -1.73887      7.00535      8.00183         0.044155      0.001234      0.031003
      1.94532      6.58831      7.87971         0.015089      0.016807     -0.012848
      6.87157      1.46290      6.89389         0.120586     -0.004854      0.014145
      4.91033     10.87717     13.11306         0.022172     -0.019858      0.013077
      6.81448      9.48145      2.16282        -0.008541      0.004361     -0.003982
     -4.79816     10.61482     12.67457         0.015962      0.024003     -0.022649
      8.94114      2.54915      2.91416         0.009978      0.016311     -0.010743
      4.93910      5.39061      6.79266        -0.020592      0.004511      0.017602
      4.83905      2.92635      3.12940        -0.019323     -0.012533     -0.036785
      1.98119      8.96512     11.22612        -0.015127      0.017021     -0.010999
      0.04834     10.42405      7.78172         0.059474      0.008888      0.001868
      8.59470      4.94485      6.46423         0.032926     -0.024114      0.047565
      0.12176      2.44127     12.48497         0.034054      0.006057      0.010398
      2.14681      1.11535      1.62573         0.000849      0.032681      0.005017
      6.93362      6.48781      2.76761        -0.059839     -0.019897     -0.006190
     11.37484      3.80160      2.32614        -0.017520     -0.001999      0.015301
     -2.30065     11.78149     12.02012        -0.037311      0.036607      0.034424
     -2.08012      4.17625     12.19808         0.013583      0.045978     -0.017130
     10.99581      4.38564      7.52699        -0.080725     -0.045192     -0.080228
      4.37995      7.82352      6.97304        -0.040161      0.039779      0.012891
      4.81300      0.24851      7.46072         0.006989      0.038447     -0.036499
      4.29661      8.18272     12.30731        -0.025273      0.003212     -0.029823
      4.82274      8.05138      2.59701        -0.008762     -0.047751      0.024969
      4.35251      0.20614      2.47055        -0.029090     -0.006825     -0.030572
     -4.18321      7.62608      7.15155        -0.014975     -0.049346     -0.036462
      2.10061      3.89639     12.03968         0.018123      0.057241     -0.050050
      2.51573      3.90920      2.32511        -0.011397      0.026093      0.013419
      2.68777     11.60430     12.16550        -0.005171     -0.016111     -0.007659
      9.04807      7.74490      2.37991         0.016871     -0.003593     -0.020326
      2.09687     11.69099      7.14301         0.020911      0.128605     -0.112871
      2.51478      4.15549      7.60013         0.005586     -0.003682     -0.017061
     -4.41234      8.15761     12.32815         0.032967     -0.029115     -0.020231
      9.23529      0.08853      2.62528         0.032187     -0.064052     -0.023061
     -0.06877      2.77841      2.10386        -0.006965     -0.003392      0.002158
      0.00341     10.94661     11.74218         0.024862     -0.003637      0.004742
     -2.19224      6.58123     11.69327        -0.010492      0.027356      0.001004
      0.12673      4.88340      7.65562         0.010808      0.008920      0.010378
      2.28332      9.37053      7.90143         0.034030     -0.056141     -0.011770
      4.65379      2.59744      6.82062        -0.030282      0.049040      0.014610
      7.00126      9.10511     12.52149         0.027922      0.005190      0.007793
      4.50418     10.34784      1.84266         0.009600     -0.014443     -0.009168
      2.44944      1.59231     12.74312         0.005734     -0.014232     -0.003027
      9.13658      5.35401      2.95996        -0.026728      0.044476      0.002912
      6.76976      7.07483      6.94901        -0.005239     -0.012517     -0.021485
      6.96584      1.00627      2.88804        -0.091947      0.008329     -0.010592
     -2.42561      9.51041      7.69998        -0.029160     -0.042215     -0.001502
      2.47069      6.44447     11.69284        -0.064557     -0.108784     -0.011697
      4.48015      5.49736      2.88119         0.040903      0.064325     -0.024804
     11.24350      1.45056     12.56741         0.001011      0.007584      0.001995
     -4.32639     10.50051      2.07041        -0.012862     -0.013259      0.017073
      9.31761      2.45387      6.94909         0.080425      0.063292      0.028216
     -1.58087      2.92140      0.12160        -0.010472      0.000456     -0.047548
     -1.56883     10.97526      9.80867         0.010976     -0.010105      0.014467
     -1.47847      4.93200      9.90651        -0.001320     -0.004341      0.035938
      3.75720      7.69061      9.75755         0.005798     -0.000155     -0.041605
      5.23835      0.83062      5.07889         0.013578      0.038775      0.092236
      5.41594      8.63228      0.25120         0.007913      0.000920      0.013543
     -3.16345     11.62919      0.16170         0.006255     -0.005008     -0.046971
     10.47395      3.78519      4.99845         0.019003     -0.032792      0.022796
      5.38898      7.00539      4.89235        -0.016906     -0.020255     -0.054956
     -3.49916      8.14161      9.64495        -0.001267     -0.000272      0.024373
      1.52358      4.91151      9.71265         0.007601      0.001286      0.059774
      3.25956      4.20308      4.83694        -0.001955      0.010035      0.019212
     10.08237      0.31298     14.47498         0.000532      0.008359     -0.001215
      8.49829      9.02579     14.51809        -0.003529      0.013794      0.029265
      8.53979      0.94176      4.81960         0.013314     -0.003004      0.204069
      1.66923     11.21266      9.53888        -0.009225     -0.015807     -0.082903
      1.54317      3.26155     14.38592        -0.000743     -0.007843     -0.022454
      8.42164      7.08028      4.68220         0.010929     -0.009571      0.033985
 -----------------------------------------------------------------------------------
    total drift:                               -0.319536      0.626395      0.138773


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.23741491 eV

  energy  without entropy=    -1009.23741491  energy(sigma->0) =    -1009.23741491
 
 d Force = 0.1187330E-04[-0.228E-04, 0.465E-04]  d Energy = 0.4555089E-04-0.337E-04
 d Force = 0.8999951E-01[ 0.901E-01, 0.899E-01]  d Ewald  = 0.8378565E-01 0.621E-02


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


    POTLOK:  cpu time      2.2511: real time      2.2568


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


 stress matrix after NEB project (eV)
     -0.05196     -0.08026     -0.07004
     -0.08212      0.91276     -0.32590
     -0.06866     -0.32356     -0.01820
  FORCES: max atom, RMS     0.235373    0.071923
  FORCE total and by dimension    0.750903    0.229403
  Stress total and by dimension    1.034346    0.912763


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


 writing wavefunctions
     LOOP+:  cpu time     46.9275: real time     47.4701
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56474. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7024. 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):     1840.902
                            User time (sec):     1820.025
                          System time (sec):       20.877
                         Elapsed time (sec):     1850.793
  
                   Maximum memory used (kb):      362336.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2362455
                          Major page faults:            0
                 Voluntary context switches:        28765
