 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.21  19:42:36
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   NELMDL = 5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.452  0.310  0.740-  66 2.03
   2  0.017  0.228  0.887-  53 1.58  89 1.61  92 1.62  58 1.64
   3  0.983  0.772  0.108-  45 1.57  90 1.62 105 1.63  69 1.64
   4  0.550  0.665  0.550-  95 1.59  78 1.60  60 1.63  42 1.64
   5  0.447  0.333  0.450-  79 1.60 103 1.60  48 1.63  71 1.63
   6  0.349  0.887  0.783-  57 1.59  75 1.61  93 1.62  39 1.64
   7  0.744  0.767  0.099-  81 1.58  63 1.60  97 1.61  45 1.67
   8  0.651  0.114  0.213-  73 1.59  85 1.61 106 1.62  47 1.64
   9  0.254  0.231  0.895-  82 1.58 108 1.60  66 1.64  53 1.65
  10  0.220  0.989  0.906-  57 1.68  82 1.70  98 1.77  46 1.79
  11  0.773  0.761  0.886-  97 1.70  80 1.75  44 1.77  62 1.78
  12  0.229  0.240  0.110- 108 1.71  74 1.75  54 1.76  67 1.77
  13  0.780  0.010  0.092-  73 1.68  81 1.69 104 1.78  38 1.79
  14  0.110  0.446  0.553-  59 1.71  94 1.73  41 1.73  77 1.77
  15  0.873  0.333  0.223-  47 1.70  56 1.74  99 1.77  83 1.77
  16  0.423  0.099  0.225-  85 1.67  96 1.75  64 1.75  49 1.76
  17  0.343  0.443  0.775-  66 1.71  87 1.73  40 1.75 102 1.77
  18  0.664  0.098  0.427- 106 1.68  91 1.74  70 1.77  43 1.78
  19  0.336  0.903  0.569-  93 1.68  86 1.74  61 1.76  51 1.79
  20  0.661  0.562  0.223-  63 1.67  88 1.73  55 1.75 100 1.78
  21  0.578  0.902  0.771-  75 1.67  68 1.75 107 1.75  50 1.76
  22  0.129  0.668  0.774-  39 1.70  72 1.74 101 1.76  76 1.77
  23  0.890  0.554  0.444-  65 1.71 109 1.73  52 1.73  84 1.76
  24  0.113  0.437  0.776-  76 1.51  94 1.52  40 1.52  58 1.56
  25  0.446  0.113  0.450-  96 1.50  61 1.51  43 1.51  79 1.59
  26  0.668  0.560  0.449- 100 1.49  84 1.50  60 1.55  48 1.56
  27  0.109  0.671  0.560-  86 1.51 101 1.52  65 1.53  41 1.54
  28  0.431  0.331  0.230-  88 1.50  49 1.50  67 1.51 103 1.59
  29  0.567  0.670  0.771-  50 1.50  87 1.51  62 1.51  95 1.59
  30  0.892  0.328  0.437-  91 1.51  99 1.52  59 1.53  52 1.54
  31  0.200  0.001  0.126-  98 1.50  64 1.52  54 1.53  90 1.56
  32  0.332  0.443  0.548- 102 1.49  77 1.50  71 1.55  42 1.56
  33  0.555  0.886  0.547- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.003  0.768  0.902-  72 1.50  46 1.52  80 1.52 105 1.58
  35  0.890  0.564  0.222-  83 1.51  55 1.52 109 1.52  69 1.56
  36  0.801  1.000  0.871- 104 1.50  68 1.52  44 1.53  89 1.56
  37  0.998  0.232  0.094-  56 1.51  38 1.51  74 1.52  92 1.58
  38  0.929  0.106  0.103-  37 1.51  13 1.79
  39  0.272  0.750  0.772-   6 1.64  22 1.70
  40  0.228  0.459  0.809-  24 1.52  17 1.75
  41  0.143  0.583  0.530-  27 1.54  14 1.73
  42  0.432  0.557  0.514-  32 1.56   4 1.64
  43  0.562  0.132  0.473-  25 1.51  18 1.78
  44  0.825  0.903  0.854-  36 1.53  11 1.77
  45  0.871  0.777  0.109-   3 1.57   7 1.67
  46  0.072  0.895  0.894-  34 1.52  10 1.79
  47  0.730  0.251  0.225-   8 1.64  15 1.70
  48  0.568  0.443  0.477-  26 1.56   5 1.63
  49  0.441  0.232  0.195-  28 1.50  16 1.76
  50  0.559  0.771  0.804-  29 1.50  21 1.76
  51  0.438  0.867  0.526-  33 1.51  19 1.79
  52  0.857  0.417  0.465-  30 1.54  23 1.73
  53  0.130  0.224  0.881-   2 1.58   9 1.65
  54  0.176  0.098  0.141-  31 1.53  12 1.76
  55  0.772  0.538  0.193-  35 1.52  20 1.75
  56  0.954  0.297  0.151-  37 1.51  15 1.74
  57  0.290  0.929  0.859-   6 1.59  10 1.68
  58  0.020  0.324  0.818-  24 1.56   2 1.64
  59  0.991  0.345  0.497-  30 1.53  14 1.71
  60  0.651  0.650  0.503-  26 1.55   4 1.63
  61  0.352  0.015  0.500-  25 1.51  19 1.76
  62  0.678  0.678  0.796-  29 1.51  11 1.78
  63  0.662  0.669  0.168-   7 1.60  20 1.67
  64  0.283  0.003  0.197-  31 1.52  16 1.75
  65  0.008  0.654  0.501-  27 1.53  23 1.71
  66  0.339  0.327  0.823-   9 1.64  17 1.71   1 2.03
  67  0.323  0.325  0.198-  28 1.51  12 1.77
  68  0.717  0.998  0.801-  36 1.52  21 1.75
  69  0.980  0.676  0.177-  35 1.56   3 1.64
  70  0.647  0.983  0.494-  33 1.51  18 1.77
  71  0.349  0.348  0.503-  32 1.55   5 1.63
  72  0.047  0.705  0.844-  34 1.50  22 1.74
  73  0.710  0.071  0.139-   8 1.59  13 1.68
  74  0.120  0.273  0.117-  37 1.52  12 1.75
  75  0.475  0.923  0.816-   6 1.61  21 1.67
  76  0.089  0.529  0.807-  24 1.51  22 1.77
  77  0.225  0.431  0.510-  32 1.50  14 1.77
  78  0.557  0.776  0.510-  33 1.59   4 1.60
  79  0.443  0.222  0.487-  25 1.59   5 1.60
  80  0.881  0.727  0.879-  34 1.52  11 1.75
  81  0.757  0.884  0.132-   7 1.58  13 1.69
  82  0.246  0.115  0.864-   9 1.58  10 1.70
  83  0.915  0.473  0.191-  35 1.51  15 1.77
  84  0.775  0.568  0.484-  26 1.50  23 1.76
  85  0.526  0.080  0.178-   8 1.61  16 1.67
  86  0.206  0.788  0.539-  27 1.51  19 1.74
  87  0.467  0.563  0.805-  29 1.51  17 1.73
  88  0.533  0.440  0.204-  28 1.50  20 1.73
  89  0.914  0.110  0.851-  36 1.56   2 1.61
  90  0.087  0.890  0.145-  31 1.56   3 1.62
  91  0.794  0.212  0.457-  30 1.51  18 1.74
  92  0.992  0.263  0.990-  37 1.58   2 1.62
  93  0.354  0.941  0.682-   6 1.62  19 1.68
  94  0.103  0.419  0.671-  24 1.52  14 1.73
  95  0.560  0.664  0.661-  29 1.59   4 1.59
  96  0.424  0.106  0.347-  25 1.50  16 1.75
  97  0.709  0.735  0.992-   7 1.61  11 1.70
  98  0.240  0.997  0.028-  31 1.50  10 1.77
  99  0.929  0.343  0.335-  30 1.52  15 1.77
 100  0.665  0.578  0.347-  26 1.49  20 1.78
 101  0.073  0.656  0.661-  27 1.52  22 1.76
 102  0.334  0.439  0.652-  32 1.49  17 1.77
 103  0.424  0.329  0.340-  28 1.59   5 1.60
 104  0.763  0.004  0.969-  36 1.50  13 1.78
 105  0.012  0.737  0.006-  34 1.58   3 1.63
 106  0.641  0.059  0.314-   8 1.62  18 1.68
 107  0.581  0.895  0.649-  33 1.50  21 1.75
 108  0.290  0.267  0.002-   9 1.60  12 1.71
 109  0.905  0.585  0.327-  35 1.52  23 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6478829754
 B/A-ratio  =     1.0052920993
 C/A-ratio  =     1.0519073028
 COS(alpha) =     0.0063312344
 COS(beta)  =     0.0189144570
 COS(gamma) =     0.5046390571
  
  Lattice vectors:
  
 A1 = (  -6.7733156488,  11.8478553518,  -0.1234033853)
 A2 = (   6.8468673553,  11.8895043379,  -0.0385095549)
 A3 = (  -0.0913959471,   0.1110233464, -14.3555875315)


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 :    2320.3951

  direct lattice vectors                    reciprocal lattice vectors
    13.620183004  0.041648986  0.084893830     0.073293217  0.041899608 -0.000142583
    -6.773315649 11.847855352 -0.123403385    -0.000261732  0.084260636  0.000653322
     0.091395947 -0.111023346 14.355587531    -0.000435680  0.000476541  0.069665747

  length of vectors
    13.620511248 13.647882975 14.356307770     0.084424482  0.084263576  0.069668739

  position of ions in fractional coordinates (direct lattice)
     0.451604321  0.309604659  0.739913815
     0.017011841  0.228378780  0.887115847
     0.983213430  0.771671811  0.107554689
     0.550071884  0.664662060  0.550270756
     0.447318405  0.333407078  0.449729332
     0.348798671  0.887092443  0.783479336
     0.744236122  0.766786991  0.099239156
     0.651027491  0.113723297  0.213343674
     0.253834586  0.230812271  0.895439640
     0.220164440  0.989334788  0.906496786
     0.772505768  0.761082459  0.885634096
     0.228546262  0.239516016  0.109652153
     0.780219940  0.009738313  0.091996542
     0.110111083  0.445636105  0.552640706
     0.873158952  0.332933182  0.223055334
     0.423323185  0.099153052  0.225047605
     0.342988022  0.442979765  0.775292809
     0.663556569  0.097559044  0.427470171
     0.335944971  0.902671894  0.569052572
     0.660825899  0.561586546  0.223126110
     0.577716662  0.902459061  0.771033853
     0.128620109  0.667781070  0.773700970
     0.890138777  0.554036648  0.443995940
     0.112628886  0.436634537  0.775690562
     0.445824101  0.113248132  0.449867990
     0.668080538  0.560061906  0.448600788
     0.108638713  0.671290700  0.559623665
     0.431052071  0.330959217  0.230030729
     0.566869633  0.669652109  0.770912294
     0.891622756  0.328049412  0.436918542
     0.199796422  0.000612775  0.125773034
     0.331751391  0.442870696  0.548464198
     0.555055636  0.886276070  0.546767061
     0.003329316  0.768254123  0.901895310
     0.889985791  0.564232189  0.222324037
     0.800657620  0.999636431  0.871349397
     0.997793240  0.232274908  0.094217291
     0.928873878  0.105666733  0.103013275
     0.271574047  0.749894774  0.771808476
     0.227649438  0.458800578  0.809133342
     0.142668009  0.582642519  0.530463726
     0.432235063  0.556813648  0.513881583
     0.561985536  0.131944803  0.473212626
     0.825048359  0.903030500  0.854273935
     0.870848107  0.776883243  0.109119681
     0.071790178  0.895267564  0.894089968
     0.730159101  0.250725570  0.225361376
     0.568035131  0.443013725  0.476592610
     0.440896674  0.231628583  0.194963169
     0.559014626  0.770538577  0.804471066
     0.438151552  0.867166484  0.525970391
     0.857044899  0.416602876  0.464657521
     0.130156537  0.223556691  0.881247489
     0.175867772  0.097848784  0.141195036
     0.772416014  0.537980784  0.193228795
     0.954225041  0.296920657  0.150679911
     0.290295657  0.928535310  0.859230325
     0.020028848  0.324026902  0.818284215
     0.990711154  0.345443151  0.497492111
     0.651453779  0.650214848  0.503264464
     0.351827766  0.014862547  0.499809446
     0.678187787  0.677861920  0.795716882
     0.662024433  0.669337470  0.168363909
     0.282800983  0.003126615  0.196692100
     0.008235736  0.653805958  0.500960672
     0.339154312  0.327021483  0.822756347
     0.323062970  0.325304357  0.197783474
     0.717422504  0.998105574  0.801134877
     0.979511416  0.676164566  0.176921424
     0.647464943  0.983277781  0.494484686
     0.349315948  0.348449297  0.503402347
     0.047069972  0.704823740  0.844057770
     0.710136925  0.070771262  0.139366020
     0.120478546  0.273115361  0.117321573
     0.475107683  0.923001470  0.815714853
     0.088519252  0.528602634  0.807200836
     0.224599665  0.431035336  0.509781543
     0.556949172  0.776369653  0.509765675
     0.442893595  0.222008888  0.487354927
     0.880595757  0.727344104  0.879138027
     0.756632330  0.883887901  0.131908965
     0.245532002  0.115426828  0.864097248
     0.914883201  0.472767451  0.190687372
     0.774843894  0.568070007  0.483678455
     0.526170666  0.080263061  0.178351100
     0.205823614  0.787637337  0.539194231
     0.467379339  0.562636365  0.805380388
     0.533425506  0.439704150  0.203888280
     0.913694897  0.110165937  0.850537285
     0.086816079  0.889991894  0.145204464
     0.794357766  0.211548428  0.456682941
     0.991598094  0.263113468  0.989742643
     0.354434383  0.941043499  0.682331182
     0.102557981  0.418860438  0.670500542
     0.559762340  0.664223414  0.660587007
     0.423612930  0.106185545  0.346961773
     0.708888752  0.734987663  0.991803651
     0.240033188  0.997480968  0.028249475
     0.929300785  0.343149084  0.335400193
     0.665251838  0.578235804  0.346565823
     0.072500209  0.655808419  0.661437204
     0.334273208  0.438588584  0.652186348
     0.424314472  0.328746941  0.340381110
     0.762530009  0.003835470  0.969351596
     0.011708581  0.737144122  0.005712032
     0.641395755  0.058620341  0.314499716
     0.580710872  0.894689980  0.649134629
     0.289673100  0.266819512  0.001769033
     0.904678720  0.585376388  0.326966376

  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)
     0.073293217  0.041899608 -0.000142583     1.000000000  0.000000000  0.000000000
    -0.000261732  0.084260636  0.000653322     0.000000000  1.000000000 -0.000000000
    -0.000435680  0.000476541  0.069665747     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.084424482  0.084263576  0.069668739

  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 =   2845   max aug-charges    IRDMAX=  10290
   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  10.25, 10.23, 10.42 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.51, 20.46, 20.84 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.  27.20 27.26 28.67*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+47 mass=  -0.424E-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.               =      21.29       143.66
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.133894  2.142748 17.493211  1.285715
  Thomas-Fermi vector in A             =   2.270597
 
 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 :     2320.40
      direct lattice vectors                 reciprocal lattice vectors
    13.620183004  0.041648986  0.084893830     0.073293217  0.041899608 -0.000142583
    -6.773315649 11.847855352 -0.123403385    -0.000261732  0.084260636  0.000653322
     0.091395947 -0.111023346 14.355587531    -0.000435680  0.000476541  0.069665747

  length of vectors
    13.620511248 13.647882975 14.356307770     0.084424482  0.084263576  0.069668739


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2321.62
      direct lattice vectors                 reciprocal lattice vectors
    13.621779418  0.041584605  0.084957784     0.073284847  0.041892849 -0.000142689
    -6.774177256 11.849920488 -0.123489952    -0.000261262  0.084246206  0.000653322
     0.091449798 -0.111069319 14.359024292    -0.000435850  0.000476664  0.069649078

  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) 
   0.45160432  0.30960466  0.73991382
   0.01701184  0.22837878  0.88711585
   0.98321343  0.77167181  0.10755469
   0.55007188  0.66466206  0.55027076
   0.44731840  0.33340708  0.44972933
   0.34879867  0.88709244  0.78347934
   0.74423612  0.76678699  0.09923916
   0.65102749  0.11372330  0.21334367
   0.25383459  0.23081227  0.89543964
   0.22016444  0.98933479  0.90649679
   0.77250577  0.76108246  0.88563410
   0.22854626  0.23951602  0.10965215
   0.78021994  0.00973831  0.09199654
   0.11011108  0.44563610  0.55264071
   0.87315895  0.33293318  0.22305533
   0.42332318  0.09915305  0.22504761
   0.34298802  0.44297976  0.77529281
   0.66355657  0.09755904  0.42747017
   0.33594497  0.90267189  0.56905257
   0.66082590  0.56158655  0.22312611
   0.57771666  0.90245906  0.77103385
   0.12862011  0.66778107  0.77370097
   0.89013878  0.55403665  0.44399594
   0.11262889  0.43663454  0.77569056
   0.44582410  0.11324813  0.44986799
   0.66808054  0.56006191  0.44860079
   0.10863871  0.67129070  0.55962367
   0.43105207  0.33095922  0.23003073
   0.56686963  0.66965211  0.77091229
   0.89162276  0.32804941  0.43691854
   0.19979642  0.00061278  0.12577303
   0.33175139  0.44287070  0.54846420
   0.55505564  0.88627607  0.54676706
   0.00332932  0.76825412  0.90189531
   0.88998579  0.56423219  0.22232404
   0.80065762  0.99963643  0.87134940
   0.99779324  0.23227491  0.09421729
   0.92887388  0.10566673  0.10301327
   0.27157405  0.74989477  0.77180848
   0.22764944  0.45880058  0.80913334
   0.14266801  0.58264252  0.53046373
   0.43223506  0.55681365  0.51388158
   0.56198554  0.13194480  0.47321263
   0.82504836  0.90303050  0.85427394
   0.87084811  0.77688324  0.10911968
   0.07179018  0.89526756  0.89408997
   0.73015910  0.25072557  0.22536138
   0.56803513  0.44301372  0.47659261
   0.44089667  0.23162858  0.19496317
   0.55901463  0.77053858  0.80447107
   0.43815155  0.86716648  0.52597039
   0.85704490  0.41660288  0.46465752
   0.13015654  0.22355669  0.88124749
   0.17586777  0.09784878  0.14119504
   0.77241601  0.53798078  0.19322879
   0.95422504  0.29692066  0.15067991
   0.29029566  0.92853531  0.85923032
   0.02002885  0.32402690  0.81828421
   0.99071115  0.34544315  0.49749211
   0.65145378  0.65021485  0.50326446
   0.35182777  0.01486255  0.49980945
   0.67818779  0.67786192  0.79571688
   0.66202443  0.66933747  0.16836391
   0.28280098  0.00312661  0.19669210
   0.00823574  0.65380596  0.50096067
   0.33915431  0.32702148  0.82275635
   0.32306297  0.32530436  0.19778347
   0.71742250  0.99810557  0.80113488
   0.97951142  0.67616457  0.17692142
   0.64746494  0.98327778  0.49448469
   0.34931595  0.34844930  0.50340235
   0.04706997  0.70482374  0.84405777
   0.71013693  0.07077126  0.13936602
   0.12047855  0.27311536  0.11732157
   0.47510768  0.92300147  0.81571485
   0.08851925  0.52860263  0.80720084
   0.22459967  0.43103534  0.50978154
   0.55694917  0.77636965  0.50976567
   0.44289359  0.22200889  0.48735493
   0.88059576  0.72734410  0.87913803
   0.75663233  0.88388790  0.13190896
   0.24553200  0.11542683  0.86409725
   0.91488320  0.47276745  0.19068737
   0.77484389  0.56807001  0.48367845
   0.52617067  0.08026306  0.17835110
   0.20582361  0.78763734  0.53919423
   0.46737934  0.56263637  0.80538039
   0.53342551  0.43970415  0.20388828
   0.91369490  0.11016594  0.85053728
   0.08681608  0.88999189  0.14520446
   0.79435777  0.21154843  0.45668294
   0.99159809  0.26311347  0.98974264
   0.35443438  0.94104350  0.68233118
   0.10255798  0.41886044  0.67050054
   0.55976234  0.66422341  0.66058701
   0.42361293  0.10618554  0.34696177
   0.70888875  0.73498766  0.99180365
   0.24003319  0.99748097  0.02824947
   0.92930078  0.34314908  0.33540019
   0.66525184  0.57823580  0.34656582
   0.07250021  0.65580842  0.66143720
   0.33427321  0.43858858  0.65218635
   0.42431447  0.32874694  0.34038111
   0.76253001  0.00383547  0.96935160
   0.01170858  0.73714412  0.00571203
   0.64139576  0.05862034  0.31449972
   0.58071087  0.89468998  0.64913463
   0.28967310  0.26681951  0.00176903
   0.90467872  0.58537639  0.32696638
 
 position of ions in cartesian coordinates  (Angst):
   4.12150855  3.60481237 10.62202970
  -1.23409839  2.60801670 12.70833068
   8.17460016  9.17166476  1.53225259
   3.04040631  7.83663698  7.86413617
   3.87539060  3.91885873  6.45295981
  -1.18624856 10.43768556 11.16744684
   4.95201191  9.10476017  1.39319334
   8.11632853  1.35080568  3.10390817
   1.97574870  2.64578765 12.84762811
  -3.61954670 11.63002278 12.90989731
   5.44756156  8.95104291 12.68545860
   1.50054609  2.83509589  1.56396616
  10.56918581  0.13765973  1.38569854
  -1.46819179  5.22306210  7.88783678
   9.65790954  3.95614602  3.23513110
   5.11471276  1.16739647  3.25439230
   1.74197648  5.17656968 11.10423615
   8.41603275  1.13604273  6.18087820
  -1.48644058 10.64553968  8.08621089
   5.21715957  6.65634668  3.18990476
   1.82643594 10.63066297 11.00632205
  -2.70054941  7.83123155 11.03544461
   8.41176738  6.55192553  6.38101988
  -1.35254253  5.09175396 11.09117308
   5.34625661  1.31036976  6.48199182
   5.34690341  6.61355217  6.42753027
  -3.01603731  7.89574851  7.96010972
   3.65034072  3.91357103  3.29797844
   3.25556129  7.87196161 11.03238532
   9.96201548  3.87530901  6.30743324
   2.72860845  0.00161765  1.82243166
   1.56893904  5.19999272  7.84703770
   1.60690406 10.46288428  7.78691374
  -5.07585221  9.00217095 12.85271454
   8.32036615  6.69732520  3.19751832
   4.21388803 11.78015430 12.45334491
  12.02546634  2.78305628  1.40858755
  11.94513306  1.27917395  1.54463211
  -1.30984562  8.81026684 11.01027954
   0.06697738  5.35545156 11.57829301
  -1.95477506  6.85011240  7.55533002
   2.16261275  6.55799686  7.34505345
   6.80389176  1.53413142  6.82467194
   5.19887620 10.63849282 12.22220875
   6.60900825  9.22855540  1.54453675
  -5.00441824 10.51072572 12.73080229
   8.26725426  2.97595030  3.26624058
   4.77962927  5.21950771  6.83532021
   4.45401872  2.74101938  2.80765649
   2.46830590  9.06319693 11.50102463
   0.14218356 10.23391665  7.48079907
   8.89379340  4.91995783  6.69177933
   0.33907827  2.55624918 12.63428730
   1.74549520  1.15094701  2.02979291
   6.89419414  6.38463594  2.77309758
  10.99935388  3.54088652  2.20746546
  -2.25685261 10.91784794 12.24481604
  -1.84715205  3.74900939 11.70866498
  11.19934048  4.07878936  7.18326796
   4.51480562  7.67490975  7.19972275
   4.73697040  0.13525206  7.20309217
   4.71839433  7.97111266 11.39690685
   4.49864775  7.93909385  2.39056612
   3.84860046  0.02698464  2.84725289
  -4.27047611  7.69092310  7.11160207
   2.47952066  3.79728350 11.79958731
   2.21486430  3.84565563  2.82658036
   3.08416217 11.76634571 11.43849700
   8.77741861  8.03225322  2.53952446
   2.20373413 11.62179983  7.03224417
   2.44359900  4.08703611  7.21329140
  -4.05574857  8.25890002 12.03396351
   9.20557627  0.85259128  2.05223392
  -0.19823399  3.22782367  1.66074464
   0.29382632 10.86481226 11.63649818
  -2.30096920  6.17687614 11.53012564
   0.18614212  5.05960100  7.28408946
   2.37374344  9.16491582  7.26946067
   4.57309780  2.59466748  7.00646860
   7.14769381  8.55653881 12.60554332
   4.33067499 10.48904400  1.84878935
   2.64134344  1.28185156 12.41122377
   9.27610151  5.61821358  2.75675609
   6.75000441  6.70898314  6.93916610
   6.63919428  0.95305848  2.59509874
  -2.48228085  9.28052243  7.66072602
   2.62848693  6.59608412 11.53195505
   4.30573257  5.20913144  2.91795961
  11.77623870  1.24885506 12.27393465
  -4.83247404 10.53198994  1.98203753
   9.42815283  2.48877690  6.59728221
  11.81405540  3.04874483 14.26004861
  -1.48416119 11.08835440  9.70922635
  -1.37893445  4.89242810  9.58244697
   3.18544564  7.81959588  9.44866755
   5.08216832  1.23719317  5.00369857
   4.76753793  8.62743866 14.20740445
  -3.48437561 11.82487101  0.30282262
  10.36364392  4.06704789  4.85141297
   5.17595286  6.84008434  4.96027552
  -3.39407863  7.69950787  9.42054552
   1.64177054  5.13784833  9.33677262
   3.58364342  3.87482822  4.88182401
  10.44841423 -0.03041997 13.97987246
  -4.83291474  8.73343042 -0.00797252
   8.36761750  0.68632199  4.56204479
   1.90869898 10.55227439  9.25759998
   2.13830954  3.17310716  0.01706053
   8.38683408  6.93683282  4.69835865
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77447

 maximum and minimum number of plane-waves per node :      1942     1927

 maximum number of plane-waves:     77447
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   28
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -28


 real space projection operators:
  total allocation   :      46418.16 KBytes
  max/ min on nodes  :       1789.38       1034.97


 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    56672. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7425. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10131. kBytes
 
     INWAV:  cpu time      2.8591: real time      2.8663
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 172425 points

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


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


 Maximum index for non-local projection operator          413
 Maximum index for augmentation-charges          507 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0033: real time      0.0035


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




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


    POTLOK:  cpu time      0.5784: real time      0.5808
    SETDIJ:  cpu time      1.7782: real time      1.7826
    TRIAL :  cpu time      3.0213: real time      3.0327
    CORREC:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.3866: real time      5.4053

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1007045E+04  (-0.6475107E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2603959 magnetization       0.0546211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64134.98505673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87287095
  PAW double counting   =     84602.88998813   -92036.45905033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.90354378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04500780 eV

  energy without entropy =    -1007.04500780  energy(sigma->0) =    -1007.04500780


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




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


    TRIAL :  cpu time      2.8495: real time      2.8562
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8508: real time      2.8576

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3262420E-04  (-0.3262333E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2603959 magnetization       0.0546211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64134.98505673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87287095
  PAW double counting   =     84602.88998813   -92036.45905033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.90357640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04504042 eV

  energy without entropy =    -1007.04504042  energy(sigma->0) =    -1007.04504042


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




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


    TRIAL :  cpu time      1.9412: real time      1.9458
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9422: real time      1.9472

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2986286E-05  (-0.2984962E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2603959 magnetization       0.0546211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64134.98505673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87287095
  PAW double counting   =     84602.88998813   -92036.45905033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.90357939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04504341 eV

  energy without entropy =    -1007.04504341  energy(sigma->0) =    -1007.04504341


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




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


    TRIAL :  cpu time      1.7147: real time      1.7188
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7159: real time      1.7202

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.7272029E-06  (-0.7289645E-06)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2603959 magnetization       0.0546211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64134.98505673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87287095
  PAW double counting   =     84602.88998813   -92036.45905033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.90358012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04504414 eV

  energy without entropy =    -1007.04504414  energy(sigma->0) =    -1007.04504414


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




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


    TRIAL :  cpu time      1.6334: real time      1.6373
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      1.7893: real time      1.7940

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1686567E-06  (-0.1688838E-06)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716434 magnetization       0.0542150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64134.98505673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87287095
  PAW double counting   =     84602.88998813   -92036.45905033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.90358028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04504431 eV

  energy without entropy =    -1007.04504431  energy(sigma->0) =    -1007.04504431


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




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


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.7931: real time      1.7973
    TRIAL :  cpu time      1.8849: real time      1.8906
    CORREC:  cpu time      2.6878: real time      2.6947
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      6.9774: real time      6.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5821697E-04  ( 0.2377844E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716335 magnetization       0.0542148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64135.04244532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85946246
  PAW double counting   =     84603.15321799   -92037.28511695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.27000466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04510252 eV

  energy without entropy =    -1007.04510252  energy(sigma->0) =    -1007.04510252


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7846: real time      1.7889
    TRIAL :  cpu time      1.8698: real time      1.8744
    CORREC:  cpu time      2.7459: real time      2.7525
    EDDIAG:  cpu time      0.4799: real time      0.4813
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.4895: real time      7.5082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2453016E-06  ( 0.2291627E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716245 magnetization       0.0542146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.48632492
  Ewald energy   TEWEN  =     -5431.22338257
  -Hartree energ DENC   =    -64135.04100012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85940886
  PAW double counting   =     84603.15124721   -92037.28226773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.27227494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04510277 eV

  energy without entropy =    -1007.04510277  energy(sigma->0) =    -1007.04510277


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


  average scaling for gradient   0.8494


 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 -86.0343       2 -53.7287       3 -53.6326       4 -55.0005       5 -54.9816
       6 -50.9530       7 -51.6288       8 -50.9485       9 -52.1391      10-104.4831
      11-105.3395      12-105.4643      13-104.3742      14-106.1785      15-105.2150
      16-105.1754      17-106.0592      18-105.2235      19-105.2300      20-105.6759
      21-105.1537      22-105.1970      23-106.1277      24 -85.3933      25 -85.3471
      26 -86.4644      27 -84.8935      28 -85.4748      29 -85.4935      30 -84.9123
      31 -85.0017      32 -86.4834      33 -85.3941      34 -84.9501      35 -85.3388
      36 -84.9324      37 -84.9571      38-124.8366      39-123.2590      40-125.5462
      41-125.3575      42-127.3676      43-125.3479      44-125.0535      45-124.8982
      46-124.8698      47-123.2552      48-127.3328      49-125.3934      50-125.3782
      51-125.3977      52-125.3632      53-125.1606      54-125.1479      55-125.4858
      56-125.1303      57-123.0344      58-126.2058      59-125.3052      60-127.2584
      61-125.2873      62-125.3767      63-123.6528      64-125.0405      65-125.2701
      66-124.7929      67-125.3871      68-124.9822      69-126.1741      70-125.3117
      71-127.2453      72-125.1284      73-122.9854      74-125.1488      75-123.1495
      76-125.2854      77-126.2361      78-126.7085      79-126.6397      80-125.1351
      81-123.2576      82-123.6025      83-125.2549      84-126.2331      85-123.1479
      86-125.0906      87-125.6017      88-125.5514      89-126.0435      90-126.0593
      91-125.1054      92-126.0002      93-123.1694      94-125.6877      95-126.9397
      96-125.4173      97-123.5582      98-124.9446      99-125.0082     100-126.2827
     101-125.0024     102-126.3603     103-126.8671     104-124.8482     105-125.9451
     106-123.1825     107-125.4620     108-123.8793     109-125.6305
 
 
 
 E-fermi :   1.3879     XC(G=0):  -6.6440     alpha+bet : -6.0606

 Fermi energy:         1.3878632004

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9517      1.00000
      2    -140.9333      1.00000
      3    -139.6770      1.00000
      4    -139.5806      1.00000
      5    -138.0738      1.00000
      6    -137.5617      1.00000
      7    -136.8864      1.00000
      8    -136.8824      1.00000
      9    -113.4208      1.00000
     10    -107.0031      1.00000
     11    -106.9517      1.00000
     12    -106.8844      1.00000
     13    -106.4991      1.00000
     14    -106.2895      1.00000
     15    -106.1645      1.00000
     16    -106.0551      1.00000
     17    -106.0458      1.00000
     18    -106.0389      1.00000
     19    -106.0219      1.00000
     20    -105.9963      1.00000
     21    -105.9742      1.00000
     22    -105.3044      1.00000
     23    -105.1957      1.00000
     24     -95.1897      1.00000
     25     -95.1778      1.00000
     26     -95.1760      1.00000
     27     -95.1581      1.00000
     28     -95.1464      1.00000
     29     -95.1294      1.00000
     30     -93.9051      1.00000
     31     -93.9001      1.00000
     32     -93.8767      1.00000
     33     -93.8092      1.00000
     34     -93.8059      1.00000
     35     -93.7764      1.00000
     36     -92.3340      1.00000
     37     -92.2828      1.00000
     38     -92.2537      1.00000
     39     -91.8311      1.00000
     40     -91.7545      1.00000
     41     -91.7472      1.00000
     42     -91.1123      1.00000
     43     -91.1075      1.00000
     44     -91.0982      1.00000
     45     -91.0951      1.00000
     46     -91.0921      1.00000
     47     -91.0874      1.00000
     48     -69.4030      1.00000
     49     -69.3379      1.00000
     50     -69.2438      1.00000
     51     -66.7520      1.00000
     52     -66.7288      1.00000
     53     -66.7145      1.00000
     54     -66.7015      1.00000
     55     -66.6762      1.00000
     56     -66.6640      1.00000
     57     -66.6535      1.00000
     58     -66.6071      1.00000
     59     -66.5791      1.00000
     60     -66.2730      1.00000
     61     -66.2313      1.00000
     62     -66.1776      1.00000
     63     -66.0384      1.00000
     64     -66.0279      1.00000
     65     -65.9869      1.00000
     66     -65.9155      1.00000
     67     -65.9033      1.00000
     68     -65.8588      1.00000
     69     -65.8145      1.00000
     70     -65.8042      1.00000
     71     -65.7926      1.00000
     72     -65.7901      1.00000
     73     -65.7850      1.00000
     74     -65.7835      1.00000
     75     -65.7728      1.00000
     76     -65.7692      1.00000
     77     -65.7635      1.00000
     78     -65.7443      1.00000
     79     -65.7415      1.00000
     80     -65.7409      1.00000
     81     -65.7353      1.00000
     82     -65.7256      1.00000
     83     -65.7232      1.00000
     84     -65.7067      1.00000
     85     -65.6654      1.00000
     86     -65.6426      1.00000
     87     -65.0720      1.00000
     88     -65.0381      1.00000
     89     -64.9884      1.00000
     90     -64.9676      1.00000
     91     -64.9291      1.00000
     92     -64.8756      1.00000
     93     -26.1238      1.00000
     94     -25.7746      1.00000
     95     -25.1317      1.00000
     96     -24.9961      1.00000
     97     -24.8170      1.00000
     98     -24.7890      1.00000
     99     -24.7752      1.00000
    100     -24.7452      1.00000
    101     -24.4571      1.00000
    102     -24.4434      1.00000
    103     -24.2955      1.00000
    104     -24.2634      1.00000
    105     -24.2483      1.00000
    106     -24.2294      1.00000
    107     -24.1455      1.00000
    108     -23.8019      1.00000
    109     -23.6877      1.00000
    110     -23.3518      1.00000
    111     -23.0967      1.00000
    112     -23.0629      1.00000
    113     -23.0203      1.00000
    114     -22.9908      1.00000
    115     -22.9714      1.00000
    116     -22.9312      1.00000
    117     -22.8685      1.00000
    118     -22.7968      1.00000
    119     -22.4325      1.00000
    120     -22.4168      1.00000
    121     -22.3053      1.00000
    122     -22.2631      1.00000
    123     -22.2338      1.00000
    124     -22.2155      1.00000
    125     -22.1733      1.00000
    126     -22.1720      1.00000
    127     -22.1489      1.00000
    128     -22.1307      1.00000
    129     -22.1204      1.00000
    130     -22.1047      1.00000
    131     -22.0498      1.00000
    132     -22.0055      1.00000
    133     -21.9927      1.00000
    134     -21.9475      1.00000
    135     -21.8994      1.00000
    136     -21.8958      1.00000
    137     -21.7917      1.00000
    138     -21.7790      1.00000
    139     -21.7708      1.00000
    140     -21.7612      1.00000
    141     -21.7190      1.00000
    142     -21.6913      1.00000
    143     -21.6853      1.00000
    144     -21.6774      1.00000
    145     -21.6370      1.00000
    146     -21.6140      1.00000
    147     -21.6041      1.00000
    148     -21.5909      1.00000
    149     -21.5166      1.00000
    150     -21.4615      1.00000
    151     -21.1603      1.00000
    152     -20.5128      1.00000
    153     -20.5008      1.00000
    154     -20.4186      1.00000
    155     -20.3451      1.00000
    156     -19.9107      1.00000
    157     -19.8149      1.00000
    158     -19.5650      1.00000
    159     -19.3683      1.00000
    160     -19.3618      1.00000
    161     -19.2906      1.00000
    162     -19.2769      1.00000
    163     -19.2159      1.00000
    164     -19.1624      1.00000
    165     -14.6576      1.00000
    166     -13.7824      1.00000
    167     -13.4497      1.00000
    168     -13.1510      1.00000
    169     -13.0307      1.00000
    170     -12.7642      1.00000
    171     -12.4796      1.00000
    172     -12.4499      1.00000
    173     -12.0343      1.00000
    174     -11.9445      1.00000
    175     -11.9115      1.00000
    176     -11.7182      1.00000
    177     -11.6766      1.00000
    178     -11.6109      1.00000
    179     -11.3755      1.00000
    180     -11.2847      1.00000
    181     -11.0975      1.00000
    182     -10.8308      1.00000
    183     -10.5185      1.00000
    184     -10.4532      1.00000
    185     -10.3832      1.00000
    186     -10.2712      1.00000
    187     -10.2474      1.00000
    188     -10.0173      1.00000
    189      -9.9577      1.00000
    190      -9.9252      1.00000
    191      -9.8398      1.00000
    192      -9.6923      1.00000
    193      -9.6845      1.00000
    194      -9.6285      1.00000
    195      -9.5806      1.00000
    196      -9.5318      1.00000
    197      -9.5013      1.00000
    198      -9.4773      1.00000
    199      -9.3907      1.00000
    200      -9.3377      1.00000
    201      -9.3022      1.00000
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    520       9.5889      0.00000
 Fermi energy:         1.3878632004

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9520      1.00000
      2    -140.9332      1.00000
      3    -139.6767      1.00000
      4    -139.5807      1.00000
      5    -138.0728      1.00000
      6    -137.5617      1.00000
      7    -136.8864      1.00000
      8    -136.8825      1.00000
      9    -113.2815      1.00000
     10    -107.0031      1.00000
     11    -106.9517      1.00000
     12    -106.8842      1.00000
     13    -106.4991      1.00000
     14    -106.2895      1.00000
     15    -106.1645      1.00000
     16    -106.0551      1.00000
     17    -106.0458      1.00000
     18    -106.0389      1.00000
     19    -106.0219      1.00000
     20    -105.9963      1.00000
     21    -105.9742      1.00000
     22    -105.3044      1.00000
     23    -105.1957      1.00000
     24     -95.1898      1.00000
     25     -95.1778      1.00000
     26     -95.1759      1.00000
     27     -95.1580      1.00000
     28     -95.1461      1.00000
     29     -95.1294      1.00000
     30     -93.9050      1.00000
     31     -93.8999      1.00000
     32     -93.8767      1.00000
     33     -93.8092      1.00000
     34     -93.8059      1.00000
     35     -93.7764      1.00000
     36     -92.3334      1.00000
     37     -92.2808      1.00000
     38     -92.2527      1.00000
     39     -91.8311      1.00000
     40     -91.7544      1.00000
     41     -91.7472      1.00000
     42     -91.1123      1.00000
     43     -91.1075      1.00000
     44     -91.0982      1.00000
     45     -91.0950      1.00000
     46     -91.0921      1.00000
     47     -91.0874      1.00000
     48     -69.2287      1.00000
     49     -69.1805      1.00000
     50     -69.1276      1.00000
     51     -66.7520      1.00000
     52     -66.7288      1.00000
     53     -66.7145      1.00000
     54     -66.7015      1.00000
     55     -66.6762      1.00000
     56     -66.6640      1.00000
     57     -66.6533      1.00000
     58     -66.6067      1.00000
     59     -66.5789      1.00000
     60     -66.2730      1.00000
     61     -66.2313      1.00000
     62     -66.1776      1.00000
     63     -66.0383      1.00000
     64     -66.0278      1.00000
     65     -65.9868      1.00000
     66     -65.9155      1.00000
     67     -65.9033      1.00000
     68     -65.8588      1.00000
     69     -65.8145      1.00000
     70     -65.8042      1.00000
     71     -65.7926      1.00000
     72     -65.7901      1.00000
     73     -65.7850      1.00000
     74     -65.7835      1.00000
     75     -65.7728      1.00000
     76     -65.7692      1.00000
     77     -65.7635      1.00000
     78     -65.7443      1.00000
     79     -65.7415      1.00000
     80     -65.7409      1.00000
     81     -65.7353      1.00000
     82     -65.7256      1.00000
     83     -65.7232      1.00000
     84     -65.7067      1.00000
     85     -65.6654      1.00000
     86     -65.6426      1.00000
     87     -65.0720      1.00000
     88     -65.0381      1.00000
     89     -64.9884      1.00000
     90     -64.9676      1.00000
     91     -64.9291      1.00000
     92     -64.8756      1.00000
     93     -26.1213      1.00000
     94     -25.7720      1.00000
     95     -25.1302      1.00000
     96     -24.9947      1.00000
     97     -24.8165      1.00000
     98     -24.7882      1.00000
     99     -24.7750      1.00000
    100     -24.7432      1.00000
    101     -24.4571      1.00000
    102     -24.4433      1.00000
    103     -24.2948      1.00000
    104     -24.2621      1.00000
    105     -24.2478      1.00000
    106     -24.2294      1.00000
    107     -24.1455      1.00000
    108     -23.7989      1.00000
    109     -23.6844      1.00000
    110     -23.3486      1.00000
    111     -23.0950      1.00000
    112     -23.0612      1.00000
    113     -23.0149      1.00000
    114     -22.9900      1.00000
    115     -22.9708      1.00000
    116     -22.9309      1.00000
    117     -22.8674      1.00000
    118     -22.7936      1.00000
    119     -22.4310      1.00000
    120     -22.4168      1.00000
    121     -22.3030      1.00000
    122     -22.2627      1.00000
    123     -22.2324      1.00000
    124     -22.2153      1.00000
    125     -22.1717      1.00000
    126     -22.1708      1.00000
    127     -22.1481      1.00000
    128     -22.1299      1.00000
    129     -22.1203      1.00000
    130     -22.1015      1.00000
    131     -22.0497      1.00000
    132     -22.0046      1.00000
    133     -21.9826      1.00000
    134     -21.9466      1.00000
    135     -21.8992      1.00000
    136     -21.8956      1.00000
    137     -21.7917      1.00000
    138     -21.7789      1.00000
    139     -21.7706      1.00000
    140     -21.7611      1.00000
    141     -21.7190      1.00000
    142     -21.6913      1.00000
    143     -21.6853      1.00000
    144     -21.6772      1.00000
    145     -21.6369      1.00000
    146     -21.6140      1.00000
    147     -21.6040      1.00000
    148     -21.5909      1.00000
    149     -21.5166      1.00000
    150     -21.4614      1.00000
    151     -21.0985      1.00000
    152     -20.5123      1.00000
    153     -20.5008      1.00000
    154     -20.4186      1.00000
    155     -20.3298      1.00000
    156     -19.9084      1.00000
    157     -19.8149      1.00000
    158     -19.5650      1.00000
    159     -19.3682      1.00000
    160     -19.3618      1.00000
    161     -19.2905      1.00000
    162     -19.2760      1.00000
    163     -19.2158      1.00000
    164     -19.1624      1.00000
    165     -14.6553      1.00000
    166     -13.7805      1.00000
    167     -13.4471      1.00000
    168     -13.1505      1.00000
    169     -13.0304      1.00000
    170     -12.7627      1.00000
    171     -12.4785      1.00000
    172     -12.4468      1.00000
    173     -12.0338      1.00000
    174     -11.9440      1.00000
    175     -11.9110      1.00000
    176     -11.7166      1.00000
    177     -11.6764      1.00000
    178     -11.6106      1.00000
    179     -11.3754      1.00000
    180     -11.2822      1.00000
    181     -11.0937      1.00000
    182     -10.8283      1.00000
    183     -10.5152      1.00000
    184     -10.4517      1.00000
    185     -10.3814      1.00000
    186     -10.2699      1.00000
    187     -10.2438      1.00000
    188     -10.0149      1.00000
    189      -9.9557      1.00000
    190      -9.9240      1.00000
    191      -9.8345      1.00000
    192      -9.6906      1.00000
    193      -9.6840      1.00000
    194      -9.6277      1.00000
    195      -9.5796      1.00000
    196      -9.5313      1.00000
    197      -9.4998      1.00000
    198      -9.4767      1.00000
    199      -9.3896      1.00000
    200      -9.3373      1.00000
    201      -9.3014      1.00000
    202      -9.1989      1.00000
    203      -9.0705      1.00000
    204      -9.0519      1.00000
    205      -8.9474      1.00000
    206      -8.8893      1.00000
    207      -8.8597      1.00000
    208      -8.8540      1.00000
    209      -8.7874      1.00000
    210      -8.7091      1.00000
    211      -8.6931      1.00000
    212      -8.6391      1.00000
    213      -8.5397      1.00000
    214      -8.5327      1.00000
    215      -8.5175      1.00000
    216      -8.4798      1.00000
    217      -8.3907      1.00000
    218      -8.3578      1.00000
    219      -8.3234      1.00000
    220      -8.2898      1.00000
    221      -8.2326      1.00000
    222      -8.1958      1.00000
    223      -8.1072      1.00000
    224      -8.0049      1.00000
    225      -7.9466      1.00000
    226      -7.8860      1.00000
    227      -7.8555      1.00000
    228      -7.7392      1.00000
    229      -7.4673      1.00000
    230      -7.3881      1.00000
    231      -7.3439      1.00000
    232      -7.1346      1.00000
    233      -7.0797      1.00000
    234      -7.0430      1.00000
    235      -7.0318      1.00000
    236      -7.0056      1.00000
    237      -6.9630      1.00000
    238      -6.9075      1.00000
    239      -6.8496      1.00000
    240      -6.7741      1.00000
    241      -6.7575      1.00000
    242      -6.7231      1.00000
    243      -6.6504      1.00000
    244      -6.5858      1.00000
    245      -6.5584      1.00000
    246      -6.4977      1.00000
    247      -6.4430      1.00000
    248      -6.4262      1.00000
    249      -6.4061      1.00000
    250      -6.3798      1.00000
    251      -6.3282      1.00000
    252      -6.3146      1.00000
    253      -6.2700      1.00000
    254      -6.2492      1.00000
    255      -6.1992      1.00000
    256      -6.1318      1.00000
    257      -6.1078      1.00000
    258      -6.0827      1.00000
    259      -6.0613      1.00000
    260      -6.0414      1.00000
    261      -6.0073      1.00000
    262      -5.9777      1.00000
    263      -5.9673      1.00000
    264      -5.9253      1.00000
    265      -5.8977      1.00000
    266      -5.8448      1.00000
    267      -5.8284      1.00000
    268      -5.8154      1.00000
    269      -5.8059      1.00000
    270      -5.7758      1.00000
    271      -5.7703      1.00000
    272      -5.7223      1.00000
    273      -5.6885      1.00000
    274      -5.6817      1.00000
    275      -5.6580      1.00000
    276      -5.6375      1.00000
    277      -5.6296      1.00000
    278      -5.6060      1.00000
    279      -5.5837      1.00000
    280      -5.5764      1.00000
    281      -5.5722      1.00000
    282      -5.5492      1.00000
    283      -5.5059      1.00000
    284      -5.4266      1.00000
    285      -5.4163      1.00000
    286      -5.4027      1.00000
    287      -5.3648      1.00000
    288      -5.3442      1.00000
    289      -5.3129      1.00000
    290      -5.2838      1.00000
    291      -5.2601      1.00000
    292      -5.2557      1.00000
    293      -5.2279      1.00000
    294      -5.2215      1.00000
    295      -5.1973      1.00000
    296      -5.1763      1.00000
    297      -5.1576      1.00000
    298      -5.1243      1.00000
    299      -5.1236      1.00000
    300      -5.1020      1.00000
    301      -5.0894      1.00000
    302      -5.0216      1.00000
    303      -5.0116      1.00000
    304      -4.9943      1.00000
    305      -4.9592      1.00000
    306      -4.9428      1.00000
    307      -4.9146      1.00000
    308      -4.8748      1.00000
    309      -4.8570      1.00000
    310      -4.8518      1.00000
    311      -4.8164      1.00000
    312      -4.7919      1.00000
    313      -4.6925      1.00000
    314      -4.6352      1.00000
    315      -4.5189      1.00000
    316      -4.5079      1.00000
    317      -4.4600      1.00000
    318      -4.4324      1.00000
    319      -4.3591      1.00000
    320      -4.3172      1.00000
    321      -4.2516      1.00000
    322      -4.2415      1.00000
    323      -4.1750      1.00000
    324      -4.1373      1.00000
    325      -4.1246      1.00000
    326      -4.1123      1.00000
    327      -4.0737      1.00000
    328      -4.0632      1.00000
    329      -4.0355      1.00000
    330      -4.0184      1.00000
    331      -4.0063      1.00000
    332      -3.9494      1.00000
    333      -3.9254      1.00000
    334      -3.9121      1.00000
    335      -3.8975      1.00000
    336      -3.8794      1.00000
    337      -3.8545      1.00000
    338      -3.8426      1.00000
    339      -3.8282      1.00000
    340      -3.7988      1.00000
    341      -3.7495      1.00000
    342      -3.6993      1.00000
    343      -3.6552      1.00000
    344      -3.6349      1.00000
    345      -3.6000      1.00000
    346      -3.5681      1.00000
    347      -3.5283      1.00000
    348      -3.5073      1.00000
    349      -3.4952      1.00000
    350      -3.4884      1.00000
    351      -3.4603      1.00000
    352      -3.4559      1.00000
    353      -3.4133      1.00000
    354      -3.4036      1.00000
    355      -3.3975      1.00000
    356      -3.3742      1.00000
    357      -3.3584      1.00000
    358      -3.3287      1.00000
    359      -3.3035      1.00000
    360      -3.2855      1.00000
    361      -3.2580      1.00000
    362      -3.2227      1.00000
    363      -3.2155      1.00000
    364      -3.1894      1.00000
    365      -3.1378      1.00000
    366      -2.9797      1.00000
    367      -2.9382      1.00000
    368      -2.8848      1.00000
    369      -2.8471      1.00000
    370      -2.7663      1.00000
    371      -2.7537      1.00000
    372      -2.5738      1.00000
    373      -2.4825      1.00000
    374      -2.2241      1.00000
    375      -2.0369      1.00000
    376      -1.9915      1.00000
    377      -1.9232      1.00000
    378      -1.9000      1.00000
    379      -1.8820      1.00000
    380      -1.8730      1.00000
    381       0.1693      1.00000
    382       0.2526      1.00000
    383       0.2561      1.00000
    384       0.3291      1.00000
    385       0.5120      1.00000
    386       2.5215      0.00000
    387       3.4332      0.00000
    388       4.1211      0.00000
    389       4.1637      0.00000
    390       4.5425      0.00000
    391       4.5779      0.00000
    392       4.7288      0.00000
    393       4.9668      0.00000
    394       4.9740      0.00000
    395       5.0481      0.00000
    396       5.1861      0.00000
    397       5.2438      0.00000
    398       5.3934      0.00000
    399       5.4301      0.00000
    400       5.4753      0.00000
    401       5.5564      0.00000
    402       5.6011      0.00000
    403       5.6344      0.00000
    404       5.6975      0.00000
    405       5.8006      0.00000
    406       5.8367      0.00000
    407       5.8499      0.00000
    408       5.8676      0.00000
    409       5.9179      0.00000
    410       6.0271      0.00000
    411       6.0609      0.00000
    412       6.1675      0.00000
    413       6.2491      0.00000
    414       6.3038      0.00000
    415       6.3385      0.00000
    416       6.3653      0.00000
    417       6.3932      0.00000
    418       6.4311      0.00000
    419       6.5339      0.00000
    420       6.5853      0.00000
    421       6.6332      0.00000
    422       6.6823      0.00000
    423       6.6973      0.00000
    424       6.7625      0.00000
    425       6.8397      0.00000
    426       6.8643      0.00000
    427       6.9064      0.00000
    428       6.9208      0.00000
    429       6.9510      0.00000
    430       6.9740      0.00000
    431       6.9784      0.00000
    432       7.0335      0.00000
    433       7.0448      0.00000
    434       7.0956      0.00000
    435       7.1286      0.00000
    436       7.1421      0.00000
    437       7.1764      0.00000
    438       7.1995      0.00000
    439       7.2026      0.00000
    440       7.2360      0.00000
    441       7.2389      0.00000
    442       7.2991      0.00000
    443       7.3103      0.00000
    444       7.3322      0.00000
    445       7.3840      0.00000
    446       7.4187      0.00000
    447       7.4486      0.00000
    448       7.4720      0.00000
    449       7.4845      0.00000
    450       7.4892      0.00000
    451       7.5050      0.00000
    452       7.5645      0.00000
    453       7.5739      0.00000
    454       7.6330      0.00000
    455       7.6547      0.00000
    456       7.6787      0.00000
    457       7.6964      0.00000
    458       7.7279      0.00000
    459       7.7497      0.00000
    460       7.8060      0.00000
    461       7.8112      0.00000
    462       7.8222      0.00000
    463       7.8357      0.00000
    464       7.8751      0.00000
    465       7.9020      0.00000
    466       7.9227      0.00000
    467       7.9503      0.00000
    468       7.9883      0.00000
    469       8.0042      0.00000
    470       8.0138      0.00000
    471       8.0429      0.00000
    472       8.0955      0.00000
    473       8.1177      0.00000
    474       8.1341      0.00000
    475       8.1443      0.00000
    476       8.1758      0.00000
    477       8.2232      0.00000
    478       8.2473      0.00000
    479       8.2812      0.00000
    480       8.2987      0.00000
    481       8.3179      0.00000
    482       8.3511      0.00000
    483       8.3599      0.00000
    484       8.4318      0.00000
    485       8.4561      0.00000
    486       8.4902      0.00000
    487       8.5109      0.00000
    488       8.5138      0.00000
    489       8.5715      0.00000
    490       8.5891      0.00000
    491       8.6223      0.00000
    492       8.6644      0.00000
    493       8.6902      0.00000
    494       8.7153      0.00000
    495       8.7757      0.00000
    496       8.8059      0.00000
    497       8.8198      0.00000
    498       8.8497      0.00000
    499       8.8725      0.00000
    500       8.9431      0.00000
    501       8.9600      0.00000
    502       9.0084      0.00000
    503       9.0190      0.00000
    504       9.0360      0.00000
    505       9.0733      0.00000
    506       9.1538      0.00000
    507       9.1819      0.00000
    508       9.1935      0.00000
    509       9.2198      0.00000
    510       9.2496      0.00000
    511       9.2846      0.00000
    512       9.2882      0.00000
    513       9.3528      0.00000
    514       9.3610      0.00000
    515       9.4058      0.00000
    516       9.4579      0.00000
    517       9.5001      0.00000
    518       9.5277      0.00000
    519       9.5429      0.00000
    520       9.5919      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
-79.952  15.949 -16.238   0.007  -0.001  -0.001   0.007  -0.002
 15.949   3.733  -6.564  -0.002   0.007  -0.007  -0.003   0.008
-16.238  -6.564  15.494   0.003  -0.009   0.008  -0.003  -0.001
  0.007  -0.002   0.003 -72.876   0.027   0.030 -63.544   0.023
 -0.001   0.007  -0.009   0.027 -72.865  -0.009   0.023 -63.533
 -0.001  -0.007   0.008   0.030  -0.009 -72.867   0.025  -0.009
  0.007  -0.003  -0.003 -63.544   0.023   0.025 -55.460   0.019
 -0.002   0.008  -0.001   0.023 -63.533  -0.009   0.019 -55.450
 -0.001  -0.007   0.005   0.025  -0.009 -63.536   0.022  -0.008
  0.016   0.004  -0.030   8.797   0.017   0.013   5.199   0.014
 -0.035  -0.016   0.057   0.017   8.796   0.001   0.014   5.192
  0.025   0.014  -0.029   0.013   0.001   8.802   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.010   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.000  -0.003  -0.010
 -0.014  -0.003  -0.041  -0.002   0.005  -0.011  -0.002   0.002
  0.007   0.000   0.030  -0.009  -0.001   0.002  -0.007   0.001
 -0.031   0.003   0.008  -0.001  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.009
 -0.001  -0.000  -0.004   0.007   0.012  -0.000   0.007   0.014
 -0.018  -0.010   0.085  -0.002  -0.019   0.030  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.017   0.011   0.007
  0.026   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.016   0.003
 -0.002  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.035   0.037  -0.015   0.004   0.032  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.013  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.024  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.017  -0.005   0.021  -0.015
 -0.004  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.020
  0.002   0.005   0.002  -0.000   0.011   0.024  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.026   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.011   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.921  15.910 -16.235   0.009   0.014  -0.023   0.008   0.013
 15.910   3.754  -6.502  -0.004  -0.001   0.006  -0.004  -0.001
-16.235  -6.502  15.865   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.763   0.010   0.020 -63.458   0.010
  0.014  -0.001   0.031   0.010 -72.761   0.008   0.010 -63.449
 -0.023   0.006  -0.038   0.020   0.008 -72.773   0.016  -0.004
  0.008  -0.004  -0.001 -63.458   0.010   0.016 -55.392   0.009
  0.013  -0.001   0.019   0.010 -63.449  -0.004   0.009 -55.378
 -0.022   0.006  -0.021   0.016  -0.004 -63.452   0.013  -0.012
  0.016   0.004  -0.012   8.899  -0.004   0.012   5.304  -0.006
  0.012  -0.001  -0.028  -0.004   8.823   0.109  -0.006   5.219
 -0.033  -0.005   0.051   0.012   0.109   8.758   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.008  -0.002
  0.011   0.003  -0.006  -0.010   0.016  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.012  -0.003  -0.002  -0.012
 -0.000  -0.056   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.000   0.037  -0.044  -0.010   0.010  -0.013  -0.008   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.009   0.007  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.012
 -0.001  -0.001  -0.004   0.006   0.005  -0.001   0.005   0.003
 -0.087   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.012  -0.007   0.013   0.011  -0.004
  0.023   0.004  -0.001  -0.034   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.001   0.017   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.022
  0.166   0.073  -0.038   0.002  -0.045   0.033   0.003  -0.043
 -0.108  -0.047   0.025  -0.010   0.008  -0.038  -0.011   0.007
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.001  -0.025
  0.003   0.003   0.006  -0.002   0.033  -0.047  -0.002   0.023
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.008  -0.004  -0.009  -0.017  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.005   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.068   0.094   0.004  -0.072
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.032
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.104  -0.001  -0.118   0.138  -0.019   0.127  -0.148   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.272
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.012   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.138  -0.002   0.011   2.373  -0.419  -0.012  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.043
 -0.001  -0.019   0.002  -0.025  -0.419   2.565   0.027   0.447  -0.620  -0.000  -0.011   0.017  -0.012  -0.017  -0.012   0.110
 -0.001   0.127   0.000  -0.055  -0.012   0.027   0.079   0.012  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.034
 -0.000  -0.148   0.002  -0.012  -0.414   0.447   0.012   0.462  -0.476  -0.000  -0.012   0.012   0.036  -0.008  -0.006   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.620  -0.029  -0.476   0.682   0.001   0.012  -0.017   0.012   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.012  -0.058   0.036   0.012   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.006   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.272  -0.000  -0.032  -0.043   0.110   0.034   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.911
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.052  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.061
  0.000  -0.007  -0.000   0.006   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.608  -0.001  -0.057   0.334  -0.332   0.061  -0.364   0.363  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.236
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.057   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.043   0.048   0.008   0.007
  0.000   0.334  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.122
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.125
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.364   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.363  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.136
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.043  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.236   0.002   0.007  -0.122   0.125  -0.007   0.133  -0.136   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.074
  0.001   0.161  -0.001   0.006   0.051  -0.103  -0.006  -0.055   0.112   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.006  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2650: real time      0.2656
    STRESS:  cpu time      2.8189: real time      2.8261
    FORCOR:  cpu time      0.4274: real time      0.4289
    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   986.48632   986.48632   986.48632
  Ewald   -1610.31392  -445.97210 -3375.27985 -1656.84277 -2190.65676 -2484.87265
  Hartree 21403.20314 22707.32859 20024.50797 -1518.32756 -1990.18965 -2286.80808
  E(xc)   -4580.63005 -4580.13193 -4579.59471    -0.08489     0.01238    -0.24249
  Local  -35163.25866-37649.15256-32030.06649  3172.22837  4182.17005  4764.11038
  n-local   437.89519   425.73433   418.73957    -0.26218    -0.23762     3.79313
  augment  3756.30961  3760.84297  3760.21220     0.48279    -0.11977     1.10228
  Kinetic 14771.17312 14795.72626 14795.71155     2.81163    -0.99699     2.91412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86475     0.86188     0.71656     0.00539    -0.01835    -0.00332
  in kB       0.59709     0.59511     0.49477     0.00372    -0.01267    -0.00229
  external pressure =        0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.40
      direct lattice vectors                 reciprocal lattice vectors
    13.620183004  0.041648986  0.084893830     0.073293217  0.041899608 -0.000142583
    -6.773315649 11.847855352 -0.123403385    -0.000261732  0.084260636  0.000653322
     0.091395947 -0.111023346 14.355587531    -0.000435680  0.000476541  0.069665747

  length of vectors
    13.620511248 13.647882975 14.356307770     0.084424482  0.084263576  0.069668739


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.338E+01 -.350E+01 0.624E+01
   0.358E+03 -.802E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.232E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.792E+01 0.187E+00 0.250E+01
   -.152E+03 -.275E+03 0.255E+03   0.151E+03 0.277E+03 -.253E+03   0.106E+01 -.201E+01 -.137E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.385E+02   -.123E+01 0.250E+01 0.204E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.810E+00 -.686E+00 -.648E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.690E+01 -.164E+01 0.255E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.371E+00
   -.166E+03 -.514E+02 -.315E+01   0.172E+03 0.465E+02 0.638E+01   -.584E+01 0.491E+01 -.323E+01
   -.189E+03 -.432E+01 0.761E+02   0.193E+03 0.519E+01 -.817E+02   -.412E+01 -.871E+00 0.565E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.862E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.548E+00 0.640E+01
   0.213E+03 0.962E+02 -.177E+03   -.216E+03 -.984E+02 0.182E+03   0.339E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.968E+00 0.142E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.201E+01
   0.246E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.134E+03   -.827E+01 0.443E-01 0.368E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.280E+01 -.431E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.859E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.116E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.853E+02   -.196E+03 0.481E+02 -.923E+02   0.368E+01 -.642E+01 0.702E+01
   -.454E+02 -.328E+03 -.129E+03   0.373E+02 0.328E+03 0.134E+03   0.804E+01 -.421E+00 -.417E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.689E+01 -.554E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.432E+00 0.410E+00
   0.154E+03 0.237E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.645E+00 -.384E+01 0.631E+00
   0.816E+02 0.726E+02 -.597E+02   -.786E+02 -.773E+02 0.577E+02   -.309E+01 0.499E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.927E+00 0.401E+01
   0.106E+03 -.686E+02 0.107E+03   -.106E+03 0.691E+02 -.106E+03   0.568E-01 -.488E+00 -.162E+01
   0.923E+02 -.792E+02 0.548E+02   -.920E+02 0.784E+02 -.609E+02   -.403E+00 0.869E+00 0.639E+01
   -.811E+02 0.216E+02 -.669E+02   0.813E+02 -.201E+02 0.731E+02   -.267E+00 -.159E+01 -.646E+01
   -.112E+03 0.699E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.640E-01 0.485E+00 0.166E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.235E+01
   0.102E+03 0.965E+02 0.133E+03   -.106E+03 -.970E+02 -.130E+03   0.448E+01 0.505E+00 -.350E+01
   -.990E+02 -.508E+02 0.116E+03   0.961E+02 0.558E+02 -.114E+03   0.305E+01 -.520E+01 -.216E+01
   -.654E+01 0.147E+03 0.101E+03   0.603E+01 -.144E+03 -.104E+03   0.524E+00 -.286E+01 0.324E+01
   -.133E+03 -.376E+02 0.504E+02   0.133E+03 0.338E+02 -.495E+02   0.881E+00 0.392E+01 -.903E+00
   0.584E+02 -.712E+02 0.123E+03   -.614E+02 0.675E+02 -.121E+03   0.312E+01 0.377E+01 -.241E+01
   0.138E+02 -.141E+03 -.121E+03   -.134E+02 0.138E+03 0.125E+03   -.492E+00 0.313E+01 -.352E+01
   -.175E+03 0.296E+02 -.236E+03   0.188E+03 -.638E+02 0.243E+03   -.138E+02 0.343E+02 -.704E+01
   -.198E+03 0.235E+03 -.115E+03   0.216E+03 -.251E+03 0.112E+03   -.181E+02 0.158E+02 0.237E+01
   0.142E+03 -.175E+03 -.267E+03   -.121E+03 0.187E+03 0.289E+03   -.203E+02 -.117E+02 -.219E+02
   -.635E+02 -.140E+03 0.284E+03   0.876E+02 0.135E+03 -.301E+03   -.242E+02 0.591E+01 0.171E+02
   0.234E+03 0.292E+02 0.353E+03   -.237E+03 -.177E+02 -.379E+03   0.379E+01 -.117E+02 0.269E+02
   -.735E+01 -.113E+03 -.257E+03   0.333E+02 0.125E+03 0.276E+03   -.260E+02 -.126E+02 -.192E+02
   -.144E+03 -.123E+03 0.291E+03   0.171E+03 0.111E+03 -.304E+03   -.272E+02 0.124E+02 0.133E+02
   0.332E+02 -.521E+02 -.166E+03   -.419E+02 0.566E+02 0.170E+03   0.872E+01 -.448E+01 -.348E+01
   0.194E+03 -.735E+01 0.208E+03   -.208E+03 0.413E+02 -.215E+03   0.144E+02 -.340E+02 0.696E+01
   0.187E+03 -.226E+03 0.108E+03   -.205E+03 0.242E+03 -.105E+03   0.177E+02 -.158E+02 -.249E+01
   -.230E+03 -.101E+03 -.184E+03   0.236E+03 0.889E+02 0.206E+03   -.537E+01 0.126E+02 -.224E+02
   -.558E+02 -.103E+03 0.237E+03   0.748E+02 0.863E+02 -.259E+03   -.190E+02 0.171E+02 0.223E+02
   0.619E+02 0.733E+02 -.263E+03   -.807E+02 -.554E+02 0.285E+03   0.188E+02 -.180E+02 -.223E+02
   -.254E+02 0.139E+03 0.304E+03   -.845E+00 -.151E+03 -.322E+03   0.264E+02 0.128E+02 0.174E+02
   0.560E+02 0.132E+03 -.242E+03   -.805E+02 -.126E+03 0.259E+03   0.246E+02 -.589E+01 -.163E+02
   0.318E+02 0.722E+02 0.147E+03   -.251E+02 -.761E+02 -.153E+03   -.674E+01 0.393E+01 0.644E+01
   0.154E+03 0.126E+03 -.314E+03   -.181E+03 -.114E+03 0.326E+03   0.273E+02 -.124E+02 -.128E+02
   -.871E+02 0.151E+03 0.226E+03   0.661E+02 -.165E+03 -.245E+03   0.211E+02 0.144E+02 0.196E+02
   -.143E+03 -.215E+03 0.284E+02   0.129E+03 0.234E+03 -.169E+02   0.141E+02 -.196E+02 -.116E+02
   -.990E+02 -.625E+02 -.219E+03   0.977E+02 0.621E+02 0.232E+03   0.128E+01 0.425E+00 -.137E+02
   0.430E+03 -.734E+02 0.179E+03   -.459E+03 0.591E+02 -.184E+03   0.291E+02 0.143E+02 0.433E+01
   -.915E+02 0.329E+03 0.990E+01   0.114E+03 -.342E+03 0.462E+01   -.230E+02 0.130E+02 -.146E+02
   -.355E+03 -.318E+03 0.799E+02   0.365E+03 0.347E+03 -.719E+02   -.100E+02 -.291E+02 -.801E+01
   0.360E+03 0.253E+02 0.824E+02   -.387E+03 -.454E+02 -.724E+02   0.274E+02 0.202E+02 -.992E+01
   -.255E+03 0.216E+03 0.162E+03   0.293E+03 -.226E+03 -.166E+03   -.376E+02 0.986E+01 0.440E+01
   0.453E+03 0.473E+02 -.137E+03   -.475E+03 -.514E+02 0.145E+03   0.226E+02 0.414E+01 -.833E+01
   -.143E+02 0.366E+03 -.174E+03   0.319E+02 -.381E+03 0.201E+03   -.176E+02 0.152E+02 -.266E+02
   0.987E+02 -.329E+03 0.850E+01   -.123E+03 0.342E+03 -.220E+02   0.239E+02 -.128E+02 0.136E+02
   -.151E+03 -.632E+02 -.670E+02   0.164E+03 0.668E+02 0.619E+02   -.135E+02 -.361E+01 0.506E+01
   0.242E+03 -.296E+03 -.166E+03   -.278E+03 0.308E+03 0.167E+03   0.366E+02 -.114E+02 -.112E+01
   0.111E+02 -.354E+03 0.155E+03   -.288E+02 0.370E+03 -.180E+03   0.178E+02 -.156E+02 0.258E+02
   -.401E+03 0.749E+02 -.190E+03   0.429E+03 -.606E+02 0.193E+03   -.279E+02 -.143E+02 -.323E+01
   -.375E+03 0.257E+02 -.107E+02   0.402E+03 -.609E+01 -.102E+01   -.270E+02 -.197E+02 0.117E+02
   0.361E+03 0.289E+03 -.169E+01   -.367E+03 -.320E+03 0.189E+00   0.685E+01 0.311E+02 0.151E+01
   0.149E+03 0.214E+03 -.361E+02   -.135E+03 -.233E+03 0.234E+02   -.136E+02 0.189E+02 0.127E+02
   0.808E+02 0.120E+03 0.177E+03   -.790E+02 -.120E+03 -.190E+03   -.181E+01 -.292E-01 0.131E+02
   0.104E+03 -.320E+03 -.272E+03   -.840E+02 0.341E+03 0.285E+03   -.201E+02 -.217E+02 -.126E+02
   -.102E+03 -.280E+03 -.395E+03   0.107E+03 0.293E+03 0.416E+03   -.525E+01 -.130E+02 -.209E+02
   0.224E+03 0.155E+03 -.289E+03   -.250E+03 -.141E+03 0.310E+03   0.259E+02 -.137E+02 -.210E+02
   0.258E+02 0.159E+03 0.377E+03   -.500E+02 -.166E+03 -.404E+03   0.243E+02 0.717E+01 0.272E+02
   -.148E+02 -.233E+03 0.405E+03   0.192E+02 0.231E+03 -.434E+03   -.443E+01 0.181E+01 0.298E+02
   -.483E+01 0.244E+03 -.278E+03   0.103E+01 -.243E+03 0.308E+03   0.383E+01 -.176E+01 -.301E+02
   -.991E+02 0.310E+03 0.239E+03   0.790E+02 -.331E+03 -.251E+03   0.202E+02 0.217E+02 0.122E+02
   0.197E+03 -.397E+02 -.408E+03   -.203E+03 0.485E+02 0.428E+03   0.637E+01 -.876E+01 -.201E+02
   -.149E+03 0.134E+03 0.315E+03   0.157E+03 -.144E+03 -.335E+03   -.822E+01 0.973E+01 0.201E+02
   -.224E+03 -.168E+03 0.273E+03   0.251E+03 0.155E+03 -.294E+03   -.264E+02 0.132E+02 0.209E+02
   -.120E+02 -.183E+03 -.299E+03   0.367E+02 0.188E+03 0.325E+03   -.248E+02 -.563E+01 -.255E+02
   0.778E+02 0.292E+03 0.394E+03   -.829E+02 -.303E+03 -.416E+03   0.510E+01 0.119E+02 0.221E+02
   0.234E+03 -.320E+02 0.305E+03   -.231E+03 0.568E+02 -.321E+03   -.244E+01 -.249E+02 0.161E+02
   -.999E+02 -.931E+02 -.340E+03   0.932E+02 0.724E+02 0.364E+03   0.666E+01 0.207E+02 -.236E+02
   0.153E+03 -.209E+02 0.251E+03   -.146E+03 0.430E+02 -.269E+03   -.784E+01 -.222E+02 0.179E+02
   0.138E+03 0.125E+03 0.365E+03   -.129E+03 -.120E+03 -.387E+03   -.905E+01 -.512E+01 0.224E+02
   -.120E+03 -.106E+03 -.388E+03   0.111E+03 0.100E+03 0.410E+03   0.948E+01 0.616E+01 -.220E+02
   -.249E+03 0.504E+02 -.267E+03   0.247E+03 -.753E+02 0.283E+03   0.218E+01 0.250E+02 -.158E+02
   0.310E+03 -.326E+03 -.155E+03   -.332E+03 0.346E+03 0.146E+03   0.224E+02 -.208E+02 0.809E+01
   0.149E+03 -.369E+03 0.751E+02   -.155E+03 0.390E+03 -.782E+02   0.620E+01 -.208E+02 0.311E+01
   0.147E+03 0.241E+03 -.192E+02   -.147E+03 -.253E+03 -.284E+01   -.221E-01 0.119E+02 0.221E+02
   -.194E+03 -.615E+02 -.156E+03   0.196E+03 0.595E+02 0.152E+03   -.256E+01 0.204E+01 0.429E+01
   0.146E+03 0.206E+03 -.758E+02   -.155E+03 -.209E+03 0.510E+02   0.934E+01 0.230E+01 0.248E+02
   0.307E+03 0.311E+03 0.758E+02   -.324E+03 -.324E+03 -.852E+02   0.164E+02 0.130E+02 0.941E+01
   -.314E+03 0.513E+02 -.129E+03   0.336E+03 -.513E+02 0.106E+03   -.227E+02 0.740E-02 0.227E+02
   -.384E+03 -.479E+02 -.471E+02   0.406E+03 0.549E+02 0.234E+02   -.224E+02 -.696E+01 0.238E+02
   0.802E+02 -.254E+03 -.387E+02   -.869E+02 0.265E+03 0.115E+02   0.668E+01 -.110E+02 0.273E+02
   0.375E+03 0.541E+02 0.635E+02   -.397E+03 -.615E+02 -.397E+02   0.218E+02 0.739E+01 -.239E+02
   0.609E+02 0.120E+03 0.123E+03   -.595E+02 -.123E+03 -.950E+02   -.139E+01 0.323E+01 -.277E+02
   0.264E+03 0.232E+02 0.196E+03   -.274E+03 -.257E+02 -.191E+03   0.105E+02 0.243E+01 -.535E+01
   0.311E+03 -.325E+02 0.790E+02   -.333E+03 0.332E+02 -.556E+02   0.217E+02 -.660E+00 -.235E+02
   -.312E+03 0.332E+03 0.114E+03   0.336E+03 -.353E+03 -.105E+03   -.239E+02 0.207E+02 -.850E+01
   -.152E+03 0.436E+03 -.494E+02   0.157E+03 -.457E+03 0.526E+02   -.462E+01 0.213E+02 -.323E+01
   -.173E+03 -.199E+03 0.112E+03   0.185E+03 0.202E+03 -.876E+02   -.114E+02 -.286E+01 -.246E+02
   -.266E+03 -.332E+03 -.179E+03   0.281E+03 0.347E+03 0.189E+03   -.152E+02 -.143E+02 -.103E+02
   -.137E+03 -.267E+03 0.395E+02   0.139E+03 0.281E+03 -.176E+02   -.232E+01 -.142E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.151E+02 0.653E+01 0.665E+00   0.176E-11 0.114E-12 0.867E-12   0.151E+02 -.669E+01 -.404E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12151      3.60481     10.62203        -0.008018     -0.008944      0.005630
     -1.23410      2.60802     12.70833         0.013365     -0.007079     -0.003314
      8.17460      9.17166      1.53225        -0.010615      0.007680      0.000975
      3.04041      7.83664      7.86414        -0.006635     -0.000213     -0.000634
      3.87539      3.91886      6.45296         0.000953      0.006327      0.014528
     -1.18625     10.43769     11.16745         0.008172      0.004133      0.013095
      4.95201      9.10476      1.39319        -0.001165      0.000220     -0.000957
      8.11633      1.35081      3.10391        -0.005441      0.000025     -0.010919
      1.97575      2.64579     12.84763         0.011465     -0.001030     -0.008715
     -3.61955     11.63002     12.90990         0.001612      0.001442     -0.001173
      5.44756      8.95104     12.68546        -0.001610      0.000318     -0.006984
      1.50055      2.83510      1.56397         0.000135      0.000830      0.007132
     10.56919      0.13766      1.38570        -0.000768      0.000712     -0.001350
     -1.46819      5.22306      7.88784         0.001008     -0.001985     -0.005245
      9.65791      3.95615      3.23513        -0.000897     -0.000120     -0.006619
      5.11471      1.16740      3.25439        -0.001844     -0.001470     -0.005735
      1.74198      5.17657     11.10424         0.003190     -0.002407      0.002897
      8.41603      1.13604      6.18088        -0.000635     -0.002581     -0.003082
     -1.48644     10.64554      8.08621        -0.002197      0.001061     -0.005341
      5.21716      6.65635      3.18990        -0.001741      0.000478     -0.001231
      1.82644     10.63066     11.00632        -0.001853      0.002405      0.006310
     -2.70055      7.83123     11.03544         0.002611      0.002397      0.001789
      8.41177      6.55193      6.38102        -0.001668     -0.001092      0.005132
     -1.35254      5.09175     11.09117         0.002521      0.004766      0.006516
      5.34626      1.31037      6.48199        -0.000112      0.001069      0.005709
      5.34690      6.61355      6.42753         0.004275      0.000312      0.005316
     -3.01604      7.89575      7.96011         0.003796     -0.005811     -0.005007
      3.65034      3.91357      3.29798        -0.003091      0.005621     -0.000945
      3.25556      7.87196     11.03239        -0.003411      0.005293      0.006423
      9.96202      3.87531      6.30743         0.000598      0.002649     -0.002159
      2.72861      0.00162      1.82243         0.000197      0.005408      0.009139
      1.56894      5.19999      7.84704        -0.006243     -0.000354      0.000297
      1.60690     10.46288      7.78691        -0.008719     -0.002128      0.003426
     -5.07585      9.00217     12.85271        -0.004567      0.004528     -0.007398
      8.32037      6.69733      3.19752        -0.005072     -0.003894     -0.006460
      4.21389     11.78015     12.45334        -0.000077     -0.000273     -0.012691
     12.02547      2.78306      1.40859         0.004107      0.001231      0.004933
     11.94513      1.27917      1.54463         0.001652     -0.014178      0.010425
     -1.30985      8.81027     11.01028         0.002087     -0.004914      0.008606
      0.06698      5.35545     11.57829         0.020034      0.003605      0.013266
     -1.95478      6.85011      7.55533         0.001742     -0.004151     -0.021009
      2.16261      6.55800      7.34505        -0.008852     -0.010561     -0.010876
      6.80389      1.53413      6.82467         0.012626     -0.001031      0.007115
      5.19888     10.63849     12.22221         0.006182     -0.002418     -0.008574
      6.60901      9.22856      1.54454        -0.014218      0.010112      0.001341
     -5.00442     10.51073     12.73080        -0.002897      0.015380     -0.009534
      8.26725      2.97595      3.26624         0.000361      0.000742      0.005000
      4.77963      5.21951      6.83532         0.000989     -0.010358      0.017477
      4.45402      2.74102      2.80766        -0.000903     -0.008087     -0.008448
      2.46831      9.06320     11.50102         0.006398     -0.010998      0.010877
      0.14218     10.23392      7.48080        -0.010939      0.001525     -0.012567
      8.89379      4.91996      6.69178        -0.000287     -0.002251      0.012576
      0.33908      2.55625     12.63429         0.018013     -0.005488     -0.003002
      1.74550      1.15095      2.02979        -0.000306      0.002692      0.012096
      6.89419      6.38464      2.77310        -0.010068     -0.004798     -0.010532
     10.99935      3.54089      2.20747         0.003076      0.003102      0.001975
     -2.25685     10.91785     12.24482        -0.002131      0.005530      0.009144
     -1.84715      3.74901     11.70866         0.001619      0.001381     -0.006818
     11.19934      4.07879      7.18327         0.003537     -0.012084      0.007249
      4.51481      7.67491      7.19972         0.007266      0.003732      0.005495
      4.73697      0.13525      7.20309        -0.008169     -0.005826      0.010588
      4.71839      7.97111     11.39691         0.002766     -0.008016     -0.001950
      4.49865      7.93909      2.39057        -0.005168      0.002383      0.000716
      3.84860      0.02698      2.84725         0.002358     -0.006080      0.003232
     -4.27048      7.69092      7.11160        -0.000909      0.008998     -0.001177
      2.47952      3.79728     11.79959         0.030387     -0.003918     -0.021299
      2.21486      3.84566      2.82658        -0.011613      0.007983      0.007123
      3.08416     11.76635     11.43850         0.006994      0.009552      0.001646
      8.77742      8.03225      2.53952        -0.000387     -0.001828     -0.000534
      2.20373     11.62180      7.03224         0.006009      0.012637     -0.010148
      2.44360      4.08704      7.21329        -0.001065     -0.006841      0.010066
     -4.05575      8.25890     12.03396        -0.002302      0.002830     -0.005395
      9.20558      0.85259      2.05223        -0.003042      0.003012     -0.010406
     -0.19823      3.22782      1.66074         0.003554     -0.000451      0.004728
      0.29383     10.86481     11.63650        -0.008899      0.003348      0.012322
     -2.30097      6.17688     11.53013        -0.004503      0.001970      0.013788
      0.18614      5.05960      7.28409         0.001122     -0.007797     -0.003904
      2.37374      9.16492      7.26946        -0.008173      0.008169     -0.012201
      4.57310      2.59467      7.00647         0.002510      0.000661      0.014516
      7.14769      8.55654     12.60554        -0.005084      0.001422     -0.009621
      4.33067     10.48904      1.84879        -0.008039      0.001649      0.003159
      2.64134      1.28185     12.41122         0.006884      0.013098     -0.010440
      9.27610      5.61821      2.75676         0.000231     -0.005981     -0.018888
      6.75000      6.70898      6.93917         0.004811      0.004877      0.009915
      6.63919      0.95306      2.59510        -0.001660      0.007482     -0.011903
     -2.48228      9.28052      7.66073         0.006106      0.006525     -0.006531
      2.62849      6.59608     11.53196        -0.007602     -0.015006      0.017581
      4.30573      5.20913      2.91796         0.002081      0.005718     -0.009587
     11.77624      1.24886     12.27393         0.008130     -0.002814     -0.011704
     -4.83247     10.53199      1.98204        -0.003704      0.004851      0.007117
      9.42815      2.48878      6.59728        -0.005338     -0.012481     -0.007029
     11.81406      3.04874     14.26005         0.000482     -0.003834      0.007466
     -1.48416     11.08835      9.70923        -0.000910      0.003939     -0.002163
     -1.37893      4.89243      9.58245         0.004970      0.006525     -0.004881
      3.18545      7.81960      9.44867        -0.015140     -0.009897      0.012209
      5.08217      1.23719      5.00370         0.000639     -0.000784      0.000621
      4.76754      8.62744     14.20740        -0.002930     -0.002968      0.001416
     -3.48438     11.82487      0.30282        -0.002932      0.001617     -0.003715
     10.36364      4.06705      4.85141         0.002477      0.010388     -0.001410
      5.17595      6.84008      4.96028        -0.001703     -0.001052     -0.000212
     -3.39408      7.69951      9.42055         0.009668     -0.007107     -0.001609
      1.64177      5.13785      9.33677        -0.003001      0.004941      0.010093
      3.58364      3.87483      4.88182         0.002552      0.006098      0.004540
     10.44841     -0.03042     13.97987         0.005213      0.002584      0.006767
     -4.83291      8.73343     -0.00797        -0.003139      0.004394     -0.005679
      8.36762      0.68632      4.56204        -0.004734     -0.014712      0.002363
      1.90870     10.55227      9.25760        -0.011472     -0.001599     -0.017581
      2.13831      3.17311      0.01706         0.005857      0.000102     -0.005017
      8.38683      6.93683      4.69836        -0.000787     -0.004774     -0.001557
 -----------------------------------------------------------------------------------
    total drift:                                0.097385     -0.165307      0.261333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04510277 eV

  energy  without entropy=    -1007.04510277  energy(sigma->0) =    -1007.04510277
 


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


    POTLOK:  cpu time      2.3297: real time      2.3353


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


 stress matrix after NEB project (eV)
      0.86475      0.00460     -0.00332
      0.00539      0.86188     -0.01634
     -0.00288     -0.01835      0.71656
  FORCES: max atom, RMS     0.037314    0.012432
  FORCE total and by dimension    0.129792    0.030387
  Stress total and by dimension    1.415895    0.864750


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


    WAVPRE:  cpu time     11.7106: real time     12.2737
    FEWALD:  cpu time      0.0017: real time      0.0019
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      46397.48 KBytes
  max/ min on nodes  :       1788.38       1034.74

    ORTHCH:  cpu time      0.1736: real time      0.1741
    POTLOK:  cpu time      2.3510: real time      2.3567
    EDDIAG:  cpu time      0.4869: real time      0.4881
     LOOP+:  cpu time     50.6050: real time     51.2748


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




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


    TRIAL :  cpu time      2.7755: real time      2.7826
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7847: real time      2.7917

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5613695E-03  (-0.8380049E-02)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716245 magnetization       0.0542146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64123.17379888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25022037
  PAW double counting   =     84603.14947093   -92037.27970167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.85595578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04566389 eV

  energy without entropy =    -1007.04566389  energy(sigma->0) =    -1007.04566389


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




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


    TRIAL :  cpu time      3.3994: real time      3.4080
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4006: real time      3.4094

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.6558953E-03  (-0.6558959E-03)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716245 magnetization       0.0542146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64123.17379888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25022037
  PAW double counting   =     84603.14947093   -92037.27970167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.85661167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04631979 eV

  energy without entropy =    -1007.04631979  energy(sigma->0) =    -1007.04631979


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




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


    TRIAL :  cpu time      3.1411: real time      3.1491
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1421: real time      3.1505

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.3541799E-04  (-0.3541741E-04)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716245 magnetization       0.0542146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64123.17379888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25022037
  PAW double counting   =     84603.14947093   -92037.27970167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.85664709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04635521 eV

  energy without entropy =    -1007.04635521  energy(sigma->0) =    -1007.04635521


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




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


    TRIAL :  cpu time      2.2069: real time      2.2123
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.2084: real time      2.2139

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.3955385E-05  (-0.3954893E-05)
 number of electron     771.0000146 magnetization       1.0000000
 augmentation part      164.2716245 magnetization       0.0542146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64123.17379888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25022037
  PAW double counting   =     84603.14947093   -92037.27970167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.85665105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04635916 eV

  energy without entropy =    -1007.04635916  energy(sigma->0) =    -1007.04635916


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




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


    TRIAL :  cpu time      1.9041: real time      1.9090
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      2.0588: real time      2.0642

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.9798678E-06  (-0.9814960E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2503986 magnetization       0.0539657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64123.17379888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25022037
  PAW double counting   =     84603.14947093   -92037.27970167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.85665203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04636014 eV

  energy without entropy =    -1007.04636014  energy(sigma->0) =    -1007.04636014


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




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


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.7817: real time      1.7860
    TRIAL :  cpu time      2.0066: real time      2.0120
    CORREC:  cpu time     13.0958: real time     13.1288
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     17.4967: real time     17.5411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2257290E-02  (-0.1553428E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2503553 magnetization       0.0539648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.86890330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16739370
  PAW double counting   =     84561.88757752   -91994.41285787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21777.68141403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04410285 eV

  energy without entropy =    -1007.04410285  energy(sigma->0) =    -1007.04410285


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




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


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8636: real time      1.8681
    TRIAL :  cpu time      1.9181: real time      1.9232
    CORREC:  cpu time     12.9229: real time     12.9553
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time     17.3208: real time     17.3644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6330723E-05  (-0.1671273E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2502820 magnetization       0.0539637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.84379056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16599140
  PAW double counting   =     84561.90599216   -91994.42840889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21777.70799442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04410918 eV

  energy without entropy =    -1007.04410918  energy(sigma->0) =    -1007.04410918


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8486: real time      1.8531
    TRIAL :  cpu time      1.8458: real time      1.8508
    CORREC:  cpu time     12.9279: real time     12.9611
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time     17.2540: real time     17.2985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037397E-04  (-0.1823746E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2501605 magnetization       0.0539622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.80198277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16362181
  PAW double counting   =     84561.94061019   -91994.45880209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21777.75166783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04411956 eV

  energy without entropy =    -1007.04411956  energy(sigma->0) =    -1007.04411956


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




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


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8396: real time      1.8440
    TRIAL :  cpu time      1.8695: real time      1.8744
    CORREC:  cpu time     12.8242: real time     12.8565
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     17.1476: real time     17.1911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671807E-04  (-0.2065809E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2499663 magnetization       0.0539607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.73304977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15963840
  PAW double counting   =     84562.00630575   -91994.51877324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21777.82235854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04413628 eV

  energy without entropy =    -1007.04413628  energy(sigma->0) =    -1007.04413628


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




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


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.8646: real time      1.8691
    TRIAL :  cpu time      1.8331: real time      1.8386
    CORREC:  cpu time     12.8105: real time     12.8424
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     17.1437: real time     17.1875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2637191E-04  (-0.2546335E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2496708 magnetization       0.0539597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.62121965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.15300709
  PAW double counting   =     84562.13184075   -91994.63787905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21777.93401292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04416265 eV

  energy without entropy =    -1007.04416265  energy(sigma->0) =    -1007.04416265


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8908: real time      1.8954
    TRIAL :  cpu time      1.8116: real time      1.8162
    CORREC:  cpu time     12.7906: real time     12.8223
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time     17.1093: real time     17.1520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4074852E-04  (-0.3328278E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2492412 magnetization       0.0539613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.44411214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14213361
  PAW double counting   =     84562.37190260   -91994.87418170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.10404690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04420340 eV

  energy without entropy =    -1007.04420340  energy(sigma->0) =    -1007.04420340


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




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


    POTLOK:  cpu time      0.4832: real time      0.4844
    SETDIJ:  cpu time      1.8411: real time      1.8454
    TRIAL :  cpu time      1.8088: real time      1.8133
    CORREC:  cpu time     12.9619: real time     12.9936
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     17.2469: real time     17.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6215954E-04  (-0.4016248E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2486182 magnetization       0.0539724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64137.17193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12465727
  PAW double counting   =     84562.82524895   -91995.33501237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.35132898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04426556 eV

  energy without entropy =    -1007.04426556  energy(sigma->0) =    -1007.04426556


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




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


    POTLOK:  cpu time      0.4606: real time      0.4616
    SETDIJ:  cpu time      1.9518: real time      1.9564
    TRIAL :  cpu time      1.8040: real time      1.8086
    CORREC:  cpu time      3.1936: real time      3.2015
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5619: real time      7.5806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9311480E-04  (-0.5453630E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2478959 magnetization       0.0539874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64136.76495602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09721466
  PAW double counting   =     84563.64610083   -91996.18883279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.69798648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04435867 eV

  energy without entropy =    -1007.04435867  energy(sigma->0) =    -1007.04435867


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8426: real time      1.8470
    TRIAL :  cpu time      1.8259: real time      1.8304
    CORREC:  cpu time      3.2635: real time      3.2715
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5461: real time      7.5649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219279E-04  (-0.4627865E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2470535 magnetization       0.0540008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64136.34471087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06792543
  PAW double counting   =     84564.59613055   -91997.18479292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.04310418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04445086 eV

  energy without entropy =    -1007.04445086  energy(sigma->0) =    -1007.04445086


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




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


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      1.8877: real time      1.8921
    TRIAL :  cpu time      1.8379: real time      1.8425
    CORREC:  cpu time      3.1879: real time      3.1957
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5294: real time      7.5477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7774238E-04  (-0.4201534E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2461264 magnetization       0.0540150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64135.94663853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.04027875
  PAW double counting   =     84565.48197343   -91998.10617784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.37806555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04452861 eV

  energy without entropy =    -1007.04452861  energy(sigma->0) =    -1007.04452861


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




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


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      1.8176: real time      1.8222
    CORREC:  cpu time      3.2618: real time      3.2697
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.5516: real time      7.5704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7029460E-04  (-0.3713934E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2451714 magnetization       0.0540304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64135.54960887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01264341
  PAW double counting   =     84566.36819587   -91999.02468328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.71524716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04459890 eV

  energy without entropy =    -1007.04459890  energy(sigma->0) =    -1007.04459890


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




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


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8935: real time      1.8980
    TRIAL :  cpu time      1.8046: real time      1.8091
    CORREC:  cpu time      3.2176: real time      3.2255
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5301: real time      7.5489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6193935E-04  (-0.3472732E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2441847 magnetization       0.0540474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64135.16110427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98558360
  PAW double counting   =     84567.23319721   -91999.91846292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21780.04797559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04466084 eV

  energy without entropy =    -1007.04466084  energy(sigma->0) =    -1007.04466084


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8827: real time      1.8871
    TRIAL :  cpu time      1.8755: real time      1.8802
    CORREC:  cpu time      3.2231: real time      3.2310
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5955: real time      7.6141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5790289E-04  (-0.3078819E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2432557 magnetization       0.0540651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64134.75979807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95756631
  PAW double counting   =     84568.13033735   -92000.84442609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21780.39249937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04471874 eV

  energy without entropy =    -1007.04471874  energy(sigma->0) =    -1007.04471874


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




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


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8631: real time      1.8675
    TRIAL :  cpu time      1.8537: real time      1.8584
    CORREC:  cpu time      3.2273: real time      3.2352
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5607: real time      7.5797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109233E-04  (-0.2897446E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2423953 magnetization       0.0540847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64134.36396062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92986026
  PAW double counting   =     84569.02099913   -92001.76346591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21780.73230382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04476983 eV

  energy without entropy =    -1007.04476983  energy(sigma->0) =    -1007.04476983


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.8588: real time      1.8635
    CORREC:  cpu time      3.1768: real time      3.1846
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5004: real time      7.5188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4806115E-04  (-0.2666331E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2417009 magnetization       0.0541057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64133.95204096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90087594
  PAW double counting   =     84569.96571169   -92002.73997179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.08349391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04481790 eV

  energy without entropy =    -1007.04481790  energy(sigma->0) =    -1007.04481790


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




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


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      1.8038: real time      1.8083
    CORREC:  cpu time     12.8592: real time     12.8906
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     17.1306: real time     17.1729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4505739E-04  (-0.5516531E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2412387 magnetization       0.0541292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64133.53189421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87115788
  PAW double counting   =     84570.95203021   -92003.76194008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.43831789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04486295 eV

  energy without entropy =    -1007.04486295  energy(sigma->0) =    -1007.04486295


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8600: real time      1.8644
    TRIAL :  cpu time      1.8789: real time      1.8835
    CORREC:  cpu time      3.2603: real time      3.2682
    CHARGE:  cpu time      0.1663: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.6317: real time      7.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960307E-04  (-0.1584462E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2413086 magnetization       0.0541515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64133.00155912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83314177
  PAW double counting   =     84572.26879127   -92005.13593559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.87345202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04491256 eV

  energy without entropy =    -1007.04491256  energy(sigma->0) =    -1007.04491256


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




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


    POTLOK:  cpu time      0.4829: real time      0.4841
    SETDIJ:  cpu time      1.8572: real time      1.8616
    TRIAL :  cpu time      1.8293: real time      1.8339
    CORREC:  cpu time     12.8489: real time     12.8803
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     17.1697: real time     17.2119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573101E-04  (-0.2368340E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2432830 magnetization       0.0542894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64132.78384926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81766597
  PAW double counting   =     84572.80490917   -92005.69547106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.05228424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04492829 eV

  energy without entropy =    -1007.04492829  energy(sigma->0) =    -1007.04492829


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




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


    POTLOK:  cpu time      0.4667: real time      0.4679
    SETDIJ:  cpu time      1.8769: real time      1.8814
    TRIAL :  cpu time      1.8157: real time      1.8202
    CORREC:  cpu time      3.3031: real time      3.3112
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6157: real time      7.6342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9784471E-04  (-0.1836177E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2443523 magnetization       0.0543005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.74188771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66907835
  PAW double counting   =     84578.25565147   -92011.44821790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.64375148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04502613 eV

  energy without entropy =    -1007.04502613  energy(sigma->0) =    -1007.04502613


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




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


    POTLOK:  cpu time      0.4690: real time      0.4701
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.8115: real time      1.8160
    CORREC:  cpu time      2.7213: real time      2.7277
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.0105: real time      7.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2162920E-04  ( 0.8660918E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2462273 magnetization       0.0542979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.43008901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64571198
  PAW double counting   =     84579.20169734   -92012.46370992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.86275929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04504776 eV

  energy without entropy =    -1007.04504776  energy(sigma->0) =    -1007.04504776


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




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


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8373: real time      1.8417
    TRIAL :  cpu time      1.8087: real time      1.8132
    CORREC:  cpu time      2.7554: real time      2.7619
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0187: real time      7.0356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475330E-04  ( 0.1665940E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2491794 magnetization       0.0543008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.45160669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64619433
  PAW double counting   =     84579.36431500   -92012.67043794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.79763835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04507251 eV

  energy without entropy =    -1007.04507251  energy(sigma->0) =    -1007.04507251


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




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


    POTLOK:  cpu time      0.4654: real time      0.4665
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.8094: real time      1.8139
    CORREC:  cpu time      3.2559: real time      3.2639
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5433: real time      7.5620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3928778E-04  (-0.1772863E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2523407 magnetization       0.0543113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.61481603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65645307
  PAW double counting   =     84579.27666851   -92012.63491321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.59260526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04511180 eV

  energy without entropy =    -1007.04511180  energy(sigma->0) =    -1007.04511180


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




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


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8834: real time      1.8879
    TRIAL :  cpu time      1.8716: real time      1.8763
    CORREC:  cpu time      3.2122: real time      3.2201
    CHARGE:  cpu time      0.1747: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      7.6096: real time      7.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6513816E-05  (-0.3633596E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2524987 magnetization       0.0543079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.96264853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68007302
  PAW double counting   =     84578.73784841   -92012.14609408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.21838523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04510529 eV

  energy without entropy =    -1007.04510529  energy(sigma->0) =    -1007.04510529


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




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


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.8524: real time      1.8567
    TRIAL :  cpu time      1.8084: real time      1.8129
    CORREC:  cpu time      3.1978: real time      3.2057
    CHARGE:  cpu time      0.1781: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      7.5101: real time      7.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3683729E-04  (-0.4202843E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2533285 magnetization       0.0543025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.95581810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68021442
  PAW double counting   =     84578.69558611   -92012.10162543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.22760026
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514213 eV

  energy without entropy =    -1007.04514213  energy(sigma->0) =    -1007.04514213


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




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


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.8911: real time      1.8955
    TRIAL :  cpu time      1.8069: real time      1.8114
    CORREC:  cpu time      3.2483: real time      3.2563
    EDDIAG:  cpu time      0.4811: real time      0.4822
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      8.0614: real time      8.0811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2343775E-05  (-0.4799456E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2534573 magnetization       0.0543040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.05975792
  Ewald energy   TEWEN  =     -5433.47249839
  -Hartree energ DENC   =    -64130.98471564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68286025
  PAW double counting   =     84578.60039937   -92012.02392653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.18386306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514447 eV

  energy without entropy =    -1007.04514447  energy(sigma->0) =    -1007.04514447


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


  average scaling for gradient   0.4910


 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 -86.0695       2 -53.7359       3 -53.6391       4 -55.0070       5 -54.9862
       6 -50.9596       7 -51.6339       8 -50.9532       9 -52.1452      10-104.4892
      11-105.3459      12-105.4707      13-104.3787      14-106.1840      15-105.2204
      16-105.1814      17-106.0639      18-105.2253      19-105.2340      20-105.6815
      21-105.1650      22-105.2029      23-106.1339      24 -85.3959      25 -85.3488
      26 -86.4676      27 -84.8972      28 -85.4776      29 -85.4980      30 -84.9153
      31 -85.0062      32 -86.4867      33 -85.3970      34 -84.9541      35 -85.3418
      36 -84.9376      37 -84.9607      38-124.8390      39-123.2590      40-125.5495
      41-125.3594      42-127.3661      43-125.3485      44-125.0564      45-124.9015
      46-124.8728      47-123.2543      48-127.3350      49-125.3966      50-125.3797
      51-125.4009      52-125.3628      53-125.1652      54-125.1490      55-125.4879
      56-125.1316      57-123.0365      58-126.2049      59-125.3066      60-127.2583
      61-125.2896      62-125.3789      63-123.6529      64-125.0418      65-125.2696
      66-124.8009      67-125.3892      68-124.9840      69-126.1747      70-125.3148
      71-127.2467      72-125.1298      73-122.9852      74-125.1503      75-123.1536
      76-125.2873      77-126.2377      78-126.7095      79-126.6392      80-125.1378
      81-123.2578      82-123.6055      83-125.2577      84-126.2361      85-123.1481
      86-125.0928      87-125.6037      88-125.5523      89-126.0452      90-126.0598
      91-125.1087      92-126.0006      93-123.1693      94-125.6898      95-126.9408
      96-125.4163      97-123.5593      98-124.9487      99-125.0076     100-126.2842
     101-125.0033     102-126.3632     103-126.8658     104-124.8527     105-125.9456
     106-123.1810     107-125.4597     108-123.8789     109-125.6311
 
 
 
 E-fermi :   1.3801     XC(G=0):  -6.6423     alpha+bet : -6.0580

 Fermi energy:         1.3800613984

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9585      1.00000
      2    -140.9380      1.00000
      3    -139.6843      1.00000
      4    -139.5873      1.00000
      5    -138.0800      1.00000
      6    -137.5669      1.00000
      7    -136.8932      1.00000
      8    -136.8873      1.00000
      9    -113.4581      1.00000
     10    -107.0088      1.00000
     11    -106.9581      1.00000
     12    -106.8893      1.00000
     13    -106.5049      1.00000
     14    -106.2961      1.00000
     15    -106.1711      1.00000
     16    -106.0592      1.00000
     17    -106.0478      1.00000
     18    -106.0445      1.00000
     19    -106.0280      1.00000
     20    -106.0024      1.00000
     21    -105.9858      1.00000
     22    -105.3108      1.00000
     23    -105.2004      1.00000
     24     -95.1967      1.00000
     25     -95.1848      1.00000
     26     -95.1809      1.00000
     27     -95.1631      1.00000
     28     -95.1534      1.00000
     29     -95.1344      1.00000
     30     -93.9127      1.00000
     31     -93.9077      1.00000
     32     -93.8842      1.00000
     33     -93.8160      1.00000
     34     -93.8128      1.00000
     35     -93.7832      1.00000
     36     -92.3404      1.00000
     37     -92.2892      1.00000
     38     -92.2600      1.00000
     39     -91.8365      1.00000
     40     -91.7598      1.00000
     41     -91.7526      1.00000
     42     -91.1193      1.00000
     43     -91.1127      1.00000
     44     -91.1051      1.00000
     45     -91.1002      1.00000
     46     -91.0991      1.00000
     47     -91.0925      1.00000
     48     -69.4400      1.00000
     49     -69.3739      1.00000
     50     -69.2795      1.00000
     51     -66.7579      1.00000
     52     -66.7347      1.00000
     53     -66.7203      1.00000
     54     -66.7080      1.00000
     55     -66.6827      1.00000
     56     -66.6704      1.00000
     57     -66.6586      1.00000
     58     -66.6121      1.00000
     59     -66.5841      1.00000
     60     -66.2790      1.00000
     61     -66.2373      1.00000
     62     -66.1835      1.00000
     63     -66.0451      1.00000
     64     -66.0347      1.00000
     65     -65.9935      1.00000
     66     -65.9223      1.00000
     67     -65.9101      1.00000
     68     -65.8655      1.00000
     69     -65.8189      1.00000
     70     -65.8064      1.00000
     71     -65.7969      1.00000
     72     -65.7959      1.00000
     73     -65.7909      1.00000
     74     -65.7857      1.00000
     75     -65.7791      1.00000
     76     -65.7755      1.00000
     77     -65.7698      1.00000
     78     -65.7533      1.00000
     79     -65.7506      1.00000
     80     -65.7452      1.00000
     81     -65.7374      1.00000
     82     -65.7350      1.00000
     83     -65.7314      1.00000
     84     -65.7130      1.00000
     85     -65.6716      1.00000
     86     -65.6543      1.00000
     87     -65.0785      1.00000
     88     -65.0446      1.00000
     89     -64.9949      1.00000
     90     -64.9725      1.00000
     91     -64.9339      1.00000
     92     -64.8804      1.00000
     93     -26.1215      1.00000
     94     -25.7727      1.00000
     95     -25.1296      1.00000
     96     -24.9936      1.00000
     97     -24.8143      1.00000
     98     -24.7872      1.00000
     99     -24.7729      1.00000
    100     -24.7420      1.00000
    101     -24.4556      1.00000
    102     -24.4420      1.00000
    103     -24.2942      1.00000
    104     -24.2620      1.00000
    105     -24.2473      1.00000
    106     -24.2272      1.00000
    107     -24.1432      1.00000
    108     -23.8010      1.00000
    109     -23.6868      1.00000
    110     -23.3515      1.00000
    111     -23.0962      1.00000
    112     -23.0612      1.00000
    113     -23.0207      1.00000
    114     -22.9909      1.00000
    115     -22.9702      1.00000
    116     -22.9301      1.00000
    117     -22.8676      1.00000
    118     -22.7950      1.00000
    119     -22.4321      1.00000
    120     -22.4162      1.00000
    121     -22.3047      1.00000
    122     -22.2626      1.00000
    123     -22.2338      1.00000
    124     -22.2151      1.00000
    125     -22.1729      1.00000
    126     -22.1718      1.00000
    127     -22.1486      1.00000
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    520       9.5835      0.00000
 Fermi energy:         1.3800613984

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9588      1.00000
      2    -140.9380      1.00000
      3    -139.6841      1.00000
      4    -139.5873      1.00000
      5    -138.0790      1.00000
      6    -137.5669      1.00000
      7    -136.8932      1.00000
      8    -136.8874      1.00000
      9    -113.3185      1.00000
     10    -107.0088      1.00000
     11    -106.9581      1.00000
     12    -106.8891      1.00000
     13    -106.5049      1.00000
     14    -106.2960      1.00000
     15    -106.1711      1.00000
     16    -106.0592      1.00000
     17    -106.0478      1.00000
     18    -106.0445      1.00000
     19    -106.0280      1.00000
     20    -106.0024      1.00000
     21    -105.9858      1.00000
     22    -105.3108      1.00000
     23    -105.2004      1.00000
     24     -95.1968      1.00000
     25     -95.1848      1.00000
     26     -95.1809      1.00000
     27     -95.1630      1.00000
     28     -95.1531      1.00000
     29     -95.1343      1.00000
     30     -93.9126      1.00000
     31     -93.9075      1.00000
     32     -93.8842      1.00000
     33     -93.8160      1.00000
     34     -93.8128      1.00000
     35     -93.7832      1.00000
     36     -92.3398      1.00000
     37     -92.2871      1.00000
     38     -92.2590      1.00000
     39     -91.8365      1.00000
     40     -91.7598      1.00000
     41     -91.7526      1.00000
     42     -91.1193      1.00000
     43     -91.1127      1.00000
     44     -91.1051      1.00000
     45     -91.1001      1.00000
     46     -91.0991      1.00000
     47     -91.0925      1.00000
     48     -69.2651      1.00000
     49     -69.2164      1.00000
     50     -69.1633      1.00000
     51     -66.7579      1.00000
     52     -66.7347      1.00000
     53     -66.7203      1.00000
     54     -66.7080      1.00000
     55     -66.6827      1.00000
     56     -66.6704      1.00000
     57     -66.6584      1.00000
     58     -66.6117      1.00000
     59     -66.5839      1.00000
     60     -66.2790      1.00000
     61     -66.2373      1.00000
     62     -66.1835      1.00000
     63     -66.0450      1.00000
     64     -66.0346      1.00000
     65     -65.9934      1.00000
     66     -65.9222      1.00000
     67     -65.9101      1.00000
     68     -65.8655      1.00000
     69     -65.8188      1.00000
     70     -65.8064      1.00000
     71     -65.7969      1.00000
     72     -65.7959      1.00000
     73     -65.7909      1.00000
     74     -65.7857      1.00000
     75     -65.7790      1.00000
     76     -65.7754      1.00000
     77     -65.7698      1.00000
     78     -65.7533      1.00000
     79     -65.7506      1.00000
     80     -65.7452      1.00000
     81     -65.7374      1.00000
     82     -65.7349      1.00000
     83     -65.7314      1.00000
     84     -65.7130      1.00000
     85     -65.6716      1.00000
     86     -65.6543      1.00000
     87     -65.0785      1.00000
     88     -65.0446      1.00000
     89     -64.9949      1.00000
     90     -64.9725      1.00000
     91     -64.9339      1.00000
     92     -64.8804      1.00000
     93     -26.1190      1.00000
     94     -25.7701      1.00000
     95     -25.1280      1.00000
     96     -24.9922      1.00000
     97     -24.8138      1.00000
     98     -24.7864      1.00000
     99     -24.7728      1.00000
    100     -24.7400      1.00000
    101     -24.4555      1.00000
    102     -24.4419      1.00000
    103     -24.2935      1.00000
    104     -24.2607      1.00000
    105     -24.2467      1.00000
    106     -24.2272      1.00000
    107     -24.1432      1.00000
    108     -23.7980      1.00000
    109     -23.6836      1.00000
    110     -23.3483      1.00000
    111     -23.0946      1.00000
    112     -23.0595      1.00000
    113     -23.0153      1.00000
    114     -22.9900      1.00000
    115     -22.9696      1.00000
    116     -22.9299      1.00000
    117     -22.8665      1.00000
    118     -22.7919      1.00000
    119     -22.4305      1.00000
    120     -22.4161      1.00000
    121     -22.3024      1.00000
    122     -22.2622      1.00000
    123     -22.2324      1.00000
    124     -22.2148      1.00000
    125     -22.1717      1.00000
    126     -22.1701      1.00000
    127     -22.1478      1.00000
    128     -22.1294      1.00000
    129     -22.1193      1.00000
    130     -22.1015      1.00000
    131     -22.0494      1.00000
    132     -22.0052      1.00000
    133     -21.9839      1.00000
    134     -21.9457      1.00000
    135     -21.8987      1.00000
    136     -21.8942      1.00000
    137     -21.7910      1.00000
    138     -21.7793      1.00000
    139     -21.7707      1.00000
    140     -21.7608      1.00000
    141     -21.7194      1.00000
    142     -21.6904      1.00000
    143     -21.6856      1.00000
    144     -21.6778      1.00000
    145     -21.6372      1.00000
    146     -21.6151      1.00000
    147     -21.6034      1.00000
    148     -21.5919      1.00000
    149     -21.5169      1.00000
    150     -21.4616      1.00000
    151     -21.1025      1.00000
    152     -20.5121      1.00000
    153     -20.4988      1.00000
    154     -20.4184      1.00000
    155     -20.3305      1.00000
    156     -19.9098      1.00000
    157     -19.8148      1.00000
    158     -19.5644      1.00000
    159     -19.3705      1.00000
    160     -19.3613      1.00000
    161     -19.2883      1.00000
    162     -19.2753      1.00000
    163     -19.2170      1.00000
    164     -19.1618      1.00000
    165     -14.6549      1.00000
    166     -13.7798      1.00000
    167     -13.4476      1.00000
    168     -13.1509      1.00000
    169     -13.0306      1.00000
    170     -12.7631      1.00000
    171     -12.4789      1.00000
    172     -12.4466      1.00000
    173     -12.0349      1.00000
    174     -11.9451      1.00000
    175     -11.9121      1.00000
    176     -11.7170      1.00000
    177     -11.6775      1.00000
    178     -11.6116      1.00000
    179     -11.3766      1.00000
    180     -11.2816      1.00000
    181     -11.0942      1.00000
    182     -10.8284      1.00000
    183     -10.5164      1.00000
    184     -10.4527      1.00000
    185     -10.3818      1.00000
    186     -10.2701      1.00000
    187     -10.2450      1.00000
    188     -10.0153      1.00000
    189      -9.9558      1.00000
    190      -9.9242      1.00000
    191      -9.8352      1.00000
    192      -9.6914      1.00000
    193      -9.6840      1.00000
    194      -9.6279      1.00000
    195      -9.5800      1.00000
    196      -9.5316      1.00000
    197      -9.5002      1.00000
    198      -9.4768      1.00000
    199      -9.3907      1.00000
    200      -9.3382      1.00000
    201      -9.3019      1.00000
    202      -9.1991      1.00000
    203      -9.0713      1.00000
    204      -9.0523      1.00000
    205      -8.9472      1.00000
    206      -8.8900      1.00000
    207      -8.8604      1.00000
    208      -8.8540      1.00000
    209      -8.7881      1.00000
    210      -8.7092      1.00000
    211      -8.6940      1.00000
    212      -8.6395      1.00000
    213      -8.5404      1.00000
    214      -8.5330      1.00000
    215      -8.5177      1.00000
    216      -8.4802      1.00000
    217      -8.3914      1.00000
    218      -8.3586      1.00000
    219      -8.3245      1.00000
    220      -8.2905      1.00000
    221      -8.2333      1.00000
    222      -8.1963      1.00000
    223      -8.1079      1.00000
    224      -8.0063      1.00000
    225      -7.9477      1.00000
    226      -7.8866      1.00000
    227      -7.8563      1.00000
    228      -7.7387      1.00000
    229      -7.4680      1.00000
    230      -7.3883      1.00000
    231      -7.3426      1.00000
    232      -7.1346      1.00000
    233      -7.0796      1.00000
    234      -7.0436      1.00000
    235      -7.0317      1.00000
    236      -7.0059      1.00000
    237      -6.9630      1.00000
    238      -6.9075      1.00000
    239      -6.8498      1.00000
    240      -6.7747      1.00000
    241      -6.7574      1.00000
    242      -6.7232      1.00000
    243      -6.6504      1.00000
    244      -6.5868      1.00000
    245      -6.5591      1.00000
    246      -6.4974      1.00000
    247      -6.4433      1.00000
    248      -6.4263      1.00000
    249      -6.4063      1.00000
    250      -6.3798      1.00000
    251      -6.3283      1.00000
    252      -6.3145      1.00000
    253      -6.2704      1.00000
    254      -6.2497      1.00000
    255      -6.1989      1.00000
    256      -6.1316      1.00000
    257      -6.1075      1.00000
    258      -6.0828      1.00000
    259      -6.0617      1.00000
    260      -6.0410      1.00000
    261      -6.0073      1.00000
    262      -5.9779      1.00000
    263      -5.9672      1.00000
    264      -5.9253      1.00000
    265      -5.8974      1.00000
    266      -5.8458      1.00000
    267      -5.8284      1.00000
    268      -5.8158      1.00000
    269      -5.8057      1.00000
    270      -5.7757      1.00000
    271      -5.7705      1.00000
    272      -5.7228      1.00000
    273      -5.6888      1.00000
    274      -5.6825      1.00000
    275      -5.6584      1.00000
    276      -5.6373      1.00000
    277      -5.6301      1.00000
    278      -5.6065      1.00000
    279      -5.5840      1.00000
    280      -5.5765      1.00000
    281      -5.5724      1.00000
    282      -5.5493      1.00000
    283      -5.5063      1.00000
    284      -5.4269      1.00000
    285      -5.4163      1.00000
    286      -5.4026      1.00000
    287      -5.3650      1.00000
    288      -5.3444      1.00000
    289      -5.3128      1.00000
    290      -5.2851      1.00000
    291      -5.2623      1.00000
    292      -5.2562      1.00000
    293      -5.2288      1.00000
    294      -5.2218      1.00000
    295      -5.1993      1.00000
    296      -5.1762      1.00000
    297      -5.1583      1.00000
    298      -5.1249      1.00000
    299      -5.1243      1.00000
    300      -5.1030      1.00000
    301      -5.0898      1.00000
    302      -5.0224      1.00000
    303      -5.0118      1.00000
    304      -4.9947      1.00000
    305      -4.9599      1.00000
    306      -4.9440      1.00000
    307      -4.9159      1.00000
    308      -4.8754      1.00000
    309      -4.8579      1.00000
    310      -4.8528      1.00000
    311      -4.8180      1.00000
    312      -4.7934      1.00000
    313      -4.6934      1.00000
    314      -4.6376      1.00000
    315      -4.5217      1.00000
    316      -4.5094      1.00000
    317      -4.4608      1.00000
    318      -4.4332      1.00000
    319      -4.3608      1.00000
    320      -4.3189      1.00000
    321      -4.2536      1.00000
    322      -4.2427      1.00000
    323      -4.1764      1.00000
    324      -4.1385      1.00000
    325      -4.1261      1.00000
    326      -4.1136      1.00000
    327      -4.0753      1.00000
    328      -4.0648      1.00000
    329      -4.0364      1.00000
    330      -4.0198      1.00000
    331      -4.0078      1.00000
    332      -3.9506      1.00000
    333      -3.9267      1.00000
    334      -3.9134      1.00000
    335      -3.8988      1.00000
    336      -3.8806      1.00000
    337      -3.8563      1.00000
    338      -3.8437      1.00000
    339      -3.8298      1.00000
    340      -3.8002      1.00000
    341      -3.7504      1.00000
    342      -3.7007      1.00000
    343      -3.6562      1.00000
    344      -3.6360      1.00000
    345      -3.6009      1.00000
    346      -3.5691      1.00000
    347      -3.5292      1.00000
    348      -3.5088      1.00000
    349      -3.4960      1.00000
    350      -3.4897      1.00000
    351      -3.4609      1.00000
    352      -3.4568      1.00000
    353      -3.4148      1.00000
    354      -3.4048      1.00000
    355      -3.3987      1.00000
    356      -3.3747      1.00000
    357      -3.3595      1.00000
    358      -3.3300      1.00000
    359      -3.3039      1.00000
    360      -3.2865      1.00000
    361      -3.2591      1.00000
    362      -3.2239      1.00000
    363      -3.2168      1.00000
    364      -3.1913      1.00000
    365      -3.1398      1.00000
    366      -2.9817      1.00000
    367      -2.9392      1.00000
    368      -2.8857      1.00000
    369      -2.8479      1.00000
    370      -2.7681      1.00000
    371      -2.7549      1.00000
    372      -2.5757      1.00000
    373      -2.4830      1.00000
    374      -2.2248      1.00000
    375      -2.0394      1.00000
    376      -1.9918      1.00000
    377      -1.9247      1.00000
    378      -1.9000      1.00000
    379      -1.8822      1.00000
    380      -1.8745      1.00000
    381       0.1387      1.00000
    382       0.2224      1.00000
    383       0.2257      1.00000
    384       0.2984      1.00000
    385       0.4849      1.00000
    386       2.5127      0.00000
    387       3.4282      0.00000
    388       4.1172      0.00000
    389       4.1589      0.00000
    390       4.5377      0.00000
    391       4.5739      0.00000
    392       4.7243      0.00000
    393       4.9639      0.00000
    394       4.9703      0.00000
    395       5.0444      0.00000
    396       5.1811      0.00000
    397       5.2401      0.00000
    398       5.3889      0.00000
    399       5.4265      0.00000
    400       5.4705      0.00000
    401       5.5502      0.00000
    402       5.5978      0.00000
    403       5.6310      0.00000
    404       5.6932      0.00000
    405       5.7963      0.00000
    406       5.8319      0.00000
    407       5.8453      0.00000
    408       5.8640      0.00000
    409       5.9137      0.00000
    410       6.0219      0.00000
    411       6.0562      0.00000
    412       6.1620      0.00000
    413       6.2444      0.00000
    414       6.2988      0.00000
    415       6.3334      0.00000
    416       6.3596      0.00000
    417       6.3888      0.00000
    418       6.4266      0.00000
    419       6.5288      0.00000
    420       6.5802      0.00000
    421       6.6285      0.00000
    422       6.6770      0.00000
    423       6.6924      0.00000
    424       6.7567      0.00000
    425       6.8345      0.00000
    426       6.8593      0.00000
    427       6.9010      0.00000
    428       6.9162      0.00000
    429       6.9464      0.00000
    430       6.9690      0.00000
    431       6.9734      0.00000
    432       7.0280      0.00000
    433       7.0402      0.00000
    434       7.0902      0.00000
    435       7.1233      0.00000
    436       7.1365      0.00000
    437       7.1714      0.00000
    438       7.1947      0.00000
    439       7.1979      0.00000
    440       7.2306      0.00000
    441       7.2343      0.00000
    442       7.2938      0.00000
    443       7.3052      0.00000
    444       7.3273      0.00000
    445       7.3789      0.00000
    446       7.4133      0.00000
    447       7.4436      0.00000
    448       7.4669      0.00000
    449       7.4793      0.00000
    450       7.4844      0.00000
    451       7.5000      0.00000
    452       7.5593      0.00000
    453       7.5689      0.00000
    454       7.6281      0.00000
    455       7.6495      0.00000
    456       7.6738      0.00000
    457       7.6918      0.00000
    458       7.7227      0.00000
    459       7.7444      0.00000
    460       7.8013      0.00000
    461       7.8067      0.00000
    462       7.8181      0.00000
    463       7.8317      0.00000
    464       7.8700      0.00000
    465       7.8973      0.00000
    466       7.9181      0.00000
    467       7.9455      0.00000
    468       7.9836      0.00000
    469       7.9989      0.00000
    470       8.0090      0.00000
    471       8.0376      0.00000
    472       8.0910      0.00000
    473       8.1128      0.00000
    474       8.1293      0.00000
    475       8.1390      0.00000
    476       8.1712      0.00000
    477       8.2178      0.00000
    478       8.2416      0.00000
    479       8.2762      0.00000
    480       8.2936      0.00000
    481       8.3127      0.00000
    482       8.3462      0.00000
    483       8.3549      0.00000
    484       8.4269      0.00000
    485       8.4502      0.00000
    486       8.4846      0.00000
    487       8.5046      0.00000
    488       8.5091      0.00000
    489       8.5668      0.00000
    490       8.5837      0.00000
    491       8.6169      0.00000
    492       8.6589      0.00000
    493       8.6846      0.00000
    494       8.7099      0.00000
    495       8.7702      0.00000
    496       8.8012      0.00000
    497       8.8147      0.00000
    498       8.8442      0.00000
    499       8.8674      0.00000
    500       8.9378      0.00000
    501       8.9549      0.00000
    502       9.0031      0.00000
    503       9.0136      0.00000
    504       9.0310      0.00000
    505       9.0686      0.00000
    506       9.1485      0.00000
    507       9.1762      0.00000
    508       9.1885      0.00000
    509       9.2145      0.00000
    510       9.2437      0.00000
    511       9.2788      0.00000
    512       9.2822      0.00000
    513       9.3473      0.00000
    514       9.3556      0.00000
    515       9.4007      0.00000
    516       9.4529      0.00000
    517       9.4951      0.00000
    518       9.5226      0.00000
    519       9.5370      0.00000
    520       9.5865      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
-79.954  15.956 -16.244   0.007  -0.001  -0.001   0.007  -0.002
 15.956   3.732  -6.562  -0.002   0.007  -0.007  -0.003   0.008
-16.244  -6.562  15.493   0.003  -0.009   0.008  -0.003  -0.001
  0.007  -0.002   0.003 -72.903   0.027   0.030 -63.567   0.023
 -0.001   0.007  -0.009   0.027 -72.892  -0.008   0.023 -63.557
 -0.001  -0.007   0.008   0.030  -0.008 -72.895   0.025  -0.008
  0.007  -0.003  -0.003 -63.567   0.023   0.025 -55.480   0.019
 -0.002   0.008  -0.001   0.023 -63.557  -0.008   0.019 -55.470
 -0.001  -0.007   0.005   0.025  -0.008 -63.559   0.022  -0.008
  0.016   0.004  -0.030   8.781   0.017   0.013   5.186   0.014
 -0.035  -0.016   0.057   0.017   8.779   0.001   0.014   5.178
  0.025   0.014  -0.029   0.013   0.001   8.785   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.010   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.000  -0.003  -0.010
 -0.014  -0.003  -0.041  -0.002   0.005  -0.012  -0.002   0.002
  0.007   0.001   0.030  -0.009  -0.001   0.002  -0.007   0.001
 -0.031   0.003   0.008  -0.002  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.009
 -0.001  -0.000  -0.004   0.007   0.012  -0.000   0.007   0.014
 -0.019  -0.010   0.086  -0.002  -0.019   0.031  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.017   0.011   0.007
  0.026   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.016   0.003
 -0.003  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.035   0.037  -0.015   0.004   0.032  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.013  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.025  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.017  -0.005   0.021  -0.015
 -0.004  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.020
  0.002   0.005   0.002  -0.000   0.011   0.024  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.026   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.011   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.924  15.917 -16.241   0.009   0.014  -0.023   0.008   0.013
 15.917   3.754  -6.501  -0.004  -0.001   0.006  -0.004  -0.001
-16.241  -6.501  15.864   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.790   0.010   0.020 -63.481   0.010
  0.014  -0.001   0.031   0.010 -72.788   0.008   0.010 -63.472
 -0.023   0.006  -0.038   0.020   0.008 -72.801   0.016  -0.004
  0.008  -0.004  -0.001 -63.481   0.010   0.016 -55.412   0.009
  0.013  -0.001   0.019   0.010 -63.472  -0.004   0.009 -55.398
 -0.022   0.006  -0.021   0.016  -0.004 -63.476   0.013  -0.011
  0.016   0.004  -0.012   8.883  -0.004   0.012   5.290  -0.006
  0.012  -0.001  -0.028  -0.004   8.806   0.110  -0.006   5.205
 -0.033  -0.005   0.051   0.012   0.110   8.741   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.008  -0.002
  0.011   0.003  -0.006  -0.010   0.016  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.011  -0.003  -0.002  -0.012
  0.000  -0.057   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.000   0.037  -0.044  -0.010   0.010  -0.013  -0.008   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.009   0.007  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.012
 -0.001  -0.001  -0.004   0.006   0.005  -0.001   0.005   0.003
 -0.087   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.012  -0.007   0.013   0.011  -0.005
  0.023   0.004  -0.001  -0.034   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.001   0.017   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.022
  0.166   0.073  -0.038   0.002  -0.045   0.033   0.003  -0.043
 -0.108  -0.047   0.025  -0.010   0.008  -0.038  -0.011   0.007
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.001  -0.025
  0.003   0.003   0.007  -0.002   0.033  -0.047  -0.002   0.023
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.008  -0.004  -0.009  -0.017  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.005   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.068   0.094   0.004  -0.072
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.104  -0.001  -0.118   0.137  -0.019   0.127  -0.147   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.272
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.012   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.137  -0.002   0.011   2.373  -0.419  -0.012  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.043
 -0.001  -0.019   0.002  -0.025  -0.419   2.566   0.027   0.447  -0.620  -0.000  -0.011   0.017  -0.012  -0.017  -0.012   0.110
 -0.001   0.127   0.000  -0.055  -0.012   0.027   0.079   0.013  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.034
 -0.000  -0.147   0.002  -0.012  -0.414   0.447   0.013   0.463  -0.477  -0.000  -0.012   0.012   0.036  -0.008  -0.006   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.620  -0.029  -0.477   0.683   0.001   0.012  -0.017   0.012   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.012  -0.058   0.036   0.012   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.006   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.272  -0.000  -0.032  -0.043   0.110   0.034   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.911
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.052  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.062
  0.000  -0.007  -0.000   0.007   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.045   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.607  -0.001  -0.056   0.333  -0.332   0.061  -0.363   0.363  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.236
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.056   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.043   0.048   0.008   0.007
  0.000   0.333  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.122
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.125
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.363   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.363  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.136
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.043  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.236   0.002   0.007  -0.122   0.125  -0.007   0.133  -0.136   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.074
  0.001   0.161  -0.001   0.006   0.051  -0.103  -0.006  -0.055   0.113   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.007  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2648: real time      0.2655
    STRESS:  cpu time      2.8217: real time      2.8284
    FORCOR:  cpu time      0.4300: real time      0.4310
    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   986.05976   986.05976   986.05976
  Ewald   -1608.49633  -447.34593 -3377.97271 -1656.64091 -2189.51121 -2484.90919
  Hartree 21403.20334 22705.93038 20021.85702 -1518.11346 -1989.67756 -2286.95634
  E(xc)   -4580.44889 -4579.94929 -4579.41378    -0.08321     0.01246    -0.24265
  Local  -35164.15380-37645.63351-32023.94502  3171.79661  4180.55993  4764.29202
  n-local   436.99263   424.81010   417.84298    -0.27836    -0.21650     3.82175
  augment  3755.76848  3760.31973  3759.68985     0.48349    -0.12078     1.10991
  Kinetic 14770.71997 14795.36528 14795.31734     2.83020    -1.00310     2.91588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35484    -0.44348    -0.56458    -0.00563     0.04325     0.03138
  in kB      -0.24491    -0.30608    -0.38966    -0.00389     0.02985     0.02166
  external pressure =       -0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2321.40
      direct lattice vectors                 reciprocal lattice vectors
    13.622268155  0.041666167  0.084896471     0.073281964  0.041893146 -0.000142392
    -6.774341230 11.849658033 -0.123449331    -0.000261760  0.084247784  0.000653513
     0.091402526 -0.111086859 14.357408917    -0.000435573  0.000476670  0.069656912

  length of vectors
    13.622596418 13.649957301 14.358129597     0.084411505  0.084250725  0.069659904


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.338E+01 -.351E+01 0.625E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.236E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.791E+01 0.184E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.107E+01 -.201E+01 -.136E+01
   0.161E+03 0.185E+03 -.403E+02   -.159E+03 -.188E+03 0.383E+02   -.123E+01 0.249E+01 0.203E+01
   -.690E+02 -.197E+03 -.253E+03   0.682E+02 0.198E+03 0.254E+03   0.807E+00 -.686E+00 -.624E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.256E+00
   0.332E+02 0.270E+03 0.239E+03   -.320E+02 -.271E+03 -.240E+03   -.113E+01 0.838E+00 0.373E+00
   -.166E+03 -.516E+02 -.327E+01   0.171E+03 0.467E+02 0.652E+01   -.585E+01 0.493E+01 -.323E+01
   -.189E+03 -.435E+01 0.760E+02   0.193E+03 0.521E+01 -.817E+02   -.413E+01 -.858E+00 0.564E+01
   -.920E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.895E-01 -.789E+01
   0.911E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.146E+01 -.543E+00 0.639E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.338E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.965E+00 0.144E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.689E+01 0.541E+01 -.201E+01
   0.245E+02 0.341E+03 0.130E+03   -.162E+02 -.341E+03 -.133E+03   -.827E+01 0.388E-01 0.368E+01
   0.474E+02 -.140E+03 -.168E+03   -.459E+02 0.137E+03 0.172E+03   -.156E+01 0.278E+01 -.431E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.860E+00 0.213E+01 0.103E+02
   0.264E+03 -.543E+02 0.275E+03   -.264E+03 0.563E+02 -.264E+03   -.113E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.482E+02 -.922E+02   0.368E+01 -.642E+01 0.702E+01
   -.454E+02 -.328E+03 -.129E+03   0.374E+02 0.328E+03 0.133E+03   0.804E+01 -.421E+00 -.418E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.690E+01 -.554E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.435E+00 0.404E+00
   0.154E+03 0.236E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.631E+00 -.383E+01 0.627E+00
   0.815E+02 0.725E+02 -.596E+02   -.785E+02 -.773E+02 0.576E+02   -.308E+01 0.498E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.936E+00 0.401E+01
   0.105E+03 -.686E+02 0.107E+03   -.105E+03 0.691E+02 -.106E+03   0.609E-01 -.477E+00 -.163E+01
   0.923E+02 -.792E+02 0.548E+02   -.919E+02 0.784E+02 -.609E+02   -.395E+00 0.862E+00 0.638E+01
   -.810E+02 0.217E+02 -.669E+02   0.813E+02 -.202E+02 0.731E+02   -.266E+00 -.162E+01 -.645E+01
   -.112E+03 0.700E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.616E-01 0.473E+00 0.167E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.234E+01
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 -----------------------------------------------------------------------------------------------
   -.151E+02 0.656E+01 0.673E+00   -.483E-12 0.455E-12 -.115E-11   0.151E+02 -.669E+01 -.389E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12198      3.60516     10.62347         0.016144     -0.006692     -0.004440
     -1.23403      2.60824     12.70987         0.011639     -0.000677      0.000206
      8.17565      9.17321      1.53243        -0.010845      0.003685     -0.000635
      3.04075      7.83781      7.86510        -0.008242     -0.001910     -0.001066
      3.87600      3.91956      6.45405         0.000133     -0.003710      0.000414
     -1.18627     10.43932     11.16909        -0.007446     -0.001634     -0.000923
      4.95276      9.10615      1.39332        -0.008338      0.001723      0.001676
      8.11747      1.35101      3.10408         0.001668     -0.002903      0.002013
      1.97627      2.64613     12.84908         0.007726      0.008033      0.004003
     -3.62007     11.63178     12.91148        -0.003641      0.007430     -0.002809
      5.44837      8.95238     12.68690        -0.003059      0.000723      0.003873
      1.50078      2.83554      1.56429         0.006739      0.002867     -0.002526
     10.57079      0.13770      1.38584        -0.001309      0.000009      0.004054
     -1.46840      5.22379      7.88872        -0.000242     -0.000349     -0.005687
      9.65937      3.95674      3.23540        -0.003268     -0.002239      0.001215
      5.11546      1.16754      3.25469         0.001809     -0.001208      0.001705
      1.74230      5.17728     11.10568         0.002091     -0.002355      0.000664
      8.41731      1.13615      6.18159        -0.001807     -0.003162     -0.009068
     -1.48670     10.64716      8.08710         0.001913     -0.001456      0.006286
      5.21793      6.65737      3.19026        -0.001404      0.003337     -0.001255
      1.82668     10.63230     11.00781        -0.002068     -0.001846     -0.001257
     -2.70091      7.83243     11.03686         0.002258      0.001628      0.000490
      8.41303      6.55289      6.38190         0.002428     -0.001836     -0.000861
     -1.35270      5.09259     11.09269         0.011935      0.008666      0.003111
      5.34707      1.31057      6.48292         0.007236     -0.002905      0.004236
      5.34781      6.61455      6.42843         0.002028     -0.005709      0.000346
     -3.01642      7.89681      7.96100         0.006626      0.002000     -0.007494
      3.65084      3.91427      3.29837         0.003024     -0.000281     -0.001640
      3.25600      7.87323     11.03388        -0.001759     -0.024275      0.017998
      9.96355      3.87594      6.30817        -0.002205     -0.005732      0.001985
      2.72903      0.00172      1.82284         0.003005      0.005909      0.000892
      1.56906      5.20076      7.84802        -0.003525     -0.003914      0.010043
      1.60699     10.46442      7.78794        -0.007591      0.014672     -0.021311
     -5.07672      9.00359     12.85418        -0.003308      0.010612     -0.012620
      8.32155      6.69827      3.19778        -0.004674     -0.008972     -0.004677
      4.21454     11.78191     12.45464         0.006356     -0.003603      0.008757
     12.02739      2.78351      1.40885         0.002836     -0.013143      0.007532
     11.94699      1.27910      1.54502         0.004693      0.019366      0.006257
     -1.31000      8.81148     11.01182         0.003008      0.007519      0.008611
      0.06737      5.35630     11.58000        -0.028310     -0.002362      0.001829
     -1.95504      6.85105      7.55586        -0.008158      0.000986     -0.015414
      2.16278      6.55877      7.34576         0.004553      0.008182     -0.004472
      6.80518      1.53433      6.82567        -0.024753     -0.004701     -0.001008
      5.19980     10.64003     12.22356        -0.010614      0.008317     -0.006929
      6.60975      9.23016      1.54473         0.007616      0.006556      0.001940
     -5.00524     10.51258     12.73221        -0.004086     -0.013936     -0.005980
      8.26853      2.97641      3.26674         0.003700     -0.004737      0.004095
      4.78038      5.22009      6.83651         0.011893      0.018216      0.006542
      4.45468      2.74128      2.80784        -0.019996      0.018224      0.006138
      2.46881      9.06433     11.50267         0.000670      0.008763      0.004459
      0.14200     10.23548      7.48148         0.012891      0.004342     -0.005060
      8.89515      4.92065      6.69285         0.009318     -0.005468      0.005745
      0.33947      2.55649     12.63582        -0.007754     -0.003937      0.000403
      1.74576      1.15117      2.03028         0.009552     -0.002409      0.009447
      6.89506      6.38551      2.77322         0.013757      0.001429      0.000030
     11.00110      3.54149      2.20777         0.012087     -0.004458     -0.004483
     -2.25724     10.91958     12.24652         0.008624     -0.001489     -0.000852
     -1.84741      3.74957     11.71001         0.011760      0.005230     -0.001296
     11.20112      4.07916      7.18430        -0.011468     -0.008809     -0.003567
      4.51564      7.67613      7.20072        -0.004436     -0.006592      0.005332
      4.73753      0.13514      7.20421         0.005776      0.021021     -0.007148
      4.71917      7.97214     11.39829        -0.011975     -0.002976     -0.005466
      4.49924      7.94035      2.39086         0.002479      0.002210      0.000651
      3.84923      0.02687      2.84767        -0.002983     -0.003847     -0.003851
     -4.27114      7.69224      7.11246         0.006484      0.002970      0.002471
      2.48048      3.79775     11.80066        -0.007356     -0.006012      0.008992
      2.21498      3.84639      2.82706         0.014873      0.005684      0.012919
      3.08477     11.76829     11.43994        -0.001915     -0.002047     -0.003046
      8.77876      8.03344      2.53981        -0.012203     -0.005428     -0.003488
      2.20419     11.62380      7.03291        -0.008467     -0.020681      0.013054
      2.44395      4.08751      7.21439        -0.001299      0.002198      0.006804
     -4.05641      8.26017     12.03536        -0.011387      0.009035      0.001105
      9.20693      0.85278      2.05229        -0.007277      0.005449     -0.004423
     -0.19819      3.22830      1.66104        -0.007512     -0.007365      0.000550
      0.29370     10.86650     11.63818         0.011277     -0.001391      0.002491
     -2.30141      6.17782     11.53184         0.013295     -0.015057      0.003155
      0.18619      5.06020      7.28492         0.003199     -0.004354     -0.000441
      2.37395      9.16645      7.27012        -0.000014     -0.009506      0.002710
      4.57385      2.59506      7.00763         0.009129     -0.007139     -0.000351
      7.14869      8.55784     12.60693         0.009878      0.008024     -0.005304
      4.33119     10.49067      1.84905        -0.004207     -0.007228     -0.001892
      2.64188      1.28226     12.41259         0.010858     -0.007943     -0.001052
      9.27753      5.61895      2.75672        -0.017834      0.010175     -0.006824
      6.75113      6.71008      6.94021        -0.014132      0.000688     -0.002583
      6.64018      0.95335      2.59519        -0.000221      0.009387     -0.004896
     -2.48254      9.28204      7.66155        -0.002537     -0.020662     -0.000119
      2.62874      6.59677     11.53374         0.010030      0.025800      0.004423
      4.30644      5.21003      2.91813        -0.008688     -0.018069      0.000685
     11.77819      1.24896     12.27526         0.004748     -0.001916     -0.005129
     -4.83328     10.53368      1.98240        -0.001999      0.001477      0.001057
      9.42949      2.48890      6.59797         0.007161      0.020795     -0.014001
     11.81587      3.04910     14.26199         0.009460     -0.010356     -0.003515
     -1.48440     11.09009      9.71039         0.007685     -0.008328      0.011337
     -1.37905      4.89327      9.58356         0.003251      0.014493      0.023549
      3.18564      7.82057      9.45008        -0.016471     -0.003439     -0.009347
      5.08296      1.23735      5.00434         0.004334      0.002467      0.019977
      4.76821      8.62866     14.20921         0.002818      0.000574     -0.003016
     -3.48495     11.82670      0.30276        -0.011170      0.001494      0.017245
     10.36528      4.06786      4.85198        -0.004834      0.010466      0.011038
      5.17672      6.84110      4.96088         0.002799     -0.008428      0.025767
     -3.39441      7.70051      9.42169         0.015613     -0.007812     -0.013967
      1.64196      5.13870      9.33814        -0.007874      0.013066     -0.021984
      3.58424      3.87552      4.88252         0.007676      0.006755     -0.005609
     10.45011     -0.03041     13.98177         0.014744      0.001581     -0.026990
     -4.83371      8.73484     -0.00811        -0.012041      0.009837     -0.003433
      8.36881      0.68613      4.56266        -0.009275     -0.003574     -0.017894
      1.90878     10.55383      9.25840        -0.007870     -0.003710      0.003932
      2.13875      3.17359      0.01696        -0.000314     -0.004929      0.003242
      8.38811      6.93779      4.69890        -0.003120     -0.012466     -0.016386
 -----------------------------------------------------------------------------------
    total drift:                                0.034371     -0.130279      0.284584


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04514447 eV

  energy  without entropy=    -1007.04514447  energy(sigma->0) =    -1007.04514447
 
 d Force = 0.1413764E-03[-0.424E-04, 0.325E-03]  d Energy = 0.4169991E-04 0.997E-04
 d Force = 0.2978855E+01[ 0.298E+01, 0.298E+01]  d Ewald  = 0.2249116E+01 0.730E+00


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


    POTLOK:  cpu time      2.3349: real time      2.3404


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


 stress matrix after NEB project (eV)
     -0.35484     -0.00643      0.03138
     -0.00563     -0.44348      0.04527
      0.03182      0.04325     -0.56458
  FORCES: max atom, RMS     0.030795    0.015046
  FORCE total and by dimension    0.157083    0.028310
  Stress total and by dimension    0.804563    0.564575
 Steepest descent step on ions:
 trial-energy change:   -0.000042  1 .order   -0.000222   -0.000680    0.000236
  (g-gl).g = 0.680E-03      g.g   = 0.680E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.325E-03   g(Stress)= 0.355E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.45014  (harmonic =   0.74212) maximal distance =0.00026395
 next E    = -1007.045239   (d E  =  -0.00014)


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


    WAVPRE:  cpu time      0.0212: real time      0.0215
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46408.55 KBytes
  max/ min on nodes  :       1788.55       1034.74

    ORTHCH:  cpu time      0.1612: real time      0.1616
    POTLOK:  cpu time      2.3407: real time      2.3463
    EDDIAG:  cpu time      0.4871: real time      0.4882
     LOOP+:  cpu time    299.7402: real time    300.4890


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




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


    TRIAL :  cpu time      2.6016: real time      2.6077
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6089: real time      2.6151

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) :-0.2989547E-03  (-0.2717416E-02)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2534573 magnetization       0.0543040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64137.51509062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01805434
  PAW double counting   =     84578.59326382   -92012.02078800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.45571518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04544108 eV

  energy without entropy =    -1007.04544108  energy(sigma->0) =    -1007.04544108


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




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


    TRIAL :  cpu time      3.3182: real time      3.3262
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3192: real time      3.3276

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1550228E-03  (-0.1550232E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2534573 magnetization       0.0543040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64137.51509062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01805434
  PAW double counting   =     84578.59326382   -92012.02078800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.45587020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04559610 eV

  energy without entropy =    -1007.04559610  energy(sigma->0) =    -1007.04559610


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




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


    TRIAL :  cpu time      2.4907: real time      2.4967
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4920: real time      2.4981

 eigenvalue-minimisations  :  2610
 total energy-change (2. order) :-0.7301045E-05  (-0.7300020E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2534573 magnetization       0.0543040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64137.51509062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01805434
  PAW double counting   =     84578.59326382   -92012.02078800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.45587750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04560340 eV

  energy without entropy =    -1007.04560340  energy(sigma->0) =    -1007.04560340


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




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


    TRIAL :  cpu time      2.0080: real time      2.0130
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0093: real time      2.0145

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.7276831E-06  (-0.7306588E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2534573 magnetization       0.0543040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64137.51509062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01805434
  PAW double counting   =     84578.59326382   -92012.02078800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.45587823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04560413 eV

  energy without entropy =    -1007.04560413  energy(sigma->0) =    -1007.04560413


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




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


    TRIAL :  cpu time      1.8345: real time      1.8389
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      1.9876: real time      1.9925

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2817105E-06  (-0.2811223E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2747277 magnetization       0.0553598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64137.51509062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01805434
  PAW double counting   =     84578.59326382   -92012.02078800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.45587851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04560441 eV

  energy without entropy =    -1007.04560441  energy(sigma->0) =    -1007.04560441


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




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


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      1.7959: real time      1.8001
    TRIAL :  cpu time      1.8133: real time      1.8179
    CORREC:  cpu time      3.2010: real time      3.2088
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4317: real time      7.4499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9934442E-03  (-0.1803641E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2777928 magnetization       0.0554415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64127.97307074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46744021
  PAW double counting   =     84598.48072102   -92032.91786113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.43667489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04461097 eV

  energy without entropy =    -1007.04461097  energy(sigma->0) =    -1007.04461097


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




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


    POTLOK:  cpu time      0.4692: real time      0.4703
    SETDIJ:  cpu time      1.8736: real time      1.8780
    TRIAL :  cpu time      1.8478: real time      1.8524
    CORREC:  cpu time      2.7355: real time      2.7420
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0776: real time      7.0947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772142E-03  ( 0.1652095E-02)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2769889 magnetization       0.0554994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64128.77005633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50254778
  PAW double counting   =     84598.93384118   -92033.66388697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.38206841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04478818 eV

  energy without entropy =    -1007.04478818  energy(sigma->0) =    -1007.04478818


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




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


    POTLOK:  cpu time      0.4762: real time      0.4773
    SETDIJ:  cpu time      1.8773: real time      1.8817
    TRIAL :  cpu time      1.8254: real time      1.8299
    CORREC:  cpu time      3.2105: real time      3.2183
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5415: real time      7.5603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668201E-03  (-0.9801810E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2789341 magnetization       0.0549446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64129.76281974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56698556
  PAW double counting   =     84597.18753138   -92031.75507708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.61640969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04495500 eV

  energy without entropy =    -1007.04495500  energy(sigma->0) =    -1007.04495500


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




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


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.8089: real time      1.8134
    CORREC:  cpu time      3.2832: real time      3.2913
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.5918: real time      7.6104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1125244E-04  (-0.2096857E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2821168 magnetization       0.0550884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64130.30732340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62215464
  PAW double counting   =     84593.74287961   -92027.96391929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.47356988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04494375 eV

  energy without entropy =    -1007.04494375  energy(sigma->0) =    -1007.04494375


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




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


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.8054: real time      1.8100
    CORREC:  cpu time      3.2295: real time      3.2374
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5152: real time      7.5340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976935E-03  (-0.5516362E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2816691 magnetization       0.0552019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64131.01413814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65059814
  PAW double counting   =     84594.44921622   -92028.98892800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.47672423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514144 eV

  energy without entropy =    -1007.04514144  energy(sigma->0) =    -1007.04514144


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




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


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.8390: real time      1.8433
    TRIAL :  cpu time      1.8264: real time      1.8309
    CORREC:  cpu time      3.2098: real time      3.2177
    EDDIAG:  cpu time      0.4819: real time      0.4830
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.9857: real time      8.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642678E-05  (-0.3936015E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2811919 magnetization       0.0552144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.29428044
  Ewald energy   TEWEN  =     -5432.23628748
  -Hartree energ DENC   =    -64131.11768719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65679234
  PAW double counting   =     84594.33810669   -92028.85065299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.40653651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514309 eV

  energy without entropy =    -1007.04514309  energy(sigma->0) =    -1007.04514309


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


  average scaling for gradient   0.7088


 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 -86.0905       2 -53.7307       3 -53.6344       4 -55.0003       5 -54.9838
       6 -50.9560       7 -51.6321       8 -50.9510       9 -52.1445      10-104.4876
      11-105.3431      12-105.4680      13-104.3782      14-106.1815      15-105.2182
      16-105.1789      17-106.0649      18-105.2272      19-105.2338      20-105.6792
      21-105.1564      22-105.2004      23-106.1303      24 -85.3920      25 -85.3460
      26 -86.4630      27 -84.8940      28 -85.4737      29 -85.4944      30 -84.9123
      31 -85.0031      32 -86.4842      33 -85.3944      34 -84.9507      35 -85.3383
      36 -84.9333      37 -84.9578      38-124.8413      39-123.2599      40-125.5515
      41-125.3601      42-127.3662      43-125.3513      44-125.0566      45-124.9021
      46-124.8739      47-123.2558      48-127.3360      49-125.3978      50-125.3771
      51-125.4029      52-125.3636      53-125.1663      54-125.1496      55-125.4886
      56-125.1325      57-123.0373      58-126.2052      59-125.3079      60-127.2578
      61-125.2916      62-125.3792      63-123.6545      64-125.0418      65-125.2702
      66-124.8052      67-125.3895      68-124.9807      69-126.1755      70-125.3187
      71-127.2486      72-125.1305      73-122.9869      74-125.1508      75-123.1513
      76-125.2875      77-126.2383      78-126.7096      79-126.6412      80-125.1383
      81-123.2602      82-123.6077      83-125.2586      84-126.2357      85-123.1490
      86-125.0950      87-125.6069      88-125.5528      89-126.0453      90-126.0608
      91-125.1118      92-126.0017      93-123.1714      94-125.6914      95-126.9409
      96-125.4180      97-123.5609      98-124.9505      99-125.0085     100-126.2847
     101-125.0039     102-126.3660     103-126.8679     104-124.8545     105-125.9466
     106-123.1845     107-125.4576     108-123.8813     109-125.6318
 
 
 
 E-fermi :   1.3865     XC(G=0):  -6.6436     alpha+bet : -6.0594

 Fermi energy:         1.3864595948

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9517      1.00000
      2    -140.9357      1.00000
      3    -139.6791      1.00000
      4    -139.5826      1.00000
      5    -138.0793      1.00000
      6    -137.5651      1.00000
      7    -136.8896      1.00000
      8    -136.8851      1.00000
      9    -113.4811      1.00000
     10    -107.0063      1.00000
     11    -106.9545      1.00000
     12    -106.8902      1.00000
     13    -106.5027      1.00000
     14    -106.2934      1.00000
     15    -106.1683      1.00000
     16    -106.0590      1.00000
     17    -106.0496      1.00000
     18    -106.0423      1.00000
     19    -106.0255      1.00000
     20    -106.0000      1.00000
     21    -105.9771      1.00000
     22    -105.3091      1.00000
     23    -105.1999      1.00000
     24     -95.1898      1.00000
     25     -95.1785      1.00000
     26     -95.1779      1.00000
     27     -95.1607      1.00000
     28     -95.1465      1.00000
     29     -95.1320      1.00000
     30     -93.9074      1.00000
     31     -93.9023      1.00000
     32     -93.8789      1.00000
     33     -93.8112      1.00000
     34     -93.8080      1.00000
     35     -93.7785      1.00000
     36     -92.3396      1.00000
     37     -92.2884      1.00000
     38     -92.2593      1.00000
     39     -91.8347      1.00000
     40     -91.7580      1.00000
     41     -91.7508      1.00000
     42     -91.1155      1.00000
     43     -91.1103      1.00000
     44     -91.1014      1.00000
     45     -91.0979      1.00000
     46     -91.0954      1.00000
     47     -91.0902      1.00000
     48     -69.4637      1.00000
     49     -69.3957      1.00000
     50     -69.3008      1.00000
     51     -66.7552      1.00000
     52     -66.7320      1.00000
     53     -66.7176      1.00000
     54     -66.7042      1.00000
     55     -66.6790      1.00000
     56     -66.6667      1.00000
     57     -66.6593      1.00000
     58     -66.6128      1.00000
     59     -66.5849      1.00000
     60     -66.2765      1.00000
     61     -66.2348      1.00000
     62     -66.1811      1.00000
     63     -66.0422      1.00000
     64     -66.0317      1.00000
     65     -65.9907      1.00000
     66     -65.9193      1.00000
     67     -65.9071      1.00000
     68     -65.8625      1.00000
     69     -65.8185      1.00000
     70     -65.8080      1.00000
     71     -65.7965      1.00000
     72     -65.7935      1.00000
     73     -65.7884      1.00000
     74     -65.7873      1.00000
     75     -65.7763      1.00000
     76     -65.7727      1.00000
     77     -65.7672      1.00000
     78     -65.7479      1.00000
     79     -65.7448      1.00000
     80     -65.7444      1.00000
     81     -65.7390      1.00000
     82     -65.7290      1.00000
     83     -65.7261      1.00000
     84     -65.7102      1.00000
     85     -65.6690      1.00000
     86     -65.6455      1.00000
     87     -65.0767      1.00000
     88     -65.0428      1.00000
     89     -64.9931      1.00000
     90     -64.9718      1.00000
     91     -64.9333      1.00000
     92     -64.8798      1.00000
     93     -26.1227      1.00000
     94     -25.7737      1.00000
     95     -25.1308      1.00000
     96     -24.9951      1.00000
     97     -24.8158      1.00000
     98     -24.7884      1.00000
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    520       9.5865      0.00000
 Fermi energy:         1.3864595948

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9520      1.00000
      2    -140.9356      1.00000
      3    -139.6788      1.00000
      4    -139.5826      1.00000
      5    -138.0783      1.00000
      6    -137.5651      1.00000
      7    -136.8895      1.00000
      8    -136.8851      1.00000
      9    -113.3397      1.00000
     10    -107.0063      1.00000
     11    -106.9545      1.00000
     12    -106.8900      1.00000
     13    -106.5027      1.00000
     14    -106.2933      1.00000
     15    -106.1683      1.00000
     16    -106.0590      1.00000
     17    -106.0496      1.00000
     18    -106.0423      1.00000
     19    -106.0255      1.00000
     20    -105.9999      1.00000
     21    -105.9771      1.00000
     22    -105.3091      1.00000
     23    -105.1999      1.00000
     24     -95.1898      1.00000
     25     -95.1785      1.00000
     26     -95.1779      1.00000
     27     -95.1606      1.00000
     28     -95.1462      1.00000
     29     -95.1319      1.00000
     30     -93.9073      1.00000
     31     -93.9021      1.00000
     32     -93.8789      1.00000
     33     -93.8112      1.00000
     34     -93.8080      1.00000
     35     -93.7784      1.00000
     36     -92.3390      1.00000
     37     -92.2864      1.00000
     38     -92.2583      1.00000
     39     -91.8347      1.00000
     40     -91.7580      1.00000
     41     -91.7508      1.00000
     42     -91.1156      1.00000
     43     -91.1103      1.00000
     44     -91.1014      1.00000
     45     -91.0978      1.00000
     46     -91.0954      1.00000
     47     -91.0902      1.00000
     48     -69.2864      1.00000
     49     -69.2368      1.00000
     50     -69.1833      1.00000
     51     -66.7552      1.00000
     52     -66.7320      1.00000
     53     -66.7176      1.00000
     54     -66.7043      1.00000
     55     -66.6790      1.00000
     56     -66.6667      1.00000
     57     -66.6590      1.00000
     58     -66.6124      1.00000
     59     -66.5847      1.00000
     60     -66.2765      1.00000
     61     -66.2348      1.00000
     62     -66.1811      1.00000
     63     -66.0421      1.00000
     64     -66.0317      1.00000
     65     -65.9905      1.00000
     66     -65.9192      1.00000
     67     -65.9071      1.00000
     68     -65.8625      1.00000
     69     -65.8184      1.00000
     70     -65.8080      1.00000
     71     -65.7965      1.00000
     72     -65.7935      1.00000
     73     -65.7884      1.00000
     74     -65.7873      1.00000
     75     -65.7763      1.00000
     76     -65.7727      1.00000
     77     -65.7671      1.00000
     78     -65.7479      1.00000
     79     -65.7448      1.00000
     80     -65.7443      1.00000
     81     -65.7390      1.00000
     82     -65.7290      1.00000
     83     -65.7260      1.00000
     84     -65.7102      1.00000
     85     -65.6690      1.00000
     86     -65.6454      1.00000
     87     -65.0767      1.00000
     88     -65.0428      1.00000
     89     -64.9931      1.00000
     90     -64.9718      1.00000
     91     -64.9333      1.00000
     92     -64.8798      1.00000
     93     -26.1202      1.00000
     94     -25.7711      1.00000
     95     -25.1293      1.00000
     96     -24.9938      1.00000
     97     -24.8154      1.00000
     98     -24.7876      1.00000
     99     -24.7741      1.00000
    100     -24.7421      1.00000
    101     -24.4569      1.00000
    102     -24.4430      1.00000
    103     -24.2946      1.00000
    104     -24.2618      1.00000
    105     -24.2475      1.00000
    106     -24.2289      1.00000
    107     -24.1450      1.00000
    108     -23.7984      1.00000
    109     -23.6846      1.00000
    110     -23.3489      1.00000
    111     -23.0948      1.00000
    112     -23.0610      1.00000
    113     -23.0166      1.00000
    114     -22.9902      1.00000
    115     -22.9706      1.00000
    116     -22.9309      1.00000
    117     -22.8673      1.00000
    118     -22.7934      1.00000
    119     -22.4311      1.00000
    120     -22.4169      1.00000
    121     -22.3037      1.00000
    122     -22.2629      1.00000
    123     -22.2332      1.00000
    124     -22.2156      1.00000
    125     -22.1718      1.00000
    126     -22.1716      1.00000
    127     -22.1486      1.00000
    128     -22.1302      1.00000
    129     -22.1218      1.00000
    130     -22.1023      1.00000
    131     -22.0502      1.00000
    132     -22.0048      1.00000
    133     -21.9850      1.00000
    134     -21.9467      1.00000
    135     -21.8994      1.00000
    136     -21.8970      1.00000
    137     -21.7926      1.00000
    138     -21.7798      1.00000
    139     -21.7713      1.00000
    140     -21.7616      1.00000
    141     -21.7204      1.00000
    142     -21.6925      1.00000
    143     -21.6868      1.00000
    144     -21.6781      1.00000
    145     -21.6382      1.00000
    146     -21.6146      1.00000
    147     -21.6043      1.00000
    148     -21.5914      1.00000
    149     -21.5181      1.00000
    150     -21.4630      1.00000
    151     -21.1054      1.00000
    152     -20.5128      1.00000
    153     -20.5008      1.00000
    154     -20.4197      1.00000
    155     -20.3328      1.00000
    156     -19.9116      1.00000
    157     -19.8161      1.00000
    158     -19.5664      1.00000
    159     -19.3691      1.00000
    160     -19.3622      1.00000
    161     -19.2911      1.00000
    162     -19.2768      1.00000
    163     -19.2173      1.00000
    164     -19.1632      1.00000
    165     -14.6549      1.00000
    166     -13.7800      1.00000
    167     -13.4473      1.00000
    168     -13.1507      1.00000
    169     -13.0305      1.00000
    170     -12.7628      1.00000
    171     -12.4787      1.00000
    172     -12.4472      1.00000
    173     -12.0346      1.00000
    174     -11.9449      1.00000
    175     -11.9116      1.00000
    176     -11.7169      1.00000
    177     -11.6773      1.00000
    178     -11.6114      1.00000
    179     -11.3767      1.00000
    180     -11.2818      1.00000
    181     -11.0948      1.00000
    182     -10.8288      1.00000
    183     -10.5164      1.00000
    184     -10.4528      1.00000
    185     -10.3816      1.00000
    186     -10.2702      1.00000
    187     -10.2451      1.00000
    188     -10.0156      1.00000
    189      -9.9561      1.00000
    190      -9.9242      1.00000
    191      -9.8357      1.00000
    192      -9.6917      1.00000
    193      -9.6851      1.00000
    194      -9.6283      1.00000
    195      -9.5802      1.00000
    196      -9.5318      1.00000
    197      -9.5008      1.00000
    198      -9.4773      1.00000
    199      -9.3911      1.00000
    200      -9.3384      1.00000
    201      -9.3021      1.00000
    202      -9.1993      1.00000
    203      -9.0716      1.00000
    204      -9.0526      1.00000
    205      -8.9477      1.00000
    206      -8.8901      1.00000
    207      -8.8606      1.00000
    208      -8.8545      1.00000
    209      -8.7883      1.00000
    210      -8.7102      1.00000
    211      -8.6941      1.00000
    212      -8.6399      1.00000
    213      -8.5407      1.00000
    214      -8.5331      1.00000
    215      -8.5183      1.00000
    216      -8.4804      1.00000
    217      -8.3913      1.00000
    218      -8.3590      1.00000
    219      -8.3242      1.00000
    220      -8.2907      1.00000
    221      -8.2337      1.00000
    222      -8.1968      1.00000
    223      -8.1082      1.00000
    224      -8.0068      1.00000
    225      -7.9487      1.00000
    226      -7.8868      1.00000
    227      -7.8573      1.00000
    228      -7.7393      1.00000
    229      -7.4685      1.00000
    230      -7.3878      1.00000
    231      -7.3438      1.00000
    232      -7.1352      1.00000
    233      -7.0807      1.00000
    234      -7.0444      1.00000
    235      -7.0319      1.00000
    236      -7.0068      1.00000
    237      -6.9635      1.00000
    238      -6.9083      1.00000
    239      -6.8507      1.00000
    240      -6.7754      1.00000
    241      -6.7578      1.00000
    242      -6.7234      1.00000
    243      -6.6510      1.00000
    244      -6.5871      1.00000
    245      -6.5601      1.00000
    246      -6.4989      1.00000
    247      -6.4440      1.00000
    248      -6.4269      1.00000
    249      -6.4069      1.00000
    250      -6.3803      1.00000
    251      -6.3288      1.00000
    252      -6.3151      1.00000
    253      -6.2710      1.00000
    254      -6.2501      1.00000
    255      -6.1997      1.00000
    256      -6.1321      1.00000
    257      -6.1082      1.00000
    258      -6.0830      1.00000
    259      -6.0623      1.00000
    260      -6.0418      1.00000
    261      -6.0077      1.00000
    262      -5.9782      1.00000
    263      -5.9678      1.00000
    264      -5.9259      1.00000
    265      -5.8982      1.00000
    266      -5.8456      1.00000
    267      -5.8292      1.00000
    268      -5.8161      1.00000
    269      -5.8064      1.00000
    270      -5.7763      1.00000
    271      -5.7713      1.00000
    272      -5.7237      1.00000
    273      -5.6894      1.00000
    274      -5.6829      1.00000
    275      -5.6591      1.00000
    276      -5.6383      1.00000
    277      -5.6303      1.00000
    278      -5.6071      1.00000
    279      -5.5846      1.00000
    280      -5.5772      1.00000
    281      -5.5732      1.00000
    282      -5.5500      1.00000
    283      -5.5068      1.00000
    284      -5.4273      1.00000
    285      -5.4171      1.00000
    286      -5.4034      1.00000
    287      -5.3659      1.00000
    288      -5.3449      1.00000
    289      -5.3135      1.00000
    290      -5.2858      1.00000
    291      -5.2635      1.00000
    292      -5.2568      1.00000
    293      -5.2295      1.00000
    294      -5.2224      1.00000
    295      -5.2006      1.00000
    296      -5.1779      1.00000
    297      -5.1586      1.00000
    298      -5.1253      1.00000
    299      -5.1245      1.00000
    300      -5.1029      1.00000
    301      -5.0903      1.00000
    302      -5.0227      1.00000
    303      -5.0124      1.00000
    304      -4.9954      1.00000
    305      -4.9604      1.00000
    306      -4.9441      1.00000
    307      -4.9157      1.00000
    308      -4.8759      1.00000
    309      -4.8582      1.00000
    310      -4.8534      1.00000
    311      -4.8175      1.00000
    312      -4.7931      1.00000
    313      -4.6936      1.00000
    314      -4.6385      1.00000
    315      -4.5223      1.00000
    316      -4.5096      1.00000
    317      -4.4606      1.00000
    318      -4.4339      1.00000
    319      -4.3611      1.00000
    320      -4.3196      1.00000
    321      -4.2548      1.00000
    322      -4.2431      1.00000
    323      -4.1765      1.00000
    324      -4.1387      1.00000
    325      -4.1263      1.00000
    326      -4.1134      1.00000
    327      -4.0751      1.00000
    328      -4.0652      1.00000
    329      -4.0371      1.00000
    330      -4.0201      1.00000
    331      -4.0080      1.00000
    332      -3.9509      1.00000
    333      -3.9272      1.00000
    334      -3.9136      1.00000
    335      -3.8990      1.00000
    336      -3.8809      1.00000
    337      -3.8568      1.00000
    338      -3.8444      1.00000
    339      -3.8300      1.00000
    340      -3.8004      1.00000
    341      -3.7510      1.00000
    342      -3.7008      1.00000
    343      -3.6568      1.00000
    344      -3.6364      1.00000
    345      -3.6017      1.00000
    346      -3.5698      1.00000
    347      -3.5298      1.00000
    348      -3.5091      1.00000
    349      -3.4966      1.00000
    350      -3.4895      1.00000
    351      -3.4615      1.00000
    352      -3.4574      1.00000
    353      -3.4151      1.00000
    354      -3.4050      1.00000
    355      -3.3991      1.00000
    356      -3.3753      1.00000
    357      -3.3601      1.00000
    358      -3.3304      1.00000
    359      -3.3047      1.00000
    360      -3.2869      1.00000
    361      -3.2595      1.00000
    362      -3.2244      1.00000
    363      -3.2169      1.00000
    364      -3.1915      1.00000
    365      -3.1401      1.00000
    366      -2.9820      1.00000
    367      -2.9395      1.00000
    368      -2.8858      1.00000
    369      -2.8483      1.00000
    370      -2.7687      1.00000
    371      -2.7554      1.00000
    372      -2.5768      1.00000
    373      -2.4842      1.00000
    374      -2.2258      1.00000
    375      -2.0387      1.00000
    376      -1.9926      1.00000
    377      -1.9249      1.00000
    378      -1.9011      1.00000
    379      -1.8833      1.00000
    380      -1.8744      1.00000
    381       0.1205      1.00000
    382       0.2055      1.00000
    383       0.2085      1.00000
    384       0.2800      1.00000
    385       0.4697      1.00000
    386       2.5083      0.00000
    387       3.4292      0.00000
    388       4.1193      0.00000
    389       4.1609      0.00000
    390       4.5399      0.00000
    391       4.5755      0.00000
    392       4.7260      0.00000
    393       4.9649      0.00000
    394       4.9720      0.00000
    395       5.0460      0.00000
    396       5.1822      0.00000
    397       5.2411      0.00000
    398       5.3909      0.00000
    399       5.4278      0.00000
    400       5.4729      0.00000
    401       5.5538      0.00000
    402       5.5991      0.00000
    403       5.6326      0.00000
    404       5.6949      0.00000
    405       5.7984      0.00000
    406       5.8344      0.00000
    407       5.8478      0.00000
    408       5.8657      0.00000
    409       5.9157      0.00000
    410       6.0247      0.00000
    411       6.0577      0.00000
    412       6.1643      0.00000
    413       6.2467      0.00000
    414       6.3015      0.00000
    415       6.3361      0.00000
    416       6.3623      0.00000
    417       6.3910      0.00000
    418       6.4288      0.00000
    419       6.5312      0.00000
    420       6.5829      0.00000
    421       6.6302      0.00000
    422       6.6795      0.00000
    423       6.6949      0.00000
    424       6.7598      0.00000
    425       6.8371      0.00000
    426       6.8619      0.00000
    427       6.9037      0.00000
    428       6.9186      0.00000
    429       6.9486      0.00000
    430       6.9715      0.00000
    431       6.9759      0.00000
    432       7.0307      0.00000
    433       7.0424      0.00000
    434       7.0930      0.00000
    435       7.1261      0.00000
    436       7.1394      0.00000
    437       7.1740      0.00000
    438       7.1970      0.00000
    439       7.2002      0.00000
    440       7.2333      0.00000
    441       7.2365      0.00000
    442       7.2965      0.00000
    443       7.3079      0.00000
    444       7.3299      0.00000
    445       7.3815      0.00000
    446       7.4159      0.00000
    447       7.4461      0.00000
    448       7.4696      0.00000
    449       7.4821      0.00000
    450       7.4867      0.00000
    451       7.5025      0.00000
    452       7.5620      0.00000
    453       7.5714      0.00000
    454       7.6305      0.00000
    455       7.6520      0.00000
    456       7.6762      0.00000
    457       7.6940      0.00000
    458       7.7255      0.00000
    459       7.7470      0.00000
    460       7.8034      0.00000
    461       7.8090      0.00000
    462       7.8201      0.00000
    463       7.8335      0.00000
    464       7.8724      0.00000
    465       7.8997      0.00000
    466       7.9203      0.00000
    467       7.9479      0.00000
    468       7.9860      0.00000
    469       8.0016      0.00000
    470       8.0113      0.00000
    471       8.0403      0.00000
    472       8.0932      0.00000
    473       8.1153      0.00000
    474       8.1316      0.00000
    475       8.1418      0.00000
    476       8.1734      0.00000
    477       8.2206      0.00000
    478       8.2445      0.00000
    479       8.2788      0.00000
    480       8.2961      0.00000
    481       8.3153      0.00000
    482       8.3485      0.00000
    483       8.3575      0.00000
    484       8.4294      0.00000
    485       8.4533      0.00000
    486       8.4875      0.00000
    487       8.5078      0.00000
    488       8.5114      0.00000
    489       8.5692      0.00000
    490       8.5865      0.00000
    491       8.6197      0.00000
    492       8.6616      0.00000
    493       8.6874      0.00000
    494       8.7125      0.00000
    495       8.7731      0.00000
    496       8.8036      0.00000
    497       8.8173      0.00000
    498       8.8467      0.00000
    499       8.8699      0.00000
    500       8.9404      0.00000
    501       8.9573      0.00000
    502       9.0056      0.00000
    503       9.0163      0.00000
    504       9.0336      0.00000
    505       9.0710      0.00000
    506       9.1512      0.00000
    507       9.1788      0.00000
    508       9.1909      0.00000
    509       9.2173      0.00000
    510       9.2465      0.00000
    511       9.2818      0.00000
    512       9.2854      0.00000
    513       9.3500      0.00000
    514       9.3582      0.00000
    515       9.4029      0.00000
    516       9.4552      0.00000
    517       9.4975      0.00000
    518       9.5249      0.00000
    519       9.5399      0.00000
    520       9.5893      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
-79.952  15.961 -16.247   0.006  -0.001  -0.001   0.007  -0.002
 15.961   3.732  -6.562  -0.002   0.007  -0.007  -0.003   0.008
-16.247  -6.562  15.494   0.003  -0.009   0.009  -0.003  -0.001
  0.006  -0.002   0.003 -72.918   0.027   0.030 -63.580   0.023
 -0.001   0.007  -0.009   0.027 -72.908  -0.008   0.023 -63.571
 -0.001  -0.007   0.009   0.030  -0.008 -72.911   0.026  -0.008
  0.007  -0.003  -0.003 -63.580   0.023   0.026 -55.491   0.019
 -0.002   0.008  -0.001   0.023 -63.571  -0.008   0.019 -55.482
 -0.001  -0.007   0.005   0.026  -0.008 -63.573   0.022  -0.007
  0.016   0.004  -0.030   8.770   0.017   0.013   5.177   0.014
 -0.035  -0.016   0.057   0.017   8.769   0.002   0.014   5.169
  0.025   0.014  -0.029   0.013   0.002   8.774   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.010   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.001  -0.003  -0.010
 -0.013  -0.003  -0.041  -0.002   0.006  -0.012  -0.002   0.002
  0.006   0.001   0.030  -0.009  -0.001   0.003  -0.007   0.001
 -0.031   0.003   0.008  -0.002  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.008
 -0.001  -0.000  -0.004   0.007   0.012   0.000   0.006   0.014
 -0.019  -0.010   0.086  -0.002  -0.019   0.031  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.018   0.011   0.007
  0.027   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.017   0.003
 -0.003  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.036   0.037  -0.015   0.004   0.033  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.013  -0.016   0.034  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.024  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.018  -0.005   0.021  -0.015
 -0.005  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.021
  0.002   0.005   0.002  -0.000   0.010   0.025  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.027   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.012   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.922  15.921 -16.243   0.009   0.014  -0.023   0.008   0.013
 15.921   3.753  -6.500  -0.004  -0.001   0.006  -0.004  -0.001
-16.243  -6.500  15.864   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.805   0.011   0.020 -63.494   0.010
  0.014  -0.001   0.031   0.011 -72.803   0.008   0.010 -63.485
 -0.023   0.006  -0.038   0.020   0.008 -72.816   0.016  -0.004
  0.008  -0.004  -0.001 -63.494   0.010   0.016 -55.422   0.009
  0.013  -0.001   0.019   0.010 -63.485  -0.004   0.009 -55.409
 -0.021   0.006  -0.021   0.016  -0.004 -63.489   0.013  -0.011
  0.016   0.004  -0.012   8.874  -0.005   0.012   5.282  -0.006
  0.012  -0.001  -0.028  -0.005   8.796   0.110  -0.006   5.197
 -0.033  -0.005   0.051   0.012   0.110   8.731   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.008  -0.002
  0.011   0.003  -0.006  -0.010   0.015  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.011  -0.003  -0.002  -0.012
  0.001  -0.057   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.001   0.037  -0.044  -0.010   0.010  -0.013  -0.008   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.009   0.006  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.011
 -0.001  -0.001  -0.004   0.006   0.005  -0.000   0.005   0.003
 -0.088   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.012  -0.007   0.013   0.011  -0.005
  0.023   0.004  -0.001  -0.033   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.002   0.017   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.023
  0.167   0.074  -0.038   0.002  -0.045   0.034   0.003  -0.043
 -0.109  -0.047   0.025  -0.010   0.008  -0.038  -0.011   0.008
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.029  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.002  -0.025
  0.003   0.003   0.007  -0.002   0.034  -0.047  -0.002   0.024
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.007  -0.004  -0.009  -0.016  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.029  -0.049   0.005   0.027
  0.003  -0.004   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.069   0.094   0.004  -0.073
  0.008   0.001   0.005   0.010   0.035  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.106  -0.001  -0.118   0.138  -0.019   0.127  -0.148   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.273
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.012   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.138  -0.002   0.011   2.373  -0.419  -0.012  -0.414   0.447   0.000   0.013  -0.011  -0.033   0.007   0.006  -0.042
 -0.001  -0.019   0.002  -0.025  -0.419   2.566   0.027   0.447  -0.620  -0.000  -0.011   0.017  -0.012  -0.017  -0.012   0.109
 -0.001   0.127   0.000  -0.055  -0.012   0.027   0.079   0.012  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.035
 -0.000  -0.148   0.002  -0.012  -0.414   0.447   0.012   0.463  -0.477  -0.000  -0.012   0.012   0.036  -0.008  -0.007   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.620  -0.029  -0.477   0.682   0.001   0.012  -0.017   0.013   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.013  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.012  -0.058   0.036   0.013   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.009
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.007   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.273  -0.000  -0.032  -0.042   0.109   0.035   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.009   0.005   1.910
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.052  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.062
  0.000  -0.007  -0.000   0.007   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.606  -0.001  -0.056   0.333  -0.332   0.061  -0.363   0.363  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.237
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.056   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.044   0.048   0.008   0.007
  0.000   0.333  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.123
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.185   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.126
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.009  -0.007
 -0.000  -0.363   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.134
  0.001   0.363  -0.001  -0.025   0.173  -0.185   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.137
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.044  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.002
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.009  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.237   0.002   0.007  -0.123   0.126  -0.007   0.134  -0.137   0.000  -0.005   0.005   0.002  -0.009  -0.002   0.075
  0.001   0.161  -0.001   0.006   0.051  -0.104  -0.006  -0.055   0.113   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.006  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2650: real time      0.2656
    STRESS:  cpu time      2.7783: real time      2.7849
    FORCOR:  cpu time      0.4361: real time      0.4371
    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   986.29428   986.29428   986.29428
  Ewald   -1609.49557  -446.59066 -3376.49254 -1656.75188 -2190.14104 -2484.88911
  Hartree 21402.53701 22706.03406 20022.60436 -1518.18091 -1989.85205 -2286.69628
  E(xc)   -4580.44345 -4579.94395 -4579.40753    -0.08412     0.01238    -0.24201
  Local  -35163.76469-37647.74100-32027.36056  3171.97325  4181.33780  4763.96061
  n-local   437.70651   425.56829   418.57567    -0.26754    -0.23155     3.80984
  augment  3756.91111  3761.47566  3760.82944     0.48599    -0.12007     1.12462
  Kinetic 14769.62816 14794.24356 14794.21091     2.82209    -0.99671     2.93206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62663    -0.65976    -0.74598    -0.00312     0.00877    -0.00028
  in kB      -0.43259    -0.45546    -0.51498    -0.00216     0.00605    -0.00019
  external pressure =       -0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.85
      direct lattice vectors                 reciprocal lattice vectors
    13.621121610  0.041656720  0.084895019     0.073288151  0.041896699 -0.000142497
    -6.773777302 11.848666807 -0.123424067    -0.000261744  0.084254850  0.000653408
     0.091398909 -0.111051936 14.356407406    -0.000435632  0.000476599  0.069661769

  length of vectors
    13.621449862 13.648816708 14.357127843     0.084418640  0.084257790  0.069664762


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.340E+01 -.355E+01 0.627E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.230E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.791E+01 0.190E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.107E+01 -.201E+01 -.137E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.384E+02   -.123E+01 0.250E+01 0.204E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.810E+00 -.683E+00 -.583E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.255E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.367E+00
   -.166E+03 -.515E+02 -.319E+01   0.172E+03 0.466E+02 0.644E+01   -.584E+01 0.492E+01 -.324E+01
   -.189E+03 -.433E+01 0.760E+02   0.193E+03 0.520E+01 -.817E+02   -.412E+01 -.863E+00 0.564E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.869E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.543E+00 0.640E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.338E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.970E+00 0.142E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.202E+01
   0.245E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.133E+03   -.827E+01 0.422E-01 0.367E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.278E+01 -.430E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.863E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.119E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.481E+02 -.922E+02   0.368E+01 -.642E+01 0.701E+01
   -.454E+02 -.328E+03 -.129E+03   0.374E+02 0.328E+03 0.133E+03   0.803E+01 -.416E+00 -.416E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.689E+01 -.553E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.434E+00 0.411E+00
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 -----------------------------------------------------------------------------------------------
   -.151E+02 0.660E+01 0.669E+00   -.654E-12 -.625E-12 -.533E-13   0.151E+02 -.671E+01 -.386E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12172      3.60497     10.62268         0.025495     -0.021270      0.001681
     -1.23407      2.60812     12.70902         0.013036     -0.002524     -0.002511
      8.17507      9.17236      1.53233        -0.014146      0.005728      0.002070
      3.04056      7.83716      7.86457        -0.008388     -0.000765     -0.002772
      3.87567      3.91917      6.45345         0.000088     -0.001196      0.004836
     -1.18626     10.43842     11.16819         0.003770     -0.001174      0.006786
      4.95235      9.10539      1.39325        -0.005526     -0.000197      0.001601
      8.11684      1.35090      3.10399        -0.002705     -0.001233     -0.005708
      1.97598      2.64594     12.84828         0.007855      0.005374     -0.000559
     -3.61978     11.63081     12.91061        -0.001570      0.005195     -0.002968
      5.44792      8.95164     12.68611        -0.003297      0.000893     -0.004703
      1.50065      2.83530      1.56411         0.004179      0.000626      0.004689
     10.56991      0.13768      1.38576        -0.002257      0.000385      0.002453
     -1.46828      5.22339      7.88824         0.001704      0.000237     -0.008715
      9.65857      3.95642      3.23525        -0.001222     -0.000513     -0.003165
      5.11505      1.16746      3.25453        -0.000087     -0.004286     -0.001974
      1.74212      5.17689     11.10489         0.000982     -0.002593      0.000875
      8.41661      1.13609      6.18120        -0.003418     -0.001382     -0.008131
     -1.48656     10.64627      8.08661         0.001754     -0.001343     -0.000433
      5.21751      6.65681      3.19007        -0.001184      0.001666      0.001134
      1.82655     10.63140     11.00699         0.001632     -0.000971      0.001210
     -2.70071      7.83177     11.03608         0.002455      0.000066      0.001006
      8.41233      6.55236      6.38142         0.000503     -0.002584      0.003048
     -1.35261      5.09213     11.09186         0.007136      0.007939      0.006406
      5.34662      1.31046      6.48241         0.004039     -0.000420      0.004692
      5.34731      6.61400      6.42793         0.002903     -0.004547      0.002933
     -3.01621      7.89623      7.96051         0.005248     -0.004614     -0.006594
      3.65057      3.91389      3.29815         0.000443      0.003086     -0.001034
      3.25576      7.87253     11.03306        -0.002448     -0.006202      0.014790
      9.96271      3.87559      6.30777        -0.000648      0.001542     -0.000730
      2.72880      0.00166      1.82261         0.001226      0.004216      0.006253
      1.56899      5.20034      7.84748        -0.004123      0.000745      0.004400
      1.60694     10.46357      7.78737        -0.007751      0.003858     -0.004972
     -5.07624      9.00281     12.85337        -0.003559      0.005275     -0.009164
      8.32090      6.69775      3.19763        -0.005994     -0.007526     -0.005385
      4.21418     11.78094     12.45393         0.002265     -0.002910     -0.005407
     12.02633      2.78326      1.40870         0.005043     -0.006262      0.006748
     11.94597      1.27914      1.54481         0.004439      0.011903      0.005702
     -1.30992      8.81081     11.01097         0.005271      0.003909      0.007255
      0.06716      5.35583     11.57906        -0.025932     -0.001779      0.002269
     -1.95489      6.85054      7.55557        -0.002973     -0.002656     -0.012837
      2.16269      6.55835      7.34537         0.006122      0.014387     -0.004921
      6.80447      1.53422      6.82512        -0.019180     -0.002631     -0.000138
      5.19929     10.63919     12.22282        -0.006919      0.003143     -0.008279
      6.60934      9.22928      1.54462         0.008034      0.003718      0.002517
     -5.00479     10.51156     12.73143        -0.003236     -0.007599     -0.005850
      8.26783      2.97616      3.26646         0.001790     -0.001219      0.002961
      4.77997      5.21977      6.83585         0.011597      0.017608      0.003879
      4.45432      2.74113      2.80774        -0.013958      0.011777      0.005381
      2.46853      9.06371     11.50176        -0.004501      0.016709      0.002728
      0.14210     10.23462      7.48110         0.009103      0.001404     -0.002963
      8.89440      4.92027      6.69226         0.003487      0.000933      0.004819
      0.33926      2.55636     12.63498        -0.008506     -0.002950      0.000045
      1.74561      1.15105      2.03001         0.004545      0.002488      0.009058
      6.89458      6.38503      2.77315         0.009361      0.000531      0.000308
     11.00014      3.54116      2.20760         0.006964     -0.000638     -0.000878
     -2.25702     10.91863     12.24558         0.007396     -0.001760      0.000512
     -1.84727      3.74926     11.70927         0.007856      0.001389      0.001251
     11.20014      4.07896      7.18373        -0.004955     -0.004983     -0.001238
      4.51518      7.67546      7.20017        -0.005914     -0.002862      0.005655
      4.73722      0.13520      7.20359         0.003240      0.015133     -0.005607
      4.71874      7.97158     11.39753        -0.004410     -0.000926     -0.003827
      4.49892      7.93966      2.39070         0.000444     -0.000306      0.002404
      3.84889      0.02693      2.84744         0.001508     -0.003508      0.000804
     -4.27078      7.69152      7.11199         0.000100     -0.000044     -0.001439
      2.47995      3.79749     11.80007        -0.012454     -0.003314      0.012111
      2.21492      3.84599      2.82680         0.009031      0.004904      0.009466
      3.08444     11.76722     11.43915        -0.008301     -0.004396     -0.008545
      8.77802      8.03279      2.53965        -0.008955     -0.002052     -0.004087
      2.20394     11.62270      7.03254        -0.004292     -0.016504      0.011216
      2.44376      4.08725      7.21378        -0.001075     -0.000281      0.002774
     -4.05605      8.25947     12.03459        -0.005319      0.003241     -0.002295
      9.20618      0.85268      2.05226        -0.005335      0.003843     -0.004686
     -0.19822      3.22804      1.66088        -0.001706     -0.004381      0.001833
      0.29377     10.86557     11.63726         0.013736     -0.001129      0.001929
     -2.30117      6.17730     11.53090         0.008377     -0.009884      0.003101
      0.18617      5.05987      7.28446        -0.003603     -0.003051     -0.002805
      2.37384      9.16561      7.26976         0.003885     -0.014548      0.003607
      4.57343      2.59484      7.00699         0.006949     -0.005849     -0.001472
      7.14814      8.55712     12.60617         0.004301      0.004799     -0.005417
      4.33091     10.48978      1.84891        -0.004006     -0.004969      0.000324
      2.64158      1.28204     12.41184         0.009077     -0.010646     -0.000568
      9.27674      5.61855      2.75674        -0.011658      0.005031     -0.005334
      6.75051      6.70948      6.93964        -0.007391      0.000532     -0.002136
      6.63964      0.95319      2.59514        -0.001333      0.006004     -0.005242
     -2.48240      9.28120      7.66110        -0.001073     -0.014617     -0.001261
      2.62860      6.59639     11.53276         0.007673      0.022152      0.004246
      4.30605      5.20954      2.91804        -0.005805     -0.012128      0.001289
     11.77712      1.24890     12.27453         0.003768      0.000524     -0.005537
     -4.83284     10.53275      1.98220        -0.003048     -0.002488      0.002325
      9.42876      2.48883      6.59759         0.005803      0.016042     -0.010135
     11.81487      3.04890     14.26092         0.006595     -0.006066     -0.008606
     -1.48427     11.08914      9.70975         0.007345     -0.005307      0.010338
     -1.37899      4.89281      9.58295         0.001231      0.011346      0.016224
      3.18553      7.82003      9.44930        -0.012447      0.000490     -0.013354
      5.08252      1.23727      5.00399         0.001985      0.001310      0.009792
      4.76784      8.62799     14.20822         0.001018     -0.001327     -0.005319
     -3.48464     11.82570      0.30279        -0.005870      0.000723      0.009428
     10.36438      4.06741      4.85167        -0.001770      0.009727      0.003327
      5.17630      6.84054      4.96055         0.002342     -0.005938      0.015853
     -3.39423      7.69996      9.42106         0.010155     -0.007988     -0.005079
      1.64186      5.13823      9.33739        -0.006798      0.010939     -0.016035
      3.58391      3.87514      4.88214         0.005834      0.005574     -0.005812
     10.44918     -0.03042     13.98073         0.008340      0.001026     -0.019974
     -4.83327      8.73407     -0.00803        -0.007779      0.005217      0.001592
      8.36815      0.68624      4.56232        -0.007186     -0.005230     -0.016026
      1.90873     10.55297      9.25796        -0.002950     -0.003245      0.016736
      2.13851      3.17333      0.01701         0.000926     -0.002032      0.007043
      8.38741      6.93726      4.69860        -0.002416     -0.009545     -0.007086
 -----------------------------------------------------------------------------------
    total drift:                                0.018151     -0.109403      0.283427


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04514309 eV

  energy  without entropy=    -1007.04514309  energy(sigma->0) =    -1007.04514309
 
 d Force = 0.1880917E-04[ 0.143E-04, 0.233E-04]  d Energy =-0.1382054E-05 0.202E-04
 d Force =-0.1637325E+01[-0.164E+01,-0.164E+01]  d Ewald  =-0.1236211E+01-0.401E+00


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


    POTLOK:  cpu time      2.3103: real time      2.3158


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


 stress matrix after NEB project (eV)
     -0.62663     -0.00390     -0.00028
     -0.00312     -0.65976      0.01080
      0.00019      0.00877     -0.74598
  FORCES: max atom, RMS     0.033245    0.011980
  FORCE total and by dimension    0.125075    0.025932
  Stress total and by dimension    1.176711    0.745978


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


    WAVPRE:  cpu time      0.0223: real time      0.0225
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46411.27 KBytes
  max/ min on nodes  :       1788.90       1034.74

    ORTHCH:  cpu time      0.1679: real time      0.1683
    POTLOK:  cpu time      2.3587: real time      2.3643
    EDDIAG:  cpu time      0.4843: real time      0.4854
     LOOP+:  cpu time     68.2644: real time     68.4322


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




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


    TRIAL :  cpu time      2.7778: real time      2.7844
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7851: real time      2.7917

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5744743E-04  (-0.1716422E-03)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2811919 magnetization       0.0552144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64132.87510633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74842221
  PAW double counting   =     84594.16938880   -92028.64207048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.16393301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04519889 eV

  energy without entropy =    -1007.04519889  energy(sigma->0) =    -1007.04519889


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




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


    TRIAL :  cpu time      2.6905: real time      2.6968
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6986: real time      2.7053

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.1061233E-04  (-0.1061272E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2811919 magnetization       0.0552144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64132.87510633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74842221
  PAW double counting   =     84594.16938880   -92028.64207048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.16394362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520950 eV

  energy without entropy =    -1007.04520950  energy(sigma->0) =    -1007.04520950


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




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


    TRIAL :  cpu time      1.7769: real time      1.7811
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7782: real time      1.7824

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.5428592E-06  (-0.5415527E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2811919 magnetization       0.0552144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64132.87510633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74842221
  PAW double counting   =     84594.16938880   -92028.64207048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.16394416
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04521005 eV

  energy without entropy =    -1007.04521005  energy(sigma->0) =    -1007.04521005


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




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


    TRIAL :  cpu time      1.7157: real time      1.7199
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7166: real time      1.7213

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.1872540E-06  (-0.1885863E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2811919 magnetization       0.0552144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64132.87510633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74842221
  PAW double counting   =     84594.16938880   -92028.64207048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.16394435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04521023 eV

  energy without entropy =    -1007.04521023  energy(sigma->0) =    -1007.04521023


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




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


    TRIAL :  cpu time      1.5579: real time      1.5615
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      1.7089: real time      1.7133

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1197186E-06  (-0.1176912E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2714546 magnetization       0.0544630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64132.87510633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74842221
  PAW double counting   =     84594.16938880   -92028.64207048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.16394447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04521035 eV

  energy without entropy =    -1007.04521035  energy(sigma->0) =    -1007.04521035


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




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


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.8101: real time      1.8144
    TRIAL :  cpu time      1.8206: real time      1.8251
    CORREC:  cpu time      3.2200: real time      3.2279
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4738: real time      7.4923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6624490E-04  (-0.3928462E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2699596 magnetization       0.0544051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64134.26031879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84166390
  PAW double counting   =     84593.04697968   -92027.03199339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.35957542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514411 eV

  energy without entropy =    -1007.04514411  energy(sigma->0) =    -1007.04514411


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




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


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.9192: real time      1.9237
    TRIAL :  cpu time      1.8657: real time      1.8704
    CORREC:  cpu time      3.2311: real time      3.2390
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4239168E-04  (-0.4780628E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2702194 magnetization       0.0543439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64133.94493885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82898599
  PAW double counting   =     84592.76334346   -92026.60894902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.80172799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04518650 eV

  energy without entropy =    -1007.04518650  energy(sigma->0) =    -1007.04518650


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




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


    POTLOK:  cpu time      0.4734: real time      0.4745
    SETDIJ:  cpu time      1.8618: real time      1.8662
    TRIAL :  cpu time      1.8114: real time      1.8159
    CORREC:  cpu time      3.2009: real time      3.2088
    EDDIAG:  cpu time      0.5172: real time      0.5184
    CHARGE:  cpu time      0.1807: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      8.0463: real time      8.0664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2796805E-05  (-0.2267982E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2701076 magnetization       0.0543690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.35538331
  Ewald energy   TEWEN  =     -5431.91412500
  -Hartree energ DENC   =    -64133.90033799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82559020
  PAW double counting   =     84592.99775453   -92026.89258629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.79370966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04518930 eV

  energy without entropy =    -1007.04518930  energy(sigma->0) =    -1007.04518930


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


  average scaling for gradient   0.8385


 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 -86.0486       2 -53.7318       3 -53.6356       4 -55.0037       5 -54.9845
       6 -50.9551       7 -51.6309       8 -50.9500       9 -52.1412      10-104.4857
      11-105.3428      12-105.4673      13-104.3765      14-106.1816      15-105.2176
      16-105.1782      17-106.0625      18-105.2252      19-105.2324      20-105.6786
      21-105.1580      22-105.1999      23-106.1307      24 -85.3944      25 -85.3481
      26 -86.4665      27 -84.8957      28 -85.4760      29 -85.4965      30 -84.9141
      31 -85.0043      32 -86.4867      33 -85.3958      34 -84.9522      35 -85.3403
      36 -84.9351      37 -84.9591      38-124.8377      39-123.2565      40-125.5477
      41-125.3573      42-127.3651      43-125.3474      44-125.0536      45-124.8986
      46-124.8707      47-123.2521      48-127.3340      49-125.3947      50-125.3760
      51-125.3990      52-125.3608      53-125.1619      54-125.1463      55-125.4855
      56-125.1289      57-123.0332      58-126.2026      59-125.3046      60-127.2566
      61-125.2877      62-125.3763      63-123.6504      64-125.0386      65-125.2672
      66-124.7943      67-125.3864      68-124.9792      69-126.1727      70-125.3142
      71-127.2456      72-125.1271      73-122.9832      74-125.1474      75-123.1484
      76-125.2847      77-126.2354      78-126.7077      79-126.6381      80-125.1351
      81-123.2560      82-123.6016      83-125.2554      84-126.2333      85-123.1453
      86-125.0912      87-125.6031      88-125.5497      89-126.0424      90-126.0578
      91-125.1076      92-125.9983      93-123.1672      94-125.6880      95-126.9393
      96-125.4149      97-123.5567      98-124.9465      99-125.0055     100-126.2817
     101-125.0008     102-126.3624     103-126.8648     104-124.8504     105-125.9434
     106-123.1802     107-125.4562     108-123.8761     109-125.6290
 
 
 
 E-fermi :   1.3861     XC(G=0):  -6.6436     alpha+bet : -6.0598

 Fermi energy:         1.3860864260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9552      1.00000
      2    -140.9364      1.00000
      3    -139.6802      1.00000
      4    -139.5837      1.00000
      5    -138.0760      1.00000
      6    -137.5639      1.00000
      7    -136.8887      1.00000
      8    -136.8841      1.00000
      9    -113.4368      1.00000
     10    -107.0065      1.00000
     11    -106.9550      1.00000
     12    -106.8880      1.00000
     13    -106.5021      1.00000
     14    -106.2928      1.00000
     15    -106.1681      1.00000
     16    -106.0577      1.00000
     17    -106.0478      1.00000
     18    -106.0417      1.00000
     19    -106.0250      1.00000
     20    -105.9993      1.00000
     21    -105.9788      1.00000
     22    -105.3073      1.00000
     23    -105.1983      1.00000
     24     -95.1932      1.00000
     25     -95.1813      1.00000
     26     -95.1792      1.00000
     27     -95.1614      1.00000
     28     -95.1500      1.00000
     29     -95.1326      1.00000
     30     -93.9085      1.00000
     31     -93.9034      1.00000
     32     -93.8800      1.00000
     33     -93.8124      1.00000
     34     -93.8091      1.00000
     35     -93.7796      1.00000
     36     -92.3363      1.00000
     37     -92.2851      1.00000
     38     -92.2560      1.00000
     39     -91.8334      1.00000
     40     -91.7567      1.00000
     41     -91.7495      1.00000
     42     -91.1146      1.00000
     43     -91.1093      1.00000
     44     -91.1005      1.00000
     45     -91.0969      1.00000
     46     -91.0945      1.00000
     47     -91.0892      1.00000
     48     -69.4183      1.00000
     49     -69.3531      1.00000
     50     -69.2591      1.00000
     51     -66.7555      1.00000
     52     -66.7323      1.00000
     53     -66.7179      1.00000
     54     -66.7049      1.00000
     55     -66.6796      1.00000
     56     -66.6674      1.00000
     57     -66.6572      1.00000
     58     -66.6107      1.00000
     59     -66.5827      1.00000
     60     -66.2760      1.00000
     61     -66.2344      1.00000
     62     -66.1807      1.00000
     63     -66.0417      1.00000
     64     -66.0313      1.00000
     65     -65.9902      1.00000
     66     -65.9192      1.00000
     67     -65.9070      1.00000
     68     -65.8624      1.00000
     69     -65.8173      1.00000
     70     -65.8063      1.00000
     71     -65.7953      1.00000
     72     -65.7931      1.00000
     73     -65.7880      1.00000
     74     -65.7856      1.00000
     75     -65.7760      1.00000
     76     -65.7724      1.00000
     77     -65.7667      1.00000
     78     -65.7475      1.00000
     79     -65.7462      1.00000
     80     -65.7436      1.00000
     81     -65.7373      1.00000
     82     -65.7286      1.00000
     83     -65.7279      1.00000
     84     -65.7099      1.00000
     85     -65.6685      1.00000
     86     -65.6473      1.00000
     87     -65.0750      1.00000
     88     -65.0411      1.00000
     89     -64.9914      1.00000
     90     -64.9703      1.00000
     91     -64.9318      1.00000
     92     -64.8783      1.00000
     93     -26.1233      1.00000
     94     -25.7743      1.00000
     95     -25.1309      1.00000
     96     -24.9951      1.00000
     97     -24.8157      1.00000
     98     -24.7883      1.00000
     99     -24.7741      1.00000
    100     -24.7439      1.00000
    101     -24.4563      1.00000
    102     -24.4426      1.00000
    103     -24.2949      1.00000
    104     -24.2628      1.00000
    105     -24.2477      1.00000
    106     -24.2285      1.00000
    107     -24.1445      1.00000
    108     -23.8016      1.00000
    109     -23.6876      1.00000
    110     -23.3518      1.00000
    111     -23.0964      1.00000
    112     -23.0620      1.00000
    113     -23.0209      1.00000
    114     -22.9905      1.00000
    115     -22.9704      1.00000
    116     -22.9303      1.00000
    117     -22.8679      1.00000
    118     -22.7957      1.00000
    119     -22.4317      1.00000
    120     -22.4160      1.00000
    121     -22.3049      1.00000
    122     -22.2623      1.00000
    123     -22.2334      1.00000
    124     -22.2148      1.00000
    125     -22.1731      1.00000
    126     -22.1711      1.00000
    127     -22.1484      1.00000
    128     -22.1299      1.00000
    129     -22.1204      1.00000
    130     -22.1042      1.00000
    131     -22.0493      1.00000
    132     -22.0049      1.00000
    133     -21.9927      1.00000
    134     -21.9466      1.00000
    135     -21.8986      1.00000
    136     -21.8956      1.00000
    137     -21.7914      1.00000
    138     -21.7786      1.00000
    139     -21.7702      1.00000
    140     -21.7605      1.00000
    141     -21.7190      1.00000
    142     -21.6911      1.00000
    143     -21.6853      1.00000
    144     -21.6768      1.00000
    145     -21.6369      1.00000
    146     -21.6136      1.00000
    147     -21.6031      1.00000
    148     -21.5905      1.00000
    149     -21.5168      1.00000
    150     -21.4618      1.00000
    151     -21.1610      1.00000
    152     -20.5115      1.00000
    153     -20.4989      1.00000
    154     -20.4176      1.00000
    155     -20.3439      1.00000
    156     -19.9099      1.00000
    157     -19.8138      1.00000
    158     -19.5639      1.00000
    159     -19.3676      1.00000
    160     -19.3601      1.00000
    161     -19.2888      1.00000
    162     -19.2754      1.00000
    163     -19.2151      1.00000
    164     -19.1609      1.00000
    165     -14.6577      1.00000
    166     -13.7823      1.00000
    167     -13.4501      1.00000
    168     -13.1506      1.00000
    169     -13.0304      1.00000
    170     -12.7643      1.00000
    171     -12.4796      1.00000
    172     -12.4496      1.00000
    173     -12.0343      1.00000
    174     -11.9445      1.00000
    175     -11.9115      1.00000
    176     -11.7182      1.00000
    177     -11.6766      1.00000
    178     -11.6109      1.00000
    179     -11.3756      1.00000
    180     -11.2847      1.00000
    181     -11.0980      1.00000
    182     -10.8308      1.00000
    183     -10.5187      1.00000
    184     -10.4534      1.00000
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    520       9.5873      0.00000
 Fermi energy:         1.3860864260

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9554      1.00000
      2    -140.9363      1.00000
      3    -139.6799      1.00000
      4    -139.5838      1.00000
      5    -138.0750      1.00000
      6    -137.5639      1.00000
      7    -136.8887      1.00000
      8    -136.8841      1.00000
      9    -113.2972      1.00000
     10    -107.0065      1.00000
     11    -106.9550      1.00000
     12    -106.8878      1.00000
     13    -106.5021      1.00000
     14    -106.2927      1.00000
     15    -106.1681      1.00000
     16    -106.0577      1.00000
     17    -106.0478      1.00000
     18    -106.0417      1.00000
     19    -106.0250      1.00000
     20    -105.9993      1.00000
     21    -105.9788      1.00000
     22    -105.3073      1.00000
     23    -105.1983      1.00000
     24     -95.1933      1.00000
     25     -95.1813      1.00000
     26     -95.1791      1.00000
     27     -95.1613      1.00000
     28     -95.1496      1.00000
     29     -95.1326      1.00000
     30     -93.9084      1.00000
     31     -93.9033      1.00000
     32     -93.8800      1.00000
     33     -93.8124      1.00000
     34     -93.8091      1.00000
     35     -93.7796      1.00000
     36     -92.3357      1.00000
     37     -92.2831      1.00000
     38     -92.2549      1.00000
     39     -91.8334      1.00000
     40     -91.7567      1.00000
     41     -91.7495      1.00000
     42     -91.1147      1.00000
     43     -91.1093      1.00000
     44     -91.1005      1.00000
     45     -91.0968      1.00000
     46     -91.0945      1.00000
     47     -91.0892      1.00000
     48     -69.2437      1.00000
     49     -69.1955      1.00000
     50     -69.1426      1.00000
     51     -66.7555      1.00000
     52     -66.7323      1.00000
     53     -66.7179      1.00000
     54     -66.7049      1.00000
     55     -66.6796      1.00000
     56     -66.6674      1.00000
     57     -66.6569      1.00000
     58     -66.6103      1.00000
     59     -66.5825      1.00000
     60     -66.2760      1.00000
     61     -66.2344      1.00000
     62     -66.1807      1.00000
     63     -66.0417      1.00000
     64     -66.0312      1.00000
     65     -65.9901      1.00000
     66     -65.9191      1.00000
     67     -65.9070      1.00000
     68     -65.8624      1.00000
     69     -65.8172      1.00000
     70     -65.8063      1.00000
     71     -65.7953      1.00000
     72     -65.7931      1.00000
     73     -65.7880      1.00000
     74     -65.7856      1.00000
     75     -65.7760      1.00000
     76     -65.7724      1.00000
     77     -65.7667      1.00000
     78     -65.7474      1.00000
     79     -65.7462      1.00000
     80     -65.7436      1.00000
     81     -65.7373      1.00000
     82     -65.7286      1.00000
     83     -65.7279      1.00000
     84     -65.7099      1.00000
     85     -65.6685      1.00000
     86     -65.6473      1.00000
     87     -65.0750      1.00000
     88     -65.0411      1.00000
     89     -64.9914      1.00000
     90     -64.9703      1.00000
     91     -64.9318      1.00000
     92     -64.8783      1.00000
     93     -26.1209      1.00000
     94     -25.7717      1.00000
     95     -25.1294      1.00000
     96     -24.9937      1.00000
     97     -24.8152      1.00000
     98     -24.7875      1.00000
     99     -24.7739      1.00000
    100     -24.7419      1.00000
    101     -24.4563      1.00000
    102     -24.4425      1.00000
    103     -24.2942      1.00000
    104     -24.2615      1.00000
    105     -24.2472      1.00000
    106     -24.2284      1.00000
    107     -24.1445      1.00000
    108     -23.7986      1.00000
    109     -23.6843      1.00000
    110     -23.3486      1.00000
    111     -23.0948      1.00000
    112     -23.0603      1.00000
    113     -23.0156      1.00000
    114     -22.9897      1.00000
    115     -22.9698      1.00000
    116     -22.9301      1.00000
    117     -22.8668      1.00000
    118     -22.7926      1.00000
    119     -22.4301      1.00000
    120     -22.4159      1.00000
    121     -22.3026      1.00000
    122     -22.2619      1.00000
    123     -22.2321      1.00000
    124     -22.2146      1.00000
    125     -22.1708      1.00000
    126     -22.1706      1.00000
    127     -22.1476      1.00000
    128     -22.1292      1.00000
    129     -22.1203      1.00000
    130     -22.1010      1.00000
    131     -22.0492      1.00000
    132     -22.0040      1.00000
    133     -21.9826      1.00000
    134     -21.9457      1.00000
    135     -21.8984      1.00000
    136     -21.8955      1.00000
    137     -21.7914      1.00000
    138     -21.7785      1.00000
    139     -21.7699      1.00000
    140     -21.7604      1.00000
    141     -21.7189      1.00000
    142     -21.6911      1.00000
    143     -21.6853      1.00000
    144     -21.6767      1.00000
    145     -21.6368      1.00000
    146     -21.6136      1.00000
    147     -21.6031      1.00000
    148     -21.5905      1.00000
    149     -21.5167      1.00000
    150     -21.4617      1.00000
    151     -21.0991      1.00000
    152     -20.5110      1.00000
    153     -20.4989      1.00000
    154     -20.4176      1.00000
    155     -20.3286      1.00000
    156     -19.9075      1.00000
    157     -19.8137      1.00000
    158     -19.5639      1.00000
    159     -19.3675      1.00000
    160     -19.3601      1.00000
    161     -19.2887      1.00000
    162     -19.2745      1.00000
    163     -19.2149      1.00000
    164     -19.1609      1.00000
    165     -14.6554      1.00000
    166     -13.7804      1.00000
    167     -13.4475      1.00000
    168     -13.1502      1.00000
    169     -13.0300      1.00000
    170     -12.7628      1.00000
    171     -12.4786      1.00000
    172     -12.4465      1.00000
    173     -12.0339      1.00000
    174     -11.9440      1.00000
    175     -11.9109      1.00000
    176     -11.7166      1.00000
    177     -11.6764      1.00000
    178     -11.6105      1.00000
    179     -11.3756      1.00000
    180     -11.2823      1.00000
    181     -11.0941      1.00000
    182     -10.8283      1.00000
    183     -10.5153      1.00000
    184     -10.4519      1.00000
    185     -10.3813      1.00000
    186     -10.2697      1.00000
    187     -10.2441      1.00000
    188     -10.0148      1.00000
    189      -9.9554      1.00000
    190      -9.9236      1.00000
    191      -9.8344      1.00000
    192      -9.6905      1.00000
    193      -9.6839      1.00000
    194      -9.6275      1.00000
    195      -9.5795      1.00000
    196      -9.5311      1.00000
    197      -9.4999      1.00000
    198      -9.4765      1.00000
    199      -9.3898      1.00000
    200      -9.3374      1.00000
    201      -9.3012      1.00000
    202      -9.1986      1.00000
    203      -9.0706      1.00000
    204      -9.0516      1.00000
    205      -8.9470      1.00000
    206      -8.8893      1.00000
    207      -8.8596      1.00000
    208      -8.8537      1.00000
    209      -8.7874      1.00000
    210      -8.7090      1.00000
    211      -8.6930      1.00000
    212      -8.6391      1.00000
    213      -8.5396      1.00000
    214      -8.5324      1.00000
    215      -8.5173      1.00000
    216      -8.4798      1.00000
    217      -8.3905      1.00000
    218      -8.3577      1.00000
    219      -8.3233      1.00000
    220      -8.2896      1.00000
    221      -8.2326      1.00000
    222      -8.1957      1.00000
    223      -8.1071      1.00000
    224      -8.0046      1.00000
    225      -7.9465      1.00000
    226      -7.8856      1.00000
    227      -7.8555      1.00000
    228      -7.7391      1.00000
    229      -7.4668      1.00000
    230      -7.3877      1.00000
    231      -7.3430      1.00000
    232      -7.1347      1.00000
    233      -7.0799      1.00000
    234      -7.0427      1.00000
    235      -7.0315      1.00000
    236      -7.0052      1.00000
    237      -6.9628      1.00000
    238      -6.9071      1.00000
    239      -6.8493      1.00000
    240      -6.7738      1.00000
    241      -6.7574      1.00000
    242      -6.7230      1.00000
    243      -6.6499      1.00000
    244      -6.5856      1.00000
    245      -6.5581      1.00000
    246      -6.4975      1.00000
    247      -6.4425      1.00000
    248      -6.4257      1.00000
    249      -6.4057      1.00000
    250      -6.3793      1.00000
    251      -6.3278      1.00000
    252      -6.3141      1.00000
    253      -6.2696      1.00000
    254      -6.2489      1.00000
    255      -6.1985      1.00000
    256      -6.1309      1.00000
    257      -6.1073      1.00000
    258      -6.0821      1.00000
    259      -6.0608      1.00000
    260      -6.0407      1.00000
    261      -6.0067      1.00000
    262      -5.9773      1.00000
    263      -5.9667      1.00000
    264      -5.9247      1.00000
    265      -5.8970      1.00000
    266      -5.8444      1.00000
    267      -5.8279      1.00000
    268      -5.8150      1.00000
    269      -5.8052      1.00000
    270      -5.7752      1.00000
    271      -5.7699      1.00000
    272      -5.7221      1.00000
    273      -5.6881      1.00000
    274      -5.6815      1.00000
    275      -5.6578      1.00000
    276      -5.6370      1.00000
    277      -5.6294      1.00000
    278      -5.6059      1.00000
    279      -5.5834      1.00000
    280      -5.5761      1.00000
    281      -5.5720      1.00000
    282      -5.5488      1.00000
    283      -5.5056      1.00000
    284      -5.4262      1.00000
    285      -5.4158      1.00000
    286      -5.4022      1.00000
    287      -5.3644      1.00000
    288      -5.3437      1.00000
    289      -5.3123      1.00000
    290      -5.2840      1.00000
    291      -5.2602      1.00000
    292      -5.2554      1.00000
    293      -5.2278      1.00000
    294      -5.2212      1.00000
    295      -5.1975      1.00000
    296      -5.1762      1.00000
    297      -5.1573      1.00000
    298      -5.1240      1.00000
    299      -5.1234      1.00000
    300      -5.1018      1.00000
    301      -5.0890      1.00000
    302      -5.0215      1.00000
    303      -5.0112      1.00000
    304      -4.9941      1.00000
    305      -4.9589      1.00000
    306      -4.9427      1.00000
    307      -4.9144      1.00000
    308      -4.8745      1.00000
    309      -4.8569      1.00000
    310      -4.8519      1.00000
    311      -4.8164      1.00000
    312      -4.7920      1.00000
    313      -4.6924      1.00000
    314      -4.6355      1.00000
    315      -4.5194      1.00000
    316      -4.5079      1.00000
    317      -4.4597      1.00000
    318      -4.4322      1.00000
    319      -4.3592      1.00000
    320      -4.3174      1.00000
    321      -4.2518      1.00000
    322      -4.2416      1.00000
    323      -4.1749      1.00000
    324      -4.1371      1.00000
    325      -4.1245      1.00000
    326      -4.1120      1.00000
    327      -4.0734      1.00000
    328      -4.0632      1.00000
    329      -4.0352      1.00000
    330      -4.0183      1.00000
    331      -4.0062      1.00000
    332      -3.9490      1.00000
    333      -3.9255      1.00000
    334      -3.9121      1.00000
    335      -3.8973      1.00000
    336      -3.8791      1.00000
    337      -3.8543      1.00000
    338      -3.8426      1.00000
    339      -3.8280      1.00000
    340      -3.7987      1.00000
    341      -3.7491      1.00000
    342      -3.6991      1.00000
    343      -3.6549      1.00000
    344      -3.6346      1.00000
    345      -3.5998      1.00000
    346      -3.5678      1.00000
    347      -3.5279      1.00000
    348      -3.5072      1.00000
    349      -3.4947      1.00000
    350      -3.4878      1.00000
    351      -3.4596      1.00000
    352      -3.4554      1.00000
    353      -3.4131      1.00000
    354      -3.4032      1.00000
    355      -3.3970      1.00000
    356      -3.3734      1.00000
    357      -3.3581      1.00000
    358      -3.3284      1.00000
    359      -3.3028      1.00000
    360      -3.2851      1.00000
    361      -3.2575      1.00000
    362      -3.2223      1.00000
    363      -3.2151      1.00000
    364      -3.1892      1.00000
    365      -3.1378      1.00000
    366      -2.9791      1.00000
    367      -2.9373      1.00000
    368      -2.8839      1.00000
    369      -2.8463      1.00000
    370      -2.7658      1.00000
    371      -2.7532      1.00000
    372      -2.5732      1.00000
    373      -2.4818      1.00000
    374      -2.2234      1.00000
    375      -2.0365      1.00000
    376      -1.9903      1.00000
    377      -1.9225      1.00000
    378      -1.8987      1.00000
    379      -1.8809      1.00000
    380      -1.8722      1.00000
    381       0.1574      1.00000
    382       0.2407      1.00000
    383       0.2441      1.00000
    384       0.3171      1.00000
    385       0.5017      1.00000
    386       2.5192      0.00000
    387       3.4318      0.00000
    388       4.1198      0.00000
    389       4.1622      0.00000
    390       4.5410      0.00000
    391       4.5767      0.00000
    392       4.7275      0.00000
    393       4.9658      0.00000
    394       4.9728      0.00000
    395       5.0469      0.00000
    396       5.1847      0.00000
    397       5.2427      0.00000
    398       5.3920      0.00000
    399       5.4287      0.00000
    400       5.4735      0.00000
    401       5.5542      0.00000
    402       5.5998      0.00000
    403       5.6332      0.00000
    404       5.6961      0.00000
    405       5.7991      0.00000
    406       5.8351      0.00000
    407       5.8484      0.00000
    408       5.8665      0.00000
    409       5.9165      0.00000
    410       6.0252      0.00000
    411       6.0595      0.00000
    412       6.1658      0.00000
    413       6.2475      0.00000
    414       6.3020      0.00000
    415       6.3367      0.00000
    416       6.3633      0.00000
    417       6.3917      0.00000
    418       6.4295      0.00000
    419       6.5323      0.00000
    420       6.5836      0.00000
    421       6.6316      0.00000
    422       6.6805      0.00000
    423       6.6957      0.00000
    424       6.7607      0.00000
    425       6.8380      0.00000
    426       6.8627      0.00000
    427       6.9048      0.00000
    428       6.9193      0.00000
    429       6.9496      0.00000
    430       6.9724      0.00000
    431       6.9767      0.00000
    432       7.0317      0.00000
    433       7.0434      0.00000
    434       7.0939      0.00000
    435       7.1269      0.00000
    436       7.1404      0.00000
    437       7.1748      0.00000
    438       7.1980      0.00000
    439       7.2011      0.00000
    440       7.2344      0.00000
    441       7.2374      0.00000
    442       7.2974      0.00000
    443       7.3087      0.00000
    444       7.3307      0.00000
    445       7.3824      0.00000
    446       7.4170      0.00000
    447       7.4470      0.00000
    448       7.4703      0.00000
    449       7.4829      0.00000
    450       7.4877      0.00000
    451       7.5034      0.00000
    452       7.5628      0.00000
    453       7.5723      0.00000
    454       7.6314      0.00000
    455       7.6531      0.00000
    456       7.6771      0.00000
    457       7.6949      0.00000
    458       7.7262      0.00000
    459       7.7480      0.00000
    460       7.8044      0.00000
    461       7.8097      0.00000
    462       7.8209      0.00000
    463       7.8344      0.00000
    464       7.8735      0.00000
    465       7.9005      0.00000
    466       7.9212      0.00000
    467       7.9487      0.00000
    468       7.9869      0.00000
    469       8.0024      0.00000
    470       8.0123      0.00000
    471       8.0412      0.00000
    472       8.0941      0.00000
    473       8.1161      0.00000
    474       8.1326      0.00000
    475       8.1426      0.00000
    476       8.1742      0.00000
    477       8.2215      0.00000
    478       8.2455      0.00000
    479       8.2796      0.00000
    480       8.2970      0.00000
    481       8.3163      0.00000
    482       8.3495      0.00000
    483       8.3583      0.00000
    484       8.4302      0.00000
    485       8.4544      0.00000
    486       8.4884      0.00000
    487       8.5089      0.00000
    488       8.5122      0.00000
    489       8.5699      0.00000
    490       8.5874      0.00000
    491       8.6206      0.00000
    492       8.6625      0.00000
    493       8.6884      0.00000
    494       8.7136      0.00000
    495       8.7740      0.00000
    496       8.8044      0.00000
    497       8.8182      0.00000
    498       8.8480      0.00000
    499       8.8708      0.00000
    500       8.9414      0.00000
    501       8.9584      0.00000
    502       9.0067      0.00000
    503       9.0173      0.00000
    504       9.0344      0.00000
    505       9.0718      0.00000
    506       9.1521      0.00000
    507       9.1802      0.00000
    508       9.1919      0.00000
    509       9.2181      0.00000
    510       9.2478      0.00000
    511       9.2827      0.00000
    512       9.2864      0.00000
    513       9.3510      0.00000
    514       9.3593      0.00000
    515       9.4042      0.00000
    516       9.4564      0.00000
    517       9.4986      0.00000
    518       9.5261      0.00000
    519       9.5411      0.00000
    520       9.5902      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
-79.956  15.952 -16.241   0.007  -0.001  -0.001   0.007  -0.002
 15.952   3.733  -6.563  -0.002   0.007  -0.007  -0.003   0.008
-16.241  -6.563  15.492   0.003  -0.009   0.008  -0.003  -0.001
  0.007  -0.002   0.003 -72.889   0.027   0.030 -63.555   0.023
 -0.001   0.007  -0.009   0.027 -72.878  -0.009   0.023 -63.544
 -0.001  -0.007   0.008   0.030  -0.009 -72.880   0.025  -0.009
  0.007  -0.003  -0.003 -63.555   0.023   0.025 -55.469   0.019
 -0.002   0.008  -0.001   0.023 -63.544  -0.009   0.019 -55.460
 -0.001  -0.007   0.005   0.025  -0.009 -63.547   0.022  -0.008
  0.016   0.004  -0.030   8.790   0.017   0.013   5.193   0.014
 -0.035  -0.016   0.057   0.017   8.788   0.001   0.014   5.186
  0.025   0.014  -0.029   0.013   0.001   8.794   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.010   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.001  -0.003  -0.010
 -0.014  -0.003  -0.041  -0.002   0.005  -0.011  -0.002   0.002
  0.007   0.000   0.030  -0.009  -0.001   0.002  -0.007   0.001
 -0.031   0.003   0.008  -0.002  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.008
 -0.001  -0.000  -0.004   0.007   0.012   0.000   0.006   0.014
 -0.018  -0.010   0.085  -0.002  -0.019   0.030  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.017   0.011   0.007
  0.026   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.016   0.003
 -0.003  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.035   0.037  -0.015   0.004   0.032  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.013  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.025  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.017  -0.005   0.021  -0.015
 -0.004  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.020
  0.002   0.005   0.002  -0.000   0.011   0.024  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.026   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.011   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.925  15.913 -16.238   0.009   0.014  -0.023   0.008   0.013
 15.913   3.754  -6.501  -0.004  -0.001   0.006  -0.004  -0.001
-16.238  -6.501  15.863   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.776   0.010   0.019 -63.469   0.010
  0.014  -0.001   0.031   0.010 -72.774   0.008   0.010 -63.460
 -0.023   0.006  -0.038   0.019   0.008 -72.786   0.016  -0.004
  0.008  -0.004  -0.001 -63.469   0.010   0.016 -55.401   0.009
  0.013  -0.001   0.019   0.010 -63.460  -0.004   0.009 -55.387
 -0.022   0.006  -0.021   0.016  -0.004 -63.463   0.013  -0.012
  0.015   0.004  -0.012   8.892  -0.004   0.012   5.298  -0.006
  0.012  -0.001  -0.028  -0.004   8.816   0.109  -0.006   5.213
 -0.033  -0.005   0.051   0.012   0.109   8.750   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.008  -0.002
  0.011   0.003  -0.006  -0.010   0.015  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.011  -0.003  -0.002  -0.012
 -0.000  -0.056   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.000   0.037  -0.044  -0.010   0.010  -0.013  -0.008   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.009   0.007  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.011
 -0.001  -0.001  -0.004   0.006   0.005  -0.001   0.005   0.003
 -0.087   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.012  -0.007   0.013   0.011  -0.004
  0.023   0.004  -0.001  -0.033   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.001   0.017   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.023
  0.166   0.073  -0.038   0.002  -0.044   0.033   0.003  -0.043
 -0.108  -0.047   0.025  -0.010   0.008  -0.038  -0.010   0.007
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.001  -0.025
  0.003   0.003   0.007  -0.002   0.033  -0.047  -0.002   0.023
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.008  -0.004  -0.009  -0.017  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.005   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.068   0.094   0.004  -0.072
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.105  -0.001  -0.118   0.138  -0.019   0.127  -0.148   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.272
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.012   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.138  -0.002   0.011   2.373  -0.419  -0.012  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.043
 -0.001  -0.019   0.002  -0.025  -0.419   2.566   0.027   0.447  -0.620  -0.000  -0.011   0.017  -0.011  -0.017  -0.012   0.109
 -0.001   0.127   0.000  -0.055  -0.012   0.027   0.079   0.013  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.034
 -0.000  -0.148   0.002  -0.012  -0.414   0.447   0.013   0.463  -0.476  -0.000  -0.012   0.012   0.036  -0.008  -0.006   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.620  -0.029  -0.476   0.682   0.001   0.012  -0.017   0.012   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.011  -0.058   0.036   0.012   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.006   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.272  -0.000  -0.032  -0.043   0.109   0.034   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.911
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.051  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.061
  0.000  -0.007  -0.000   0.007   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.004   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.608  -0.001  -0.056   0.334  -0.333   0.061  -0.364   0.363  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.236
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.056   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.043   0.048   0.008   0.007
  0.000   0.334  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.122
 -0.001  -0.333   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.125
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.364   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.363  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.136
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.043  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.236   0.002   0.007  -0.122   0.125  -0.007   0.133  -0.136   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.074
  0.001   0.161  -0.001   0.006   0.051  -0.103  -0.006  -0.055   0.112   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.006  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2872: real time      0.2879
    STRESS:  cpu time      2.8297: real time      2.8363
    FORCOR:  cpu time      0.4335: real time      0.4346
    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   986.35538   986.35538   986.35538
  Ewald   -1609.75590  -446.39389 -3376.10682 -1656.78080 -2190.30511 -2484.88388
  Hartree 21403.22203 22706.90691 20023.73547 -1518.28615 -1990.03502 -2286.87582
  E(xc)   -4580.58700 -4580.08835 -4579.55200    -0.08430     0.01245    -0.24260
  Local  -35163.77994-37648.29573-32028.44961  3172.12175  4181.67660  4764.19408
  n-local   437.51375   425.34838   418.36750    -0.27056    -0.23570     3.79336
  augment  3756.35837  3760.89602  3760.26519     0.48254    -0.12144     1.10188
  Kinetic 14771.19732 14795.78139 14795.74958     2.82098    -0.99642     2.91359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52400     0.51010     0.36469     0.00348    -0.00464     0.00060
  in kB       0.36176     0.35217     0.25178     0.00240    -0.00321     0.00041
  external pressure =        0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.70
      direct lattice vectors                 reciprocal lattice vectors
    13.620822947  0.041654259  0.084894641     0.073289763  0.041897625 -0.000142525
    -6.773630404 11.848408603 -0.123417486    -0.000261740  0.084256691  0.000653380
     0.091397966 -0.111042839 14.356146523    -0.000435647  0.000476581  0.069663035

  length of vectors
    13.621151197 13.648519596 14.356866897     0.084420499  0.084259631  0.069666027


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.340E+01 -.348E+01 0.623E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.231E+00 -.190E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.791E+01 0.188E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.106E+01 -.201E+01 -.136E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.385E+02   -.122E+01 0.250E+01 0.204E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.811E+00 -.686E+00 -.620E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.254E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.370E+00
   -.166E+03 -.514E+02 -.319E+01   0.172E+03 0.465E+02 0.642E+01   -.584E+01 0.492E+01 -.323E+01
   -.189E+03 -.433E+01 0.760E+02   0.193E+03 0.520E+01 -.817E+02   -.412E+01 -.866E+00 0.564E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.875E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.546E+00 0.639E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.338E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.967E+00 0.143E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.202E+01
   0.245E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.133E+03   -.827E+01 0.413E-01 0.367E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.279E+01 -.431E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.862E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.117E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.481E+02 -.923E+02   0.368E+01 -.642E+01 0.701E+01
   -.454E+02 -.328E+03 -.129E+03   0.373E+02 0.328E+03 0.133E+03   0.803E+01 -.417E+00 -.417E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.689E+01 -.553E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.431E+00 0.410E+00
   0.154E+03 0.237E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.641E+00 -.384E+01 0.630E+00
   0.815E+02 0.726E+02 -.597E+02   -.786E+02 -.773E+02 0.577E+02   -.309E+01 0.498E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.929E+00 0.401E+01
   0.105E+03 -.686E+02 0.107E+03   -.106E+03 0.691E+02 -.106E+03   0.581E-01 -.485E+00 -.162E+01
   0.923E+02 -.792E+02 0.548E+02   -.919E+02 0.784E+02 -.609E+02   -.401E+00 0.868E+00 0.638E+01
   -.811E+02 0.216E+02 -.669E+02   0.813E+02 -.201E+02 0.731E+02   -.266E+00 -.160E+01 -.645E+01
   -.112E+03 0.700E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.628E-01 0.483E+00 0.166E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.234E+01
   0.102E+03 0.965E+02 0.133E+03   -.106E+03 -.970E+02 -.130E+03   0.448E+01 0.504E+00 -.350E+01
   -.990E+02 -.508E+02 0.116E+03   0.961E+02 0.558E+02 -.114E+03   0.305E+01 -.520E+01 -.217E+01
   -.653E+01 0.147E+03 0.101E+03   0.603E+01 -.144E+03 -.104E+03   0.525E+00 -.286E+01 0.323E+01
   -.133E+03 -.376E+02 0.504E+02   0.133E+03 0.338E+02 -.495E+02   0.881E+00 0.392E+01 -.902E+00
   0.584E+02 -.711E+02 0.123E+03   -.614E+02 0.675E+02 -.120E+03   0.312E+01 0.377E+01 -.240E+01
   0.138E+02 -.141E+03 -.121E+03   -.133E+02 0.138E+03 0.125E+03   -.492E+00 0.313E+01 -.351E+01
   -.175E+03 0.296E+02 -.236E+03   0.188E+03 -.638E+02 0.243E+03   -.138E+02 0.343E+02 -.704E+01
   -.198E+03 0.235E+03 -.115E+03   0.216E+03 -.251E+03 0.112E+03   -.181E+02 0.158E+02 0.238E+01
   0.142E+03 -.175E+03 -.267E+03   -.121E+03 0.187E+03 0.289E+03   -.203E+02 -.117E+02 -.219E+02
   -.635E+02 -.140E+03 0.284E+03   0.876E+02 0.135E+03 -.301E+03   -.242E+02 0.591E+01 0.171E+02
   0.233E+03 0.292E+02 0.353E+03   -.237E+03 -.176E+02 -.379E+03   0.379E+01 -.116E+02 0.269E+02
   -.731E+01 -.113E+03 -.257E+03   0.332E+02 0.125E+03 0.276E+03   -.260E+02 -.126E+02 -.192E+02
   -.144E+03 -.123E+03 0.291E+03   0.171E+03 0.111E+03 -.304E+03   -.272E+02 0.124E+02 0.133E+02
   0.332E+02 -.521E+02 -.166E+03   -.419E+02 0.566E+02 0.170E+03   0.872E+01 -.448E+01 -.348E+01
   0.194E+03 -.732E+01 0.208E+03   -.208E+03 0.412E+02 -.215E+03   0.144E+02 -.340E+02 0.697E+01
   0.187E+03 -.226E+03 0.108E+03   -.205E+03 0.242E+03 -.105E+03   0.177E+02 -.158E+02 -.250E+01
   -.230E+03 -.101E+03 -.184E+03   0.236E+03 0.889E+02 0.206E+03   -.537E+01 0.126E+02 -.224E+02
   -.558E+02 -.103E+03 0.236E+03   0.747E+02 0.864E+02 -.259E+03   -.190E+02 0.171E+02 0.223E+02
   0.620E+02 0.732E+02 -.263E+03   -.807E+02 -.553E+02 0.285E+03   0.188E+02 -.180E+02 -.223E+02
   -.255E+02 0.139E+03 0.304E+03   -.819E+00 -.151E+03 -.322E+03   0.264E+02 0.127E+02 0.174E+02
   0.560E+02 0.132E+03 -.242E+03   -.805E+02 -.126E+03 0.259E+03   0.246E+02 -.588E+01 -.163E+02
   0.319E+02 0.722E+02 0.147E+03   -.251E+02 -.761E+02 -.153E+03   -.674E+01 0.393E+01 0.644E+01
   0.154E+03 0.126E+03 -.314E+03   -.181E+03 -.114E+03 0.326E+03   0.273E+02 -.124E+02 -.128E+02
   -.871E+02 0.151E+03 0.225E+03   0.661E+02 -.165E+03 -.245E+03   0.211E+02 0.144E+02 0.196E+02
   -.143E+03 -.215E+03 0.284E+02   0.129E+03 0.234E+03 -.169E+02   0.141E+02 -.196E+02 -.116E+02
   -.990E+02 -.625E+02 -.219E+03   0.977E+02 0.620E+02 0.232E+03   0.129E+01 0.424E+00 -.137E+02
   0.430E+03 -.733E+02 0.179E+03   -.459E+03 0.590E+02 -.184E+03   0.291E+02 0.143E+02 0.433E+01
   -.915E+02 0.329E+03 0.989E+01   0.114E+03 -.342E+03 0.463E+01   -.230E+02 0.130E+02 -.146E+02
   -.355E+03 -.318E+03 0.798E+02   0.365E+03 0.347E+03 -.718E+02   -.100E+02 -.291E+02 -.801E+01
   0.360E+03 0.252E+02 0.824E+02   -.387E+03 -.454E+02 -.725E+02   0.274E+02 0.202E+02 -.993E+01
   -.255E+03 0.216E+03 0.162E+03   0.293E+03 -.226E+03 -.166E+03   -.376E+02 0.987E+01 0.441E+01
   0.453E+03 0.473E+02 -.137E+03   -.475E+03 -.514E+02 0.145E+03   0.226E+02 0.414E+01 -.833E+01
   -.143E+02 0.366E+03 -.174E+03   0.319E+02 -.381E+03 0.201E+03   -.176E+02 0.152E+02 -.266E+02
   0.987E+02 -.329E+03 0.850E+01   -.123E+03 0.342E+03 -.220E+02   0.239E+02 -.128E+02 0.136E+02
   -.150E+03 -.631E+02 -.671E+02   0.164E+03 0.667E+02 0.620E+02   -.136E+02 -.361E+01 0.506E+01
   0.242E+03 -.296E+03 -.166E+03   -.278E+03 0.308E+03 0.167E+03   0.366E+02 -.115E+02 -.112E+01
   0.111E+02 -.354E+03 0.155E+03   -.289E+02 0.370E+03 -.180E+03   0.178E+02 -.156E+02 0.258E+02
   -.401E+03 0.749E+02 -.190E+03   0.429E+03 -.606E+02 0.193E+03   -.279E+02 -.143E+02 -.323E+01
   -.375E+03 0.258E+02 -.107E+02   0.402E+03 -.617E+01 -.966E+00   -.270E+02 -.197E+02 0.117E+02
   0.360E+03 0.289E+03 -.169E+01   -.367E+03 -.320E+03 0.188E+00   0.685E+01 0.311E+02 0.151E+01
   0.149E+03 0.214E+03 -.360E+02   -.135E+03 -.233E+03 0.234E+02   -.136E+02 0.189E+02 0.127E+02
   0.808E+02 0.120E+03 0.177E+03   -.790E+02 -.120E+03 -.190E+03   -.181E+01 -.291E-01 0.131E+02
   0.104E+03 -.320E+03 -.272E+03   -.840E+02 0.341E+03 0.285E+03   -.201E+02 -.217E+02 -.126E+02
   -.102E+03 -.280E+03 -.395E+03   0.108E+03 0.293E+03 0.416E+03   -.525E+01 -.130E+02 -.209E+02
   0.224E+03 0.155E+03 -.289E+03   -.250E+03 -.141E+03 0.310E+03   0.259E+02 -.137E+02 -.210E+02
   0.258E+02 0.159E+03 0.377E+03   -.500E+02 -.166E+03 -.404E+03   0.243E+02 0.718E+01 0.272E+02
   -.148E+02 -.233E+03 0.405E+03   0.192E+02 0.231E+03 -.434E+03   -.443E+01 0.181E+01 0.298E+02
   -.484E+01 0.244E+03 -.278E+03   0.104E+01 -.243E+03 0.308E+03   0.383E+01 -.176E+01 -.301E+02
   -.992E+02 0.310E+03 0.239E+03   0.790E+02 -.331E+03 -.251E+03   0.202E+02 0.217E+02 0.122E+02
   0.197E+03 -.397E+02 -.408E+03   -.203E+03 0.485E+02 0.428E+03   0.637E+01 -.877E+01 -.201E+02
   -.149E+03 0.134E+03 0.315E+03   0.157E+03 -.144E+03 -.335E+03   -.822E+01 0.973E+01 0.201E+02
   -.224E+03 -.168E+03 0.273E+03   0.251E+03 0.155E+03 -.294E+03   -.264E+02 0.132E+02 0.209E+02
   -.120E+02 -.183E+03 -.299E+03   0.367E+02 0.188E+03 0.324E+03   -.248E+02 -.564E+01 -.255E+02
   0.779E+02 0.291E+03 0.394E+03   -.829E+02 -.303E+03 -.416E+03   0.510E+01 0.119E+02 0.221E+02
   0.234E+03 -.319E+02 0.305E+03   -.231E+03 0.567E+02 -.321E+03   -.244E+01 -.249E+02 0.161E+02
   -.999E+02 -.932E+02 -.340E+03   0.932E+02 0.725E+02 0.364E+03   0.666E+01 0.207E+02 -.236E+02
   0.153E+03 -.208E+02 0.251E+03   -.146E+03 0.430E+02 -.269E+03   -.784E+01 -.222E+02 0.179E+02
   0.138E+03 0.125E+03 0.365E+03   -.129E+03 -.120E+03 -.387E+03   -.905E+01 -.512E+01 0.224E+02
   -.120E+03 -.106E+03 -.388E+03   0.111E+03 0.100E+03 0.409E+03   0.948E+01 0.616E+01 -.220E+02
   -.249E+03 0.503E+02 -.267E+03   0.247E+03 -.752E+02 0.283E+03   0.218E+01 0.250E+02 -.158E+02
   0.310E+03 -.326E+03 -.154E+03   -.332E+03 0.346E+03 0.146E+03   0.224E+02 -.208E+02 0.809E+01
   0.149E+03 -.369E+03 0.751E+02   -.155E+03 0.390E+03 -.782E+02   0.620E+01 -.208E+02 0.311E+01
   0.147E+03 0.241E+03 -.192E+02   -.147E+03 -.253E+03 -.280E+01   -.234E-01 0.119E+02 0.221E+02
   -.194E+03 -.615E+02 -.156E+03   0.196E+03 0.594E+02 0.152E+03   -.256E+01 0.204E+01 0.429E+01
   0.146E+03 0.206E+03 -.758E+02   -.155E+03 -.209E+03 0.510E+02   0.934E+01 0.230E+01 0.248E+02
   0.307E+03 0.311E+03 0.758E+02   -.324E+03 -.324E+03 -.852E+02   0.164E+02 0.130E+02 0.941E+01
   -.314E+03 0.513E+02 -.129E+03   0.336E+03 -.513E+02 0.106E+03   -.227E+02 0.915E-02 0.227E+02
   -.384E+03 -.480E+02 -.471E+02   0.406E+03 0.549E+02 0.234E+02   -.224E+02 -.696E+01 0.238E+02
   0.802E+02 -.254E+03 -.387E+02   -.869E+02 0.265E+03 0.115E+02   0.668E+01 -.110E+02 0.273E+02
   0.375E+03 0.541E+02 0.635E+02   -.396E+03 -.615E+02 -.397E+02   0.218E+02 0.739E+01 -.239E+02
   0.609E+02 0.120E+03 0.123E+03   -.595E+02 -.123E+03 -.950E+02   -.139E+01 0.323E+01 -.277E+02
   0.264E+03 0.232E+02 0.196E+03   -.274E+03 -.257E+02 -.191E+03   0.105E+02 0.244E+01 -.535E+01
   0.311E+03 -.325E+02 0.791E+02   -.333E+03 0.332E+02 -.557E+02   0.217E+02 -.660E+00 -.235E+02
   -.312E+03 0.332E+03 0.114E+03   0.335E+03 -.353E+03 -.105E+03   -.239E+02 0.207E+02 -.850E+01
   -.152E+03 0.436E+03 -.493E+02   0.157E+03 -.457E+03 0.525E+02   -.462E+01 0.213E+02 -.323E+01
   -.173E+03 -.199E+03 0.112E+03   0.185E+03 0.202E+03 -.875E+02   -.113E+02 -.286E+01 -.246E+02
   -.266E+03 -.332E+03 -.179E+03   0.281E+03 0.347E+03 0.189E+03   -.152E+02 -.143E+02 -.103E+02
   -.137E+03 -.267E+03 0.395E+02   0.139E+03 0.281E+03 -.176E+02   -.232E+01 -.142E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.151E+02 0.651E+01 0.675E+00   0.114E-11 -.108E-11 0.632E-12   0.151E+02 -.666E+01 -.406E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12165      3.60492     10.62247         0.003196     -0.026464      0.011794
     -1.23408      2.60808     12.70880         0.012308     -0.004783     -0.004626
      8.17492      9.17214      1.53231        -0.009684      0.006270      0.002490
      3.04051      7.83700      7.86443        -0.008270      0.000704     -0.004599
      3.87558      3.91907      6.45329        -0.000076      0.001625      0.011476
     -1.18625     10.43819     11.16795         0.007220      0.005385      0.015277
      4.95224      9.10519      1.39323        -0.006369     -0.000987      0.001166
      8.11668      1.35087      3.10396        -0.006254     -0.001541     -0.013399
      1.97591      2.64589     12.84807         0.016620      0.004367     -0.007989
     -3.61971     11.63056     12.91038         0.003091      0.006232     -0.004029
      5.44781      8.95145     12.68590        -0.001293     -0.000773     -0.004734
      1.50062      2.83523      1.56407         0.001968      0.002767      0.004344
     10.56968      0.13767      1.38574        -0.003258      0.000460      0.000069
     -1.46825      5.22329      7.88811         0.001197     -0.002859     -0.006762
      9.65836      3.95633      3.23521        -0.000718     -0.000472     -0.006674
      5.11494      1.16744      3.25448        -0.001158     -0.003167     -0.004314
      1.74208      5.17679     11.10468         0.002922     -0.005099      0.006066
      8.41642      1.13608      6.18110        -0.000830     -0.004823     -0.006601
     -1.48652     10.64604      8.08648        -0.002496      0.001679     -0.003383
      5.21740      6.65666      3.19001        -0.002798      0.001189     -0.001218
      1.82651     10.63116     11.00678        -0.002530      0.003273      0.006756
     -2.70066      7.83160     11.03588         0.002631      0.002670      0.003198
      8.41215      6.55222      6.38129        -0.000646      0.000114      0.003894
     -1.35259      5.09201     11.09164         0.002945      0.004485      0.006847
      5.34651      1.31043      6.48228         0.001461      0.000389      0.005466
      5.34718      6.61386      6.42781         0.004312      0.000829      0.003370
     -3.01616      7.89608      7.96038         0.002799     -0.003507     -0.006392
      3.65049      3.91379      3.29810        -0.002101      0.005276     -0.000410
      3.25569      7.87235     11.03285        -0.003077     -0.001572      0.015236
      9.96249      3.87550      6.30766         0.000328      0.002424     -0.000312
      2.72874      0.00165      1.82256         0.000480      0.004031      0.009262
      1.56898      5.20023      7.84734        -0.006583     -0.001014      0.000237
      1.60693     10.46335      7.78723        -0.007154      0.002158     -0.001014
     -5.07612      9.00261     12.85316        -0.002126      0.001789     -0.009262
      8.32073      6.69761      3.19760        -0.004218     -0.004481     -0.005753
      4.21409     11.78069     12.45374         0.001699      0.000557     -0.009953
     12.02606      2.78320      1.40867         0.003279     -0.000414      0.006002
     11.94570      1.27915      1.54475         0.002176     -0.008410      0.010625
     -1.30989      8.81064     11.01075         0.004530     -0.002123      0.010663
      0.06710      5.35571     11.57882         0.004194      0.002256      0.012880
     -1.95486      6.85040      7.55549         0.001230     -0.003388     -0.022432
      2.16266      6.55823      7.34527        -0.005534      0.000437     -0.015990
      6.80429      1.53419      6.82498         0.003086     -0.000814      0.006472
      5.19916     10.63897     12.22262         0.005478     -0.000841     -0.010935
      6.60924      9.22905      1.54460        -0.010691      0.008677      0.003414
     -5.00467     10.51130     12.73123        -0.003073      0.010661     -0.010249
      8.26765      2.97609      3.26639        -0.001319     -0.000133      0.003093
      4.77986      5.21969      6.83568         0.006130     -0.003492      0.015845
      4.45422      2.74110      2.80771        -0.004843     -0.001464     -0.004216
      2.46846      9.06355     11.50153         0.000938     -0.001847      0.012344
      0.14213     10.23440      7.48101        -0.006535      0.001933     -0.012777
      8.89421      4.92017      6.69211        -0.000344     -0.003002      0.012569
      0.33920      2.55632     12.63476         0.013834     -0.005041     -0.003344
      1.74558      1.15102      2.02994        -0.001828      0.004437      0.014619
      6.89446      6.38491      2.77314        -0.003991     -0.004280     -0.008691
     10.99989      3.54107      2.20756         0.003583      0.004500      0.000881
     -2.25697     10.91838     12.24534         0.002415      0.004699      0.008020
     -1.84723      3.74918     11.70908         0.000245      0.003208     -0.006287
     11.19989      4.07890      7.18358         0.001770     -0.012706      0.005188
      4.51506      7.67529      7.20003         0.005744      0.004707      0.004262
      4.73714      0.13522      7.20343        -0.006771      0.000499      0.006736
      4.71863      7.97143     11.39733         0.005886     -0.006561     -0.002416
      4.49883      7.93948      2.39066        -0.006434      0.003009      0.001535
      3.84879      0.02695      2.84738         0.004522     -0.007901      0.006230
     -4.27068      7.69133      7.11187        -0.002634      0.009071     -0.002662
      2.47982      3.79743     11.79992         0.029719     -0.009879     -0.014243
      2.21490      3.84588      2.82673        -0.006741      0.008955      0.010173
      3.08435     11.76694     11.43894         0.002122      0.010215     -0.003716
      8.77783      8.03262      2.53961        -0.000278     -0.002334     -0.000434
      2.20388     11.62241      7.03245         0.004913      0.006688     -0.006499
      2.44371      4.08718      7.21363        -0.001328     -0.010886      0.005236
     -4.05595      8.25929     12.03439        -0.002708      0.000291     -0.004825
      9.20599      0.85265      2.05225        -0.005988      0.003199     -0.009942
     -0.19822      3.22797      1.66083         0.003157      0.001185      0.005645
      0.29379     10.86533     11.63701        -0.005716      0.003706      0.012387
     -2.30110      6.17716     11.53065        -0.002097     -0.003788      0.013337
      0.18616      5.05978      7.28435        -0.005863     -0.008232     -0.009501
      2.37381      9.16539      7.26966        -0.005082      0.003777     -0.012009
      4.57333      2.59479      7.00682         0.005998     -0.004922      0.013568
      7.14800      8.55694     12.60597        -0.003191     -0.000330     -0.010462
      4.33083     10.48954      1.84887        -0.008613     -0.000489      0.005204
      2.64151      1.28198     12.41164         0.011439      0.007684     -0.010841
      9.27654      5.61844      2.75674        -0.002039     -0.002558     -0.017112
      6.75035      6.70932      6.93949         0.002742      0.005000      0.008304
      6.63950      0.95315      2.59513         0.001220      0.006723     -0.012474
     -2.48236      9.28099      7.66098         0.004092      0.003941     -0.008093
      2.62857      6.59629     11.53250        -0.006001     -0.005631      0.019622
      4.30595      5.20941      2.91801        -0.001401      0.000348     -0.007622
     11.77684      1.24889     12.27434         0.007750     -0.000490     -0.013720
     -4.83272     10.53251      1.98215        -0.003937      0.001546      0.009859
      9.42856      2.48882      6.59749        -0.002999     -0.007629     -0.006566
     11.81461      3.04885     14.26064        -0.000513     -0.001974      0.003671
     -1.48423     11.08889      9.70958         0.001124      0.004047      0.002469
     -1.37897      4.89269      9.58279         0.002232      0.006458      0.004906
      3.18551      7.81989      9.44910        -0.015139     -0.005674      0.004052
      5.08241      1.23724      5.00390         0.000013     -0.000324      0.003922
      4.76774      8.62781     14.20796        -0.003773     -0.004585      0.001299
     -3.48455     11.82543      0.30280        -0.000349      0.001462     -0.004300
     10.36415      4.06730      4.85159         0.003398      0.011189     -0.001803
      5.17619      6.84039      4.96046        -0.001322     -0.000901      0.002406
     -3.39418      7.69982      9.42090         0.007151     -0.008739     -0.000326
      1.64183      5.13811      9.33719        -0.007898      0.007101      0.007274
      3.58383      3.87504      4.88204         0.002068      0.005588     -0.001893
     10.44893     -0.03042     13.98045         0.003826      0.003661      0.003713
     -4.83316      8.73386     -0.00801        -0.001726      0.001610     -0.003570
      8.36798      0.68626      4.56223        -0.005623     -0.014472     -0.004186
      1.90872     10.55275      9.25785        -0.008317     -0.000438     -0.011315
      2.13845      3.17326      0.01703         0.007668      0.001390     -0.003716
      8.38722      6.93713      4.69852        -0.000567     -0.004296     -0.004784
 -----------------------------------------------------------------------------------
    total drift:                                0.064947     -0.143897      0.269097


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04518930 eV

  energy  without entropy=    -1007.04518930  energy(sigma->0) =    -1007.04518930
 
 d Force =-0.1781015E-04[-0.394E-04, 0.373E-05]  d Energy = 0.4621049E-04-0.640E-04
 d Force =-0.4266509E+00[-0.427E+00,-0.427E+00]  d Ewald  =-0.3221625E+00-0.104E+00


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


    POTLOK:  cpu time      2.3481: real time      2.3537


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


 stress matrix after NEB project (eV)
      0.52400      0.00269      0.00060
      0.00348      0.51010     -0.00263
      0.00105     -0.00464      0.36469
  FORCES: max atom, RMS     0.034405    0.011736
  FORCE total and by dimension    0.122527    0.029719
  Stress total and by dimension    0.817210    0.524004


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


    WAVPRE:  cpu time      0.0203: real time      0.0205
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46409.75 KBytes
  max/ min on nodes  :       1788.73       1034.74

    ORTHCH:  cpu time      0.1612: real time      0.1615
    POTLOK:  cpu time      2.3143: real time      2.3197
    EDDIAG:  cpu time      0.5027: real time      0.5039
     LOOP+:  cpu time     44.6412: real time     44.7532


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




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


    TRIAL :  cpu time      2.7165: real time      2.7229
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7239: real time      2.7303

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.8423874E-04  (-0.7040332E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2701076 magnetization       0.0543690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.84197667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77072182
  PAW double counting   =     84593.11886285   -92027.02539374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.55502583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04527074 eV

  energy without entropy =    -1007.04527074  energy(sigma->0) =    -1007.04527074


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




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


    TRIAL :  cpu time      2.2780: real time      2.2834
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2792: real time      2.2846

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.3351044E-05  (-0.3349389E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2701076 magnetization       0.0543690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.84197667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77072182
  PAW double counting   =     84593.11886285   -92027.02539374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.55502919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04527409 eV

  energy without entropy =    -1007.04527409  energy(sigma->0) =    -1007.04527409


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




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


    TRIAL :  cpu time      1.8916: real time      1.8961
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8931: real time      1.8977

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.3240129E-06  (-0.3230506E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2701076 magnetization       0.0543690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.84197667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77072182
  PAW double counting   =     84593.11886285   -92027.02539374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.55502951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04527441 eV

  energy without entropy =    -1007.04527441  energy(sigma->0) =    -1007.04527441


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




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


    TRIAL :  cpu time      1.6411: real time      1.6450
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6422: real time      1.6464

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1592125E-06  (-0.1596176E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2701076 magnetization       0.0543690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.84197667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77072182
  PAW double counting   =     84593.11886285   -92027.02539374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.55502967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04527457 eV

  energy without entropy =    -1007.04527457  energy(sigma->0) =    -1007.04527457


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




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


    TRIAL :  cpu time      1.5947: real time      1.5985
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      1.7462: real time      1.7508

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1089065E-06  (-0.1096548E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2615713 magnetization       0.0549673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.84197667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77072182
  PAW double counting   =     84593.11886285   -92027.02539374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.55502978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04527468 eV

  energy without entropy =    -1007.04527468  energy(sigma->0) =    -1007.04527468


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




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


    POTLOK:  cpu time      0.4789: real time      0.4800
    SETDIJ:  cpu time      1.7993: real time      1.8300
    TRIAL :  cpu time      1.8132: real time      1.8177
    CORREC:  cpu time      3.2293: real time      3.2372
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4730: real time      7.5180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2164328E-03  (-0.5080182E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2634261 magnetization       0.0550251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.52424358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75650960
  PAW double counting   =     84593.23173517   -92026.91306597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.08353431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04505825 eV

  energy without entropy =    -1007.04505825  energy(sigma->0) =    -1007.04505825


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




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


    POTLOK:  cpu time      0.4767: real time      0.4778
    SETDIJ:  cpu time      1.8944: real time      1.8989
    TRIAL :  cpu time      1.8106: real time      1.8151
    CORREC:  cpu time      2.7461: real time      2.7526
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0798: real time      7.0968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4672880E-04  ( 0.1816701E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2639490 magnetization       0.0551031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.86505649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76966525
  PAW double counting   =     84593.61062953   -92027.46269691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.58518720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04510498 eV

  energy without entropy =    -1007.04510498  energy(sigma->0) =    -1007.04510498


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




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


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.8140: real time      1.8185
    CORREC:  cpu time      3.2520: real time      3.2600
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5621: real time      7.5809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2020002E-04  (-0.7458520E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2633838 magnetization       0.0549567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.92086034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77173688
  PAW double counting   =     84593.58338055   -92027.44089303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.52603008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04512518 eV

  energy without entropy =    -1007.04512518  energy(sigma->0) =    -1007.04512518


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




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


    POTLOK:  cpu time      0.4726: real time      0.4737
    SETDIJ:  cpu time      1.8882: real time      1.8926
    TRIAL :  cpu time      1.9162: real time      1.9210
    CORREC:  cpu time      3.2275: real time      3.2354
    EDDIAG:  cpu time      0.4833: real time      0.4845
    CHARGE:  cpu time      0.1717: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      8.1607: real time      8.1805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7342111E-05  (-0.8109483E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2641149 magnetization       0.0549856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.31862709
  Ewald energy   TEWEN  =     -5432.10792785
  -Hartree energ DENC   =    -64132.80486584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76742583
  PAW double counting   =     84593.37173504   -92027.14905339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.71791501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04513252 eV

  energy without entropy =    -1007.04513252  energy(sigma->0) =    -1007.04513252


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


  average scaling for gradient   0.7468


 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 -86.0550       2 -53.7305       3 -53.6343       4 -54.9996       5 -54.9825
       6 -50.9559       7 -51.6313       8 -50.9502       9 -52.1443      10-104.4874
      11-105.3427      12-105.4674      13-104.3772      14-106.1807      15-105.2176
      16-105.1785      17-106.0633      18-105.2258      19-105.2331      20-105.6788
      21-105.1572      22-105.1998      23-106.1299      24 -85.3916      25 -85.3457
      26 -86.4623      27 -84.8935      28 -85.4735      29 -85.4935      30 -84.9118
      31 -85.0029      32 -86.4824      33 -85.3939      34 -84.9506      35 -85.3380
      36 -84.9333      37 -84.9574      38-124.8389      39-123.2573      40-125.5489
      41-125.3573      42-127.3622      43-125.3489      44-125.0544      45-124.8996
      46-124.8719      47-123.2531      48-127.3323      49-125.3957      50-125.3744
      51-125.4006      52-125.3608      53-125.1637      54-125.1471      55-125.4864
      56-125.1299      57-123.0354      58-126.2026      59-125.3053      60-127.2549
      61-125.2895      62-125.3768      63-123.6520      64-125.0395      65-125.2677
      66-124.8056      67-125.3873      68-124.9787      69-126.1730      70-125.3166
      71-127.2450      72-125.1281      73-122.9841      74-125.1483      75-123.1498
      76-125.2852      77-126.2352      78-126.7071      79-126.6384      80-125.1360
      81-123.2575      82-123.6061      83-125.2565      84-126.2334      85-123.1466
      86-125.0927      87-125.6040      88-125.5506      89-126.0429      90-126.0582
      91-125.1093      92-125.9988      93-123.1695      94-125.6884      95-126.9369
      96-125.4150      97-123.5583      98-124.9483      99-125.0057     100-126.2822
     101-125.0011     102-126.3616     103-126.8645     104-124.8523     105-125.9440
     106-123.1816     107-125.4545     108-123.8788     109-125.6291
 
 
 
 E-fermi :   1.3847     XC(G=0):  -6.6434     alpha+bet : -6.0596

 Fermi energy:         1.3847305603

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9510      1.00000
      2    -140.9343      1.00000
      3    -139.6788      1.00000
      4    -139.5824      1.00000
      5    -138.0791      1.00000
      6    -137.5642      1.00000
      7    -136.8895      1.00000
      8    -136.8842      1.00000
      9    -113.4414      1.00000
     10    -107.0056      1.00000
     11    -106.9542      1.00000
     12    -106.8887      1.00000
     13    -106.5022      1.00000
     14    -106.2928      1.00000
     15    -106.1679      1.00000
     16    -106.0583      1.00000
     17    -106.0483      1.00000
     18    -106.0417      1.00000
     19    -106.0249      1.00000
     20    -105.9995      1.00000
     21    -105.9779      1.00000
     22    -105.3090      1.00000
     23    -105.1990      1.00000
     24     -95.1891      1.00000
     25     -95.1772      1.00000
     26     -95.1771      1.00000
     27     -95.1592      1.00000
     28     -95.1458      1.00000
     29     -95.1305      1.00000
     30     -93.9071      1.00000
     31     -93.9021      1.00000
     32     -93.8786      1.00000
     33     -93.8110      1.00000
     34     -93.8078      1.00000
     35     -93.7783      1.00000
     36     -92.3394      1.00000
     37     -92.2882      1.00000
     38     -92.2591      1.00000
     39     -91.8337      1.00000
     40     -91.7571      1.00000
     41     -91.7499      1.00000
     42     -91.1154      1.00000
     43     -91.1094      1.00000
     44     -91.1013      1.00000
     45     -91.0970      1.00000
     46     -91.0952      1.00000
     47     -91.0893      1.00000
     48     -69.4259      1.00000
     49     -69.3581      1.00000
     50     -69.2631      1.00000
     51     -66.7546      1.00000
     52     -66.7313      1.00000
     53     -66.7170      1.00000
     54     -66.7040      1.00000
     55     -66.6787      1.00000
     56     -66.6665      1.00000
     57     -66.6579      1.00000
     58     -66.6114      1.00000
     59     -66.5835      1.00000
     60     -66.2762      1.00000
     61     -66.2345      1.00000
     62     -66.1808      1.00000
     63     -66.0418      1.00000
     64     -66.0313      1.00000
     65     -65.9902      1.00000
     66     -65.9190      1.00000
     67     -65.9068      1.00000
     68     -65.8622      1.00000
     69     -65.8179      1.00000
     70     -65.8068      1.00000
     71     -65.7959      1.00000
     72     -65.7930      1.00000
     73     -65.7879      1.00000
     74     -65.7860      1.00000
     75     -65.7759      1.00000
     76     -65.7723      1.00000
     77     -65.7669      1.00000
     78     -65.7476      1.00000
     79     -65.7453      1.00000
     80     -65.7442      1.00000
     81     -65.7378      1.00000
     82     -65.7285      1.00000
     83     -65.7270      1.00000
     84     -65.7098      1.00000
     85     -65.6687      1.00000
     86     -65.6464      1.00000
     87     -65.0767      1.00000
     88     -65.0428      1.00000
     89     -64.9930      1.00000
     90     -64.9710      1.00000
     91     -64.9325      1.00000
     92     -64.8789      1.00000
     93     -26.1207      1.00000
     94     -25.7718      1.00000
     95     -25.1291      1.00000
     96     -24.9937      1.00000
     97     -24.8146      1.00000
     98     -24.7870      1.00000
     99     -24.7732      1.00000
    100     -24.7429      1.00000
    101     -24.4559      1.00000
    102     -24.4421      1.00000
    103     -24.2940      1.00000
    104     -24.2615      1.00000
    105     -24.2468      1.00000
    106     -24.2277      1.00000
    107     -24.1437      1.00000
    108     -23.7991      1.00000
    109     -23.6860      1.00000
    110     -23.3500      1.00000
    111     -23.0946      1.00000
    112     -23.0610      1.00000
    113     -23.0195      1.00000
    114     -22.9895      1.00000
    115     -22.9699      1.00000
    116     -22.9299      1.00000
    117     -22.8669      1.00000
    118     -22.7950      1.00000
    119     -22.4313      1.00000
    120     -22.4157      1.00000
    121     -22.3045      1.00000
    122     -22.2620      1.00000
    123     -22.2331      1.00000
    124     -22.2146      1.00000
    125     -22.1729      1.00000
    126     -22.1706      1.00000
    127     -22.1480      1.00000
    128     -22.1297      1.00000
    129     -22.1207      1.00000
    130     -22.1043      1.00000
    131     -22.0492      1.00000
    132     -22.0043      1.00000
    133     -21.9938      1.00000
    134     -21.9461      1.00000
    135     -21.8981      1.00000
    136     -21.8960      1.00000
    137     -21.7912      1.00000
    138     -21.7786      1.00000
    139     -21.7701      1.00000
    140     -21.7602      1.00000
    141     -21.7192      1.00000
    142     -21.6912      1.00000
    143     -21.6855      1.00000
    144     -21.6770      1.00000
    145     -21.6370      1.00000
    146     -21.6133      1.00000
    147     -21.6028      1.00000
    148     -21.5902      1.00000
    149     -21.5171      1.00000
    150     -21.4618      1.00000
    151     -21.1672      1.00000
    152     -20.5125      1.00000
    153     -20.4994      1.00000
    154     -20.4183      1.00000
    155     -20.3470      1.00000
    156     -19.9132      1.00000
    157     -19.8146      1.00000
    158     -19.5648      1.00000
    159     -19.3683      1.00000
    160     -19.3608      1.00000
    161     -19.2894      1.00000
    162     -19.2767      1.00000
    163     -19.2165      1.00000
    164     -19.1616      1.00000
    165     -14.6555      1.00000
    166     -13.7803      1.00000
    167     -13.4481      1.00000
    168     -13.1502      1.00000
    169     -13.0299      1.00000
    170     -12.7626      1.00000
    171     -12.4784      1.00000
    172     -12.4490      1.00000
    173     -12.0340      1.00000
    174     -11.9442      1.00000
    175     -11.9110      1.00000
    176     -11.7171      1.00000
    177     -11.6764      1.00000
    178     -11.6106      1.00000
    179     -11.3755      1.00000
    180     -11.2823      1.00000
    181     -11.0971      1.00000
    182     -10.8299      1.00000
    183     -10.5186      1.00000
    184     -10.4531      1.00000
    185     -10.3820      1.00000
    186     -10.2702      1.00000
    187     -10.2476      1.00000
    188     -10.0165      1.00000
    189      -9.9569      1.00000
    190      -9.9241      1.00000
    191      -9.8398      1.00000
    192      -9.6923      1.00000
    193      -9.6845      1.00000
    194      -9.6280      1.00000
    195      -9.5799      1.00000
    196      -9.5312      1.00000
    197      -9.5010      1.00000
    198      -9.4766      1.00000
    199      -9.3912      1.00000
    200      -9.3377      1.00000
    201      -9.3018      1.00000
    202      -9.1989      1.00000
    203      -9.0710      1.00000
    204      -9.0520      1.00000
    205      -8.9468      1.00000
    206      -8.8899      1.00000
    207      -8.8603      1.00000
    208      -8.8536      1.00000
    209      -8.7878      1.00000
    210      -8.7097      1.00000
    211      -8.6938      1.00000
    212      -8.6406      1.00000
    213      -8.5398      1.00000
    214      -8.5324      1.00000
    215      -8.5174      1.00000
    216      -8.4806      1.00000
    217      -8.3905      1.00000
    218      -8.3588      1.00000
    219      -8.3233      1.00000
    220      -8.2905      1.00000
    221      -8.2341      1.00000
    222      -8.1959      1.00000
    223      -8.1073      1.00000
    224      -8.0134      1.00000
    225      -7.9586      1.00000
    226      -7.8864      1.00000
    227      -7.8649      1.00000
    228      -7.7412      1.00000
    229      -7.4675      1.00000
    230      -7.3877      1.00000
    231      -7.3464      1.00000
    232      -7.1368      1.00000
    233      -7.0869      1.00000
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    411       6.0218      0.00000
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    415       6.3110      0.00000
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    417       6.3720      0.00000
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    520       9.5872      0.00000
 Fermi energy:         1.3847305603

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9513      1.00000
      2    -140.9342      1.00000
      3    -139.6786      1.00000
      4    -139.5824      1.00000
      5    -138.0781      1.00000
      6    -137.5642      1.00000
      7    -136.8894      1.00000
      8    -136.8843      1.00000
      9    -113.3004      1.00000
     10    -107.0055      1.00000
     11    -106.9542      1.00000
     12    -106.8885      1.00000
     13    -106.5022      1.00000
     14    -106.2927      1.00000
     15    -106.1679      1.00000
     16    -106.0583      1.00000
     17    -106.0483      1.00000
     18    -106.0417      1.00000
     19    -106.0249      1.00000
     20    -105.9995      1.00000
     21    -105.9779      1.00000
     22    -105.3090      1.00000
     23    -105.1990      1.00000
     24     -95.1891      1.00000
     25     -95.1772      1.00000
     26     -95.1770      1.00000
     27     -95.1591      1.00000
     28     -95.1455      1.00000
     29     -95.1305      1.00000
     30     -93.9070      1.00000
     31     -93.9019      1.00000
     32     -93.8786      1.00000
     33     -93.8110      1.00000
     34     -93.8078      1.00000
     35     -93.7783      1.00000
     36     -92.3388      1.00000
     37     -92.2861      1.00000
     38     -92.2580      1.00000
     39     -91.8337      1.00000
     40     -91.7571      1.00000
     41     -91.7499      1.00000
     42     -91.1155      1.00000
     43     -91.1095      1.00000
     44     -91.1013      1.00000
     45     -91.0969      1.00000
     46     -91.0952      1.00000
     47     -91.0893      1.00000
     48     -69.2490      1.00000
     49     -69.1996      1.00000
     50     -69.1459      1.00000
     51     -66.7546      1.00000
     52     -66.7313      1.00000
     53     -66.7170      1.00000
     54     -66.7040      1.00000
     55     -66.6787      1.00000
     56     -66.6665      1.00000
     57     -66.6576      1.00000
     58     -66.6110      1.00000
     59     -66.5833      1.00000
     60     -66.2762      1.00000
     61     -66.2345      1.00000
     62     -66.1808      1.00000
     63     -66.0417      1.00000
     64     -66.0312      1.00000
     65     -65.9901      1.00000
     66     -65.9190      1.00000
     67     -65.9068      1.00000
     68     -65.8622      1.00000
     69     -65.8179      1.00000
     70     -65.8068      1.00000
     71     -65.7959      1.00000
     72     -65.7930      1.00000
     73     -65.7879      1.00000
     74     -65.7860      1.00000
     75     -65.7759      1.00000
     76     -65.7723      1.00000
     77     -65.7668      1.00000
     78     -65.7476      1.00000
     79     -65.7453      1.00000
     80     -65.7442      1.00000
     81     -65.7378      1.00000
     82     -65.7285      1.00000
     83     -65.7270      1.00000
     84     -65.7098      1.00000
     85     -65.6687      1.00000
     86     -65.6463      1.00000
     87     -65.0767      1.00000
     88     -65.0428      1.00000
     89     -64.9930      1.00000
     90     -64.9710      1.00000
     91     -64.9325      1.00000
     92     -64.8789      1.00000
     93     -26.1182      1.00000
     94     -25.7692      1.00000
     95     -25.1276      1.00000
     96     -24.9923      1.00000
     97     -24.8142      1.00000
     98     -24.7862      1.00000
     99     -24.7731      1.00000
    100     -24.7409      1.00000
    101     -24.4558      1.00000
    102     -24.4419      1.00000
    103     -24.2934      1.00000
    104     -24.2602      1.00000
    105     -24.2463      1.00000
    106     -24.2276      1.00000
    107     -24.1437      1.00000
    108     -23.7961      1.00000
    109     -23.6827      1.00000
    110     -23.3468      1.00000
    111     -23.0930      1.00000
    112     -23.0593      1.00000
    113     -23.0141      1.00000
    114     -22.9887      1.00000
    115     -22.9693      1.00000
    116     -22.9297      1.00000
    117     -22.8657      1.00000
    118     -22.7919      1.00000
    119     -22.4298      1.00000
    120     -22.4157      1.00000
    121     -22.3022      1.00000
    122     -22.2616      1.00000
    123     -22.2318      1.00000
    124     -22.2143      1.00000
    125     -22.1705      1.00000
    126     -22.1701      1.00000
    127     -22.1473      1.00000
    128     -22.1289      1.00000
    129     -22.1206      1.00000
    130     -22.1010      1.00000
    131     -22.0491      1.00000
    132     -22.0033      1.00000
    133     -21.9838      1.00000
    134     -21.9453      1.00000
    135     -21.8979      1.00000
    136     -21.8959      1.00000
    137     -21.7911      1.00000
    138     -21.7785      1.00000
    139     -21.7699      1.00000
    140     -21.7602      1.00000
    141     -21.7191      1.00000
    142     -21.6911      1.00000
    143     -21.6855      1.00000
    144     -21.6768      1.00000
    145     -21.6369      1.00000
    146     -21.6133      1.00000
    147     -21.6028      1.00000
    148     -21.5901      1.00000
    149     -21.5170      1.00000
    150     -21.4618      1.00000
    151     -21.1054      1.00000
    152     -20.5120      1.00000
    153     -20.4994      1.00000
    154     -20.4183      1.00000
    155     -20.3319      1.00000
    156     -19.9109      1.00000
    157     -19.8146      1.00000
    158     -19.5647      1.00000
    159     -19.3682      1.00000
    160     -19.3607      1.00000
    161     -19.2893      1.00000
    162     -19.2759      1.00000
    163     -19.2164      1.00000
    164     -19.1616      1.00000
    165     -14.6532      1.00000
    166     -13.7783      1.00000
    167     -13.4455      1.00000
    168     -13.1498      1.00000
    169     -13.0295      1.00000
    170     -12.7611      1.00000
    171     -12.4773      1.00000
    172     -12.4459      1.00000
    173     -12.0335      1.00000
    174     -11.9437      1.00000
    175     -11.9105      1.00000
    176     -11.7155      1.00000
    177     -11.6762      1.00000
    178     -11.6103      1.00000
    179     -11.3754      1.00000
    180     -11.2799      1.00000
    181     -11.0932      1.00000
    182     -10.8274      1.00000
    183     -10.5152      1.00000
    184     -10.4516      1.00000
    185     -10.3802      1.00000
    186     -10.2690      1.00000
    187     -10.2440      1.00000
    188     -10.0141      1.00000
    189      -9.9548      1.00000
    190      -9.9230      1.00000
    191      -9.8346      1.00000
    192      -9.6906      1.00000
    193      -9.6840      1.00000
    194      -9.6272      1.00000
    195      -9.5789      1.00000
    196      -9.5307      1.00000
    197      -9.4995      1.00000
    198      -9.4760      1.00000
    199      -9.3901      1.00000
    200      -9.3373      1.00000
    201      -9.3010      1.00000
    202      -9.1982      1.00000
    203      -9.0705      1.00000
    204      -9.0515      1.00000
    205      -8.9464      1.00000
    206      -8.8889      1.00000
    207      -8.8595      1.00000
    208      -8.8533      1.00000
    209      -8.7872      1.00000
    210      -8.7090      1.00000
    211      -8.6931      1.00000
    212      -8.6386      1.00000
    213      -8.5396      1.00000
    214      -8.5318      1.00000
    215      -8.5172      1.00000
    216      -8.4790      1.00000
    217      -8.3903      1.00000
    218      -8.3579      1.00000
    219      -8.3231      1.00000
    220      -8.2895      1.00000
    221      -8.2325      1.00000
    222      -8.1956      1.00000
    223      -8.1069      1.00000
    224      -8.0059      1.00000
    225      -7.9476      1.00000
    226      -7.8855      1.00000
    227      -7.8560      1.00000
    228      -7.7375      1.00000
    229      -7.4673      1.00000
    230      -7.3862      1.00000
    231      -7.3423      1.00000
    232      -7.1333      1.00000
    233      -7.0788      1.00000
    234      -7.0434      1.00000
    235      -7.0306      1.00000
    236      -7.0057      1.00000
    237      -6.9619      1.00000
    238      -6.9070      1.00000
    239      -6.8494      1.00000
    240      -6.7743      1.00000
    241      -6.7561      1.00000
    242      -6.7215      1.00000
    243      -6.6498      1.00000
    244      -6.5860      1.00000
    245      -6.5591      1.00000
    246      -6.4977      1.00000
    247      -6.4429      1.00000
    248      -6.4258      1.00000
    249      -6.4057      1.00000
    250      -6.3792      1.00000
    251      -6.3275      1.00000
    252      -6.3139      1.00000
    253      -6.2699      1.00000
    254      -6.2488      1.00000
    255      -6.1984      1.00000
    256      -6.1308      1.00000
    257      -6.1065      1.00000
    258      -6.0816      1.00000
    259      -6.0611      1.00000
    260      -6.0404      1.00000
    261      -6.0064      1.00000
    262      -5.9768      1.00000
    263      -5.9664      1.00000
    264      -5.9246      1.00000
    265      -5.8966      1.00000
    266      -5.8445      1.00000
    267      -5.8278      1.00000
    268      -5.8149      1.00000
    269      -5.8051      1.00000
    270      -5.7750      1.00000
    271      -5.7701      1.00000
    272      -5.7226      1.00000
    273      -5.6882      1.00000
    274      -5.6817      1.00000
    275      -5.6579      1.00000
    276      -5.6369      1.00000
    277      -5.6288      1.00000
    278      -5.6059      1.00000
    279      -5.5833      1.00000
    280      -5.5760      1.00000
    281      -5.5719      1.00000
    282      -5.5487      1.00000
    283      -5.5054      1.00000
    284      -5.4259      1.00000
    285      -5.4159      1.00000
    286      -5.4022      1.00000
    287      -5.3646      1.00000
    288      -5.3434      1.00000
    289      -5.3121      1.00000
    290      -5.2842      1.00000
    291      -5.2623      1.00000
    292      -5.2554      1.00000
    293      -5.2281      1.00000
    294      -5.2211      1.00000
    295      -5.1994      1.00000
    296      -5.1767      1.00000
    297      -5.1573      1.00000
    298      -5.1239      1.00000
    299      -5.1232      1.00000
    300      -5.1016      1.00000
    301      -5.0889      1.00000
    302      -5.0212      1.00000
    303      -5.0109      1.00000
    304      -4.9940      1.00000
    305      -4.9591      1.00000
    306      -4.9429      1.00000
    307      -4.9144      1.00000
    308      -4.8744      1.00000
    309      -4.8567      1.00000
    310      -4.8518      1.00000
    311      -4.8162      1.00000
    312      -4.7914      1.00000
    313      -4.6920      1.00000
    314      -4.6372      1.00000
    315      -4.5212      1.00000
    316      -4.5083      1.00000
    317      -4.4589      1.00000
    318      -4.4325      1.00000
    319      -4.3598      1.00000
    320      -4.3182      1.00000
    321      -4.2537      1.00000
    322      -4.2416      1.00000
    323      -4.1752      1.00000
    324      -4.1373      1.00000
    325      -4.1249      1.00000
    326      -4.1119      1.00000
    327      -4.0736      1.00000
    328      -4.0639      1.00000
    329      -4.0357      1.00000
    330      -4.0188      1.00000
    331      -4.0066      1.00000
    332      -3.9496      1.00000
    333      -3.9257      1.00000
    334      -3.9121      1.00000
    335      -3.8976      1.00000
    336      -3.8795      1.00000
    337      -3.8557      1.00000
    338      -3.8430      1.00000
    339      -3.8287      1.00000
    340      -3.7990      1.00000
    341      -3.7497      1.00000
    342      -3.6995      1.00000
    343      -3.6555      1.00000
    344      -3.6351      1.00000
    345      -3.6002      1.00000
    346      -3.5684      1.00000
    347      -3.5284      1.00000
    348      -3.5077      1.00000
    349      -3.4952      1.00000
    350      -3.4885      1.00000
    351      -3.4601      1.00000
    352      -3.4560      1.00000
    353      -3.4137      1.00000
    354      -3.4037      1.00000
    355      -3.3978      1.00000
    356      -3.3739      1.00000
    357      -3.3588      1.00000
    358      -3.3291      1.00000
    359      -3.3033      1.00000
    360      -3.2855      1.00000
    361      -3.2582      1.00000
    362      -3.2231      1.00000
    363      -3.2156      1.00000
    364      -3.1902      1.00000
    365      -3.1389      1.00000
    366      -2.9812      1.00000
    367      -2.9384      1.00000
    368      -2.8846      1.00000
    369      -2.8470      1.00000
    370      -2.7677      1.00000
    371      -2.7540      1.00000
    372      -2.5759      1.00000
    373      -2.4827      1.00000
    374      -2.2243      1.00000
    375      -2.0378      1.00000
    376      -1.9910      1.00000
    377      -1.9239      1.00000
    378      -1.8994      1.00000
    379      -1.8817      1.00000
    380      -1.8733      1.00000
    381       0.1496      1.00000
    382       0.2345      1.00000
    383       0.2377      1.00000
    384       0.3094      1.00000
    385       0.4946      1.00000
    386       2.5125      0.00000
    387       3.4305      0.00000
    388       4.1204      0.00000
    389       4.1618      0.00000
    390       4.5408      0.00000
    391       4.5764      0.00000
    392       4.7268      0.00000
    393       4.9656      0.00000
    394       4.9728      0.00000
    395       5.0469      0.00000
    396       5.1829      0.00000
    397       5.2417      0.00000
    398       5.3917      0.00000
    399       5.4286      0.00000
    400       5.4739      0.00000
    401       5.5550      0.00000
    402       5.6000      0.00000
    403       5.6334      0.00000
    404       5.6957      0.00000
    405       5.7993      0.00000
    406       5.8354      0.00000
    407       5.8486      0.00000
    408       5.8664      0.00000
    409       5.9164      0.00000
    410       6.0259      0.00000
    411       6.0584      0.00000
    412       6.1652      0.00000
    413       6.2477      0.00000
    414       6.3025      0.00000
    415       6.3372      0.00000
    416       6.3635      0.00000
    417       6.3918      0.00000
    418       6.4298      0.00000
    419       6.5320      0.00000
    420       6.5838      0.00000
    421       6.6310      0.00000
    422       6.6805      0.00000
    423       6.6957      0.00000
    424       6.7607      0.00000
    425       6.8380      0.00000
    426       6.8628      0.00000
    427       6.9047      0.00000
    428       6.9193      0.00000
    429       6.9493      0.00000
    430       6.9724      0.00000
    431       6.9769      0.00000
    432       7.0316      0.00000
    433       7.0432      0.00000
    434       7.0938      0.00000
    435       7.1269      0.00000
    436       7.1403      0.00000
    437       7.1748      0.00000
    438       7.1978      0.00000
    439       7.2011      0.00000
    440       7.2340      0.00000
    441       7.2373      0.00000
    442       7.2974      0.00000
    443       7.3087      0.00000
    444       7.3307      0.00000
    445       7.3824      0.00000
    446       7.4168      0.00000
    447       7.4469      0.00000
    448       7.4705      0.00000
    449       7.4829      0.00000
    450       7.4875      0.00000
    451       7.5035      0.00000
    452       7.5628      0.00000
    453       7.5722      0.00000
    454       7.6314      0.00000
    455       7.6529      0.00000
    456       7.6770      0.00000
    457       7.6948      0.00000
    458       7.7263      0.00000
    459       7.7478      0.00000
    460       7.8043      0.00000
    461       7.8098      0.00000
    462       7.8209      0.00000
    463       7.8343      0.00000
    464       7.8733      0.00000
    465       7.9005      0.00000
    466       7.9210      0.00000
    467       7.9489      0.00000
    468       7.9868      0.00000
    469       8.0026      0.00000
    470       8.0122      0.00000
    471       8.0413      0.00000
    472       8.0941      0.00000
    473       8.1162      0.00000
    474       8.1324      0.00000
    475       8.1428      0.00000
    476       8.1743      0.00000
    477       8.2215      0.00000
    478       8.2455      0.00000
    479       8.2797      0.00000
    480       8.2969      0.00000
    481       8.3162      0.00000
    482       8.3493      0.00000
    483       8.3583      0.00000
    484       8.4302      0.00000
    485       8.4541      0.00000
    486       8.4883      0.00000
    487       8.5089      0.00000
    488       8.5122      0.00000
    489       8.5700      0.00000
    490       8.5874      0.00000
    491       8.6205      0.00000
    492       8.6624      0.00000
    493       8.6883      0.00000
    494       8.7133      0.00000
    495       8.7739      0.00000
    496       8.8044      0.00000
    497       8.8181      0.00000
    498       8.8477      0.00000
    499       8.8706      0.00000
    500       8.9411      0.00000
    501       8.9581      0.00000
    502       9.0065      0.00000
    503       9.0171      0.00000
    504       9.0345      0.00000
    505       9.0717      0.00000
    506       9.1521      0.00000
    507       9.1796      0.00000
    508       9.1917      0.00000
    509       9.2181      0.00000
    510       9.2474      0.00000
    511       9.2826      0.00000
    512       9.2862      0.00000
    513       9.3508      0.00000
    514       9.3590      0.00000
    515       9.4036      0.00000
    516       9.4559      0.00000
    517       9.4983      0.00000
    518       9.5258      0.00000
    519       9.5407      0.00000
    520       9.5901      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
-79.942  15.953 -16.239   0.008  -0.002  -0.001   0.008  -0.003
 15.953   3.733  -6.564  -0.002   0.007  -0.007  -0.003   0.008
-16.239  -6.564  15.501   0.003  -0.009   0.008  -0.003  -0.001
  0.008  -0.002   0.003 -72.886   0.027   0.030 -63.553   0.023
 -0.002   0.007  -0.009   0.027 -72.876  -0.008   0.023 -63.543
 -0.001  -0.007   0.008   0.030  -0.008 -72.879   0.026  -0.008
  0.008  -0.003  -0.003 -63.553   0.023   0.026 -55.468   0.019
 -0.003   0.008  -0.001   0.023 -63.543  -0.008   0.019 -55.459
 -0.001  -0.007   0.005   0.026  -0.008 -63.546   0.022  -0.007
  0.017   0.004  -0.030   8.789   0.017   0.013   5.192   0.014
 -0.035  -0.016   0.057   0.017   8.787   0.002   0.014   5.184
  0.025   0.014  -0.030   0.013   0.002   8.793   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.011   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.013  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.005  -0.012  -0.000  -0.003  -0.010
 -0.013  -0.003  -0.041  -0.002   0.005  -0.012  -0.002   0.002
  0.006   0.001   0.030  -0.010  -0.001   0.002  -0.008   0.001
 -0.031   0.003   0.008  -0.001  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.008  -0.002   0.012  -0.009
 -0.001  -0.000  -0.004   0.007   0.012  -0.000   0.007   0.015
 -0.019  -0.010   0.086  -0.002  -0.019   0.031  -0.001  -0.016
  0.012   0.007  -0.055   0.012   0.010  -0.017   0.012   0.007
  0.027   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.017   0.003
 -0.003  -0.002   0.002  -0.010  -0.019  -0.003  -0.010  -0.018
  0.036   0.037  -0.015   0.004   0.032  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.014  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.006  -0.003  -0.000  -0.003
  0.008   0.000  -0.024  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.020  -0.018  -0.005   0.021  -0.015
 -0.004  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.021
  0.002   0.005   0.002  -0.000   0.010   0.025  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.027   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.012   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.912  15.914 -16.236   0.010   0.013  -0.024   0.009   0.013
 15.914   3.755  -6.503  -0.004  -0.001   0.006  -0.004  -0.001
-16.236  -6.503  15.871   0.001   0.031  -0.038  -0.001   0.019
  0.010  -0.004   0.001 -72.773   0.011   0.020 -63.467   0.010
  0.013  -0.001   0.031   0.011 -72.771   0.008   0.010 -63.457
 -0.024   0.006  -0.038   0.020   0.008 -72.784   0.016  -0.004
  0.009  -0.004  -0.001 -63.467   0.010   0.016 -55.399   0.009
  0.013  -0.001   0.019   0.010 -63.457  -0.004   0.009 -55.386
 -0.022   0.006  -0.021   0.016  -0.004 -63.461   0.013  -0.011
  0.016   0.004  -0.012   8.892  -0.004   0.012   5.298  -0.006
  0.012  -0.001  -0.028  -0.004   8.815   0.110  -0.006   5.212
 -0.033  -0.005   0.050   0.012   0.110   8.750   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.012   0.007  -0.002
  0.011   0.003  -0.006  -0.011   0.016  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.004  -0.012  -0.003  -0.003  -0.013
  0.001  -0.057   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.001   0.037  -0.044  -0.011   0.010  -0.013  -0.009   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.010   0.007  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.012
 -0.001  -0.001  -0.004   0.006   0.005  -0.001   0.005   0.003
 -0.088   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.013  -0.007   0.013   0.012  -0.005
  0.023   0.004  -0.001  -0.034   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.002   0.016   0.007   0.002   0.016   0.006
 -0.004  -0.003   0.003  -0.006   0.022   0.016  -0.007   0.022
  0.167   0.074  -0.038   0.002  -0.045   0.033   0.003  -0.043
 -0.109  -0.047   0.025  -0.011   0.008  -0.038  -0.011   0.008
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.002  -0.025
  0.003   0.003   0.007  -0.002   0.033  -0.047  -0.002   0.024
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.007  -0.004  -0.009  -0.016  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.006   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.069   0.094   0.004  -0.073
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.104  -0.001  -0.118   0.138  -0.019   0.127  -0.148   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.273
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.011   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.138  -0.002   0.011   2.373  -0.419  -0.011  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.042
 -0.001  -0.019   0.002  -0.025  -0.419   2.565   0.027   0.447  -0.619  -0.000  -0.011   0.017  -0.012  -0.017  -0.012   0.110
 -0.001   0.127   0.000  -0.055  -0.011   0.027   0.079   0.012  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.035
 -0.000  -0.148   0.002  -0.011  -0.414   0.447   0.012   0.462  -0.476  -0.000  -0.012   0.012   0.036  -0.008  -0.007   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.619  -0.029  -0.476   0.682   0.001   0.012  -0.017   0.013   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.012  -0.058   0.036   0.013   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.007   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.273  -0.000  -0.032  -0.042   0.110   0.035   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.910
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.052  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.062
  0.000  -0.007  -0.000   0.006   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.606  -0.001  -0.056   0.333  -0.332   0.061  -0.363   0.362  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.237
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.056   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.044   0.048   0.008   0.007
  0.000   0.333  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.123
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.126
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.363   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.362  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.137
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.044  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.237   0.002   0.007  -0.123   0.126  -0.007   0.133  -0.137   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.075
  0.001   0.161  -0.001   0.006   0.051  -0.104  -0.006  -0.055   0.113   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.007  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2862: real time      0.2869
    STRESS:  cpu time      2.7875: real time      2.7941
    FORCOR:  cpu time      0.4350: real time      0.4361
    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   986.31863   986.31863   986.31863
  Ewald   -1609.59930  -446.51226 -3376.33886 -1656.76340 -2190.20641 -2484.88703
  Hartree 21403.02003 22706.60950 20023.31197 -1518.17962 -1989.86886 -2286.69888
  E(xc)   -4580.55474 -4580.05546 -4579.51936    -0.08416     0.01228    -0.24218
  Local  -35163.60460-37647.83984-32027.71638  3171.98703  4181.41156  4763.96434
  n-local   437.12798   424.96111   417.97588    -0.26890    -0.23162     3.80055
  augment  3756.10703  3760.66780  3760.02506     0.48620    -0.11927     1.12106
  Kinetic 14771.00123 14795.60781 14795.56449     2.82189    -1.00057     2.92193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18374    -0.24272    -0.37856    -0.00095    -0.00289    -0.02022
  in kB      -0.12685    -0.16756    -0.26134    -0.00066    -0.00199    -0.01396
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.79
      direct lattice vectors                 reciprocal lattice vectors
    13.621002603  0.041655739  0.084894868     0.073288793  0.041897068 -0.000142508
    -6.773718768 11.848563922 -0.123421445    -0.000261743  0.084255584  0.000653397
     0.091398533 -0.111048311 14.356303454    -0.000435638  0.000476592  0.069662274

  length of vectors
    13.621330855 13.648698320 14.357023866     0.084419381  0.084258524  0.069665266


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.337E+01 -.356E+01 0.628E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.233E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.792E+01 0.186E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.107E+01 -.201E+01 -.137E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.384E+02   -.123E+01 0.250E+01 0.203E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.807E+00 -.683E+00 -.641E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.255E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.372E+00
   -.166E+03 -.515E+02 -.318E+01   0.172E+03 0.465E+02 0.643E+01   -.584E+01 0.492E+01 -.324E+01
   -.189E+03 -.434E+01 0.760E+02   0.193E+03 0.520E+01 -.817E+02   -.412E+01 -.864E+00 0.564E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.865E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.544E+00 0.640E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.338E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.969E+00 0.143E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.201E+01
   0.245E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.133E+03   -.827E+01 0.420E-01 0.367E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.278E+01 -.430E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.863E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.118E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.481E+02 -.922E+02   0.368E+01 -.642E+01 0.701E+01
   -.454E+02 -.328E+03 -.129E+03   0.373E+02 0.328E+03 0.133E+03   0.803E+01 -.416E+00 -.417E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.690E+01 -.554E+01 0.216E+01
   -.336E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.435E+00 0.409E+00
   0.154E+03 0.237E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.641E+00 -.384E+01 0.630E+00
   0.815E+02 0.726E+02 -.597E+02   -.786E+02 -.773E+02 0.576E+02   -.309E+01 0.498E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.929E+00 0.401E+01
   0.105E+03 -.686E+02 0.107E+03   -.106E+03 0.691E+02 -.106E+03   0.571E-01 -.485E+00 -.162E+01
   0.923E+02 -.792E+02 0.548E+02   -.919E+02 0.784E+02 -.609E+02   -.400E+00 0.867E+00 0.638E+01
   -.811E+02 0.216E+02 -.669E+02   0.813E+02 -.201E+02 0.731E+02   -.266E+00 -.160E+01 -.645E+01
   -.112E+03 0.700E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.630E-01 0.482E+00 0.166E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.234E+01
   0.102E+03 0.965E+02 0.133E+03   -.106E+03 -.970E+02 -.130E+03   0.448E+01 0.504E+00 -.350E+01
   -.990E+02 -.508E+02 0.116E+03   0.961E+02 0.558E+02 -.114E+03   0.305E+01 -.520E+01 -.217E+01
   -.653E+01 0.147E+03 0.101E+03   0.603E+01 -.144E+03 -.104E+03   0.525E+00 -.286E+01 0.323E+01
   -.133E+03 -.376E+02 0.504E+02   0.133E+03 0.338E+02 -.495E+02   0.881E+00 0.392E+01 -.902E+00
   0.584E+02 -.711E+02 0.123E+03   -.614E+02 0.675E+02 -.120E+03   0.312E+01 0.377E+01 -.240E+01
   0.138E+02 -.141E+03 -.121E+03   -.133E+02 0.138E+03 0.125E+03   -.492E+00 0.313E+01 -.351E+01
   -.175E+03 0.296E+02 -.236E+03   0.188E+03 -.638E+02 0.243E+03   -.138E+02 0.343E+02 -.704E+01
   -.198E+03 0.235E+03 -.115E+03   0.216E+03 -.251E+03 0.112E+03   -.181E+02 0.158E+02 0.237E+01
   0.142E+03 -.175E+03 -.267E+03   -.121E+03 0.187E+03 0.289E+03   -.203E+02 -.117E+02 -.219E+02
   -.635E+02 -.140E+03 0.284E+03   0.876E+02 0.135E+03 -.301E+03   -.242E+02 0.591E+01 0.171E+02
   0.233E+03 0.292E+02 0.353E+03   -.237E+03 -.176E+02 -.379E+03   0.379E+01 -.116E+02 0.269E+02
   -.731E+01 -.113E+03 -.257E+03   0.332E+02 0.125E+03 0.276E+03   -.260E+02 -.126E+02 -.192E+02
   -.144E+03 -.123E+03 0.291E+03   0.171E+03 0.111E+03 -.304E+03   -.272E+02 0.124E+02 0.133E+02
   0.331E+02 -.521E+02 -.166E+03   -.419E+02 0.566E+02 0.170E+03   0.873E+01 -.448E+01 -.348E+01
   0.194E+03 -.733E+01 0.208E+03   -.208E+03 0.412E+02 -.215E+03   0.144E+02 -.340E+02 0.697E+01
   0.187E+03 -.226E+03 0.108E+03   -.205E+03 0.242E+03 -.105E+03   0.177E+02 -.158E+02 -.250E+01
   -.230E+03 -.101E+03 -.184E+03   0.236E+03 0.889E+02 0.206E+03   -.537E+01 0.126E+02 -.224E+02
   -.558E+02 -.103E+03 0.236E+03   0.747E+02 0.864E+02 -.259E+03   -.190E+02 0.171E+02 0.223E+02
   0.620E+02 0.732E+02 -.263E+03   -.807E+02 -.553E+02 0.285E+03   0.188E+02 -.180E+02 -.223E+02
   -.255E+02 0.139E+03 0.304E+03   -.812E+00 -.151E+03 -.322E+03   0.264E+02 0.127E+02 0.174E+02
   0.560E+02 0.132E+03 -.242E+03   -.805E+02 -.126E+03 0.259E+03   0.246E+02 -.588E+01 -.163E+02
   0.319E+02 0.722E+02 0.147E+03   -.251E+02 -.761E+02 -.153E+03   -.675E+01 0.393E+01 0.644E+01
   0.154E+03 0.126E+03 -.314E+03   -.181E+03 -.114E+03 0.326E+03   0.273E+02 -.124E+02 -.128E+02
   -.871E+02 0.151E+03 0.225E+03   0.661E+02 -.165E+03 -.245E+03   0.211E+02 0.144E+02 0.196E+02
   -.143E+03 -.215E+03 0.284E+02   0.129E+03 0.234E+03 -.169E+02   0.141E+02 -.196E+02 -.116E+02
   -.990E+02 -.625E+02 -.219E+03   0.977E+02 0.620E+02 0.232E+03   0.129E+01 0.423E+00 -.137E+02
   0.430E+03 -.733E+02 0.179E+03   -.459E+03 0.590E+02 -.184E+03   0.291E+02 0.143E+02 0.433E+01
   -.915E+02 0.329E+03 0.988E+01   0.114E+03 -.342E+03 0.463E+01   -.230E+02 0.130E+02 -.146E+02
   -.355E+03 -.318E+03 0.798E+02   0.365E+03 0.347E+03 -.718E+02   -.100E+02 -.291E+02 -.801E+01
   0.360E+03 0.252E+02 0.824E+02   -.387E+03 -.453E+02 -.725E+02   0.274E+02 0.202E+02 -.993E+01
   -.255E+03 0.216E+03 0.162E+03   0.293E+03 -.226E+03 -.166E+03   -.376E+02 0.987E+01 0.441E+01
   0.453E+03 0.473E+02 -.137E+03   -.475E+03 -.514E+02 0.145E+03   0.226E+02 0.414E+01 -.833E+01
   -.143E+02 0.366E+03 -.174E+03   0.319E+02 -.381E+03 0.201E+03   -.176E+02 0.152E+02 -.266E+02
   0.987E+02 -.329E+03 0.851E+01   -.123E+03 0.342E+03 -.220E+02   0.239E+02 -.128E+02 0.136E+02
   -.150E+03 -.631E+02 -.670E+02   0.164E+03 0.667E+02 0.620E+02   -.136E+02 -.362E+01 0.506E+01
   0.242E+03 -.296E+03 -.166E+03   -.278E+03 0.308E+03 0.167E+03   0.366E+02 -.115E+02 -.112E+01
   0.112E+02 -.354E+03 0.155E+03   -.289E+02 0.370E+03 -.181E+03   0.178E+02 -.156E+02 0.258E+02
   -.401E+03 0.748E+02 -.190E+03   0.429E+03 -.606E+02 0.193E+03   -.279E+02 -.143E+02 -.323E+01
   -.375E+03 0.258E+02 -.107E+02   0.402E+03 -.619E+01 -.950E+00   -.270E+02 -.197E+02 0.117E+02
   0.360E+03 0.289E+03 -.168E+01   -.367E+03 -.320E+03 0.188E+00   0.685E+01 0.311E+02 0.150E+01
   0.149E+03 0.214E+03 -.360E+02   -.135E+03 -.233E+03 0.233E+02   -.136E+02 0.189E+02 0.127E+02
   0.808E+02 0.120E+03 0.177E+03   -.790E+02 -.120E+03 -.190E+03   -.181E+01 -.289E-01 0.131E+02
   0.104E+03 -.320E+03 -.272E+03   -.840E+02 0.341E+03 0.285E+03   -.201E+02 -.217E+02 -.126E+02
   -.102E+03 -.280E+03 -.395E+03   0.108E+03 0.293E+03 0.416E+03   -.525E+01 -.130E+02 -.209E+02
   0.224E+03 0.155E+03 -.289E+03   -.250E+03 -.141E+03 0.310E+03   0.259E+02 -.137E+02 -.210E+02
   0.258E+02 0.159E+03 0.377E+03   -.500E+02 -.166E+03 -.404E+03   0.243E+02 0.718E+01 0.272E+02
   -.148E+02 -.233E+03 0.405E+03   0.192E+02 0.231E+03 -.434E+03   -.443E+01 0.180E+01 0.298E+02
   -.484E+01 0.244E+03 -.278E+03   0.104E+01 -.243E+03 0.308E+03   0.383E+01 -.176E+01 -.301E+02
   -.992E+02 0.310E+03 0.239E+03   0.790E+02 -.331E+03 -.251E+03   0.202E+02 0.217E+02 0.122E+02
   0.197E+03 -.397E+02 -.408E+03   -.203E+03 0.484E+02 0.428E+03   0.637E+01 -.877E+01 -.201E+02
   -.149E+03 0.134E+03 0.315E+03   0.157E+03 -.144E+03 -.335E+03   -.822E+01 0.972E+01 0.202E+02
   -.224E+03 -.168E+03 0.273E+03   0.251E+03 0.155E+03 -.294E+03   -.264E+02 0.132E+02 0.209E+02
   -.120E+02 -.183E+03 -.299E+03   0.367E+02 0.188E+03 0.324E+03   -.248E+02 -.564E+01 -.255E+02
   0.779E+02 0.291E+03 0.394E+03   -.829E+02 -.303E+03 -.416E+03   0.510E+01 0.119E+02 0.221E+02
   0.234E+03 -.319E+02 0.305E+03   -.231E+03 0.567E+02 -.321E+03   -.244E+01 -.249E+02 0.161E+02
   -.999E+02 -.932E+02 -.340E+03   0.932E+02 0.725E+02 0.364E+03   0.666E+01 0.207E+02 -.236E+02
   0.153E+03 -.208E+02 0.251E+03   -.146E+03 0.430E+02 -.269E+03   -.784E+01 -.222E+02 0.179E+02
   0.138E+03 0.125E+03 0.365E+03   -.129E+03 -.120E+03 -.387E+03   -.906E+01 -.512E+01 0.224E+02
   -.120E+03 -.106E+03 -.388E+03   0.111E+03 0.100E+03 0.409E+03   0.948E+01 0.616E+01 -.220E+02
   -.249E+03 0.503E+02 -.267E+03   0.247E+03 -.752E+02 0.283E+03   0.218E+01 0.250E+02 -.158E+02
   0.310E+03 -.326E+03 -.154E+03   -.332E+03 0.346E+03 0.146E+03   0.224E+02 -.208E+02 0.809E+01
   0.149E+03 -.369E+03 0.750E+02   -.155E+03 0.390E+03 -.781E+02   0.620E+01 -.208E+02 0.311E+01
   0.147E+03 0.241E+03 -.192E+02   -.147E+03 -.253E+03 -.279E+01   -.249E-01 0.119E+02 0.221E+02
   -.194E+03 -.615E+02 -.156E+03   0.196E+03 0.594E+02 0.152E+03   -.256E+01 0.205E+01 0.429E+01
   0.146E+03 0.206E+03 -.758E+02   -.155E+03 -.209E+03 0.510E+02   0.934E+01 0.230E+01 0.248E+02
   0.307E+03 0.311E+03 0.758E+02   -.324E+03 -.324E+03 -.852E+02   0.164E+02 0.130E+02 0.941E+01
   -.314E+03 0.513E+02 -.129E+03   0.336E+03 -.513E+02 0.106E+03   -.227E+02 0.894E-02 0.227E+02
   -.384E+03 -.480E+02 -.471E+02   0.406E+03 0.549E+02 0.234E+02   -.224E+02 -.696E+01 0.238E+02
   0.802E+02 -.254E+03 -.387E+02   -.869E+02 0.265E+03 0.115E+02   0.668E+01 -.110E+02 0.273E+02
   0.375E+03 0.541E+02 0.635E+02   -.396E+03 -.615E+02 -.397E+02   0.218E+02 0.739E+01 -.239E+02
   0.609E+02 0.120E+03 0.123E+03   -.595E+02 -.123E+03 -.950E+02   -.140E+01 0.323E+01 -.277E+02
   0.264E+03 0.232E+02 0.196E+03   -.274E+03 -.257E+02 -.191E+03   0.105E+02 0.244E+01 -.535E+01
   0.311E+03 -.325E+02 0.791E+02   -.333E+03 0.332E+02 -.557E+02   0.217E+02 -.661E+00 -.235E+02
   -.312E+03 0.332E+03 0.114E+03   0.335E+03 -.353E+03 -.105E+03   -.239E+02 0.207E+02 -.850E+01
   -.152E+03 0.436E+03 -.493E+02   0.157E+03 -.457E+03 0.525E+02   -.462E+01 0.213E+02 -.323E+01
   -.173E+03 -.199E+03 0.112E+03   0.185E+03 0.202E+03 -.875E+02   -.113E+02 -.286E+01 -.246E+02
   -.266E+03 -.332E+03 -.179E+03   0.281E+03 0.346E+03 0.189E+03   -.152E+02 -.143E+02 -.103E+02
   -.137E+03 -.267E+03 0.395E+02   0.139E+03 0.281E+03 -.176E+02   -.232E+01 -.142E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.152E+02 0.663E+01 0.654E+00   0.259E-11 -.335E-11 -.675E-13   0.151E+02 -.673E+01 -.362E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12169      3.60495     10.62260         0.003154      0.027927     -0.030104
     -1.23407      2.60810     12.70894         0.011731     -0.002955     -0.000010
      8.17501      9.17227      1.53232        -0.009378      0.004861     -0.000365
      3.04054      7.83710      7.86451        -0.007201     -0.005533      0.000439
      3.87563      3.91913      6.45339         0.001802      0.004301      0.004809
     -1.18626     10.43833     11.16809         0.004209     -0.005407      0.002630
      4.95230      9.10531      1.39324        -0.003186     -0.000069      0.001085
      8.11678      1.35089      3.10398        -0.001195     -0.001041     -0.002621
      1.97595      2.64592     12.84820        -0.003310      0.002017      0.009615
     -3.61975     11.63071     12.91052        -0.000992      0.001331     -0.001145
      5.44788      8.95157     12.68603        -0.002905      0.000949     -0.003193
      1.50064      2.83527      1.56409         0.004111      0.000492      0.002425
     10.56982      0.13768      1.38575        -0.000697     -0.000507      0.003279
     -1.46827      5.22335      7.88818         0.001743      0.000786     -0.006423
      9.65848      3.95638      3.23524        -0.002559     -0.001838     -0.001537
      5.11501      1.16745      3.25451         0.000804     -0.002583     -0.000955
      1.74211      5.17685     11.10481        -0.000388      0.003618     -0.001791
      8.41653      1.13609      6.18116        -0.002466     -0.002524     -0.010461
     -1.48654     10.64618      8.08656         0.002381     -0.002490      0.000987
      5.21746      6.65675      3.19005        -0.001502      0.001957     -0.000267
      1.82653     10.63131     11.00691         0.001974     -0.002952      0.000512
     -2.70069      7.83170     11.03600         0.005976      0.001296     -0.000789
      8.41226      6.55230      6.38137         0.001698     -0.003556      0.002095
     -1.35261      5.09208     11.09177         0.006325      0.006907      0.005148
      5.34658      1.31045      6.48236         0.003670      0.001150      0.001217
      5.34726      6.61394      6.42788         0.001812     -0.004083      0.003385
     -3.01619      7.89617      7.96046         0.005106     -0.006018     -0.006244
      3.65054      3.91385      3.29813         0.000353      0.003684      0.001952
      3.25573      7.87246     11.03297        -0.003128     -0.005219      0.011758
      9.96262      3.87556      6.30772        -0.000053      0.003004     -0.001893
      2.72877      0.00166      1.82259         0.000947      0.003559      0.006857
      1.56899      5.20029      7.84742        -0.001828      0.002791      0.005088
      1.60694     10.46349      7.78732        -0.005954      0.000850     -0.000485
     -5.07619      9.00273     12.85329        -0.002616      0.003454     -0.008258
      8.32083      6.69770      3.19762        -0.004853     -0.006424     -0.004051
      4.21414     11.78084     12.45386         0.002814     -0.002268     -0.006709
     12.02622      2.78323      1.40869         0.005302     -0.004115      0.005330
     11.94586      1.27914      1.54478         0.005356      0.009651      0.005698
     -1.30991      8.81074     11.01088         0.005973     -0.001305      0.004766
      0.06713      5.35579     11.57896        -0.020972      0.000735      0.001523
     -1.95488      6.85048      7.55554        -0.004404     -0.000312     -0.014533
      2.16268      6.55830      7.34533         0.004732      0.003684     -0.001986
      6.80440      1.53421      6.82506        -0.016747     -0.002544     -0.002516
      5.19924     10.63910     12.22274        -0.007175      0.004674     -0.006765
      6.60930      9.22919      1.54461         0.003756      0.006137      0.001612
     -5.00474     10.51145     12.73135        -0.004678     -0.009075     -0.004498
      8.26775      2.97613      3.26644         0.001666     -0.000761      0.006974
      4.77992      5.21973      6.83579         0.007329      0.013985      0.006568
      4.45428      2.74112      2.80773        -0.013840      0.011764      0.006847
      2.46850      9.06364     11.50167         0.004569      0.000130      0.001182
      0.14211     10.23453      7.48107         0.010791      0.000975     -0.004809
      8.89433      4.92023      6.69220         0.007442     -0.004848      0.005192
      0.33923      2.55634     12.63489        -0.008186     -0.004147      0.002643
      1.74560      1.15103      2.02998         0.007152     -0.001912      0.009394
      6.89453      6.38498      2.77315         0.011476     -0.000115      0.000106
     11.00004      3.54112      2.20758         0.010830     -0.003456     -0.003377
     -2.25700     10.91853     12.24548         0.005270     -0.004810      0.003099
     -1.84725      3.74923     11.70919         0.008636      0.008243     -0.004518
     11.20004      4.07894      7.18367        -0.007331     -0.007585     -0.001640
      4.51513      7.67539      7.20011        -0.001980     -0.008580      0.004952
      4.73719      0.13521      7.20353         0.004027      0.014916     -0.006906
      4.71870      7.97152     11.39745        -0.008762     -0.004102     -0.008765
      4.49888      7.93959      2.39068        -0.000392      0.001980      0.002470
      3.84885      0.02694      2.84742        -0.002357     -0.005075     -0.001339
     -4.27074      7.69144      7.11194         0.005916      0.003022      0.001679
      2.47990      3.79747     11.80001        -0.036227      0.008440      0.021683
      2.21491      3.84594      2.82677         0.011493      0.005506      0.014105
      3.08440     11.76711     11.43907         0.004330     -0.000863     -0.000890
      8.77795      8.03272      2.53964        -0.008245     -0.006806     -0.000558
      2.20392     11.62258      7.03250        -0.001962     -0.011618      0.006049
      2.44374      4.08722      7.21372         0.000160      0.005468      0.006472
     -4.05601      8.25940     12.03451        -0.008808      0.005914      0.000017
      9.20611      0.85267      2.05225        -0.005221      0.005214     -0.005329
     -0.19822      3.22801      1.66086        -0.005852     -0.005904      0.000371
      0.29378     10.86547     11.63716         0.006386     -0.003884      0.003006
     -2.30114      6.17725     11.53080         0.011888     -0.014208      0.002769
      0.18616      5.05984      7.28442         0.007427     -0.002068     -0.000013
      2.37383      9.16552      7.26972         0.000395     -0.008847      0.002679
      4.57339      2.59482      7.00692         0.009850     -0.005621     -0.003970
      7.14809      8.55705     12.60609         0.007887      0.005388     -0.005277
      4.33088     10.48968      1.84889        -0.004899     -0.004105      0.001762
      2.64155      1.28201     12.41176         0.001472     -0.010439      0.003770
      9.27666      5.61850      2.75674        -0.012961      0.006830     -0.006583
      6.75045      6.70942      6.93958        -0.013364     -0.000127     -0.001435
      6.63958      0.95317      2.59514         0.002035      0.007687     -0.005709
     -2.48238      9.28112      7.66105         0.001092     -0.014757     -0.001507
      2.62859      6.59635     11.53266         0.005474      0.018209      0.000965
      4.30601      5.20948      2.91803        -0.005852     -0.014671      0.002889
     11.77701      1.24890     12.27445         0.004860     -0.001837     -0.004768
     -4.83279     10.53265      1.98218        -0.001767      0.000426      0.001787
      9.42868      2.48883      6.59755         0.003787      0.012313     -0.012496
     11.81477      3.04888     14.26081         0.007647     -0.008626      0.000518
     -1.48426     11.08904      9.70968         0.008032     -0.008728      0.003928
     -1.37898      4.89276      9.58288         0.003755      0.013814      0.017269
      3.18552      7.81998      9.44922        -0.013675     -0.006135     -0.007147
      5.08248      1.23726      5.00395         0.004211      0.004034      0.017180
      4.76780      8.62792     14.20811         0.000843     -0.000480     -0.002007
     -3.48460     11.82559      0.30280        -0.008862     -0.001285      0.012746
     10.36429      4.06737      4.85164        -0.003304      0.010376      0.010034
      5.17625      6.84048      4.96051         0.002179     -0.008761      0.024451
     -3.39421      7.69990      9.42100         0.014300     -0.008650     -0.011568
      1.64185      5.13818      9.33731        -0.003672      0.017285     -0.021070
      3.58388      3.87510      4.88210         0.008065      0.006404     -0.005990
     10.44908     -0.03042     13.98062         0.012553      0.001492     -0.017172
     -4.83323      8.73399     -0.00802        -0.008818      0.007316     -0.003906
      8.36808      0.68625      4.56229        -0.007309     -0.008073     -0.009368
      1.90873     10.55288      9.25792        -0.006041     -0.007380     -0.006894
      2.13848      3.17330      0.01702        -0.000711     -0.003171      0.007948
      8.38733      6.93721      4.69857        -0.002373     -0.011692     -0.013105
 -----------------------------------------------------------------------------------
    total drift:                               -0.036756     -0.099946      0.291340


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04513252 eV

  energy  without entropy=    -1007.04513252  energy(sigma->0) =    -1007.04513252
 
 d Force = 0.1072272E-04[-0.223E-05, 0.237E-04]  d Energy =-0.5677671E-04 0.675E-04
 d Force = 0.2566598E+00[ 0.257E+00, 0.257E+00]  d Ewald  = 0.1938029E+00 0.629E-01


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


    POTLOK:  cpu time      2.3462: real time      2.3541


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


 stress matrix after NEB project (eV)
     -0.18374     -0.00174     -0.02022
     -0.00095     -0.24272     -0.00087
     -0.01977     -0.00289     -0.37856
  FORCES: max atom, RMS     0.043056    0.012964
  FORCE total and by dimension    0.135344    0.036227
  Stress total and by dimension    0.486618    0.378563


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


    WAVPRE:  cpu time      0.0213: real time      0.0216
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46410.44 KBytes
  max/ min on nodes  :       1788.90       1034.74

    ORTHCH:  cpu time      0.1709: real time      0.1713
    POTLOK:  cpu time      2.3366: real time      2.3421
    EDDIAG:  cpu time      0.4850: real time      0.4862
     LOOP+:  cpu time     51.3312: real time     51.4881


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.5556: real time      2.5616
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5635: real time      2.5695

 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.7937355E-04  (-0.2918941E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2641149 magnetization       0.0549856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.35064265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79372708
  PAW double counting   =     84593.51701316   -92027.36048024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.22462245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520455 eV

  energy without entropy =    -1007.04520455  energy(sigma->0) =    -1007.04520455


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




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


    TRIAL :  cpu time      2.0198: real time      2.0247
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0208: real time      2.0260

 eigenvalue-minimisations  :  1870
 total energy-change (2. order) :-0.8866919E-06  (-0.8870789E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2641149 magnetization       0.0549856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.35064265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79372708
  PAW double counting   =     84593.51701316   -92027.36048024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.22462334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520544 eV

  energy without entropy =    -1007.04520544  energy(sigma->0) =    -1007.04520544


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




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


    TRIAL :  cpu time      1.8821: real time      1.8866
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8831: real time      1.8880

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.1552107E-06  (-0.1549392E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2641149 magnetization       0.0549856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.35064265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79372708
  PAW double counting   =     84593.51701316   -92027.36048024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.22462349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520559 eV

  energy without entropy =    -1007.04520559  energy(sigma->0) =    -1007.04520559


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




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


    TRIAL :  cpu time      1.6467: real time      1.6507
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6478: real time      1.6520

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7337076E-07  (-0.7323158E-07)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2641149 magnetization       0.0549856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.35064265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79372708
  PAW double counting   =     84593.51701316   -92027.36048024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.22462357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520567 eV

  energy without entropy =    -1007.04520567  energy(sigma->0) =    -1007.04520567


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




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


    TRIAL :  cpu time      1.6529: real time      1.6568
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      1.8032: real time      1.8079

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4796311E-07  (-0.4876125E-07)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2713888 magnetization       0.0540593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.35064265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79372708
  PAW double counting   =     84593.51701316   -92027.36048024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.22462361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520572 eV

  energy without entropy =    -1007.04520572  energy(sigma->0) =    -1007.04520572


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




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


    POTLOK:  cpu time      0.4894: real time      0.4906
    SETDIJ:  cpu time      1.7842: real time      1.7885
    TRIAL :  cpu time      1.9201: real time      1.9248
    CORREC:  cpu time      3.1916: real time      3.1994
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.5397: real time      7.5581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1308655E-03  (-0.7319391E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2691431 magnetization       0.0539851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.96788495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81092211
  PAW double counting   =     84594.27819217   -92028.38455827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.36154647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04507485 eV

  energy without entropy =    -1007.04507485  energy(sigma->0) =    -1007.04507485


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4761: real time      0.4772
    SETDIJ:  cpu time      1.8537: real time      1.8581
    TRIAL :  cpu time      1.8552: real time      1.8598
    CORREC:  cpu time      3.2375: real time      3.2454
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5749: real time      7.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7784204E-04  (-0.1807698E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2688255 magnetization       0.0538291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.55237194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79501311
  PAW double counting   =     84593.78350783   -92027.67796655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.97313569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04515269 eV

  energy without entropy =    -1007.04515269  energy(sigma->0) =    -1007.04515269


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4855: real time      0.4867
    SETDIJ:  cpu time      1.8366: real time      1.8410
    TRIAL :  cpu time      1.8101: real time      1.8146
    CORREC:  cpu time      3.2476: real time      3.2555
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5318: real time      7.5505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2194228E-04  (-0.6892757E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2682948 magnetization       0.0540260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.54441012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79591339
  PAW double counting   =     84593.68823758   -92027.59516969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.96954634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04517463 eV

  energy without entropy =    -1007.04517463  energy(sigma->0) =    -1007.04517463


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4753
    SETDIJ:  cpu time      1.8600: real time      1.8644
    TRIAL :  cpu time      1.8193: real time      1.8238
    CORREC:  cpu time      3.2605: real time      3.2684
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5654: real time      7.5841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7288763E-05  (-0.1280174E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685117 magnetization       0.0545180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.41461736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79103230
  PAW double counting   =     84593.53004096   -92027.38862021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.14281816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04518192 eV

  energy without entropy =    -1007.04518192  energy(sigma->0) =    -1007.04518192


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5309: real time      0.5322
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.9740: real time      1.9790
    CORREC:  cpu time      3.2978: real time      3.3059
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.8120: real time      7.8315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262077E-04  (-0.8796066E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2688348 magnetization       0.0545127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.37094999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78990552
  PAW double counting   =     84593.44689431   -92027.33947140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.15137353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04519454 eV

  energy without entropy =    -1007.04519454  energy(sigma->0) =    -1007.04519454


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5097: real time      0.5109
    SETDIJ:  cpu time      1.8676: real time      1.8720
    TRIAL :  cpu time      1.8516: real time      1.8563
    CORREC:  cpu time      3.3481: real time      3.3563
    EDDIAG:  cpu time      0.4850: real time      0.4862
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      8.2119: real time      8.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6079354E-05  (-0.5143600E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685633 magnetization       0.0543250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.33333565
  Ewald energy   TEWEN  =     -5432.03037671
  -Hartree energ DENC   =    -64133.40231676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79156150
  PAW double counting   =     84593.45882275   -92027.39511486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.07795379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04520062 eV

  energy without entropy =    -1007.04520062  energy(sigma->0) =    -1007.04520062


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


  average scaling for gradient   0.6330


 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 -86.0645       2 -53.7311       3 -53.6349       4 -55.0025       5 -54.9841
       6 -50.9553       7 -51.6311       8 -50.9501       9 -52.1418      10-104.4859
      11-105.3426      12-105.4671      13-104.3767      14-106.1812      15-105.2174
      16-105.1781      17-106.0627      18-105.2253      19-105.2324      20-105.6785
      21-105.1573      22-105.1997      23-106.1303      24 -85.3934      25 -85.3471
      26 -86.4653      27 -84.8949      28 -85.4751      29 -85.4957      30 -84.9133
      31 -85.0036      32 -86.4858      33 -85.3952      34 -84.9515      35 -85.3394
      36 -84.9343      37 -84.9584      38-124.8387      39-123.2572      40-125.5487
      41-125.3580      42-127.3652      43-125.3486      44-125.0544      45-124.8995
      46-124.8714      47-123.2530      48-127.3345      49-125.3956      50-125.3758
      51-125.4002      52-125.3614      53-125.1628      54-125.1471      55-125.4864
      56-125.1298      57-123.0342      58-126.2031      59-125.3055      60-127.2569
      61-125.2889      62-125.3772      63-123.6516      64-125.0394      65-125.2680
      66-124.7983      67-125.3872      68-124.9793      69-126.1733      70-125.3158
      71-127.2465      72-125.1279      73-122.9839      74-125.1482      75-123.1492
      76-125.2854      77-126.2363      78-126.7082      79-126.6388      80-125.1359
      81-123.2571      82-123.6033      83-125.2564      84-126.2341      85-123.1463
      86-125.0923      87-125.6042      88-125.5506      89-126.0431      90-126.0584
      91-125.1089      92-125.9991      93-123.1684      94-125.6890      95-126.9395
      96-125.4155      97-123.5579      98-124.9476      99-125.0061     100-126.2827
     101-125.0014     102-126.3632     103-126.8656     104-124.8517     105-125.9442
     106-123.1813     107-125.4560     108-123.8774     109-125.6296
 
 
 
 E-fermi :   1.3858     XC(G=0):  -6.6435     alpha+bet : -6.0597

 Fermi energy:         1.3858228903

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9539      1.00000
      2    -140.9359      1.00000
      3    -139.6795      1.00000
      4    -139.5830      1.00000
      5    -138.0766      1.00000
      6    -137.5641      1.00000
      7    -136.8888      1.00000
      8    -136.8842      1.00000
      9    -113.4530      1.00000
     10    -107.0061      1.00000
     11    -106.9545      1.00000
     12    -106.8881      1.00000
     13    -106.5019      1.00000
     14    -106.2925      1.00000
     15    -106.1678      1.00000
     16    -106.0576      1.00000
     17    -106.0478      1.00000
     18    -106.0415      1.00000
     19    -106.0248      1.00000
     20    -105.9992      1.00000
     21    -105.9781      1.00000
     22    -105.3075      1.00000
     23    -105.1985      1.00000
     24     -95.1920      1.00000
     25     -95.1801      1.00000
     26     -95.1787      1.00000
     27     -95.1609      1.00000
     28     -95.1487      1.00000
     29     -95.1322      1.00000
     30     -93.9078      1.00000
     31     -93.9027      1.00000
     32     -93.8793      1.00000
     33     -93.8117      1.00000
     34     -93.8085      1.00000
     35     -93.7789      1.00000
     36     -92.3369      1.00000
     37     -92.2857      1.00000
     38     -92.2566      1.00000
     39     -91.8336      1.00000
     40     -91.7569      1.00000
     41     -91.7497      1.00000
     42     -91.1148      1.00000
     43     -91.1094      1.00000
     44     -91.1006      1.00000
     45     -91.0969      1.00000
     46     -91.0946      1.00000
     47     -91.0893      1.00000
     48     -69.4345      1.00000
     49     -69.3688      1.00000
     50     -69.2746      1.00000
     51     -66.7551      1.00000
     52     -66.7318      1.00000
     53     -66.7175      1.00000
     54     -66.7043      1.00000
     55     -66.6790      1.00000
     56     -66.6668      1.00000
     57     -66.6573      1.00000
     58     -66.6108      1.00000
     59     -66.5828      1.00000
     60     -66.2759      1.00000
     61     -66.2342      1.00000
     62     -66.1805      1.00000
     63     -66.0414      1.00000
     64     -66.0309      1.00000
     65     -65.9898      1.00000
     66     -65.9188      1.00000
     67     -65.9066      1.00000
     68     -65.8621      1.00000
     69     -65.8171      1.00000
     70     -65.8063      1.00000
     71     -65.7952      1.00000
     72     -65.7928      1.00000
     73     -65.7877      1.00000
     74     -65.7856      1.00000
     75     -65.7757      1.00000
     76     -65.7721      1.00000
     77     -65.7665      1.00000
     78     -65.7473      1.00000
     79     -65.7454      1.00000
     80     -65.7435      1.00000
     81     -65.7373      1.00000
     82     -65.7283      1.00000
     83     -65.7271      1.00000
     84     -65.7096      1.00000
     85     -65.6683      1.00000
     86     -65.6465      1.00000
     87     -65.0751      1.00000
     88     -65.0412      1.00000
     89     -64.9915      1.00000
     90     -64.9705      1.00000
     91     -64.9319      1.00000
     92     -64.8784      1.00000
     93     -26.1231      1.00000
     94     -25.7740      1.00000
     95     -25.1307      1.00000
     96     -24.9949      1.00000
     97     -24.8155      1.00000
     98     -24.7881      1.00000
     99     -24.7740      1.00000
    100     -24.7437      1.00000
    101     -24.4563      1.00000
    102     -24.4426      1.00000
    103     -24.2948      1.00000
    104     -24.2628      1.00000
    105     -24.2476      1.00000
    106     -24.2284      1.00000
    107     -24.1445      1.00000
    108     -23.8015      1.00000
    109     -23.6876      1.00000
    110     -23.3518      1.00000
    111     -23.0963      1.00000
    112     -23.0621      1.00000
    113     -23.0212      1.00000
    114     -22.9906      1.00000
    115     -22.9704      1.00000
    116     -22.9304      1.00000
    117     -22.8680      1.00000
    118     -22.7958      1.00000
    119     -22.4318      1.00000
    120     -22.4161      1.00000
    121     -22.3051      1.00000
    122     -22.2625      1.00000
    123     -22.2336      1.00000
    124     -22.2150      1.00000
    125     -22.1733      1.00000
    126     -22.1712      1.00000
    127     -22.1486      1.00000
    128     -22.1301      1.00000
    129     -22.1208      1.00000
    130     -22.1045      1.00000
    131     -22.0495      1.00000
    132     -22.0050      1.00000
    133     -21.9932      1.00000
    134     -21.9467      1.00000
    135     -21.8987      1.00000
    136     -21.8960      1.00000
    137     -21.7917      1.00000
    138     -21.7788      1.00000
    139     -21.7704      1.00000
    140     -21.7607      1.00000
    141     -21.7192      1.00000
    142     -21.6914      1.00000
    143     -21.6856      1.00000
    144     -21.6771      1.00000
    145     -21.6372      1.00000
    146     -21.6138      1.00000
    147     -21.6033      1.00000
    148     -21.5906      1.00000
    149     -21.5170      1.00000
    150     -21.4620      1.00000
    151     -21.1630      1.00000
    152     -20.5119      1.00000
    153     -20.4993      1.00000
    154     -20.4182      1.00000
    155     -20.3450      1.00000
    156     -19.9109      1.00000
    157     -19.8144      1.00000
    158     -19.5645      1.00000
    159     -19.3679      1.00000
    160     -19.3606      1.00000
    161     -19.2893      1.00000
    162     -19.2760      1.00000
    163     -19.2156      1.00000
    164     -19.1614      1.00000
    165     -14.6575      1.00000
    166     -13.7820      1.00000
    167     -13.4500      1.00000
    168     -13.1506      1.00000
    169     -13.0304      1.00000
    170     -12.7642      1.00000
    171     -12.4796      1.00000
    172     -12.4496      1.00000
    173     -12.0345      1.00000
    174     -11.9446      1.00000
    175     -11.9115      1.00000
    176     -11.7182      1.00000
    177     -11.6767      1.00000
    178     -11.6110      1.00000
    179     -11.3759      1.00000
    180     -11.2845      1.00000
    181     -11.0981      1.00000
    182     -10.8309      1.00000
    183     -10.5189      1.00000
    184     -10.4535      1.00000
    185     -10.3831      1.00000
    186     -10.2710      1.00000
    187     -10.2479      1.00000
    188     -10.0173      1.00000
    189      -9.9576      1.00000
    190      -9.9248      1.00000
    191      -9.8399      1.00000
    192      -9.6924      1.00000
    193      -9.6847      1.00000
    194      -9.6284      1.00000
    195      -9.5806      1.00000
    196      -9.5317      1.00000
    197      -9.5015      1.00000
    198      -9.4772      1.00000
    199      -9.3912      1.00000
    200      -9.3381      1.00000
    201      -9.3022      1.00000
    202      -9.1994      1.00000
    203      -9.0713      1.00000
    204      -9.0523      1.00000
    205      -8.9474      1.00000
    206      -8.8904      1.00000
    207      -8.8606      1.00000
    208      -8.8541      1.00000
    209      -8.7881      1.00000
    210      -8.7100      1.00000
    211      -8.6939      1.00000
    212      -8.6413      1.00000
    213      -8.5400      1.00000
    214      -8.5331      1.00000
    215      -8.5178      1.00000
    216      -8.4815      1.00000
    217      -8.3908      1.00000
    218      -8.3588      1.00000
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    411       6.0211      0.00000
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    520       9.5871      0.00000
 Fermi energy:         1.3858228903

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9542      1.00000
      2    -140.9359      1.00000
      3    -139.6792      1.00000
      4    -139.5831      1.00000
      5    -138.0756      1.00000
      6    -137.5641      1.00000
      7    -136.8888      1.00000
      8    -136.8842      1.00000
      9    -113.3138      1.00000
     10    -107.0061      1.00000
     11    -106.9545      1.00000
     12    -106.8879      1.00000
     13    -106.5019      1.00000
     14    -106.2924      1.00000
     15    -106.1678      1.00000
     16    -106.0576      1.00000
     17    -106.0478      1.00000
     18    -106.0415      1.00000
     19    -106.0248      1.00000
     20    -105.9992      1.00000
     21    -105.9780      1.00000
     22    -105.3075      1.00000
     23    -105.1985      1.00000
     24     -95.1920      1.00000
     25     -95.1801      1.00000
     26     -95.1787      1.00000
     27     -95.1608      1.00000
     28     -95.1484      1.00000
     29     -95.1321      1.00000
     30     -93.9076      1.00000
     31     -93.9025      1.00000
     32     -93.8793      1.00000
     33     -93.8117      1.00000
     34     -93.8085      1.00000
     35     -93.7789      1.00000
     36     -92.3363      1.00000
     37     -92.2837      1.00000
     38     -92.2556      1.00000
     39     -91.8336      1.00000
     40     -91.7569      1.00000
     41     -91.7497      1.00000
     42     -91.1148      1.00000
     43     -91.1094      1.00000
     44     -91.1006      1.00000
     45     -91.0969      1.00000
     46     -91.0946      1.00000
     47     -91.0893      1.00000
     48     -69.2602      1.00000
     49     -69.2117      1.00000
     50     -69.1586      1.00000
     51     -66.7551      1.00000
     52     -66.7318      1.00000
     53     -66.7175      1.00000
     54     -66.7043      1.00000
     55     -66.6790      1.00000
     56     -66.6668      1.00000
     57     -66.6570      1.00000
     58     -66.6104      1.00000
     59     -66.5826      1.00000
     60     -66.2759      1.00000
     61     -66.2342      1.00000
     62     -66.1805      1.00000
     63     -66.0413      1.00000
     64     -66.0309      1.00000
     65     -65.9897      1.00000
     66     -65.9188      1.00000
     67     -65.9066      1.00000
     68     -65.8621      1.00000
     69     -65.8171      1.00000
     70     -65.8063      1.00000
     71     -65.7952      1.00000
     72     -65.7928      1.00000
     73     -65.7877      1.00000
     74     -65.7856      1.00000
     75     -65.7757      1.00000
     76     -65.7721      1.00000
     77     -65.7665      1.00000
     78     -65.7472      1.00000
     79     -65.7454      1.00000
     80     -65.7435      1.00000
     81     -65.7373      1.00000
     82     -65.7283      1.00000
     83     -65.7271      1.00000
     84     -65.7096      1.00000
     85     -65.6683      1.00000
     86     -65.6465      1.00000
     87     -65.0751      1.00000
     88     -65.0412      1.00000
     89     -64.9915      1.00000
     90     -64.9705      1.00000
     91     -64.9319      1.00000
     92     -64.8784      1.00000
     93     -26.1206      1.00000
     94     -25.7714      1.00000
     95     -25.1292      1.00000
     96     -24.9936      1.00000
     97     -24.8150      1.00000
     98     -24.7873      1.00000
     99     -24.7738      1.00000
    100     -24.7417      1.00000
    101     -24.4562      1.00000
    102     -24.4424      1.00000
    103     -24.2941      1.00000
    104     -24.2614      1.00000
    105     -24.2471      1.00000
    106     -24.2284      1.00000
    107     -24.1445      1.00000
    108     -23.7985      1.00000
    109     -23.6843      1.00000
    110     -23.3486      1.00000
    111     -23.0947      1.00000
    112     -23.0603      1.00000
    113     -23.0158      1.00000
    114     -22.9898      1.00000
    115     -22.9698      1.00000
    116     -22.9302      1.00000
    117     -22.8668      1.00000
    118     -22.7927      1.00000
    119     -22.4303      1.00000
    120     -22.4161      1.00000
    121     -22.3028      1.00000
    122     -22.2620      1.00000
    123     -22.2323      1.00000
    124     -22.2147      1.00000
    125     -22.1709      1.00000
    126     -22.1707      1.00000
    127     -22.1478      1.00000
    128     -22.1294      1.00000
    129     -22.1206      1.00000
    130     -22.1013      1.00000
    131     -22.0494      1.00000
    132     -22.0041      1.00000
    133     -21.9831      1.00000
    134     -21.9458      1.00000
    135     -21.8986      1.00000
    136     -21.8958      1.00000
    137     -21.7916      1.00000
    138     -21.7787      1.00000
    139     -21.7702      1.00000
    140     -21.7606      1.00000
    141     -21.7192      1.00000
    142     -21.6914      1.00000
    143     -21.6856      1.00000
    144     -21.6769      1.00000
    145     -21.6370      1.00000
    146     -21.6137      1.00000
    147     -21.6033      1.00000
    148     -21.5906      1.00000
    149     -21.5170      1.00000
    150     -21.4620      1.00000
    151     -21.1011      1.00000
    152     -20.5114      1.00000
    153     -20.4993      1.00000
    154     -20.4181      1.00000
    155     -20.3297      1.00000
    156     -19.9086      1.00000
    157     -19.8144      1.00000
    158     -19.5645      1.00000
    159     -19.3679      1.00000
    160     -19.3606      1.00000
    161     -19.2893      1.00000
    162     -19.2751      1.00000
    163     -19.2155      1.00000
    164     -19.1614      1.00000
    165     -14.6552      1.00000
    166     -13.7801      1.00000
    167     -13.4474      1.00000
    168     -13.1502      1.00000
    169     -13.0300      1.00000
    170     -12.7627      1.00000
    171     -12.4785      1.00000
    172     -12.4466      1.00000
    173     -12.0340      1.00000
    174     -11.9441      1.00000
    175     -11.9110      1.00000
    176     -11.7166      1.00000
    177     -11.6765      1.00000
    178     -11.6107      1.00000
    179     -11.3758      1.00000
    180     -11.2821      1.00000
    181     -11.0942      1.00000
    182     -10.8284      1.00000
    183     -10.5155      1.00000
    184     -10.4520      1.00000
    185     -10.3812      1.00000
    186     -10.2697      1.00000
    187     -10.2443      1.00000
    188     -10.0149      1.00000
    189      -9.9555      1.00000
    190      -9.9236      1.00000
    191      -9.8346      1.00000
    192      -9.6907      1.00000
    193      -9.6842      1.00000
    194      -9.6276      1.00000
    195      -9.5796      1.00000
    196      -9.5312      1.00000
    197      -9.5000      1.00000
    198      -9.4766      1.00000
    199      -9.3901      1.00000
    200      -9.3376      1.00000
    201      -9.3014      1.00000
    202      -9.1987      1.00000
    203      -9.0708      1.00000
    204      -9.0518      1.00000
    205      -8.9471      1.00000
    206      -8.8894      1.00000
    207      -8.8598      1.00000
    208      -8.8538      1.00000
    209      -8.7875      1.00000
    210      -8.7093      1.00000
    211      -8.6932      1.00000
    212      -8.6392      1.00000
    213      -8.5398      1.00000
    214      -8.5325      1.00000
    215      -8.5175      1.00000
    216      -8.4799      1.00000
    217      -8.3906      1.00000
    218      -8.3579      1.00000
    219      -8.3234      1.00000
    220      -8.2898      1.00000
    221      -8.2328      1.00000
    222      -8.1959      1.00000
    223      -8.1073      1.00000
    224      -8.0051      1.00000
    225      -7.9471      1.00000
    226      -7.8858      1.00000
    227      -7.8560      1.00000
    228      -7.7391      1.00000
    229      -7.4673      1.00000
    230      -7.3876      1.00000
    231      -7.3431      1.00000
    232      -7.1348      1.00000
    233      -7.0801      1.00000
    234      -7.0431      1.00000
    235      -7.0316      1.00000
    236      -7.0055      1.00000
    237      -6.9629      1.00000
    238      -6.9074      1.00000
    239      -6.8497      1.00000
    240      -6.7742      1.00000
    241      -6.7574      1.00000
    242      -6.7231      1.00000
    243      -6.6501      1.00000
    244      -6.5859      1.00000
    245      -6.5586      1.00000
    246      -6.4978      1.00000
    247      -6.4428      1.00000
    248      -6.4259      1.00000
    249      -6.4059      1.00000
    250      -6.3795      1.00000
    251      -6.3280      1.00000
    252      -6.3143      1.00000
    253      -6.2699      1.00000
    254      -6.2492      1.00000
    255      -6.1987      1.00000
    256      -6.1311      1.00000
    257      -6.1075      1.00000
    258      -6.0823      1.00000
    259      -6.0611      1.00000
    260      -6.0409      1.00000
    261      -6.0069      1.00000
    262      -5.9774      1.00000
    263      -5.9669      1.00000
    264      -5.9250      1.00000
    265      -5.8972      1.00000
    266      -5.8447      1.00000
    267      -5.8282      1.00000
    268      -5.8152      1.00000
    269      -5.8054      1.00000
    270      -5.7754      1.00000
    271      -5.7702      1.00000
    272      -5.7224      1.00000
    273      -5.6884      1.00000
    274      -5.6818      1.00000
    275      -5.6581      1.00000
    276      -5.6373      1.00000
    277      -5.6296      1.00000
    278      -5.6062      1.00000
    279      -5.5837      1.00000
    280      -5.5763      1.00000
    281      -5.5722      1.00000
    282      -5.5491      1.00000
    283      -5.5059      1.00000
    284      -5.4264      1.00000
    285      -5.4161      1.00000
    286      -5.4024      1.00000
    287      -5.3647      1.00000
    288      -5.3440      1.00000
    289      -5.3125      1.00000
    290      -5.2845      1.00000
    291      -5.2612      1.00000
    292      -5.2557      1.00000
    293      -5.2282      1.00000
    294      -5.2214      1.00000
    295      -5.1985      1.00000
    296      -5.1767      1.00000
    297      -5.1576      1.00000
    298      -5.1242      1.00000
    299      -5.1236      1.00000
    300      -5.1020      1.00000
    301      -5.0893      1.00000
    302      -5.0218      1.00000
    303      -5.0114      1.00000
    304      -4.9944      1.00000
    305      -4.9592      1.00000
    306      -4.9430      1.00000
    307      -4.9146      1.00000
    308      -4.8748      1.00000
    309      -4.8572      1.00000
    310      -4.8522      1.00000
    311      -4.8166      1.00000
    312      -4.7923      1.00000
    313      -4.6927      1.00000
    314      -4.6362      1.00000
    315      -4.5201      1.00000
    316      -4.5083      1.00000
    317      -4.4598      1.00000
    318      -4.4326      1.00000
    319      -4.3597      1.00000
    320      -4.3180      1.00000
    321      -4.2527      1.00000
    322      -4.2420      1.00000
    323      -4.1753      1.00000
    324      -4.1375      1.00000
    325      -4.1250      1.00000
    326      -4.1123      1.00000
    327      -4.0738      1.00000
    328      -4.0637      1.00000
    329      -4.0356      1.00000
    330      -4.0187      1.00000
    331      -4.0066      1.00000
    332      -3.9494      1.00000
    333      -3.9259      1.00000
    334      -3.9125      1.00000
    335      -3.8977      1.00000
    336      -3.8795      1.00000
    337      -3.8550      1.00000
    338      -3.8430      1.00000
    339      -3.8285      1.00000
    340      -3.7991      1.00000
    341      -3.7496      1.00000
    342      -3.6995      1.00000
    343      -3.6554      1.00000
    344      -3.6351      1.00000
    345      -3.6002      1.00000
    346      -3.5683      1.00000
    347      -3.5284      1.00000
    348      -3.5077      1.00000
    349      -3.4951      1.00000
    350      -3.4882      1.00000
    351      -3.4601      1.00000
    352      -3.4559      1.00000
    353      -3.4136      1.00000
    354      -3.4036      1.00000
    355      -3.3975      1.00000
    356      -3.3739      1.00000
    357      -3.3586      1.00000
    358      -3.3289      1.00000
    359      -3.3033      1.00000
    360      -3.2855      1.00000
    361      -3.2580      1.00000
    362      -3.2228      1.00000
    363      -3.2156      1.00000
    364      -3.1898      1.00000
    365      -3.1384      1.00000
    366      -2.9799      1.00000
    367      -2.9378      1.00000
    368      -2.8843      1.00000
    369      -2.8468      1.00000
    370      -2.7665      1.00000
    371      -2.7538      1.00000
    372      -2.5741      1.00000
    373      -2.4825      1.00000
    374      -2.2240      1.00000
    375      -2.0370      1.00000
    376      -1.9908      1.00000
    377      -1.9231      1.00000
    378      -1.8993      1.00000
    379      -1.8814      1.00000
    380      -1.8728      1.00000
    381       0.1434      1.00000
    382       0.2269      1.00000
    383       0.2303      1.00000
    384       0.3031      1.00000
    385       0.4890      1.00000
    386       2.5151      0.00000
    387       3.4309      0.00000
    388       4.1198      0.00000
    389       4.1619      0.00000
    390       4.5407      0.00000
    391       4.5764      0.00000
    392       4.7271      0.00000
    393       4.9657      0.00000
    394       4.9727      0.00000
    395       5.0467      0.00000
    396       5.1839      0.00000
    397       5.2424      0.00000
    398       5.3918      0.00000
    399       5.4287      0.00000
    400       5.4735      0.00000
    401       5.5542      0.00000
    402       5.5997      0.00000
    403       5.6332      0.00000
    404       5.6958      0.00000
    405       5.7990      0.00000
    406       5.8350      0.00000
    407       5.8483      0.00000
    408       5.8664      0.00000
    409       5.9165      0.00000
    410       6.0251      0.00000
    411       6.0590      0.00000
    412       6.1654      0.00000
    413       6.2474      0.00000
    414       6.3019      0.00000
    415       6.3366      0.00000
    416       6.3631      0.00000
    417       6.3916      0.00000
    418       6.4294      0.00000
    419       6.5320      0.00000
    420       6.5835      0.00000
    421       6.6313      0.00000
    422       6.6803      0.00000
    423       6.6956      0.00000
    424       6.7605      0.00000
    425       6.8378      0.00000
    426       6.8626      0.00000
    427       6.9045      0.00000
    428       6.9192      0.00000
    429       6.9494      0.00000
    430       6.9722      0.00000
    431       6.9766      0.00000
    432       7.0315      0.00000
    433       7.0431      0.00000
    434       7.0937      0.00000
    435       7.1268      0.00000
    436       7.1402      0.00000
    437       7.1746      0.00000
    438       7.1978      0.00000
    439       7.2010      0.00000
    440       7.2341      0.00000
    441       7.2372      0.00000
    442       7.2973      0.00000
    443       7.3085      0.00000
    444       7.3306      0.00000
    445       7.3822      0.00000
    446       7.4167      0.00000
    447       7.4469      0.00000
    448       7.4702      0.00000
    449       7.4827      0.00000
    450       7.4875      0.00000
    451       7.5032      0.00000
    452       7.5627      0.00000
    453       7.5722      0.00000
    454       7.6313      0.00000
    455       7.6529      0.00000
    456       7.6770      0.00000
    457       7.6947      0.00000
    458       7.7261      0.00000
    459       7.7479      0.00000
    460       7.8042      0.00000
    461       7.8097      0.00000
    462       7.8209      0.00000
    463       7.8343      0.00000
    464       7.8733      0.00000
    465       7.9004      0.00000
    466       7.9211      0.00000
    467       7.9486      0.00000
    468       7.9867      0.00000
    469       8.0023      0.00000
    470       8.0121      0.00000
    471       8.0411      0.00000
    472       8.0940      0.00000
    473       8.1160      0.00000
    474       8.1324      0.00000
    475       8.1425      0.00000
    476       8.1741      0.00000
    477       8.2213      0.00000
    478       8.2453      0.00000
    479       8.2794      0.00000
    480       8.2969      0.00000
    481       8.3161      0.00000
    482       8.3493      0.00000
    483       8.3582      0.00000
    484       8.4301      0.00000
    485       8.4541      0.00000
    486       8.4883      0.00000
    487       8.5087      0.00000
    488       8.5121      0.00000
    489       8.5698      0.00000
    490       8.5872      0.00000
    491       8.6204      0.00000
    492       8.6623      0.00000
    493       8.6882      0.00000
    494       8.7134      0.00000
    495       8.7738      0.00000
    496       8.8043      0.00000
    497       8.8181      0.00000
    498       8.8478      0.00000
    499       8.8706      0.00000
    500       8.9413      0.00000
    501       8.9582      0.00000
    502       9.0065      0.00000
    503       9.0171      0.00000
    504       9.0343      0.00000
    505       9.0717      0.00000
    506       9.1520      0.00000
    507       9.1799      0.00000
    508       9.1917      0.00000
    509       9.2180      0.00000
    510       9.2475      0.00000
    511       9.2826      0.00000
    512       9.2862      0.00000
    513       9.3508      0.00000
    514       9.3590      0.00000
    515       9.4040      0.00000
    516       9.4562      0.00000
    517       9.4984      0.00000
    518       9.5258      0.00000
    519       9.5408      0.00000
    520       9.5901      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
-79.955  15.955 -16.243   0.007  -0.001  -0.001   0.007  -0.002
 15.955   3.732  -6.562  -0.002   0.007  -0.007  -0.003   0.008
-16.243  -6.562  15.492   0.003  -0.009   0.008  -0.003  -0.000
  0.007  -0.002   0.003 -72.900   0.027   0.030 -63.564   0.023
 -0.001   0.007  -0.009   0.027 -72.889  -0.009   0.023 -63.554
 -0.001  -0.007   0.008   0.030  -0.009 -72.892   0.025  -0.008
  0.007  -0.003  -0.003 -63.564   0.023   0.025 -55.477   0.019
 -0.002   0.008  -0.000   0.023 -63.554  -0.008   0.019 -55.468
 -0.001  -0.007   0.005   0.025  -0.008 -63.557   0.022  -0.008
  0.016   0.004  -0.030   8.783   0.017   0.013   5.187   0.014
 -0.035  -0.016   0.057   0.017   8.781   0.001   0.014   5.180
  0.025   0.014  -0.029   0.013   0.001   8.787   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.010   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.001  -0.003  -0.010
 -0.014  -0.003  -0.041  -0.002   0.006  -0.011  -0.002   0.002
  0.007   0.000   0.030  -0.009  -0.001   0.003  -0.007   0.001
 -0.031   0.003   0.008  -0.002  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.008
 -0.001  -0.000  -0.004   0.007   0.012   0.000   0.006   0.014
 -0.018  -0.010   0.085  -0.002  -0.019   0.030  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.018   0.011   0.007
  0.026   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.016   0.003
 -0.003  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.035   0.037  -0.015   0.004   0.033  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.013  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.024  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.017  -0.005   0.021  -0.015
 -0.004  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.020
  0.002   0.005   0.002  -0.000   0.011   0.024  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.026   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.011   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.925  15.916 -16.240   0.009   0.014  -0.023   0.008   0.013
 15.916   3.754  -6.500  -0.004  -0.001   0.006  -0.004  -0.001
-16.240  -6.500  15.863   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.787   0.011   0.020 -63.479   0.010
  0.014  -0.001   0.031   0.011 -72.786   0.008   0.010 -63.470
 -0.023   0.006  -0.038   0.020   0.008 -72.798   0.016  -0.004
  0.008  -0.004  -0.001 -63.479   0.010   0.016 -55.409   0.009
  0.013  -0.001   0.019   0.010 -63.470  -0.004   0.009 -55.396
 -0.021   0.006  -0.021   0.016  -0.004 -63.473   0.013  -0.011
  0.015   0.004  -0.012   8.885  -0.004   0.012   5.292  -0.006
  0.012  -0.001  -0.028  -0.004   8.808   0.109  -0.006   5.207
 -0.033  -0.005   0.051   0.012   0.109   8.743   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.008  -0.002
  0.011   0.003  -0.006  -0.010   0.015  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.011  -0.003  -0.002  -0.012
  0.000  -0.056   0.067  -0.002  -0.014   0.010  -0.002  -0.009
 -0.000   0.037  -0.044  -0.010   0.010  -0.013  -0.008   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.009   0.006  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.011
 -0.001  -0.001  -0.004   0.005   0.005  -0.000   0.005   0.003
 -0.087   0.029   0.128  -0.001   0.016  -0.008  -0.000   0.014
  0.057  -0.019  -0.084   0.012  -0.007   0.013   0.011  -0.004
  0.023   0.004  -0.001  -0.033   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.002   0.017   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.022
  0.166   0.073  -0.038   0.002  -0.044   0.033   0.003  -0.043
 -0.108  -0.047   0.025  -0.010   0.008  -0.038  -0.010   0.007
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.001  -0.025
  0.003   0.003   0.007  -0.002   0.033  -0.047  -0.002   0.023
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.008  -0.004  -0.009  -0.017  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.005   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.068   0.094   0.004  -0.072
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.104  -0.001  -0.118   0.137  -0.019   0.127  -0.147   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.272
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.036   0.011  -0.025  -0.055  -0.012   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.137  -0.002   0.011   2.373  -0.419  -0.012  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.043
 -0.001  -0.019   0.002  -0.025  -0.419   2.565   0.027   0.447  -0.620  -0.000  -0.011   0.017  -0.011  -0.017  -0.012   0.110
 -0.001   0.127   0.000  -0.055  -0.012   0.027   0.079   0.013  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.034
 -0.000  -0.147   0.002  -0.012  -0.414   0.447   0.013   0.462  -0.476  -0.000  -0.012   0.012   0.036  -0.008  -0.006   0.047
  0.001   0.020  -0.002   0.027   0.447  -0.620  -0.029  -0.476   0.682   0.001   0.012  -0.017   0.012   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.011  -0.058   0.036   0.012   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.006   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.272  -0.000  -0.032  -0.043   0.110   0.034   0.047  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.911
 -0.000  -0.171   0.000   0.047   0.038  -0.066  -0.051  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.061
  0.000  -0.007  -0.000   0.006   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.608  -0.001  -0.056   0.334  -0.332   0.061  -0.364   0.363  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.236
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.056   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.043   0.048   0.008   0.007
  0.000   0.334  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.122
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.125
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.364   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.363  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.136
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.043  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.236   0.002   0.007  -0.122   0.125  -0.007   0.133  -0.136   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.074
  0.001   0.161  -0.001   0.006   0.051  -0.103  -0.006  -0.055   0.112   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.006  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.3047: real time      0.3055
    STRESS:  cpu time      2.7877: real time      2.7943
    FORCOR:  cpu time      0.4452: real time      0.4462
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   986.33334   986.33334   986.33334
  Ewald   -1609.66197  -446.46490 -3376.24601 -1656.77036 -2190.24591 -2484.88577
  Hartree 21403.13010 22706.73666 20023.48228 -1518.25934 -1989.98590 -2286.84052
  E(xc)   -4580.55705 -4580.05843 -4579.52209    -0.08426     0.01239    -0.24269
  Local  -35163.71456-37648.00513-32028.00345  3172.08368  4181.57106  4764.15591
  n-local   437.42032   425.26309   418.27533    -0.26948    -0.23346     3.80398
  augment  3756.32221  3760.86255  3760.23081     0.48303    -0.12141     1.10421
  Kinetic 14770.95380 14795.53709 14795.50843     2.81874    -0.99989     2.90668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.22618     0.20426     0.05864     0.00200    -0.00312     0.00180
  in kB       0.15615     0.14101     0.04048     0.00138    -0.00216     0.00125
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.76
      direct lattice vectors                 reciprocal lattice vectors
    13.620930710  0.041655147  0.084894777     0.073289181  0.041897291 -0.000142515
    -6.773683408 11.848501768 -0.123419861    -0.000261742  0.084256027  0.000653390
     0.091398306 -0.111046121 14.356240655    -0.000435641  0.000476588  0.069662578

  length of vectors
    13.621258961 13.648626799 14.356961051     0.084419828  0.084258967  0.069665571


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.339E+01 -.351E+01 0.626E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.232E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.791E+01 0.188E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.107E+01 -.201E+01 -.136E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.384E+02   -.122E+01 0.250E+01 0.204E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.809E+00 -.687E+00 -.631E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.255E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.371E+00
   -.166E+03 -.515E+02 -.319E+01   0.172E+03 0.465E+02 0.643E+01   -.585E+01 0.492E+01 -.323E+01
   -.189E+03 -.433E+01 0.760E+02   0.193E+03 0.520E+01 -.817E+02   -.412E+01 -.867E+00 0.565E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.875E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.546E+00 0.640E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.339E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.967E+00 0.144E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.201E+01
   0.245E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.133E+03   -.827E+01 0.427E-01 0.368E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.279E+01 -.431E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.861E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.116E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.481E+02 -.922E+02   0.368E+01 -.642E+01 0.702E+01
   -.454E+02 -.328E+03 -.129E+03   0.373E+02 0.328E+03 0.133E+03   0.804E+01 -.419E+00 -.417E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.690E+01 -.554E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.433E+00 0.408E+00
   0.154E+03 0.237E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.641E+00 -.384E+01 0.630E+00
   0.815E+02 0.726E+02 -.597E+02   -.786E+02 -.773E+02 0.577E+02   -.309E+01 0.498E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.930E+00 0.401E+01
   0.105E+03 -.686E+02 0.107E+03   -.106E+03 0.691E+02 -.106E+03   0.575E-01 -.485E+00 -.162E+01
   0.923E+02 -.792E+02 0.548E+02   -.919E+02 0.784E+02 -.609E+02   -.400E+00 0.867E+00 0.638E+01
   -.811E+02 0.216E+02 -.669E+02   0.813E+02 -.201E+02 0.731E+02   -.266E+00 -.160E+01 -.645E+01
   -.112E+03 0.700E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.628E-01 0.482E+00 0.166E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.234E+01
   0.102E+03 0.965E+02 0.133E+03   -.106E+03 -.970E+02 -.130E+03   0.448E+01 0.504E+00 -.350E+01
   -.990E+02 -.508E+02 0.116E+03   0.961E+02 0.558E+02 -.114E+03   0.305E+01 -.520E+01 -.217E+01
   -.653E+01 0.147E+03 0.101E+03   0.603E+01 -.144E+03 -.104E+03   0.525E+00 -.286E+01 0.323E+01
   -.133E+03 -.376E+02 0.504E+02   0.133E+03 0.338E+02 -.495E+02   0.881E+00 0.392E+01 -.902E+00
   0.584E+02 -.711E+02 0.123E+03   -.614E+02 0.675E+02 -.120E+03   0.312E+01 0.377E+01 -.240E+01
   0.138E+02 -.141E+03 -.121E+03   -.133E+02 0.138E+03 0.125E+03   -.492E+00 0.313E+01 -.351E+01
   -.175E+03 0.296E+02 -.236E+03   0.188E+03 -.638E+02 0.243E+03   -.138E+02 0.343E+02 -.704E+01
   -.198E+03 0.235E+03 -.115E+03   0.216E+03 -.251E+03 0.112E+03   -.181E+02 0.158E+02 0.237E+01
   0.142E+03 -.175E+03 -.267E+03   -.121E+03 0.187E+03 0.289E+03   -.203E+02 -.117E+02 -.219E+02
   -.635E+02 -.140E+03 0.284E+03   0.876E+02 0.135E+03 -.301E+03   -.242E+02 0.591E+01 0.171E+02
   0.233E+03 0.292E+02 0.353E+03   -.237E+03 -.176E+02 -.379E+03   0.379E+01 -.116E+02 0.269E+02
   -.731E+01 -.113E+03 -.257E+03   0.332E+02 0.125E+03 0.276E+03   -.260E+02 -.126E+02 -.192E+02
   -.144E+03 -.123E+03 0.291E+03   0.171E+03 0.111E+03 -.304E+03   -.272E+02 0.124E+02 0.133E+02
   0.331E+02 -.521E+02 -.166E+03   -.419E+02 0.566E+02 0.170E+03   0.872E+01 -.448E+01 -.348E+01
   0.194E+03 -.732E+01 0.208E+03   -.208E+03 0.412E+02 -.215E+03   0.144E+02 -.340E+02 0.697E+01
   0.187E+03 -.226E+03 0.108E+03   -.205E+03 0.242E+03 -.105E+03   0.177E+02 -.158E+02 -.250E+01
   -.230E+03 -.101E+03 -.184E+03   0.236E+03 0.889E+02 0.206E+03   -.538E+01 0.126E+02 -.224E+02
   -.558E+02 -.103E+03 0.236E+03   0.747E+02 0.864E+02 -.259E+03   -.190E+02 0.171E+02 0.223E+02
   0.620E+02 0.732E+02 -.263E+03   -.807E+02 -.553E+02 0.285E+03   0.188E+02 -.180E+02 -.223E+02
   -.255E+02 0.139E+03 0.304E+03   -.815E+00 -.151E+03 -.322E+03   0.264E+02 0.127E+02 0.174E+02
   0.560E+02 0.132E+03 -.242E+03   -.805E+02 -.126E+03 0.259E+03   0.246E+02 -.588E+01 -.163E+02
   0.319E+02 0.722E+02 0.147E+03   -.251E+02 -.761E+02 -.153E+03   -.675E+01 0.393E+01 0.644E+01
   0.154E+03 0.126E+03 -.314E+03   -.181E+03 -.114E+03 0.326E+03   0.273E+02 -.124E+02 -.128E+02
   -.871E+02 0.151E+03 0.225E+03   0.661E+02 -.165E+03 -.245E+03   0.211E+02 0.144E+02 0.196E+02
   -.143E+03 -.215E+03 0.284E+02   0.129E+03 0.234E+03 -.169E+02   0.141E+02 -.196E+02 -.116E+02
   -.990E+02 -.625E+02 -.219E+03   0.977E+02 0.620E+02 0.232E+03   0.129E+01 0.424E+00 -.137E+02
   0.430E+03 -.733E+02 0.179E+03   -.459E+03 0.590E+02 -.184E+03   0.291E+02 0.143E+02 0.433E+01
   -.915E+02 0.329E+03 0.989E+01   0.114E+03 -.342E+03 0.463E+01   -.230E+02 0.130E+02 -.146E+02
   -.355E+03 -.318E+03 0.798E+02   0.365E+03 0.347E+03 -.718E+02   -.100E+02 -.291E+02 -.801E+01
   0.360E+03 0.252E+02 0.824E+02   -.387E+03 -.453E+02 -.725E+02   0.274E+02 0.202E+02 -.993E+01
   -.255E+03 0.216E+03 0.162E+03   0.293E+03 -.226E+03 -.166E+03   -.376E+02 0.987E+01 0.441E+01
   0.453E+03 0.473E+02 -.137E+03   -.475E+03 -.514E+02 0.145E+03   0.226E+02 0.414E+01 -.833E+01
   -.143E+02 0.366E+03 -.174E+03   0.319E+02 -.381E+03 0.201E+03   -.176E+02 0.152E+02 -.266E+02
   0.987E+02 -.329E+03 0.851E+01   -.123E+03 0.342E+03 -.220E+02   0.239E+02 -.128E+02 0.136E+02
   -.150E+03 -.631E+02 -.671E+02   0.164E+03 0.667E+02 0.620E+02   -.136E+02 -.361E+01 0.506E+01
   0.242E+03 -.296E+03 -.166E+03   -.278E+03 0.308E+03 0.167E+03   0.366E+02 -.115E+02 -.112E+01
   0.111E+02 -.354E+03 0.155E+03   -.289E+02 0.370E+03 -.180E+03   0.178E+02 -.156E+02 0.258E+02
   -.401E+03 0.749E+02 -.190E+03   0.429E+03 -.606E+02 0.193E+03   -.279E+02 -.143E+02 -.323E+01
   -.375E+03 0.258E+02 -.107E+02   0.402E+03 -.618E+01 -.956E+00   -.270E+02 -.197E+02 0.117E+02
   0.360E+03 0.289E+03 -.169E+01   -.367E+03 -.320E+03 0.188E+00   0.685E+01 0.311E+02 0.151E+01
   0.149E+03 0.214E+03 -.360E+02   -.135E+03 -.233E+03 0.233E+02   -.136E+02 0.189E+02 0.127E+02
   0.808E+02 0.120E+03 0.177E+03   -.790E+02 -.120E+03 -.190E+03   -.181E+01 -.292E-01 0.131E+02
   0.104E+03 -.320E+03 -.272E+03   -.840E+02 0.341E+03 0.285E+03   -.201E+02 -.217E+02 -.126E+02
   -.102E+03 -.280E+03 -.395E+03   0.108E+03 0.293E+03 0.416E+03   -.525E+01 -.130E+02 -.209E+02
   0.224E+03 0.155E+03 -.289E+03   -.250E+03 -.141E+03 0.310E+03   0.259E+02 -.137E+02 -.210E+02
   0.258E+02 0.159E+03 0.377E+03   -.500E+02 -.166E+03 -.404E+03   0.243E+02 0.718E+01 0.272E+02
   -.148E+02 -.233E+03 0.405E+03   0.192E+02 0.231E+03 -.434E+03   -.443E+01 0.181E+01 0.298E+02
   -.484E+01 0.244E+03 -.278E+03   0.104E+01 -.243E+03 0.308E+03   0.383E+01 -.176E+01 -.301E+02
   -.992E+02 0.310E+03 0.239E+03   0.790E+02 -.331E+03 -.251E+03   0.202E+02 0.217E+02 0.122E+02
   0.197E+03 -.397E+02 -.408E+03   -.203E+03 0.484E+02 0.428E+03   0.637E+01 -.877E+01 -.201E+02
   -.149E+03 0.134E+03 0.315E+03   0.157E+03 -.144E+03 -.335E+03   -.822E+01 0.972E+01 0.202E+02
   -.224E+03 -.168E+03 0.273E+03   0.251E+03 0.155E+03 -.294E+03   -.264E+02 0.132E+02 0.209E+02
   -.120E+02 -.183E+03 -.299E+03   0.367E+02 0.188E+03 0.324E+03   -.248E+02 -.564E+01 -.255E+02
   0.779E+02 0.291E+03 0.394E+03   -.829E+02 -.303E+03 -.416E+03   0.510E+01 0.119E+02 0.221E+02
   0.234E+03 -.319E+02 0.305E+03   -.231E+03 0.567E+02 -.321E+03   -.244E+01 -.249E+02 0.161E+02
   -.999E+02 -.932E+02 -.340E+03   0.932E+02 0.725E+02 0.364E+03   0.666E+01 0.207E+02 -.236E+02
   0.153E+03 -.208E+02 0.251E+03   -.146E+03 0.430E+02 -.269E+03   -.784E+01 -.222E+02 0.179E+02
   0.138E+03 0.125E+03 0.365E+03   -.129E+03 -.120E+03 -.387E+03   -.906E+01 -.512E+01 0.224E+02
   -.120E+03 -.106E+03 -.388E+03   0.111E+03 0.100E+03 0.409E+03   0.948E+01 0.616E+01 -.220E+02
   -.249E+03 0.503E+02 -.267E+03   0.247E+03 -.752E+02 0.283E+03   0.218E+01 0.250E+02 -.158E+02
   0.310E+03 -.326E+03 -.154E+03   -.332E+03 0.346E+03 0.146E+03   0.224E+02 -.208E+02 0.809E+01
   0.149E+03 -.369E+03 0.750E+02   -.155E+03 0.390E+03 -.781E+02   0.620E+01 -.208E+02 0.311E+01
   0.147E+03 0.241E+03 -.192E+02   -.147E+03 -.253E+03 -.279E+01   -.238E-01 0.119E+02 0.221E+02
   -.194E+03 -.615E+02 -.156E+03   0.196E+03 0.594E+02 0.152E+03   -.256E+01 0.205E+01 0.429E+01
   0.146E+03 0.206E+03 -.758E+02   -.155E+03 -.209E+03 0.510E+02   0.934E+01 0.230E+01 0.248E+02
   0.307E+03 0.311E+03 0.758E+02   -.324E+03 -.324E+03 -.852E+02   0.164E+02 0.130E+02 0.941E+01
   -.314E+03 0.513E+02 -.129E+03   0.336E+03 -.513E+02 0.106E+03   -.227E+02 0.927E-02 0.227E+02
   -.384E+03 -.480E+02 -.471E+02   0.406E+03 0.549E+02 0.234E+02   -.224E+02 -.696E+01 0.238E+02
   0.802E+02 -.254E+03 -.387E+02   -.869E+02 0.265E+03 0.115E+02   0.668E+01 -.110E+02 0.273E+02
   0.375E+03 0.541E+02 0.635E+02   -.396E+03 -.615E+02 -.397E+02   0.218E+02 0.739E+01 -.239E+02
   0.609E+02 0.120E+03 0.123E+03   -.595E+02 -.123E+03 -.950E+02   -.139E+01 0.323E+01 -.277E+02
   0.264E+03 0.232E+02 0.196E+03   -.274E+03 -.257E+02 -.191E+03   0.105E+02 0.244E+01 -.535E+01
   0.311E+03 -.325E+02 0.791E+02   -.333E+03 0.332E+02 -.557E+02   0.217E+02 -.661E+00 -.235E+02
   -.312E+03 0.332E+03 0.114E+03   0.335E+03 -.353E+03 -.105E+03   -.239E+02 0.207E+02 -.850E+01
   -.152E+03 0.436E+03 -.493E+02   0.157E+03 -.457E+03 0.525E+02   -.462E+01 0.213E+02 -.323E+01
   -.173E+03 -.199E+03 0.112E+03   0.185E+03 0.202E+03 -.875E+02   -.113E+02 -.286E+01 -.246E+02
   -.266E+03 -.332E+03 -.179E+03   0.281E+03 0.346E+03 0.189E+03   -.152E+02 -.143E+02 -.103E+02
   -.137E+03 -.267E+03 0.395E+02   0.139E+03 0.281E+03 -.176E+02   -.232E+01 -.142E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.151E+02 0.652E+01 0.679E+00   -.287E-11 0.512E-12 0.284E-12   0.151E+02 -.670E+01 -.382E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12168      3.60494     10.62255         0.032643     -0.062524      0.030742
     -1.23408      2.60810     12.70888         0.010854     -0.003187     -0.003161
      8.17498      9.17222      1.53232        -0.010430      0.006048      0.001326
      3.04053      7.83706      7.86448        -0.008130      0.000808     -0.003554
      3.87561      3.91911      6.45335         0.000197      0.000753      0.007205
     -1.18626     10.43827     11.16803         0.004231      0.002642      0.009116
      4.95228      9.10526      1.39324        -0.005147     -0.000312      0.000973
      8.11674      1.35088      3.10397        -0.004103     -0.000929     -0.008331
      1.97594      2.64591     12.84815         0.012209      0.002591     -0.002797
     -3.61973     11.63065     12.91047         0.001246      0.005628     -0.003561
      5.44785      8.95152     12.68598        -0.002271      0.000168     -0.004578
      1.50063      2.83526      1.56408         0.002805      0.002250      0.004590
     10.56976      0.13767      1.38575        -0.002678      0.000486      0.001409
     -1.46827      5.22332      7.88815         0.000405     -0.001451     -0.008210
      9.65843      3.95636      3.23523        -0.001759     -0.000442     -0.004933
      5.11498      1.16745      3.25450        -0.000751     -0.002673     -0.003834
      1.74209      5.17682     11.10476         0.002253     -0.003149      0.004512
      8.41649      1.13608      6.18114        -0.001907     -0.002773     -0.006929
     -1.48654     10.64612      8.08653        -0.001279      0.001334     -0.001777
      5.21744      6.65671      3.19003        -0.002833      0.002154     -0.001459
      1.82653     10.63125     11.00685        -0.001402      0.001888      0.003326
     -2.70068      7.83166     11.03595         0.002176      0.002428      0.001744
      8.41222      6.55227      6.38134        -0.000244     -0.000827      0.003629
     -1.35260      5.09205     11.09172         0.003860      0.005824      0.006465
      5.34655      1.31044      6.48232         0.002143      0.000628      0.005008
      5.34723      6.61391      6.42785         0.003786     -0.000269      0.002475
     -3.01618      7.89613      7.96043         0.002818     -0.004076     -0.007234
      3.65052      3.91382      3.29812        -0.001348      0.004749     -0.000890
      3.25572      7.87242     11.03292        -0.002985     -0.002165      0.015030
      9.96257      3.87553      6.30770        -0.000375      0.002672     -0.000887
      2.72876      0.00165      1.82258         0.000639      0.004600      0.007426
      1.56898      5.20027      7.84739        -0.006124     -0.000186      0.001207
      1.60693     10.46343      7.78728        -0.007691      0.003401     -0.002057
     -5.07616      9.00268     12.85324        -0.002665      0.003521     -0.009222
      8.32079      6.69766      3.19761        -0.005122     -0.004968     -0.005725
      4.21412     11.78078     12.45381         0.001531     -0.000227     -0.008148
     12.02616      2.78322      1.40868         0.003592     -0.002055      0.005789
     11.94580      1.27915      1.54477         0.002670     -0.001080      0.008936
     -1.30990      8.81070     11.01083         0.003999      0.000850      0.008989
      0.06712      5.35576     11.57891        -0.005418      0.001533      0.009365
     -1.95487      6.85045      7.55552        -0.001608     -0.002633     -0.019800
      2.16267      6.55827      7.34531        -0.002019      0.004769     -0.011806
      6.80435      1.53420      6.82503        -0.004688     -0.001487      0.004434
      5.19921     10.63905     12.22269         0.000172      0.001104     -0.009781
      6.60928      9.22913      1.54461        -0.004713      0.007614      0.002630
     -5.00471     10.51139     12.73131        -0.003020      0.004932     -0.008933
      8.26771      2.97612      3.26642        -0.000002     -0.000341      0.003603
      4.77990      5.21972      6.83575         0.007527      0.003356      0.010814
      4.45426      2.74111      2.80772        -0.008572      0.003172     -0.001541
      2.46849      9.06360     11.50161         0.000505      0.003674      0.008354
      0.14212     10.23448      7.48104        -0.002072      0.002925     -0.009840
      8.89428      4.92021      6.69216         0.001744     -0.001621      0.009799
      0.33922      2.55634     12.63484         0.006658     -0.004203     -0.001712
      1.74559      1.15103      2.02997         0.001456      0.003695      0.012053
      6.89450      6.38495      2.77314        -0.000036     -0.002048     -0.006044
     10.99998      3.54110      2.20757         0.005110      0.002312     -0.000109
     -2.25699     10.91847     12.24543         0.003372      0.003337      0.004854
     -1.84724      3.74921     11.70915         0.003616      0.003772     -0.004199
     11.19998      4.07892      7.18364        -0.001676     -0.009906      0.002852
      4.51511      7.67535      7.20008         0.001777      0.001773      0.004316
      4.73717      0.13521      7.20349        -0.003315      0.005899      0.003272
      4.71867      7.97148     11.39740         0.001761     -0.004217     -0.002525
      4.49886      7.93954      2.39067        -0.003696      0.002357      0.001450
      3.84883      0.02694      2.84740         0.002559     -0.005605      0.002873
     -4.27072      7.69140      7.11191        -0.000945      0.006467     -0.001927
      2.47987      3.79745     11.79997         0.017325     -0.007928     -0.005369
      2.21491      3.84592      2.82675        -0.000705      0.007634      0.009617
      3.08438     11.76704     11.43902        -0.000251      0.005110     -0.003679
      8.77790      8.03268      2.53963        -0.004617     -0.002523     -0.002012
      2.20390     11.62252      7.03248         0.001634      0.000558     -0.001362
      2.44373      4.08720      7.21368        -0.000823     -0.007103      0.004471
     -4.05599      8.25936     12.03447        -0.004701      0.003071     -0.003926
      9.20606      0.85266      2.05225        -0.006180      0.004320     -0.008090
     -0.19822      3.22800      1.66085         0.000653     -0.001338      0.003671
      0.29378     10.86542     11.63710        -0.000397      0.002145      0.007777
     -2.30113      6.17721     11.53074         0.001799     -0.005693      0.009685
      0.18616      5.05982      7.28439        -0.005514     -0.006310     -0.006867
      2.37382      9.16547      7.26970        -0.003280     -0.000335     -0.006573
      4.57337      2.59481      7.00688         0.007031     -0.006364      0.008480
      7.14805      8.55700     12.60604        -0.000337      0.002605     -0.008864
      4.33086     10.48963      1.84888        -0.007535     -0.001663      0.002925
      2.64153      1.28200     12.41171         0.011069      0.003451     -0.007883
      9.27661      5.61848      2.75674        -0.006386      0.000370     -0.013947
      6.75041      6.70938      6.93954        -0.000355      0.003932      0.004092
      6.63955      0.95316      2.59513         0.000215      0.007405     -0.009859
     -2.48237      9.28107      7.66102         0.002686     -0.001477     -0.005570
      2.62858      6.59633     11.53259        -0.001911      0.002058      0.015216
      4.30598      5.20945      2.91802        -0.002923     -0.003880     -0.005060
     11.77694      1.24889     12.27441         0.006176      0.000058     -0.010603
     -4.83276     10.53260      1.98217        -0.003648      0.001072      0.006250
      9.42863      2.48882      6.59753        -0.000841      0.000208     -0.008691
     11.81471      3.04887     14.26074         0.002339     -0.004048      0.000306
     -1.48425     11.08898      9.70964         0.003075      0.001283      0.004679
     -1.37898      4.89273      9.58284         0.001662      0.009543      0.008916
      3.18552      7.81995      9.44917        -0.015609     -0.003223     -0.000434
      5.08245      1.23725      5.00393         0.001091      0.000743      0.007099
      4.76778      8.62787     14.20805        -0.001941     -0.002670     -0.000781
     -3.48458     11.82553      0.30280        -0.003211      0.001771      0.000210
     10.36423      4.06734      4.85162         0.000428      0.011515      0.000870
      5.17623      6.84045      4.96049        -0.000002     -0.002627      0.006742
     -3.39420      7.69987      9.42096         0.009501     -0.007989     -0.003375
      1.64184      5.13815      9.33726        -0.007806      0.008764      0.000450
      3.58386      3.87508      4.88207         0.003965      0.006097     -0.004479
     10.44902     -0.03042     13.98055         0.005833      0.003182     -0.004914
     -4.83320      8.73394     -0.00802        -0.005173      0.004460     -0.003000
      8.36804      0.68625      4.56227        -0.006774     -0.010842     -0.007968
      1.90873     10.55283      9.25789        -0.008353     -0.001073     -0.005173
      2.13847      3.17328      0.01702         0.005144     -0.000201     -0.001113
      8.38729      6.93718      4.69855        -0.001643     -0.006831     -0.006926
 -----------------------------------------------------------------------------------
    total drift:                                0.075985     -0.179388      0.296639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04520062 eV

  energy  without entropy=    -1007.04520062  energy(sigma->0) =    -1007.04520062
 
 d Force =-0.2701244E-05[-0.629E-05, 0.891E-06]  d Energy = 0.6810238E-04-0.708E-04
 d Force =-0.1027040E+00[-0.103E+00,-0.103E+00]  d Ewald  =-0.7755115E-01-0.252E-01


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


    POTLOK:  cpu time      2.3251: real time      2.3335


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


 stress matrix after NEB project (eV)
      0.22618      0.00121      0.00180
      0.00200      0.20426     -0.00110
      0.00225     -0.00312      0.05864
  FORCES: max atom, RMS     0.076941    0.011770
  FORCE total and by dimension    0.122881    0.062524
  Stress total and by dimension    0.310390    0.226183


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


    WAVPRE:  cpu time      0.0209: real time      0.0212
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46410.27 KBytes
  max/ min on nodes  :       1788.90       1034.74

    ORTHCH:  cpu time      0.1635: real time      0.1639
    POTLOK:  cpu time      2.3248: real time      2.3303
    EDDIAG:  cpu time      0.4890: real time      0.4901
     LOOP+:  cpu time     66.8964: real time     67.0649


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.1460: real time      2.1517
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1534: real time      2.1593

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.3355261E-04  (-0.5638186E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685633 magnetization       0.0543250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.08394763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77619827
  PAW double counting   =     84593.38569126   -92027.30760165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.33559315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04522810 eV

  energy without entropy =    -1007.04522810  energy(sigma->0) =    -1007.04522810


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




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


    TRIAL :  cpu time      2.1235: real time      2.1297
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1245: real time      2.1310

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4746835E-06  (-0.4736017E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685633 magnetization       0.0543250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.08394763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77619827
  PAW double counting   =     84593.38569126   -92027.30760165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.33559362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04522857 eV

  energy without entropy =    -1007.04522857  energy(sigma->0) =    -1007.04522857


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




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


    TRIAL :  cpu time      1.7082: real time      1.7131
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.7145

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1634908E-06  (-0.1628911E-06)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685633 magnetization       0.0543250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.08394763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77619827
  PAW double counting   =     84593.38569126   -92027.30760165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.33559379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04522873 eV

  energy without entropy =    -1007.04522873  energy(sigma->0) =    -1007.04522873


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




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


    TRIAL :  cpu time      1.6717: real time      1.6763
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6728: real time      1.6777

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.9899668E-07  (-0.9885306E-07)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2685633 magnetization       0.0543250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.08394763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77619827
  PAW double counting   =     84593.38569126   -92027.30760165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.33559388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04522883 eV

  energy without entropy =    -1007.04522883  energy(sigma->0) =    -1007.04522883


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




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


    TRIAL :  cpu time      1.5934: real time      1.5983
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      1.7448: real time      1.7505

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.6852497E-07  (-0.6910854E-07)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2650174 magnetization       0.0547188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.08394763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77619827
  PAW double counting   =     84593.38569126   -92027.30760165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.33559395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04522890 eV

  energy without entropy =    -1007.04522890  energy(sigma->0) =    -1007.04522890


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4770
    SETDIJ:  cpu time      1.7739: real time      1.7787
    TRIAL :  cpu time      1.9374: real time      1.9433
    CORREC:  cpu time      3.2498: real time      3.2577
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5890: real time      7.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8427640E-04  (-0.1895264E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2661401 magnetization       0.0547480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64132.84902730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77291003
  PAW double counting   =     84592.79394296   -92026.55746138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.72553373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04514463 eV

  energy without entropy =    -1007.04514463  energy(sigma->0) =    -1007.04514463


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




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


    POTLOK:  cpu time      0.4745: real time      0.4756
    SETDIJ:  cpu time      1.8553: real time      1.8597
    TRIAL :  cpu time      1.8343: real time      1.8389
    CORREC:  cpu time      2.7809: real time      2.7875
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.0971: real time      7.1145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708814E-04  ( 0.1524932E-04)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2664645 magnetization       0.0547753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.05459400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074765
  PAW double counting   =     84593.04219734   -92026.91180060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.42173689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04516171 eV

  energy without entropy =    -1007.04516171  energy(sigma->0) =    -1007.04516171


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4780
    SETDIJ:  cpu time      1.8655: real time      1.8699
    TRIAL :  cpu time      1.8125: real time      1.8171
    CORREC:  cpu time      3.2355: real time      3.2433
    EDDIAG:  cpu time      0.5029: real time      0.5041
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.0497: real time      8.0693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5230191E-05  (-0.2207485E-05)
 number of electron     771.0000145 magnetization       1.0000000
 augmentation part      164.2660502 magnetization       0.0547266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.32380593
  Ewald energy   TEWEN  =     -5432.08062274
  -Hartree energ DENC   =    -64133.09314761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78173796
  PAW double counting   =     84593.12795290   -92027.01763647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.36409852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.04516694 eV

  energy without entropy =    -1007.04516694  energy(sigma->0) =    -1007.04516694


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


  average scaling for gradient   0.8092


 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 -86.0910       2 -53.7309       3 -53.6348       4 -55.0003       5 -54.9827
       6 -50.9559       7 -51.6312       8 -50.9502       9 -52.1438      10-104.4872
      11-105.3427      12-105.4674      13-104.3770      14-106.1807      15-105.2176
      16-105.1784      17-106.0626      18-105.2256      19-105.2330      20-105.6787
      21-105.1574      22-105.1998      23-106.1301      24 -85.3923      25 -85.3466
      26 -86.4632      27 -84.8942      28 -85.4743      29 -85.4940      30 -84.9125
      31 -85.0035      32 -86.4830      33 -85.3945      34 -84.9512      35 -85.3387
      36 -84.9340      37 -84.9579      38-124.8386      39-123.2571      40-125.5483
      41-125.3572      42-127.3625      43-125.3486      44-125.0542      45-124.8994
      46-124.8718      47-123.2529      48-127.3322      49-125.3956      50-125.3750
      51-125.4001      52-125.3608      53-125.1633      54-125.1470      55-125.4862
      56-125.1296      57-123.0352      58-126.2026      59-125.3050      60-127.2550
      61-125.2892      62-125.3765      63-123.6515      64-125.0394      65-125.2675
      66-124.8027      67-125.3871      68-124.9792      69-126.1729      70-125.3157
      71-127.2447      72-125.1279      73-122.9841      74-125.1481      75-123.1498
      76-125.2851      77-126.2351      78-126.7070      79-126.6383      80-125.1358
      81-123.2570      82-123.6055      83-125.2562      84-126.2333      85-123.1464
      86-125.0922      87-125.6033      88-125.5504      89-126.0429      90-126.0581
      91-125.1088      92-125.9987      93-123.1691      94-125.6880      95-126.9370
      96-125.4150      97-123.5578      98-124.9481      99-125.0057     100-126.2819
     101-125.0010     102-126.3610     103-126.8643     104-124.8517     105-125.9439
     106-123.1812     107-125.4553     108-123.8782     109-125.6290
 
 
 
 E-fermi :   1.3852     XC(G=0):  -6.6434     alpha+bet : -6.0596

 Fermi energy:         1.3851677364

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9517      1.00000
      2    -140.9345      1.00000
      3    -139.6793      1.00000
      4    -139.5829      1.00000
      5    -138.0786      1.00000
      6    -137.5641      1.00000
      7    -136.8895      1.00000
      8    -136.8842      1.00000
      9    -113.4812      1.00000
     10    -107.0056      1.00000
     11    -106.9543      1.00000
     12    -106.8880      1.00000
     13    -106.5021      1.00000
     14    -106.2928      1.00000
     15    -106.1679      1.00000
     16    -106.0582      1.00000
     17    -106.0481      1.00000
     18    -106.0417      1.00000
     19    -106.0249      1.00000
     20    -105.9995      1.00000
     21    -105.9782      1.00000
     22    -105.3088      1.00000
     23    -105.1987      1.00000
     24     -95.1898      1.00000
     25     -95.1779      1.00000
     26     -95.1773      1.00000
     27     -95.1595      1.00000
     28     -95.1465      1.00000
     29     -95.1307      1.00000
     30     -93.9076      1.00000
     31     -93.9025      1.00000
     32     -93.8791      1.00000
     33     -93.8115      1.00000
     34     -93.8083      1.00000
     35     -93.7788      1.00000
     36     -92.3389      1.00000
     37     -92.2877      1.00000
     38     -92.2586      1.00000
     39     -91.8337      1.00000
     40     -91.7570      1.00000
     41     -91.7498      1.00000
     42     -91.1154      1.00000
     43     -91.1095      1.00000
     44     -91.1013      1.00000
     45     -91.0970      1.00000
     46     -91.0953      1.00000
     47     -91.0894      1.00000
     48     -69.4631      1.00000
     49     -69.3960      1.00000
     50     -69.3013      1.00000
     51     -66.7546      1.00000
     52     -66.7314      1.00000
     53     -66.7170      1.00000
     54     -66.7042      1.00000
     55     -66.6789      1.00000
     56     -66.6666      1.00000
     57     -66.6572      1.00000
     58     -66.6107      1.00000
     59     -66.5828      1.00000
     60     -66.2761      1.00000
     61     -66.2344      1.00000
     62     -66.1807      1.00000
     63     -66.0417      1.00000
     64     -66.0313      1.00000
     65     -65.9902      1.00000
     66     -65.9190      1.00000
     67     -65.9068      1.00000
     68     -65.8622      1.00000
     69     -65.8178      1.00000
     70     -65.8066      1.00000
     71     -65.7958      1.00000
     72     -65.7930      1.00000
     73     -65.7879      1.00000
     74     -65.7859      1.00000
     75     -65.7759      1.00000
     76     -65.7723      1.00000
     77     -65.7668      1.00000
     78     -65.7476      1.00000
     79     -65.7456      1.00000
     80     -65.7441      1.00000
     81     -65.7376      1.00000
     82     -65.7285      1.00000
     83     -65.7273      1.00000
     84     -65.7098      1.00000
     85     -65.6686      1.00000
     86     -65.6466      1.00000
     87     -65.0765      1.00000
     88     -65.0426      1.00000
     89     -64.9928      1.00000
     90     -64.9708      1.00000
     91     -64.9322      1.00000
     92     -64.8787      1.00000
     93     -26.1209      1.00000
     94     -25.7720      1.00000
     95     -25.1294      1.00000
     96     -24.9939      1.00000
     97     -24.8148      1.00000
     98     -24.7872      1.00000
     99     -24.7734      1.00000
    100     -24.7431      1.00000
    101     -24.4560      1.00000
    102     -24.4422      1.00000
    103     -24.2942      1.00000
    104     -24.2617      1.00000
    105     -24.2470      1.00000
    106     -24.2279      1.00000
    107     -24.1439      1.00000
    108     -23.7993      1.00000
    109     -23.6861      1.00000
    110     -23.3501      1.00000
    111     -23.0947      1.00000
    112     -23.0611      1.00000
    113     -23.0194      1.00000
    114     -22.9896      1.00000
    115     -22.9700      1.00000
    116     -22.9301      1.00000
    117     -22.8670      1.00000
    118     -22.7951      1.00000
    119     -22.4314      1.00000
    120     -22.4158      1.00000
    121     -22.3045      1.00000
    122     -22.2621      1.00000
    123     -22.2331      1.00000
    124     -22.2147      1.00000
    125     -22.1728      1.00000
    126     -22.1707      1.00000
    127     -22.1481      1.00000
    128     -22.1297      1.00000
    129     -22.1206      1.00000
    130     -22.1042      1.00000
    131     -22.0492      1.00000
    132     -22.0045      1.00000
    133     -21.9936      1.00000
    134     -21.9463      1.00000
    135     -21.8981      1.00000
    136     -21.8959      1.00000
    137     -21.7912      1.00000
    138     -21.7786      1.00000
    139     -21.7702      1.00000
    140     -21.7603      1.00000
    141     -21.7192      1.00000
    142     -21.6911      1.00000
    143     -21.6855      1.00000
    144     -21.6770      1.00000
    145     -21.6370      1.00000
    146     -21.6135      1.00000
    147     -21.6029      1.00000
    148     -21.5903      1.00000
    149     -21.5171      1.00000
    150     -21.4618      1.00000
    151     -21.1657      1.00000
    152     -20.5124      1.00000
    153     -20.4993      1.00000
    154     -20.4181      1.00000
    155     -20.3464      1.00000
    156     -19.9127      1.00000
    157     -19.8144      1.00000
    158     -19.5645      1.00000
    159     -19.3683      1.00000
    160     -19.3607      1.00000
    161     -19.2892      1.00000
    162     -19.2766      1.00000
    163     -19.2164      1.00000
    164     -19.1615      1.00000
    165     -14.6558      1.00000
    166     -13.7805      1.00000
    167     -13.4483      1.00000
    168     -13.1503      1.00000
    169     -13.0300      1.00000
    170     -12.7628      1.00000
    171     -12.4785      1.00000
    172     -12.4491      1.00000
    173     -12.0341      1.00000
    174     -11.9442      1.00000
    175     -11.9111      1.00000
    176     -11.7172      1.00000
    177     -11.6765      1.00000
    178     -11.6106      1.00000
    179     -11.3755      1.00000
    180     -11.2825      1.00000
    181     -11.0970      1.00000
    182     -10.8299      1.00000
    183     -10.5186      1.00000
    184     -10.4531      1.00000
    185     -10.3821      1.00000
    186     -10.2703      1.00000
    187     -10.2476      1.00000
    188     -10.0166      1.00000
    189      -9.9569      1.00000
    190      -9.9243      1.00000
    191      -9.8397      1.00000
    192      -9.6923      1.00000
    193      -9.6845      1.00000
    194      -9.6280      1.00000
    195      -9.5800      1.00000
    196      -9.5313      1.00000
    197      -9.5010      1.00000
    198      -9.4767      1.00000
    199      -9.3912      1.00000
    200      -9.3378      1.00000
    201      -9.3019      1.00000
    202      -9.1990      1.00000
    203      -9.0710      1.00000
    204      -9.0521      1.00000
    205      -8.9468      1.00000
    206      -8.8900      1.00000
    207      -8.8603      1.00000
    208      -8.8536      1.00000
    209      -8.7878      1.00000
    210      -8.7097      1.00000
    211      -8.6938      1.00000
    212      -8.6406      1.00000
    213      -8.5398      1.00000
    214      -8.5325      1.00000
    215      -8.5175      1.00000
    216      -8.4806      1.00000
    217      -8.3906      1.00000
    218      -8.3588      1.00000
    219      -8.3234      1.00000
    220      -8.2906      1.00000
    221      -8.2340      1.00000
    222      -8.1959      1.00000
    223      -8.1073      1.00000
    224      -8.0131      1.00000
    225      -7.9583      1.00000
    226      -7.8864      1.00000
    227      -7.8647      1.00000
    228      -7.7413      1.00000
    229      -7.4674      1.00000
    230      -7.3880      1.00000
    231      -7.3465      1.00000
    232      -7.1369      1.00000
    233      -7.0868      1.00000
    234      -7.0597      1.00000
    235      -7.0321      1.00000
    236      -7.0105      1.00000
    237      -6.9651      1.00000
    238      -6.9108      1.00000
    239      -6.8534      1.00000
    240      -6.7875      1.00000
    241      -6.7594      1.00000
    242      -6.7239      1.00000
    243      -6.6510      1.00000
    244      -6.5938      1.00000
    245      -6.5649      1.00000
    246      -6.4995      1.00000
    247      -6.4444      1.00000
    248      -6.4265      1.00000
    249      -6.4069      1.00000
    250      -6.3800      1.00000
    251      -6.3287      1.00000
    252      -6.3152      1.00000
    253      -6.2722      1.00000
    254      -6.2513      1.00000
    255      -6.1990      1.00000
    256      -6.1317      1.00000
    257      -6.1080      1.00000
    258      -6.0827      1.00000
    259      -6.0638      1.00000
    260      -6.0410      1.00000
    261      -6.0076      1.00000
    262      -5.9779      1.00000
    263      -5.9677      1.00000
    264      -5.9265      1.00000
    265      -5.8987      1.00000
    266      -5.8455      1.00000
    267      -5.8313      1.00000
    268      -5.8163      1.00000
    269      -5.8063      1.00000
    270      -5.7759      1.00000
    271      -5.7725      1.00000
    272      -5.7235      1.00000
    273      -5.6900      1.00000
    274      -5.6884      1.00000
    275      -5.6587      1.00000
    276      -5.6377      1.00000
    277      -5.6306      1.00000
    278      -5.6074      1.00000
    279      -5.5842      1.00000
    280      -5.5766      1.00000
    281      -5.5727      1.00000
    282      -5.5507      1.00000
    283      -5.5082      1.00000
    284      -5.4285      1.00000
    285      -5.4182      1.00000
    286      -5.4040      1.00000
    287      -5.3737      1.00000
    288      -5.3464      1.00000
    289      -5.3345      1.00000
    290      -5.3125      1.00000
    291      -5.2797      1.00000
    292      -5.2566      1.00000
    293      -5.2341      1.00000
    294      -5.2215      1.00000
    295      -5.2117      1.00000
    296      -5.1781      1.00000
    297      -5.1577      1.00000
    298      -5.1249      1.00000
    299      -5.1241      1.00000
    300      -5.1027      1.00000
    301      -5.0899      1.00000
    302      -5.0221      1.00000
    303      -5.0113      1.00000
    304      -4.9948      1.00000
    305      -4.9593      1.00000
    306      -4.9444      1.00000
    307      -4.9160      1.00000
    308      -4.8756      1.00000
    309      -4.8604      1.00000
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    520       9.5872      0.00000
 Fermi energy:         1.3851677364

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9520      1.00000
      2    -140.9344      1.00000
      3    -139.6790      1.00000
      4    -139.5829      1.00000
      5    -138.0776      1.00000
      6    -137.5642      1.00000
      7    -136.8894      1.00000
      8    -136.8843      1.00000
      9    -113.3408      1.00000
     10    -107.0056      1.00000
     11    -106.9543      1.00000
     12    -106.8878      1.00000
     13    -106.5021      1.00000
     14    -106.2927      1.00000
     15    -106.1679      1.00000
     16    -106.0582      1.00000
     17    -106.0481      1.00000
     18    -106.0417      1.00000
     19    -106.0249      1.00000
     20    -105.9995      1.00000
     21    -105.9782      1.00000
     22    -105.3088      1.00000
     23    -105.1987      1.00000
     24     -95.1898      1.00000
     25     -95.1779      1.00000
     26     -95.1772      1.00000
     27     -95.1594      1.00000
     28     -95.1462      1.00000
     29     -95.1307      1.00000
     30     -93.9074      1.00000
     31     -93.9023      1.00000
     32     -93.8791      1.00000
     33     -93.8115      1.00000
     34     -93.8083      1.00000
     35     -93.7787      1.00000
     36     -92.3383      1.00000
     37     -92.2857      1.00000
     38     -92.2576      1.00000
     39     -91.8337      1.00000
     40     -91.7570      1.00000
     41     -91.7498      1.00000
     42     -91.1155      1.00000
     43     -91.1095      1.00000
     44     -91.1013      1.00000
     45     -91.0969      1.00000
     46     -91.0953      1.00000
     47     -91.0894      1.00000
     48     -69.2871      1.00000
     49     -69.2380      1.00000
     50     -69.1846      1.00000
     51     -66.7546      1.00000
     52     -66.7313      1.00000
     53     -66.7170      1.00000
     54     -66.7042      1.00000
     55     -66.6789      1.00000
     56     -66.6666      1.00000
     57     -66.6569      1.00000
     58     -66.6103      1.00000
     59     -66.5826      1.00000
     60     -66.2761      1.00000
     61     -66.2344      1.00000
     62     -66.1807      1.00000
     63     -66.0417      1.00000
     64     -66.0312      1.00000
     65     -65.9901      1.00000
     66     -65.9190      1.00000
     67     -65.9068      1.00000
     68     -65.8622      1.00000
     69     -65.8178      1.00000
     70     -65.8066      1.00000
     71     -65.7958      1.00000
     72     -65.7930      1.00000
     73     -65.7879      1.00000
     74     -65.7859      1.00000
     75     -65.7758      1.00000
     76     -65.7722      1.00000
     77     -65.7668      1.00000
     78     -65.7476      1.00000
     79     -65.7455      1.00000
     80     -65.7441      1.00000
     81     -65.7376      1.00000
     82     -65.7285      1.00000
     83     -65.7272      1.00000
     84     -65.7098      1.00000
     85     -65.6686      1.00000
     86     -65.6466      1.00000
     87     -65.0765      1.00000
     88     -65.0426      1.00000
     89     -64.9928      1.00000
     90     -64.9708      1.00000
     91     -64.9322      1.00000
     92     -64.8787      1.00000
     93     -26.1185      1.00000
     94     -25.7694      1.00000
     95     -25.1278      1.00000
     96     -24.9925      1.00000
     97     -24.8143      1.00000
     98     -24.7864      1.00000
     99     -24.7733      1.00000
    100     -24.7411      1.00000
    101     -24.4560      1.00000
    102     -24.4421      1.00000
    103     -24.2935      1.00000
    104     -24.2604      1.00000
    105     -24.2464      1.00000
    106     -24.2278      1.00000
    107     -24.1439      1.00000
    108     -23.7963      1.00000
    109     -23.6828      1.00000
    110     -23.3469      1.00000
    111     -23.0931      1.00000
    112     -23.0594      1.00000
    113     -23.0140      1.00000
    114     -22.9888      1.00000
    115     -22.9694      1.00000
    116     -22.9298      1.00000
    117     -22.8659      1.00000
    118     -22.7920      1.00000
    119     -22.4299      1.00000
    120     -22.4158      1.00000
    121     -22.3022      1.00000
    122     -22.2617      1.00000
    123     -22.2318      1.00000
    124     -22.2144      1.00000
    125     -22.1705      1.00000
    126     -22.1702      1.00000
    127     -22.1473      1.00000
    128     -22.1290      1.00000
    129     -22.1205      1.00000
    130     -22.1010      1.00000
    131     -22.0491      1.00000
    132     -22.0035      1.00000
    133     -21.9836      1.00000
    134     -21.9454      1.00000
    135     -21.8980      1.00000
    136     -21.8957      1.00000
    137     -21.7911      1.00000
    138     -21.7785      1.00000
    139     -21.7699      1.00000
    140     -21.7602      1.00000
    141     -21.7192      1.00000
    142     -21.6911      1.00000
    143     -21.6855      1.00000
    144     -21.6769      1.00000
    145     -21.6369      1.00000
    146     -21.6134      1.00000
    147     -21.6029      1.00000
    148     -21.5903      1.00000
    149     -21.5171      1.00000
    150     -21.4618      1.00000
    151     -21.1039      1.00000
    152     -20.5119      1.00000
    153     -20.4993      1.00000
    154     -20.4181      1.00000
    155     -20.3313      1.00000
    156     -19.9104      1.00000
    157     -19.8143      1.00000
    158     -19.5645      1.00000
    159     -19.3682      1.00000
    160     -19.3606      1.00000
    161     -19.2891      1.00000
    162     -19.2757      1.00000
    163     -19.2162      1.00000
    164     -19.1615      1.00000
    165     -14.6534      1.00000
    166     -13.7786      1.00000
    167     -13.4456      1.00000
    168     -13.1499      1.00000
    169     -13.0297      1.00000
    170     -12.7613      1.00000
    171     -12.4775      1.00000
    172     -12.4460      1.00000
    173     -12.0336      1.00000
    174     -11.9438      1.00000
    175     -11.9106      1.00000
    176     -11.7156      1.00000
    177     -11.6762      1.00000
    178     -11.6103      1.00000
    179     -11.3754      1.00000
    180     -11.2801      1.00000
    181     -11.0932      1.00000
    182     -10.8274      1.00000
    183     -10.5152      1.00000
    184     -10.4516      1.00000
    185     -10.3803      1.00000
    186     -10.2691      1.00000
    187     -10.2440      1.00000
    188     -10.0142      1.00000
    189      -9.9548      1.00000
    190      -9.9231      1.00000
    191      -9.8345      1.00000
    192      -9.6906      1.00000
    193      -9.6840      1.00000
    194      -9.6273      1.00000
    195      -9.5790      1.00000
    196      -9.5308      1.00000
    197      -9.4995      1.00000
    198      -9.4761      1.00000
    199      -9.3901      1.00000
    200      -9.3373      1.00000
    201      -9.3010      1.00000
    202      -9.1982      1.00000
    203      -9.0705      1.00000
    204      -9.0515      1.00000
    205      -8.9465      1.00000
    206      -8.8890      1.00000
    207      -8.8595      1.00000
    208      -8.8533      1.00000
    209      -8.7872      1.00000
    210      -8.7090      1.00000
    211      -8.6931      1.00000
    212      -8.6386      1.00000
    213      -8.5396      1.00000
    214      -8.5319      1.00000
    215      -8.5172      1.00000
    216      -8.4791      1.00000
    217      -8.3903      1.00000
    218      -8.3579      1.00000
    219      -8.3232      1.00000
    220      -8.2896      1.00000
    221      -8.2325      1.00000
    222      -8.1956      1.00000
    223      -8.1070      1.00000
    224      -8.0057      1.00000
    225      -7.9473      1.00000
    226      -7.8855      1.00000
    227      -7.8557      1.00000
    228      -7.7376      1.00000
    229      -7.4671      1.00000
    230      -7.3864      1.00000
    231      -7.3424      1.00000
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    235      -7.0306      1.00000
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    237      -6.9619      1.00000
    238      -6.9069      1.00000
    239      -6.8493      1.00000
    240      -6.7742      1.00000
    241      -6.7562      1.00000
    242      -6.7215      1.00000
    243      -6.6498      1.00000
    244      -6.5859      1.00000
    245      -6.5589      1.00000
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    248      -6.4258      1.00000
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    250      -6.3792      1.00000
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    252      -6.3139      1.00000
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    255      -6.1984      1.00000
    256      -6.1309      1.00000
    257      -6.1065      1.00000
    258      -6.0816      1.00000
    259      -6.0611      1.00000
    260      -6.0404      1.00000
    261      -6.0064      1.00000
    262      -5.9768      1.00000
    263      -5.9665      1.00000
    264      -5.9246      1.00000
    265      -5.8967      1.00000
    266      -5.8445      1.00000
    267      -5.8278      1.00000
    268      -5.8150      1.00000
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    270      -5.7750      1.00000
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    280      -5.5760      1.00000
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    300      -5.1016      1.00000
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    378      -1.8993      1.00000
    379      -1.8816      1.00000
    380      -1.8732      1.00000
    381       0.1200      1.00000
    382       0.2044      1.00000
    383       0.2075      1.00000
    384       0.2795      1.00000
    385       0.4688      1.00000
    386       2.5083      0.00000
    387       3.4299      0.00000
    388       4.1203      0.00000
    389       4.1618      0.00000
    390       4.5409      0.00000
    391       4.5764      0.00000
    392       4.7268      0.00000
    393       4.9656      0.00000
    394       4.9728      0.00000
    395       5.0468      0.00000
    396       5.1829      0.00000
    397       5.2419      0.00000
    398       5.3917      0.00000
    399       5.4287      0.00000
    400       5.4739      0.00000
    401       5.5549      0.00000
    402       5.5999      0.00000
    403       5.6333      0.00000
    404       5.6957      0.00000
    405       5.7992      0.00000
    406       5.8354      0.00000
    407       5.8485      0.00000
    408       5.8664      0.00000
    409       5.9165      0.00000
    410       6.0257      0.00000
    411       6.0584      0.00000
    412       6.1653      0.00000
    413       6.2476      0.00000
    414       6.3024      0.00000
    415       6.3371      0.00000
    416       6.3634      0.00000
    417       6.3918      0.00000
    418       6.4297      0.00000
    419       6.5320      0.00000
    420       6.5837      0.00000
    421       6.6310      0.00000
    422       6.6805      0.00000
    423       6.6957      0.00000
    424       6.7606      0.00000
    425       6.8380      0.00000
    426       6.8627      0.00000
    427       6.9046      0.00000
    428       6.9192      0.00000
    429       6.9494      0.00000
    430       6.9723      0.00000
    431       6.9768      0.00000
    432       7.0316      0.00000
    433       7.0431      0.00000
    434       7.0937      0.00000
    435       7.1269      0.00000
    436       7.1403      0.00000
    437       7.1748      0.00000
    438       7.1978      0.00000
    439       7.2011      0.00000
    440       7.2340      0.00000
    441       7.2373      0.00000
    442       7.2973      0.00000
    443       7.3086      0.00000
    444       7.3307      0.00000
    445       7.3823      0.00000
    446       7.4168      0.00000
    447       7.4469      0.00000
    448       7.4705      0.00000
    449       7.4829      0.00000
    450       7.4875      0.00000
    451       7.5034      0.00000
    452       7.5628      0.00000
    453       7.5722      0.00000
    454       7.6314      0.00000
    455       7.6529      0.00000
    456       7.6769      0.00000
    457       7.6948      0.00000
    458       7.7263      0.00000
    459       7.7478      0.00000
    460       7.8043      0.00000
    461       7.8097      0.00000
    462       7.8209      0.00000
    463       7.8343      0.00000
    464       7.8733      0.00000
    465       7.9005      0.00000
    466       7.9211      0.00000
    467       7.9488      0.00000
    468       7.9868      0.00000
    469       8.0025      0.00000
    470       8.0122      0.00000
    471       8.0412      0.00000
    472       8.0940      0.00000
    473       8.1161      0.00000
    474       8.1324      0.00000
    475       8.1427      0.00000
    476       8.1743      0.00000
    477       8.2214      0.00000
    478       8.2454      0.00000
    479       8.2796      0.00000
    480       8.2969      0.00000
    481       8.3161      0.00000
    482       8.3493      0.00000
    483       8.3582      0.00000
    484       8.4302      0.00000
    485       8.4540      0.00000
    486       8.4883      0.00000
    487       8.5088      0.00000
    488       8.5121      0.00000
    489       8.5699      0.00000
    490       8.5873      0.00000
    491       8.6205      0.00000
    492       8.6623      0.00000
    493       8.6883      0.00000
    494       8.7132      0.00000
    495       8.7739      0.00000
    496       8.8044      0.00000
    497       8.8181      0.00000
    498       8.8476      0.00000
    499       8.8705      0.00000
    500       8.9412      0.00000
    501       8.9581      0.00000
    502       9.0064      0.00000
    503       9.0171      0.00000
    504       9.0344      0.00000
    505       9.0717      0.00000
    506       9.1521      0.00000
    507       9.1796      0.00000
    508       9.1917      0.00000
    509       9.2181      0.00000
    510       9.2474      0.00000
    511       9.2826      0.00000
    512       9.2861      0.00000
    513       9.3508      0.00000
    514       9.3589      0.00000
    515       9.4035      0.00000
    516       9.4559      0.00000
    517       9.4983      0.00000
    518       9.5258      0.00000
    519       9.5407      0.00000
    520       9.5901      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
-79.955  15.961 -16.247   0.007  -0.002  -0.001   0.007  -0.002
 15.961   3.732  -6.562  -0.002   0.007  -0.007  -0.003   0.008
-16.247  -6.562  15.493   0.003  -0.009   0.008  -0.003  -0.001
  0.007  -0.002   0.003 -72.919   0.027   0.030 -63.581   0.023
 -0.002   0.007  -0.009   0.027 -72.909  -0.008   0.023 -63.571
 -0.001  -0.007   0.008   0.030  -0.008 -72.912   0.025  -0.008
  0.007  -0.003  -0.003 -63.581   0.023   0.025 -55.492   0.019
 -0.002   0.008  -0.001   0.023 -63.571  -0.008   0.019 -55.483
 -0.001  -0.007   0.005   0.025  -0.008 -63.574   0.022  -0.007
  0.016   0.004  -0.030   8.771   0.017   0.013   5.177   0.014
 -0.035  -0.016   0.057   0.017   8.769   0.002   0.014   5.169
  0.025   0.014  -0.029   0.013   0.002   8.774   0.012   0.010
  0.032  -0.005   0.000   0.004  -0.002   0.011   0.004  -0.002
  0.029  -0.007   0.012  -0.009   0.012  -0.002  -0.007   0.011
  0.005   0.001  -0.001  -0.004  -0.012  -0.000  -0.003  -0.010
 -0.013  -0.003  -0.041  -0.002   0.005  -0.012  -0.002   0.002
  0.006   0.001   0.030  -0.010  -0.001   0.002  -0.008   0.001
 -0.031   0.003   0.008  -0.001  -0.002  -0.008  -0.004  -0.001
 -0.027   0.005  -0.006   0.010  -0.007  -0.002   0.012  -0.009
 -0.001  -0.000  -0.004   0.007   0.012  -0.000   0.007   0.014
 -0.019  -0.010   0.086  -0.002  -0.019   0.031  -0.001  -0.016
  0.012   0.007  -0.055   0.011   0.010  -0.017   0.011   0.007
  0.026   0.002   0.003   0.005   0.004   0.008   0.004   0.005
  0.025  -0.002   0.003  -0.017   0.004   0.004  -0.017   0.003
 -0.003  -0.002   0.002  -0.010  -0.018  -0.003  -0.010  -0.018
  0.036   0.037  -0.015   0.004   0.032  -0.049   0.005   0.032
 -0.020  -0.023   0.007  -0.014  -0.016   0.033  -0.013  -0.016
  0.002   0.000  -0.004   0.004  -0.000   0.002   0.002  -0.000
 -0.003  -0.001   0.006  -0.007   0.003   0.000  -0.004   0.003
  0.002   0.001  -0.005   0.002   0.001   0.000   0.002   0.000
 -0.004  -0.000   0.013  -0.000   0.005   0.001  -0.000   0.004
 -0.004  -0.000   0.013   0.000  -0.007  -0.003  -0.000  -0.003
  0.008   0.000  -0.024  -0.001  -0.002   0.000  -0.001  -0.003
 -0.006  -0.001   0.017  -0.002   0.003   0.000  -0.002   0.002
 -0.003  -0.002  -0.000  -0.015   0.002  -0.015  -0.015   0.002
  0.005   0.004  -0.001   0.021  -0.018  -0.005   0.021  -0.015
 -0.005  -0.004   0.002  -0.007  -0.009  -0.000  -0.007  -0.008
  0.005   0.006  -0.000   0.006  -0.024   0.008   0.005  -0.021
  0.002   0.005   0.002  -0.000   0.011   0.025  -0.000   0.014
 -0.007  -0.010  -0.002   0.011   0.023  -0.027   0.009   0.017
  0.008   0.009  -0.001   0.013  -0.019   0.012   0.011  -0.016
 pseudopotential strength for first ion, spin component:           2
-79.924  15.922 -16.244   0.009   0.013  -0.023   0.008   0.013
 15.922   3.753  -6.500  -0.004  -0.001   0.006  -0.004  -0.001
-16.244  -6.500  15.863   0.001   0.031  -0.038  -0.001   0.019
  0.009  -0.004   0.001 -72.806   0.011   0.020 -63.495   0.010
  0.013  -0.001   0.031   0.011 -72.805   0.008   0.010 -63.486
 -0.023   0.006  -0.038   0.020   0.008 -72.817   0.016  -0.004
  0.008  -0.004  -0.001 -63.495   0.010   0.016 -55.423   0.009
  0.013  -0.001   0.019   0.010 -63.486  -0.004   0.009 -55.410
 -0.022   0.006  -0.021   0.016  -0.004 -63.490   0.013  -0.011
  0.016   0.004  -0.012   8.873  -0.004   0.012   5.282  -0.006
  0.012  -0.001  -0.028  -0.004   8.796   0.110  -0.006   5.197
 -0.033  -0.005   0.051   0.012   0.110   8.731   0.012   0.121
  0.020  -0.005   0.002   0.005  -0.002   0.011   0.007  -0.002
  0.011   0.003  -0.006  -0.010   0.016  -0.002  -0.011   0.014
  0.005   0.002  -0.002  -0.003  -0.012  -0.003  -0.003  -0.013
  0.000  -0.057   0.067  -0.002  -0.014   0.010  -0.002  -0.010
 -0.001   0.037  -0.044  -0.011   0.010  -0.013  -0.009   0.009
 -0.024   0.004   0.016   0.005  -0.001  -0.010   0.007  -0.000
 -0.003  -0.001  -0.006   0.006  -0.012  -0.001   0.004  -0.012
 -0.001  -0.001  -0.004   0.006   0.005  -0.001   0.005   0.003
 -0.087   0.029   0.128  -0.001   0.017  -0.008  -0.000   0.015
  0.057  -0.019  -0.084   0.013  -0.007   0.013   0.012  -0.005
  0.023   0.004  -0.001  -0.034   0.002   0.007  -0.034   0.003
 -0.005  -0.005   0.002   0.016   0.006   0.002   0.016   0.005
 -0.004  -0.003   0.003  -0.006   0.022   0.015  -0.007   0.022
  0.167   0.073  -0.038   0.002  -0.045   0.033   0.003  -0.043
 -0.108  -0.047   0.025  -0.010   0.008  -0.038  -0.011   0.007
  0.001   0.000  -0.004   0.015   0.001   0.000   0.011   0.001
 -0.002  -0.001   0.005  -0.019  -0.002   0.005  -0.014  -0.001
  0.002   0.001  -0.004   0.005   0.005  -0.002   0.004   0.004
 -0.002  -0.002  -0.001  -0.002  -0.009   0.028  -0.002  -0.006
 -0.001  -0.002  -0.005  -0.002  -0.035   0.012  -0.001  -0.025
  0.003   0.003   0.007  -0.002   0.033  -0.047  -0.002   0.024
 -0.004  -0.002   0.002  -0.000  -0.012   0.030  -0.001  -0.008
 -0.002  -0.002  -0.002  -0.008  -0.004  -0.009  -0.016  -0.004
  0.004   0.003   0.002   0.010   0.000  -0.013   0.021   0.001
 -0.005  -0.003  -0.001  -0.005  -0.012   0.008  -0.007  -0.012
  0.004  -0.001   0.004   0.005   0.028  -0.049   0.005   0.026
  0.003  -0.003   0.003   0.008   0.044  -0.046   0.007   0.057
 -0.006   0.005  -0.007   0.003  -0.068   0.094   0.004  -0.073
  0.008   0.001   0.005   0.010   0.034  -0.051   0.008   0.033
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001
  0.005   1.104  -0.001  -0.118   0.138  -0.019   0.127  -0.148   0.020  -0.003   0.005  -0.002   0.012  -0.015  -0.016   0.273
  0.005  -0.001   0.000   0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.118   0.000   2.037   0.011  -0.025  -0.055  -0.011   0.027   0.003   0.000  -0.000   0.053   0.018   0.046  -0.032
  0.000   0.138  -0.002   0.011   2.373  -0.419  -0.011  -0.414   0.447   0.000   0.012  -0.011  -0.033   0.007   0.006  -0.042
 -0.001  -0.019   0.002  -0.025  -0.419   2.565   0.027   0.447  -0.619  -0.000  -0.011   0.017  -0.012  -0.017  -0.012   0.110
 -0.001   0.127   0.000  -0.055  -0.011   0.027   0.079   0.012  -0.029  -0.002  -0.000   0.000  -0.058  -0.019  -0.050   0.035
 -0.000  -0.148   0.002  -0.011  -0.414   0.447   0.012   0.462  -0.476  -0.000  -0.012   0.012   0.036  -0.008  -0.007   0.046
  0.001   0.020  -0.002   0.027   0.447  -0.619  -0.029  -0.476   0.682   0.001   0.012  -0.017   0.013   0.018   0.014  -0.119
  0.000  -0.003  -0.000   0.003   0.000  -0.000  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.005  -0.000   0.000   0.012  -0.011  -0.000  -0.012   0.012  -0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.002   0.000  -0.000  -0.011   0.017   0.000   0.012  -0.017  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.012  -0.000   0.053  -0.033  -0.012  -0.058   0.036   0.013   0.002  -0.001   0.000   2.000  -0.003  -0.006   0.002
  0.000  -0.015  -0.000   0.018   0.007  -0.017  -0.019  -0.008   0.018  -0.000   0.001  -0.001  -0.003   2.003   0.001   0.008
 -0.000  -0.016   0.000   0.046   0.006  -0.012  -0.050  -0.007   0.014   0.001  -0.001  -0.001  -0.006   0.001   2.002   0.005
  0.001   0.273  -0.000  -0.032  -0.042   0.110   0.035   0.046  -0.119  -0.001  -0.001   0.003   0.002   0.008   0.005   1.910
 -0.000  -0.171   0.000   0.048   0.038  -0.066  -0.052  -0.042   0.072   0.001   0.002  -0.002  -0.002  -0.008  -0.007   0.062
  0.000  -0.007  -0.000   0.006   0.006  -0.009  -0.008  -0.007   0.010   0.000   0.000  -0.000  -0.011   0.003   0.003  -0.002
  0.000  -0.001   0.000  -0.004  -0.006   0.005   0.005   0.007  -0.006  -0.000  -0.000   0.000   0.003  -0.013  -0.001  -0.001
 -0.000   0.000  -0.000  -0.001  -0.004  -0.005   0.001   0.005   0.006  -0.000  -0.000  -0.000   0.003  -0.001  -0.013   0.000
  0.001  -0.021  -0.000   0.005   0.041  -0.050  -0.005  -0.044   0.055   0.000   0.001  -0.001  -0.002  -0.001   0.000  -0.007
 -0.001   0.014   0.000  -0.002  -0.023   0.039   0.002   0.025  -0.043  -0.000  -0.001   0.001   0.001   0.001   0.003  -0.003
  0.000  -0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   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  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.003  -0.000   0.001   0.006  -0.007  -0.001  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.000  -0.003   0.006   0.000   0.004  -0.006  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.002   0.000  -0.006  -0.003   0.006   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.006  -0.002  -0.001   0.001
  0.001  -0.001  -0.000   0.008   0.005  -0.004  -0.004  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.004   0.000   0.001
 -0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.004   0.004   0.001  -0.000
  0.001  -0.002  -0.000   0.001   0.008  -0.017  -0.001  -0.008   0.014   0.000   0.000  -0.000  -0.001  -0.001   0.003   0.005
  0.001  -0.001  -0.000   0.001   0.018  -0.009  -0.001  -0.013   0.009   0.000   0.000  -0.000  -0.002   0.000  -0.004   0.003
 -0.001   0.004   0.000  -0.001  -0.022   0.030   0.001   0.018  -0.024  -0.000  -0.000   0.001   0.001  -0.000   0.001  -0.004
  0.001  -0.001  -0.000  -0.001   0.009  -0.018   0.001  -0.008   0.015  -0.000   0.000  -0.000  -0.002  -0.001  -0.003   0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.003  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.606  -0.001  -0.057   0.333  -0.332   0.061  -0.363   0.362  -0.002   0.010  -0.010  -0.009   0.032   0.004  -0.237
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
  0.000  -0.057   0.000   0.015  -0.025   0.023  -0.013   0.026  -0.025   0.001  -0.001   0.001  -0.043   0.048   0.008   0.007
  0.000   0.333  -0.001  -0.025   0.166  -0.153   0.026  -0.181   0.173  -0.001   0.005  -0.004  -0.005   0.005   0.054  -0.122
 -0.001  -0.332   0.001   0.023  -0.153   0.164  -0.025   0.173  -0.184   0.001  -0.004   0.005  -0.003  -0.013   0.027   0.125
 -0.000   0.061  -0.000  -0.013   0.026  -0.025   0.010  -0.027   0.027  -0.000   0.001  -0.001   0.047  -0.052  -0.008  -0.007
 -0.000  -0.363   0.001   0.026  -0.181   0.173  -0.027   0.198  -0.196   0.001  -0.006   0.006   0.006  -0.006  -0.059   0.133
  0.001   0.362  -0.001  -0.025   0.173  -0.184   0.027  -0.196   0.207  -0.001   0.006  -0.006   0.004   0.014  -0.029  -0.137
 -0.000  -0.002   0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.002   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.001   0.005  -0.004   0.001  -0.006   0.006  -0.000   0.000  -0.000  -0.000   0.000   0.002  -0.005
 -0.000  -0.010   0.000   0.001  -0.004   0.005  -0.001   0.006  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.005
 -0.000  -0.009   0.000  -0.043  -0.005  -0.003   0.047   0.006   0.004  -0.002  -0.000  -0.000  -0.004   0.001   0.001   0.001
  0.000   0.032  -0.000   0.048   0.005  -0.013  -0.052  -0.006   0.014   0.002   0.000  -0.000   0.001  -0.005   0.000  -0.009
 -0.000   0.004  -0.000   0.008   0.054   0.027  -0.008  -0.059  -0.029   0.000   0.002   0.001   0.001   0.000  -0.006  -0.002
 -0.001  -0.237   0.002   0.007  -0.122   0.125  -0.007   0.133  -0.137   0.000  -0.005   0.005   0.001  -0.009  -0.002   0.074
  0.001   0.161  -0.001   0.006   0.051  -0.104  -0.006  -0.055   0.113   0.000   0.002  -0.004  -0.001   0.005   0.002  -0.052
  0.000   0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.007  -0.004  -0.000   0.000
  0.000  -0.004   0.000  -0.000  -0.002   0.002   0.000   0.002  -0.002  -0.000  -0.000   0.000  -0.004   0.005   0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.007  -0.002
 -0.001   0.016  -0.000  -0.001   0.008  -0.008   0.001  -0.008   0.008  -0.000   0.000  -0.000   0.000   0.001  -0.002  -0.002
  0.000  -0.012   0.000   0.001  -0.005   0.006  -0.001   0.006  -0.006   0.000  -0.000   0.000   0.000  -0.001  -0.003   0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.001   0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.001   0.000   0.004  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.005  -0.001  -0.000   0.001
  0.000   0.002  -0.000  -0.004   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.005   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  -0.001  -0.005   0.000   0.000
  0.001   0.003  -0.000  -0.001   0.002   0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.005  -0.005
  0.001   0.003  -0.000   0.000  -0.003  -0.003   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.005  -0.007
 -0.001  -0.006   0.000  -0.000  -0.001  -0.000  -0.000   0.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.008
  0.001   0.004  -0.000  -0.000   0.002   0.001   0.000  -0.002   0.003  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   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  -0.001   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2659: real time      0.2665
    STRESS:  cpu time      2.9668: real time      2.9739
    FORCOR:  cpu time      0.4501: real time      0.4512
    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   986.32381   986.32381   986.32381
  Ewald   -1609.62136  -446.49558 -3376.30617 -1656.76585 -2190.22032 -2484.88659
  Hartree 21403.02755 22706.63006 20023.35919 -1518.19894 -1989.90236 -2286.74087
  E(xc)   -4580.54638 -4580.04729 -4579.51106    -0.08420     0.01232    -0.24235
  Local  -35163.65713-37647.92521-32027.85141  3172.01124  4181.46041  4764.01923
  n-local   437.25147   425.10393   418.10897    -0.26586    -0.22834     3.82232
  augment  3756.27920  3760.83570  3760.19546     0.48541    -0.11974     1.11725
  Kinetic 14770.98332 14795.58350 14795.54703     2.82048    -0.99996     2.91822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04047     0.00891    -0.13418     0.00227     0.00200     0.00722
  in kB       0.02794     0.00615    -0.09263     0.00157     0.00138     0.00499
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2320.78
      direct lattice vectors                 reciprocal lattice vectors
    13.620977290  0.041655531  0.084894836     0.073288930  0.041897146 -0.000142510
    -6.773706318 11.848542038 -0.123420887    -0.000261742  0.084255740  0.000653395
     0.091398453 -0.111047540 14.356281342    -0.000435639  0.000476590  0.069662381

  length of vectors
    13.621305541 13.648673137 14.357001749     0.084419538  0.084258680  0.069665373


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E+04 0.234E+03 0.104E+03   0.120E+04 -.231E+03 -.110E+03   -.337E+01 -.356E+01 0.628E+01
   0.358E+03 -.803E+02 0.186E+03   -.352E+03 0.800E+02 -.184E+03   -.622E+01 0.233E+00 -.191E+01
   -.308E+03 0.101E+03 -.252E+03   0.300E+03 -.101E+03 0.250E+03   0.792E+01 0.186E+00 0.250E+01
   -.152E+03 -.275E+03 0.254E+03   0.151E+03 0.277E+03 -.253E+03   0.107E+01 -.201E+01 -.137E+01
   0.161E+03 0.185E+03 -.405E+02   -.159E+03 -.188E+03 0.384E+02   -.123E+01 0.250E+01 0.203E+01
   -.691E+02 -.198E+03 -.254E+03   0.683E+02 0.198E+03 0.254E+03   0.808E+00 -.683E+00 -.633E-01
   0.359E+03 0.122E+03 -.223E+03   -.366E+03 -.121E+03 0.223E+03   0.691E+01 -.164E+01 0.255E+00
   0.332E+02 0.270E+03 0.240E+03   -.321E+02 -.271E+03 -.240E+03   -.113E+01 0.839E+00 0.371E+00
   -.166E+03 -.515E+02 -.318E+01   0.172E+03 0.465E+02 0.643E+01   -.584E+01 0.492E+01 -.324E+01
   -.189E+03 -.434E+01 0.760E+02   0.193E+03 0.520E+01 -.817E+02   -.412E+01 -.864E+00 0.564E+01
   -.921E+02 0.236E+03 0.250E+03   0.893E+02 -.236E+03 -.242E+03   0.273E+01 0.870E-01 -.790E+01
   0.912E+02 -.266E+03 -.319E+03   -.897E+02 0.266E+03 0.313E+03   -.147E+01 -.545E+00 0.639E+01
   0.213E+03 0.961E+02 -.177E+03   -.216E+03 -.983E+02 0.182E+03   0.338E+01 0.220E+01 -.544E+01
   0.516E+02 0.228E+03 0.225E+03   -.548E+02 -.227E+03 -.225E+03   0.317E+01 -.968E+00 0.144E+00
   -.235E+03 -.199E+03 0.180E+03   0.228E+03 0.193E+03 -.178E+03   0.688E+01 0.541E+01 -.201E+01
   0.245E+02 0.341E+03 0.130E+03   -.163E+02 -.341E+03 -.133E+03   -.827E+01 0.425E-01 0.367E+01
   0.474E+02 -.140E+03 -.168E+03   -.458E+02 0.137E+03 0.172E+03   -.156E+01 0.279E+01 -.430E+01
   -.306E+03 0.119E+03 -.199E+03   0.305E+03 -.122E+03 0.188E+03   0.862E+00 0.212E+01 0.103E+02
   0.264E+03 -.544E+02 0.275E+03   -.264E+03 0.564E+02 -.265E+03   -.117E+00 -.204E+01 -.104E+02
   0.192E+03 -.417E+02 0.852E+02   -.196E+03 0.481E+02 -.922E+02   0.368E+01 -.642E+01 0.701E+01
   -.454E+02 -.328E+03 -.129E+03   0.373E+02 0.328E+03 0.133E+03   0.803E+01 -.417E+00 -.417E+01
   0.232E+03 0.207E+03 -.189E+03   -.225E+03 -.201E+03 0.187E+03   -.690E+01 -.554E+01 0.216E+01
   -.337E+02 -.241E+03 -.164E+03   0.370E+02 0.241E+03 0.163E+03   -.336E+01 0.434E+00 0.408E+00
   0.154E+03 0.237E+02 -.544E+02   -.154E+03 -.200E+02 0.538E+02   -.641E+00 -.384E+01 0.630E+00
   0.815E+02 0.726E+02 -.597E+02   -.786E+02 -.773E+02 0.576E+02   -.309E+01 0.498E+01 0.213E+01
   -.715E+02 -.140E+03 -.445E+02   0.757E+02 0.141E+03 0.407E+02   -.440E+01 -.929E+00 0.401E+01
   0.105E+03 -.686E+02 0.107E+03   -.106E+03 0.691E+02 -.106E+03   0.573E-01 -.485E+00 -.162E+01
   0.923E+02 -.792E+02 0.548E+02   -.919E+02 0.784E+02 -.609E+02   -.400E+00 0.867E+00 0.638E+01
   -.811E+02 0.216E+02 -.669E+02   0.813E+02 -.201E+02 0.731E+02   -.266E+00 -.160E+01 -.645E+01
   -.112E+03 0.700E+02 -.838E+02   0.112E+03 -.704E+02 0.822E+02   0.629E-01 0.482E+00 0.166E+01
   -.516E+02 0.830E+02 -.150E+03   0.547E+02 -.796E+02 0.148E+03   -.321E+01 -.363E+01 0.234E+01
   0.102E+03 0.965E+02 0.133E+03   -.106E+03 -.970E+02 -.130E+03   0.448E+01 0.504E+00 -.350E+01
   -.990E+02 -.508E+02 0.116E+03   0.961E+02 0.558E+02 -.114E+03   0.305E+01 -.520E+01 -.217E+01
   -.653E+01 0.147E+03 0.101E+03   0.603E+01 -.144E+03 -.104E+03   0.525E+00 -.286E+01 0.323E+01
   -.133E+03 -.376E+02 0.504E+02   0.133E+03 0.338E+02 -.495E+02   0.881E+00 0.392E+01 -.902E+00
   0.584E+02 -.711E+02 0.123E+03   -.614E+02 0.675E+02 -.120E+03   0.312E+01 0.377E+01 -.240E+01
   0.138E+02 -.141E+03 -.121E+03   -.133E+02 0.138E+03 0.125E+03   -.492E+00 0.313E+01 -.351E+01
   -.175E+03 0.296E+02 -.236E+03   0.188E+03 -.638E+02 0.243E+03   -.138E+02 0.343E+02 -.704E+01
   -.198E+03 0.235E+03 -.115E+03   0.216E+03 -.251E+03 0.112E+03   -.181E+02 0.158E+02 0.237E+01
   0.142E+03 -.175E+03 -.267E+03   -.121E+03 0.187E+03 0.289E+03   -.203E+02 -.117E+02 -.219E+02
   -.635E+02 -.140E+03 0.284E+03   0.876E+02 0.135E+03 -.301E+03   -.242E+02 0.591E+01 0.171E+02
   0.233E+03 0.292E+02 0.353E+03   -.237E+03 -.176E+02 -.379E+03   0.379E+01 -.116E+02 0.269E+02
   -.731E+01 -.113E+03 -.257E+03   0.332E+02 0.125E+03 0.276E+03   -.260E+02 -.126E+02 -.192E+02
   -.144E+03 -.123E+03 0.291E+03   0.171E+03 0.111E+03 -.304E+03   -.272E+02 0.124E+02 0.133E+02
   0.331E+02 -.521E+02 -.166E+03   -.419E+02 0.566E+02 0.170E+03   0.872E+01 -.448E+01 -.348E+01
   0.194E+03 -.733E+01 0.208E+03   -.208E+03 0.412E+02 -.215E+03   0.144E+02 -.340E+02 0.697E+01
   0.187E+03 -.226E+03 0.108E+03   -.205E+03 0.242E+03 -.105E+03   0.177E+02 -.158E+02 -.250E+01
   -.230E+03 -.101E+03 -.184E+03   0.236E+03 0.889E+02 0.206E+03   -.537E+01 0.126E+02 -.224E+02
   -.558E+02 -.103E+03 0.236E+03   0.747E+02 0.864E+02 -.259E+03   -.190E+02 0.171E+02 0.223E+02
   0.620E+02 0.732E+02 -.263E+03   -.807E+02 -.553E+02 0.285E+03   0.188E+02 -.180E+02 -.223E+02
   -.255E+02 0.139E+03 0.304E+03   -.813E+00 -.151E+03 -.322E+03   0.264E+02 0.127E+02 0.174E+02
   0.560E+02 0.132E+03 -.242E+03   -.805E+02 -.126E+03 0.259E+03   0.246E+02 -.588E+01 -.163E+02
   0.319E+02 0.722E+02 0.147E+03   -.251E+02 -.761E+02 -.153E+03   -.675E+01 0.393E+01 0.644E+01
   0.154E+03 0.126E+03 -.314E+03   -.181E+03 -.114E+03 0.326E+03   0.273E+02 -.124E+02 -.128E+02
   -.871E+02 0.151E+03 0.225E+03   0.661E+02 -.165E+03 -.245E+03   0.211E+02 0.144E+02 0.196E+02
   -.143E+03 -.215E+03 0.284E+02   0.129E+03 0.234E+03 -.169E+02   0.141E+02 -.196E+02 -.116E+02
   -.990E+02 -.625E+02 -.219E+03   0.977E+02 0.620E+02 0.232E+03   0.129E+01 0.423E+00 -.137E+02
   0.430E+03 -.733E+02 0.179E+03   -.459E+03 0.590E+02 -.184E+03   0.291E+02 0.143E+02 0.433E+01
   -.915E+02 0.329E+03 0.989E+01   0.114E+03 -.342E+03 0.463E+01   -.230E+02 0.130E+02 -.146E+02
   -.355E+03 -.318E+03 0.798E+02   0.365E+03 0.347E+03 -.718E+02   -.100E+02 -.291E+02 -.801E+01
   0.360E+03 0.252E+02 0.824E+02   -.387E+03 -.453E+02 -.725E+02   0.274E+02 0.202E+02 -.993E+01
   -.255E+03 0.216E+03 0.162E+03   0.293E+03 -.226E+03 -.166E+03   -.376E+02 0.987E+01 0.441E+01
   0.453E+03 0.473E+02 -.137E+03   -.475E+03 -.514E+02 0.145E+03   0.226E+02 0.414E+01 -.833E+01
   -.143E+02 0.366E+03 -.174E+03   0.319E+02 -.381E+03 0.201E+03   -.176E+02 0.152E+02 -.266E+02
   0.987E+02 -.329E+03 0.851E+01   -.123E+03 0.342E+03 -.220E+02   0.239E+02 -.128E+02 0.136E+02
   -.150E+03 -.631E+02 -.670E+02   0.164E+03 0.667E+02 0.620E+02   -.136E+02 -.361E+01 0.506E+01
   0.242E+03 -.296E+03 -.166E+03   -.278E+03 0.308E+03 0.167E+03   0.366E+02 -.115E+02 -.112E+01
   0.111E+02 -.354E+03 0.155E+03   -.289E+02 0.370E+03 -.181E+03   0.178E+02 -.156E+02 0.258E+02
   -.401E+03 0.749E+02 -.190E+03   0.429E+03 -.606E+02 0.193E+03   -.279E+02 -.143E+02 -.323E+01
   -.375E+03 0.258E+02 -.107E+02   0.402E+03 -.618E+01 -.952E+00   -.270E+02 -.197E+02 0.117E+02
   0.360E+03 0.289E+03 -.168E+01   -.367E+03 -.320E+03 0.188E+00   0.685E+01 0.311E+02 0.151E+01
   0.149E+03 0.214E+03 -.360E+02   -.135E+03 -.233E+03 0.233E+02   -.136E+02 0.189E+02 0.127E+02
   0.808E+02 0.120E+03 0.177E+03   -.790E+02 -.120E+03 -.190E+03   -.181E+01 -.291E-01 0.131E+02
   0.104E+03 -.320E+03 -.272E+03   -.840E+02 0.341E+03 0.285E+03   -.201E+02 -.217E+02 -.126E+02
   -.102E+03 -.280E+03 -.395E+03   0.108E+03 0.293E+03 0.416E+03   -.525E+01 -.130E+02 -.209E+02
   0.224E+03 0.155E+03 -.289E+03   -.250E+03 -.141E+03 0.310E+03   0.259E+02 -.137E+02 -.210E+02
   0.258E+02 0.159E+03 0.377E+03   -.500E+02 -.166E+03 -.404E+03   0.243E+02 0.718E+01 0.272E+02
   -.148E+02 -.233E+03 0.405E+03   0.192E+02 0.231E+03 -.434E+03   -.443E+01 0.180E+01 0.298E+02
   -.484E+01 0.244E+03 -.278E+03   0.104E+01 -.243E+03 0.308E+03   0.383E+01 -.176E+01 -.301E+02
   -.992E+02 0.310E+03 0.239E+03   0.790E+02 -.331E+03 -.251E+03   0.202E+02 0.217E+02 0.122E+02
   0.197E+03 -.397E+02 -.408E+03   -.203E+03 0.484E+02 0.428E+03   0.637E+01 -.877E+01 -.201E+02
   -.149E+03 0.134E+03 0.315E+03   0.157E+03 -.144E+03 -.335E+03   -.822E+01 0.972E+01 0.202E+02
   -.224E+03 -.168E+03 0.273E+03   0.251E+03 0.155E+03 -.294E+03   -.264E+02 0.132E+02 0.209E+02
   -.120E+02 -.183E+03 -.299E+03   0.367E+02 0.188E+03 0.324E+03   -.248E+02 -.564E+01 -.255E+02
   0.779E+02 0.291E+03 0.394E+03   -.829E+02 -.303E+03 -.416E+03   0.510E+01 0.119E+02 0.221E+02
   0.234E+03 -.319E+02 0.305E+03   -.231E+03 0.567E+02 -.321E+03   -.244E+01 -.249E+02 0.161E+02
   -.999E+02 -.932E+02 -.340E+03   0.932E+02 0.725E+02 0.364E+03   0.666E+01 0.207E+02 -.236E+02
   0.153E+03 -.208E+02 0.251E+03   -.146E+03 0.430E+02 -.269E+03   -.784E+01 -.222E+02 0.179E+02
   0.138E+03 0.125E+03 0.365E+03   -.129E+03 -.120E+03 -.387E+03   -.906E+01 -.512E+01 0.224E+02
   -.120E+03 -.106E+03 -.388E+03   0.111E+03 0.100E+03 0.409E+03   0.948E+01 0.616E+01 -.220E+02
   -.249E+03 0.503E+02 -.267E+03   0.247E+03 -.752E+02 0.283E+03   0.218E+01 0.250E+02 -.158E+02
   0.310E+03 -.326E+03 -.154E+03   -.332E+03 0.346E+03 0.146E+03   0.224E+02 -.208E+02 0.809E+01
   0.149E+03 -.369E+03 0.750E+02   -.155E+03 0.390E+03 -.781E+02   0.620E+01 -.208E+02 0.311E+01
   0.147E+03 0.241E+03 -.192E+02   -.147E+03 -.253E+03 -.279E+01   -.244E-01 0.119E+02 0.221E+02
   -.194E+03 -.615E+02 -.156E+03   0.196E+03 0.594E+02 0.152E+03   -.256E+01 0.205E+01 0.429E+01
   0.146E+03 0.206E+03 -.758E+02   -.155E+03 -.209E+03 0.510E+02   0.934E+01 0.230E+01 0.248E+02
   0.307E+03 0.311E+03 0.758E+02   -.324E+03 -.324E+03 -.852E+02   0.164E+02 0.130E+02 0.941E+01
   -.314E+03 0.513E+02 -.129E+03   0.336E+03 -.513E+02 0.106E+03   -.227E+02 0.892E-02 0.227E+02
   -.384E+03 -.480E+02 -.471E+02   0.406E+03 0.549E+02 0.234E+02   -.224E+02 -.696E+01 0.238E+02
   0.802E+02 -.254E+03 -.387E+02   -.869E+02 0.265E+03 0.115E+02   0.668E+01 -.110E+02 0.273E+02
   0.375E+03 0.541E+02 0.635E+02   -.396E+03 -.615E+02 -.397E+02   0.218E+02 0.739E+01 -.239E+02
   0.609E+02 0.120E+03 0.123E+03   -.595E+02 -.123E+03 -.950E+02   -.139E+01 0.323E+01 -.277E+02
   0.264E+03 0.232E+02 0.196E+03   -.274E+03 -.257E+02 -.191E+03   0.105E+02 0.244E+01 -.535E+01
   0.311E+03 -.325E+02 0.791E+02   -.333E+03 0.332E+02 -.557E+02   0.217E+02 -.661E+00 -.235E+02
   -.312E+03 0.332E+03 0.114E+03   0.335E+03 -.353E+03 -.105E+03   -.239E+02 0.207E+02 -.850E+01
   -.152E+03 0.436E+03 -.493E+02   0.157E+03 -.457E+03 0.525E+02   -.462E+01 0.213E+02 -.323E+01
   -.173E+03 -.199E+03 0.112E+03   0.185E+03 0.202E+03 -.875E+02   -.113E+02 -.286E+01 -.246E+02
   -.266E+03 -.332E+03 -.179E+03   0.281E+03 0.346E+03 0.189E+03   -.152E+02 -.143E+02 -.103E+02
   -.137E+03 -.267E+03 0.395E+02   0.139E+03 0.281E+03 -.176E+02   -.232E+01 -.142E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.152E+02 0.662E+01 0.651E+00   0.142E-12 -.108E-11 0.451E-12   0.152E+02 -.674E+01 -.360E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.12169      3.60494     10.62258        -0.005710      0.020204     -0.019695
     -1.23407      2.60810     12.70892         0.011235     -0.002787     -0.001471
      8.17500      9.17225      1.53232        -0.008307      0.004441      0.000821
      3.04054      7.83708      7.86450        -0.006933     -0.004625     -0.000929
      3.87562      3.91913      6.45337         0.000763      0.003913      0.006627
     -1.18626     10.43831     11.16807         0.004936     -0.003327      0.005870
      4.95230      9.10529      1.39324        -0.004009     -0.000397      0.001511
      8.11676      1.35088      3.10397        -0.002108     -0.001325     -0.004903
      1.97595      2.64592     12.84818        -0.000618      0.003527      0.006064
     -3.61974     11.63069     12.91050        -0.001209      0.001635     -0.001152
      5.44787      8.95155     12.68601        -0.001949      0.000212     -0.002109
      1.50064      2.83527      1.56409         0.003210      0.001262      0.000872
     10.56980      0.13767      1.38575        -0.001024     -0.000339      0.002677
     -1.46827      5.22334      7.88817         0.001979      0.000377     -0.004953
      9.65847      3.95637      3.23523        -0.001176     -0.001144     -0.000819
      5.11500      1.16745      3.25450         0.000873     -0.002301      0.000413
      1.74210      5.17684     11.10479         0.000538      0.002145     -0.002192
      8.41652      1.13608      6.18115        -0.001293     -0.001815     -0.007581
     -1.48654     10.64616      8.08655         0.001829     -0.002233      0.001297
      5.21745      6.65673      3.19004        -0.001301      0.001646      0.000434
      1.82653     10.63129     11.00689         0.001787     -0.002564     -0.000345
     -2.70069      7.83169     11.03598         0.003610      0.000022     -0.000336
      8.41225      6.55229      6.38136         0.001511     -0.001855      0.001081
     -1.35260      5.09207     11.09175         0.006091      0.006409      0.005269
      5.34657      1.31045      6.48234         0.003117      0.000931      0.001993
      5.34725      6.61393      6.42787         0.002068     -0.003044      0.003760
     -3.01618      7.89615      7.96045         0.004573     -0.005359     -0.006882
      3.65053      3.91384      3.29813        -0.000335      0.004200      0.001640
      3.25573      7.87245     11.03296        -0.002874     -0.005682      0.012048
      9.96260      3.87555      6.30772         0.000312      0.002506     -0.001281
      2.72877      0.00166      1.82259         0.000778      0.003373      0.007638
      1.56899      5.20028      7.84741        -0.002249      0.001759      0.004381
      1.60694     10.46347      7.78730        -0.005891      0.001170     -0.001717
     -5.07618      9.00271     12.85327        -0.002371      0.002887     -0.008625
      8.32082      6.69768      3.19762        -0.004404     -0.005776     -0.004497
      4.21414     11.78082     12.45384         0.002938     -0.001483     -0.007240
     12.02620      2.78323      1.40869         0.004774     -0.003199      0.005663
     11.94584      1.27915      1.54478         0.004291      0.004944      0.006729
     -1.30991      8.81073     11.01087         0.005888     -0.001275      0.005740
      0.06713      5.35578     11.57894        -0.014520      0.001310      0.003248
     -1.95488      6.85047      7.55553        -0.001652     -0.001497     -0.015892
      2.16267      6.55829      7.34532         0.003056      0.003089     -0.004731
      6.80438      1.53421      6.82505        -0.011090     -0.001660     -0.000684
      5.19923     10.63908     12.22272        -0.003409      0.002777     -0.007730
      6.60929      9.22917      1.54461         0.000420      0.006169      0.002412
     -5.00473     10.51143     12.73134        -0.003990     -0.004439     -0.005581
      8.26774      2.97613      3.26643         0.000795     -0.000679      0.005049
      4.77992      5.21973      6.83577         0.006268      0.010196      0.008984
      4.45427      2.74112      2.80773        -0.010860      0.008508      0.004614
      2.46850      9.06363     11.50165         0.002856      0.000273      0.003200
      0.14211     10.23451      7.48106         0.006646      0.000291     -0.006890
      8.89431      4.92022      6.69219         0.004812     -0.003724      0.006701
      0.33923      2.55634     12.63487        -0.004398     -0.003220      0.000786
      1.74559      1.15103      2.02998         0.003755      0.000172      0.010522
      6.89452      6.38497      2.77315         0.007305     -0.001029     -0.001709
     11.00002      3.54112      2.20758         0.008471     -0.000770     -0.001945
     -2.25700     10.91851     12.24546         0.005098     -0.003441      0.003564
     -1.84725      3.74922     11.70918         0.006011      0.006348     -0.004504
     11.20002      4.07893      7.18366        -0.003910     -0.008369      0.000156
      4.51512      7.67538      7.20010        -0.001017     -0.005242      0.004821
      4.73719      0.13521      7.20352         0.000789      0.010637     -0.004125
      4.71869      7.97150     11.39743        -0.004733     -0.004829     -0.007641
      4.49887      7.93957      2.39068        -0.001973      0.002180      0.002287
      3.84884      0.02694      2.84741         0.000146     -0.005826      0.001573
     -4.27073      7.69143      7.11193         0.002999      0.004273      0.000007
      2.47989      3.79746     11.80000        -0.022468      0.006018      0.012367
      2.21491      3.84594      2.82676         0.006333      0.006376      0.012778
      3.08440     11.76709     11.43905         0.002654      0.001397     -0.002906
      8.77793      8.03271      2.53963        -0.005204     -0.004974     -0.000470
      2.20391     11.62256      7.03250         0.000502     -0.007438      0.002862
      2.44373      4.08722      7.21371        -0.000177      0.002277      0.005236
     -4.05600      8.25938     12.03450        -0.006216      0.003177     -0.001430
      9.20609      0.85266      2.05225        -0.004850      0.003939     -0.005648
     -0.19822      3.22801      1.66086        -0.002847     -0.003196      0.001974
      0.29378     10.86545     11.63714         0.005010     -0.002497      0.004146
     -2.30114      6.17723     11.53078         0.008100     -0.010880      0.004968
      0.18616      5.05983      7.28441         0.004211     -0.003004     -0.002265
      2.37382      9.16550      7.26971         0.000131     -0.007090     -0.001157
      4.57338      2.59482      7.00691         0.007191     -0.003639     -0.000699
      7.14807      8.55703     12.60607         0.004366      0.003121     -0.006540
      4.33087     10.48966      1.84889        -0.005103     -0.003326      0.002736
      2.64155      1.28201     12.41174         0.002365     -0.008805      0.001320
      9.27665      5.61850      2.75674        -0.008968      0.004253     -0.008772
      6.75043      6.70940      6.93957        -0.009483      0.001078      0.000974
      6.63957      0.95317      2.59513         0.002135      0.006038     -0.006065
     -2.48238      9.28110      7.66104         0.001534     -0.010069     -0.003500
      2.62858      6.59634     11.53263         0.003368      0.012279      0.003663
      4.30600      5.20947      2.91802        -0.004723     -0.010060      0.000679
     11.77698      1.24890     12.27444         0.005165     -0.000976     -0.007046
     -4.83278     10.53263      1.98218        -0.002062      0.000197      0.004316
      9.42866      2.48882      6.59754         0.002677      0.007284     -0.010167
     11.81475      3.04888     14.26079         0.004899     -0.005634      0.000140
     -1.48425     11.08902      9.70967         0.006184     -0.005987      0.003830
     -1.37898      4.89275      9.58287         0.003656      0.010936      0.013183
      3.18552      7.81997      9.44920        -0.012396     -0.006360     -0.005487
      5.08247      1.23725      5.00394         0.002575      0.002757      0.012200
      4.76779      8.62790     14.20809        -0.000445     -0.001760     -0.001489
     -3.48460     11.82557      0.30280        -0.005623     -0.001007      0.008116
     10.36427      4.06736      4.85163        -0.000682      0.010076      0.005952
      5.17624      6.84047      4.96050         0.000879     -0.006208      0.018290
     -3.39420      7.69989      9.42098         0.011514     -0.008577     -0.007883
      1.64184      5.13817      9.33729        -0.002588      0.013433     -0.014261
      3.58387      3.87509      4.88209         0.005588      0.005880     -0.003731
     10.44906     -0.03042     13.98060         0.009196      0.001921     -0.011182
     -4.83322      8.73397     -0.00802        -0.005722      0.004499     -0.002912
      8.36807      0.68625      4.56228        -0.005806     -0.008418     -0.008843
      1.90873     10.55287      9.25791        -0.004960     -0.005829     -0.005839
      2.13848      3.17329      0.01702         0.000351     -0.001141      0.006023
      8.38732      6.93720      4.69856        -0.001472     -0.008593     -0.009757
 -----------------------------------------------------------------------------------
    total drift:                               -0.020810     -0.114423      0.291537


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.04516694 eV

  energy  without entropy=    -1007.04516694  energy(sigma->0) =    -1007.04516694
 
 d Force = 0.2390677E-05[ 0.704E-06, 0.408E-05]  d Energy =-0.3367911E-04 0.361E-04
 d Force = 0.6654283E-01[ 0.665E-01, 0.665E-01]  d Ewald  = 0.5024603E-01 0.163E-01


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


    POTLOK:  cpu time      2.3363: real time      2.3419


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


 stress matrix after NEB project (eV)
      0.04047      0.00148      0.00722
      0.00227      0.00891      0.00402
      0.00767      0.00200     -0.13418
  FORCES: max atom, RMS     0.028787    0.009951
  FORCE total and by dimension    0.103894    0.022468
  Stress total and by dimension    0.140923    0.134177


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     54.6191: real time     55.4659
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56672. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7425. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10131. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      656.996
                            User time (sec):      640.403
                          System time (sec):       16.594
                         Elapsed time (sec):      660.881
  
                   Maximum memory used (kb):      364744.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       832140
                          Major page faults:            0
                 Voluntary context switches:         9943
