 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.25  17:10:14
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


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

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.697  0.345  0.371-  52 2.00
   2  0.328  0.438  0.773-  87 1.57 102 1.62  40 1.63  66 1.63   8 3.10
   3  0.664  0.104  0.438-  91 1.58 106 1.62  43 1.64  70 1.64   9 3.05
   4  0.335  0.899  0.561-  86 1.57  93 1.62  61 1.63  51 1.64   6 3.05
   5  0.673  0.562  0.225-  88 1.57 100 1.62  55 1.63  63 1.64   7 3.10
   6  0.116  0.674  0.555-  65 1.59 101 1.60  41 1.61  86 1.66   4 3.05
   7  0.443  0.343  0.226-  67 1.59  49 1.60 103 1.61  88 1.65   5 3.10
   8  0.557  0.659  0.769-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.10
   9  0.884  0.326  0.444-  59 1.58  99 1.60  52 1.65  91 1.66   3 3.05
  10  0.227  0.998  0.895-  82 1.73  46 1.74  98 1.74  57 1.74
  11  0.001  0.228  0.891-  92 1.72  89 1.73  58 1.73  53 1.75
  12  0.771  0.768  0.898-  62 1.68  80 1.74  44 1.76  97 1.77
  13  0.999  0.773  0.108- 105 1.72  90 1.72  69 1.73  45 1.75
  14  0.230  0.234  0.103-  67 1.69  74 1.74  54 1.76 108 1.77
  15  0.773  0.002  0.105-  81 1.73  38 1.73 104 1.74  73 1.74
  16  0.111  0.446  0.559-  59 1.70  41 1.71  77 1.77  94 1.77
  17  0.554  0.659  0.561-  95 1.69  60 1.75  42 1.76  78 1.76
  18  0.888  0.325  0.229-  99 1.70  56 1.74  83 1.74  47 1.77
  19  0.440  0.109  0.230-  49 1.68  64 1.73  85 1.75  96 1.79
  20  0.562  0.892  0.766-  50 1.69  68 1.72  75 1.75 107 1.78
  21  0.112  0.675  0.771- 101 1.69  72 1.73  76 1.74  39 1.77
  22  0.891  0.561  0.438-  65 1.68 109 1.76  52 1.76  84 1.77
  23  0.447  0.342  0.439- 103 1.69  71 1.75  79 1.76  48 1.76
  24  0.003  0.227  0.110-  74 1.52  56 1.52  92 1.53  38 1.54
  25  0.341  0.902  0.775-  75 1.51  39 1.51  57 1.51  93 1.57
  26  0.111  0.443  0.778-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.443  0.107  0.445-  79 1.50  96 1.50  61 1.55  43 1.56
  28  0.776  0.771  0.112-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.674  0.571  0.440-  84 1.51  60 1.52  48 1.52 100 1.56
  30  0.228  0.997  0.107-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.325  0.432  0.559-  77 1.51  71 1.52  42 1.52 102 1.57
  32  0.557  0.896  0.555-  78 1.50 107 1.51  70 1.55  51 1.56
  33  0.660  0.098  0.224-  85 1.51  47 1.51  73 1.52 106 1.57
  34  0.996  0.773  0.890-  72 1.52  80 1.52 105 1.52  46 1.54
  35  0.891  0.558  0.220-  83 1.51 109 1.51  69 1.52  55 1.57
  36  0.774  0.003  0.895-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.223  0.228  0.888-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.906  0.108  0.132-  24 1.54  15 1.73
  39  0.249  0.783  0.798-  25 1.51  21 1.77
  40  0.227  0.459  0.810-  26 1.58   2 1.63
  41  0.163  0.588  0.545-   6 1.61  16 1.71
  42  0.416  0.553  0.540-  31 1.52  17 1.76
  43  0.558  0.119  0.473-  27 1.56   3 1.64
  44  0.807  0.911  0.894-  36 1.53  12 1.76
  45  0.892  0.798  0.145-  28 1.52  13 1.75
  46  0.092  0.893  0.869-  34 1.54  10 1.74
  47  0.754  0.214  0.199-  33 1.51  18 1.77
  48  0.583  0.451  0.463-  29 1.52  23 1.76
  49  0.472  0.244  0.214-   7 1.60  19 1.68
  50  0.518  0.753  0.769-   8 1.61  20 1.69
  51  0.438  0.877  0.531-  32 1.56   4 1.64
  52  0.834  0.414  0.449-   9 1.65  22 1.76   1 2.00
  53  0.107  0.201  0.856-  37 1.52  11 1.75
  54  0.202  0.094  0.111-  30 1.53  14 1.76
  55  0.776  0.545  0.189-  35 1.57   5 1.63
  56  0.984  0.315  0.158-  24 1.52  18 1.74
  57  0.322  0.990  0.821-  25 1.51  10 1.74
  58  0.019  0.348  0.835-  26 1.52  11 1.73
  59  0.983  0.359  0.514-   9 1.58  16 1.70
  60  0.644  0.656  0.477-  29 1.52  17 1.75
  61  0.357  0.016  0.511-  27 1.55   4 1.63
  62  0.651  0.683  0.842-   8 1.59  12 1.68
  63  0.687  0.677  0.175-  28 1.56   5 1.64
  64  0.323  0.014  0.170-  30 1.52  19 1.73
  65  0.014  0.646  0.489-   6 1.59  22 1.68
  66  0.312  0.324  0.824-  37 1.56   2 1.63
  67  0.347  0.329  0.158-   7 1.59  14 1.69
  68  0.678  0.976  0.831-  36 1.52  20 1.72
  69  0.983  0.652  0.162-  35 1.52  13 1.73
  70  0.640  0.984  0.486-  32 1.55   3 1.64
  71  0.356  0.349  0.520-  31 1.52  23 1.75
  72  0.017  0.687  0.842-  34 1.52  21 1.73
  73  0.676  0.006  0.180-  33 1.52  15 1.74
  74  0.111  0.235  0.143-  24 1.52  14 1.74
  75  0.455  0.919  0.801-  25 1.51  20 1.75
  76  0.112  0.552  0.801-  26 1.51  21 1.74
  77  0.213  0.410  0.524-  31 1.51  16 1.77
  78  0.557  0.788  0.539-  32 1.50  17 1.76
  79  0.443  0.214  0.467-  27 1.50  23 1.76
  80  0.887  0.762  0.856-  34 1.52  12 1.74
  81  0.760  0.872  0.125-  28 1.51  15 1.73
  82  0.241  0.128  0.873-  37 1.51  10 1.73
  83  0.889  0.449  0.200-  35 1.51  18 1.74
  84  0.786  0.592  0.474-  29 1.51  22 1.77
  85  0.547  0.082  0.198-  33 1.51  19 1.75
  86  0.221  0.801  0.525-   4 1.57   6 1.66
  87  0.445  0.539  0.800-   2 1.57   8 1.65
  88  0.556  0.461  0.197-   5 1.57   7 1.65
  89  0.874  0.114  0.862-  36 1.52  11 1.73
  90  0.125  0.888  0.138-  30 1.52  13 1.72
  91  0.778  0.201  0.476-   3 1.58   9 1.66
  92  0.009  0.250  0.007-  24 1.53  11 1.72
  93  0.342  0.924  0.669-  25 1.57   4 1.62
  94  0.097  0.415  0.678-  26 1.50  16 1.77
  95  0.594  0.645  0.668-   8 1.61  17 1.69
  96  0.415  0.067  0.348-  27 1.50  19 1.79
  97  0.755  0.729  0.015-  28 1.51  12 1.77
  98  0.260  0.986  0.008-  30 1.54  10 1.74
  99  0.917  0.315  0.341-   9 1.60  18 1.70
 100  0.684  0.590  0.334-  29 1.56   5 1.62
 101  0.085  0.684  0.659-   6 1.60  21 1.69
 102  0.313  0.410  0.665-  31 1.57   2 1.62
 103  0.411  0.352  0.330-   7 1.61  23 1.69
 104  0.740  0.015  0.992-  36 1.54  15 1.74
 105  0.990  0.750  0.992-  34 1.52  13 1.72
 106  0.658  0.077  0.330-  33 1.57   3 1.62
 107  0.589  0.942  0.651-  32 1.51  20 1.78
 108  0.244  0.269  0.985-  37 1.51  14 1.77
 109  0.908  0.591  0.320-  35 1.51  22 1.76
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6505847279
 B/A-ratio  =     1.7345769581
 C/A-ratio  =     1.0695458412
 COS(alpha) =     0.0015769638
 COS(beta)  =     0.0074980469
 COS(gamma) =     0.8638376404
  
  Lattice vectors:
  
 A1 = (  -6.8165644698,  11.8266843877,   0.0494836987)
 A2 = ( -20.5484418475,  11.7647084813,   0.0192310432)
 A3 = (   0.0365690701,   0.0863449273,  14.5996250001)


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 :    2377.0951

  direct lattice vectors                    reciprocal lattice vectors
    13.731877378  0.061975906  0.030252656     0.072635244  0.041866686 -0.000429544
    -6.816564470 11.826684388  0.049483699    -0.000379544  0.084337876 -0.000497839
     0.036569070  0.086344927 14.599625000    -0.000149225 -0.000372607  0.068497487

  length of vectors
    13.732050559 13.650584728 14.599926126     0.083838432  0.084340200  0.068498663

  position of ions in fractional coordinates (direct lattice)
     0.696979601  0.344829826  0.370982583
     0.327673209  0.437696444  0.773434410
     0.663770332  0.103532052  0.438307941
     0.334867310  0.898597720  0.560611457
     0.672884755  0.562175330  0.225210506
     0.115590403  0.673957523  0.555224907
     0.442624476  0.342660891  0.225822634
     0.556585922  0.658844277  0.769159650
     0.884202752  0.325648903  0.444203258
     0.226934711  0.997698736  0.895167834
     0.000642225  0.227874304  0.891462361
     0.770563048  0.767891788  0.897526442
     0.999446787  0.772522168  0.108271197
     0.230320644  0.233736645  0.103359869
     0.772601667  0.001984030  0.105081882
     0.110980069  0.446053679  0.559042665
     0.554144894  0.658969343  0.560767588
     0.887782734  0.324812767  0.229414855
     0.439888268  0.108640451  0.230159473
     0.561561692  0.892373250  0.766069777
     0.112267030  0.675098293  0.770597234
     0.890515250  0.560577955  0.438283386
     0.446543096  0.341602505  0.438873508
     0.002888407  0.227263134  0.110349958
     0.341418157  0.901725646  0.775124108
     0.110555726  0.443430686  0.778020559
     0.443474786  0.107499480  0.444896113
     0.776385344  0.771091072  0.112169935
     0.673843369  0.570679182  0.439734259
     0.228076687  0.997083241  0.106766644
     0.324910330  0.431997657  0.559101148
     0.556847726  0.895514525  0.555333779
     0.659531696  0.097502954  0.224110430
     0.996427151  0.773085204  0.889528813
     0.891306828  0.558307182  0.220424032
     0.774209956  0.002717339  0.894700360
     0.223483437  0.228285764  0.887530043
     0.906316105  0.107928435  0.131748906
     0.249213651  0.783270095  0.797757198
     0.226800226  0.458540804  0.809611360
     0.163035341  0.588088598  0.545066436
     0.415519081  0.553389599  0.540132731
     0.558178647  0.118849533  0.472831296
     0.806777731  0.910863912  0.893666314
     0.892261840  0.797900571  0.144522403
     0.092090368  0.893136562  0.868681972
     0.754416094  0.213655515  0.199048743
     0.582729632  0.450931578  0.463357091
     0.472077587  0.243560633  0.213863299
     0.517866980  0.752655047  0.768786694
     0.438375961  0.877026318  0.531354083
     0.834451088  0.413613093  0.448855198
     0.107295827  0.201194953  0.855765083
     0.202454396  0.093667431  0.111446189
     0.775959317  0.544880371  0.188880770
     0.984386652  0.315203412  0.158160785
     0.322388879  0.990261465  0.820628002
     0.019450208  0.347974267  0.834625670
     0.983199334  0.358789623  0.513514354
     0.644026414  0.656096496  0.476776746
     0.357335464  0.015897535  0.511153124
     0.651050242  0.682661409  0.842157904
     0.687499644  0.676510059  0.175496892
     0.322808080  0.014480000  0.169758680
     0.013776208  0.645750652  0.488864142
     0.312190206  0.323868352  0.824470334
     0.346562875  0.329126630  0.157779077
     0.677627394  0.976491941  0.830739096
     0.982634661  0.651742736  0.162499732
     0.639885699  0.983909787  0.485837649
     0.356186362  0.348529215  0.520242647
     0.017468594  0.686515539  0.842338538
     0.675816589  0.006168153  0.180259982
     0.111149345  0.234996586  0.142926042
     0.455207926  0.919409870  0.801035085
     0.112181634  0.551602913  0.800998208
     0.212852919  0.410202128  0.523959365
     0.556979614  0.787502613  0.539194329
     0.443272035  0.214304548  0.466895138
     0.887018621  0.762402213  0.856137554
     0.760166538  0.871577799  0.125472703
     0.240594334  0.128442854  0.872895645
     0.888983054  0.449231715  0.199949845
     0.786139983  0.591933590  0.474283439
     0.546889413  0.081914047  0.197553105
     0.220503809  0.800685096  0.525482283
     0.445267714  0.538875120  0.799546853
     0.556262986  0.461419556  0.197157076
     0.873734304  0.113744846  0.861995803
     0.124735005  0.888047373  0.137575014
     0.778165395  0.200835001  0.475899617
     0.008665409  0.250174727  0.007383774
     0.342484964  0.923526963  0.669260632
     0.096811006  0.414894662  0.677978888
     0.593615088  0.645210578  0.667611349
     0.414543244  0.066756405  0.348044475
     0.755239491  0.729289831  0.014660100
     0.259685993  0.985512897  0.007898184
     0.916698836  0.315204731  0.341003959
     0.684367267  0.589830382  0.333678391
     0.084662078  0.684446025  0.659318350
     0.313186797  0.409710935  0.665111316
     0.410611850  0.351872396  0.330272523
     0.739990086  0.015164650  0.992317832
     0.989974995  0.750230960  0.992388935
     0.658238425  0.076837949  0.330268675
     0.588996570  0.942292446  0.650586568
     0.244418654  0.268762768  0.985269519
     0.907517542  0.590987414  0.319905042

  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)
     0.072635244  0.041866686 -0.000429544     1.000000000 -0.000000000 -0.000000000
    -0.000379544  0.084337876 -0.000497839     0.000000000  1.000000000  0.000000000
    -0.000149225 -0.000372607  0.068497487    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083838432  0.084340200  0.068498663

  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 =   2778   max aug-charges    IRDMAX=  10049
   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  10.17, 10.23, 10.25 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.34, 20.46, 20.50 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.  27.43 27.26 29.16*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.431E-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.               =      21.81       147.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124806  2.125574 17.213920  1.265187
  Thomas-Fermi vector in A             =   2.261479
 
 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 :     2377.10
      direct lattice vectors                 reciprocal lattice vectors
    13.731877378  0.061975906  0.030252656     0.072635244  0.041866686 -0.000429544
    -6.816564470 11.826684388  0.049483699    -0.000379544  0.084337876 -0.000497839
     0.036569070  0.086344927 14.599625000    -0.000149225 -0.000372607  0.068497487

  length of vectors
    13.732050559 13.650584728 14.599926126     0.083838432  0.084340200  0.068498663


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2378.05
      direct lattice vectors                 reciprocal lattice vectors
    13.733376295  0.061771617  0.029023915     0.072627921  0.041858212 -0.000421007
    -6.817480827 11.829467015  0.049593413    -0.000378215  0.084318763 -0.000494010
     0.035243657  0.085700457 14.600557167    -0.000143090 -0.000369612  0.068493052

  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) 
   0.69697960  0.34482983  0.37098258
   0.32767321  0.43769644  0.77343441
   0.66377033  0.10353205  0.43830794
   0.33486731  0.89859772  0.56061146
   0.67288476  0.56217533  0.22521051
   0.11559040  0.67395752  0.55522491
   0.44262448  0.34266089  0.22582263
   0.55658592  0.65884428  0.76915965
   0.88420275  0.32564890  0.44420326
   0.22693471  0.99769874  0.89516783
   0.00064223  0.22787430  0.89146236
   0.77056305  0.76789179  0.89752644
   0.99944679  0.77252217  0.10827120
   0.23032064  0.23373665  0.10335987
   0.77260167  0.00198403  0.10508188
   0.11098007  0.44605368  0.55904266
   0.55414489  0.65896934  0.56076759
   0.88778273  0.32481277  0.22941486
   0.43988827  0.10864045  0.23015947
   0.56156169  0.89237325  0.76606978
   0.11226703  0.67509829  0.77059723
   0.89051525  0.56057796  0.43828339
   0.44654310  0.34160251  0.43887351
   0.00288841  0.22726313  0.11034996
   0.34141816  0.90172565  0.77512411
   0.11055573  0.44343069  0.77802056
   0.44347479  0.10749948  0.44489611
   0.77638534  0.77109107  0.11216994
   0.67384337  0.57067918  0.43973426
   0.22807669  0.99708324  0.10676664
   0.32491033  0.43199766  0.55910115
   0.55684773  0.89551453  0.55533378
   0.65953170  0.09750295  0.22411043
   0.99642715  0.77308520  0.88952881
   0.89130683  0.55830718  0.22042403
   0.77420996  0.00271734  0.89470036
   0.22348344  0.22828576  0.88753004
   0.90631610  0.10792843  0.13174891
   0.24921365  0.78327010  0.79775720
   0.22680023  0.45854080  0.80961136
   0.16303534  0.58808860  0.54506644
   0.41551908  0.55338960  0.54013273
   0.55817865  0.11884953  0.47283130
   0.80677773  0.91086391  0.89366631
   0.89226184  0.79790057  0.14452240
   0.09209037  0.89313656  0.86868197
   0.75441609  0.21365552  0.19904874
   0.58272963  0.45093158  0.46335709
   0.47207759  0.24356063  0.21386330
   0.51786698  0.75265505  0.76878669
   0.43837596  0.87702632  0.53135408
   0.83445109  0.41361309  0.44885520
   0.10729583  0.20119495  0.85576508
   0.20245440  0.09366743  0.11144619
   0.77595932  0.54488037  0.18888077
   0.98438665  0.31520341  0.15816079
   0.32238888  0.99026146  0.82062800
   0.01945021  0.34797427  0.83462567
   0.98319933  0.35878962  0.51351435
   0.64402641  0.65609650  0.47677675
   0.35733546  0.01589754  0.51115312
   0.65105024  0.68266141  0.84215790
   0.68749964  0.67651006  0.17549689
   0.32280808  0.01448000  0.16975868
   0.01377621  0.64575065  0.48886414
   0.31219021  0.32386835  0.82447033
   0.34656287  0.32912663  0.15777908
   0.67762739  0.97649194  0.83073910
   0.98263466  0.65174274  0.16249973
   0.63988570  0.98390979  0.48583765
   0.35618636  0.34852921  0.52024265
   0.01746859  0.68651554  0.84233854
   0.67581659  0.00616815  0.18025998
   0.11114934  0.23499659  0.14292604
   0.45520793  0.91940987  0.80103509
   0.11218163  0.55160291  0.80099821
   0.21285292  0.41020213  0.52395936
   0.55697961  0.78750261  0.53919433
   0.44327204  0.21430455  0.46689514
   0.88701862  0.76240221  0.85613755
   0.76016654  0.87157780  0.12547270
   0.24059433  0.12844285  0.87289565
   0.88898305  0.44923172  0.19994984
   0.78613998  0.59193359  0.47428344
   0.54688941  0.08191405  0.19755311
   0.22050381  0.80068510  0.52548228
   0.44526771  0.53887512  0.79954685
   0.55626299  0.46141956  0.19715708
   0.87373430  0.11374485  0.86199580
   0.12473501  0.88804737  0.13757501
   0.77816539  0.20083500  0.47589962
   0.00866541  0.25017473  0.00738377
   0.34248496  0.92352696  0.66926063
   0.09681101  0.41489466  0.67797889
   0.59361509  0.64521058  0.66761135
   0.41454324  0.06675641  0.34804447
   0.75523949  0.72928983  0.01466010
   0.25968599  0.98551290  0.00789818
   0.91669884  0.31520473  0.34100396
   0.68436727  0.58983038  0.33367839
   0.08466208  0.68444603  0.65931835
   0.31318680  0.40971094  0.66511132
   0.41061185  0.35187240  0.33027252
   0.73999009  0.01516465  0.99231783
   0.98997500  0.75023096  0.99238893
   0.65823842  0.07683795  0.33026867
   0.58899657  0.94229245  0.65058657
   0.24441865  0.26876277  0.98526952
   0.90751754  0.59098741  0.31990504
 
 position of ions in cartesian coordinates  (Angst):
   7.23385017  4.15342192  5.45435553
   1.54426607  5.26358769 11.32342417
   8.42510842  1.30342433  6.42433554
  -1.50649142 10.69659129  8.23931360
   5.41610231  6.70981862  3.33616401
  -2.98649761  8.02578759  8.14292226
   3.75055311  4.09947290  3.32727246
   3.18004260  7.89285128 11.27888271
   9.93820112  3.94450077  6.52806478
  -3.65190268 11.89082575 13.12534989
  -1.51190098  2.77201053 13.02631166
   5.37971512  9.20686702 13.16485918
   8.46229293  9.20766616  1.64918205
   1.57323371  2.78752847  1.52754929
  10.59958982  0.08042048  1.55762751
  -1.49614529  5.33048467  8.18724309
   3.13804947  7.87618551  8.23636909
   9.98520597  3.91628803  3.39230158
   5.30835383  1.33199190  3.37892571
   1.65639096 10.65476632 11.24547813
  -3.03203393  8.05766946 11.28723337
   8.42325806  6.72281259  6.45345300
   3.81936873  4.10559443  6.43780151
  -1.50545516  2.69747653  1.62240121
  -1.43001317 10.75251236 11.37147083
  -1.47608470  5.31834470 11.38409560
   5.37323367  1.33726170  6.51405218
   5.40913828  9.17725324  1.69928315
   5.37914375  6.82897345  6.46858015
  -3.66085674 11.81554282  1.61499226
   1.53733474  5.17751210  8.19387335
   1.56254024 10.67342905  8.16882442
   8.40016872  1.21336254  3.29670562
   8.44555956  9.28159549 13.05518677
   8.44163988  6.67719488  3.27269971
  10.64555162  0.15737231 13.08584612
   1.54517867  2.79034799 12.97566319
  11.71453842  1.34398114  1.95624379
  -1.88786656  9.34781574 11.69325440
   0.01832667  5.50697935 11.84957385
  -1.75002997  7.01230623  7.99179861
   1.95339334  6.61715402  7.92568965
   6.87198623  1.48101613  6.92592711
   4.90229083 10.89966435 13.11667315
   6.81877455  9.50429574  2.17644926
  -4.79178242 10.64355790 12.72941272
   8.91043173  2.59077882  2.93943256
   4.94511222  5.40914918  6.80478265
   4.83008556  2.92823818  3.14865785
   2.00887803  8.99988980 11.27690844
   0.06084963 10.44536194  7.81423090
   8.65557392  4.98214374  6.59882903
   0.13320930  2.46000994 12.50705116
   2.14566434  1.12994526  1.63783237
   6.94807321  6.50852785  2.80802594
  11.37465622  3.80247590  2.35446590
  -2.29316696 11.80234721 12.03961601
  -2.07437967  4.18865297 12.20302927
  11.07423884  4.34856566  7.54461563
   4.38880297  7.84052756  7.01271129
   4.81721259  0.25429680  7.47424094
   4.31753352  8.18668652 12.34866620
   4.83560414  8.05863263  2.61646372
   4.34026504  0.20591451  2.48889539
  -4.19475044  7.68015388  7.16960405
   2.10943824  3.92082588 12.06242849
   2.52121584  3.92757875  2.33028621
   2.67915537 11.66238867 12.19729973
   9.05671477  7.78288634  2.43441310
   2.09771409 11.71799763  7.16109322
   2.53436037  4.18894031  7.62336965
  -4.40899731  8.19301690 12.33232658
   9.24477686  0.13039768  2.65247860
  -0.07035353  2.79845997  2.10165767
   0.01293588 10.97094759 11.75407891
  -2.19028062  6.59974825 11.72496260
   0.14586165  4.90976409  7.67634793
   2.30003126  9.39462087  7.92785366
   4.64321039  2.60229846  6.84050866
   7.01477525  9.14558727 12.56384839
   4.50193584 10.36582149  1.89798036
   2.46019388  1.60933426 12.75758353
   9.15250132  5.38528190  2.96831649
   6.77756848  7.09028545  6.97743424
   6.95867031  1.01972325  2.90479952
  -2.41077391  9.52848858  7.71813596
   2.47032334  6.46973865 11.71322028
   4.50044882  5.50856187  2.91808055
  11.25418564  1.47380383 12.61687677
  -4.33555539 10.52226547  2.05626105
   9.33407025  2.46453119  6.98143557
  -1.58606981  2.95991213  0.12044206
  -1.56784532 11.00127499  9.82701487
  -1.47396628  4.97136820  9.92169684
   3.77774402  7.72513656  9.79676118
   5.25013531  0.84525050  5.09716320
   5.40014104  8.67315313  0.27296792
  -3.15154716 11.67212624  0.17193354
  10.45185283  3.81408408  5.02186000
   5.38923287  7.04696348  4.92147030
  -3.47889053  8.15690292  9.66223084
   1.53214419  4.92236094  9.74012454
   3.25198846  4.21544918  4.85168902
  10.09437045  0.31089070 14.51060530
   8.51650828  9.01978713 14.55557988
   8.52715612  0.97805011  4.84551448
   1.68862280 11.23687381  9.56276675
   1.56031864  3.27879353 14.40525919
   8.44511442  7.07328802  4.72719271
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79325

 maximum and minimum number of plane-waves per node :      1987     1978

 maximum number of plane-waves:     79325
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45327.70 KBytes
  max/ min on nodes  :       1564.21        974.44


 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    56455. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7005. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      2.9134: real time      2.9266
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          407
 Maximum index for augmentation-charges          498 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.5178: real time      0.5196
    SETDIJ:  cpu time      1.6982: real time      1.7024
    TRIAL :  cpu time      2.8323: real time      2.8421
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.0564: real time      5.0724

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.1009298E+04  (-0.9870431E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3244505 magnetization      -0.0694725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67968.99503545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43929439
  PAW double counting   =     84576.32724095   -92010.25531785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.95536307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29783538 eV

  energy without entropy =    -1009.29783538  energy(sigma->0) =    -1009.29783538


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




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


    TRIAL :  cpu time      2.8878: real time      2.8946
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.8972

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3180992E-04  (-0.3181143E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3244505 magnetization      -0.0694725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67968.99503545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43929439
  PAW double counting   =     84576.32724095   -92010.25531785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.95539488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29786719 eV

  energy without entropy =    -1009.29786719  energy(sigma->0) =    -1009.29786719


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




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


    TRIAL :  cpu time      1.9797: real time      1.9843
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.9808: real time      1.9859

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2350993E-05  (-0.2350552E-05)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3244505 magnetization      -0.0694725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67968.99503545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43929439
  PAW double counting   =     84576.32724095   -92010.25531785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.95539723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29786954 eV

  energy without entropy =    -1009.29786954  energy(sigma->0) =    -1009.29786954


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




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


    TRIAL :  cpu time      1.7462: real time      1.7503
    CORREC:  cpu time      0.0005: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7475: real time      1.7520

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.3756286E-06  (-0.3748958E-06)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3244505 magnetization      -0.0694725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67968.99503545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43929439
  PAW double counting   =     84576.32724095   -92010.25531785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.95539760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29786991 eV

  energy without entropy =    -1009.29786991  energy(sigma->0) =    -1009.29786991


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




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


    TRIAL :  cpu time      1.5841: real time      1.5879
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      1.7377: real time      1.7423

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1392618E-06  (-0.1403158E-06)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3365463 magnetization      -0.0685809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67968.99503545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43929439
  PAW double counting   =     84576.32724095   -92010.25531785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.95539774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29787005 eV

  energy without entropy =    -1009.29787005  energy(sigma->0) =    -1009.29787005


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




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


    POTLOK:  cpu time      0.5026: real time      0.5038
    SETDIJ:  cpu time      1.8004: real time      1.8047
    TRIAL :  cpu time      1.8329: real time      1.8386
    CORREC:  cpu time      2.6367: real time      2.6432
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      6.9216: real time      6.9399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2951284E-03  ( 0.3508001E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3365176 magnetization      -0.0685803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.03157300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50869699
  PAW double counting   =     84576.86314612   -92011.42467160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.35451908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29757493 eV

  energy without entropy =    -1009.29757493  energy(sigma->0) =    -1009.29757493


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




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


    POTLOK:  cpu time      0.4430: real time      0.4441
    SETDIJ:  cpu time      1.7758: real time      1.7799
    TRIAL :  cpu time      1.8504: real time      1.8550
    CORREC:  cpu time      2.6278: real time      2.6340
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      6.8431: real time      6.8601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953180E-05  ( 0.3098393E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3364918 magnetization      -0.0685797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.02642866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50849977
  PAW double counting   =     84576.85723355   -92011.41606411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.36216408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29757788 eV

  energy without entropy =    -1009.29757788  energy(sigma->0) =    -1009.29757788


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




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


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.8402: real time      1.8445
    TRIAL :  cpu time      1.8238: real time      1.8284
    CORREC:  cpu time      2.6592: real time      2.6654
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      6.9127: real time      6.9297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2635672E-05  ( 0.2734333E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3364686 magnetization      -0.0685792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.02179639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50832236
  PAW double counting   =     84576.85191616   -92011.40832648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.36904182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29758051 eV

  energy without entropy =    -1009.29758051  energy(sigma->0) =    -1009.29758051


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




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


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      1.8314: real time      1.8360
    CORREC:  cpu time      2.6584: real time      2.6646
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      6.9465: real time      6.9635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357818E-05  ( 0.2437389E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3364477 magnetization      -0.0685787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.01761851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50816253
  PAW double counting   =     84576.84712688   -92011.40136072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.37523871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29758287 eV

  energy without entropy =    -1009.29758287  energy(sigma->0) =    -1009.29758287


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




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


    POTLOK:  cpu time      0.4745: real time      0.4756
    SETDIJ:  cpu time      1.8083: real time      1.8126
    TRIAL :  cpu time      1.8343: real time      1.8389
    CORREC:  cpu time      2.6653: real time      2.6716
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      6.9374: real time      6.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2113549E-05  ( 0.2178104E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3364288 magnetization      -0.0685783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.01384439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50801833
  PAW double counting   =     84576.84280683   -92011.39508079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.38083062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29758499 eV

  energy without entropy =    -1009.29758499  energy(sigma->0) =    -1009.29758499


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




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


    POTLOK:  cpu time      0.4752: real time      0.4764
    SETDIJ:  cpu time      1.7816: real time      1.7858
    TRIAL :  cpu time      1.8192: real time      1.8238
    CORREC:  cpu time      2.6789: real time      2.6852
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      6.9021: real time      6.9189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898617E-05  ( 0.1949826E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3364117 magnetization      -0.0685780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.01042946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50788801
  PAW double counting   =     84576.83890418   -92011.38941096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.38588430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29758688 eV

  energy without entropy =    -1009.29758688  energy(sigma->0) =    -1009.29758688


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




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


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.7752: real time      1.7794
    TRIAL :  cpu time      1.8023: real time      1.8068
    CORREC:  cpu time      2.6420: real time      2.6482
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      6.8233: real time      6.8399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709122E-05  ( 0.1762660E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363963 magnetization      -0.0685777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.00733446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50777007
  PAW double counting   =     84576.83537321   -92011.38428445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.39045862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29758859 eV

  energy without entropy =    -1009.29758859  energy(sigma->0) =    -1009.29758859


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




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


    POTLOK:  cpu time      0.5093: real time      0.5105
    SETDIJ:  cpu time      1.7687: real time      1.7728
    TRIAL :  cpu time      1.8714: real time      1.8760
    CORREC:  cpu time      2.6375: real time      2.6437
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      6.9506: real time      6.9675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1541470E-05  ( 0.1590962E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363823 magnetization      -0.0685774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.00452465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50766317
  PAW double counting   =     84576.83217351   -92011.37964221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.39460559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759013 eV

  energy without entropy =    -1009.29759013  energy(sigma->0) =    -1009.29759013


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




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


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.7629: real time      1.7670
    TRIAL :  cpu time      1.8103: real time      1.8148
    CORREC:  cpu time      2.6707: real time      2.6770
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      6.8577: real time      6.8745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393229E-05  ( 0.1445506E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363696 magnetization      -0.0685772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67971.00196934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50756611
  PAW double counting   =     84576.82926932   -92011.37543202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.39837123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759153 eV

  energy without entropy =    -1009.29759153  energy(sigma->0) =    -1009.29759153


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




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


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      1.7908: real time      1.7950
    TRIAL :  cpu time      1.8103: real time      1.8148
    CORREC:  cpu time      2.6314: real time      2.6376
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      6.8266: real time      6.8432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261724E-05  ( 0.1316511E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363580 magnetization      -0.0685770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67970.99964130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50747784
  PAW double counting   =     84576.82662896   -92011.37160759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.40179633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759279 eV

  energy without entropy =    -1009.29759279  energy(sigma->0) =    -1009.29759279


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




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


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.7991: real time      1.8033
    TRIAL :  cpu time      1.8312: real time      1.8358
    CORREC:  cpu time      2.6661: real time      2.6724
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      6.8896: real time      6.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145003E-05  ( 0.1213627E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363474 magnetization      -0.0685769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67970.99751636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50739743
  PAW double counting   =     84576.82422433   -92011.36812787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.40491711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759393 eV

  energy without entropy =    -1009.29759393  energy(sigma->0) =    -1009.29759393


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




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


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.7946: real time      1.7988
    TRIAL :  cpu time      1.8479: real time      1.8525
    CORREC:  cpu time      2.8244: real time      2.8311
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      7.0743: real time      7.0914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041059E-05  ( 0.1112854E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363378 magnetization      -0.0685767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67970.99557305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50732404
  PAW double counting   =     84576.82203080   -92011.36495672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.40776570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759498 eV

  energy without entropy =    -1009.29759498  energy(sigma->0) =    -1009.29759498


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




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


    POTLOK:  cpu time      0.4435: real time      0.4445
    SETDIJ:  cpu time      1.8035: real time      1.8077
    TRIAL :  cpu time      1.8575: real time      1.8621
    CORREC:  cpu time      2.6854: real time      2.6968
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      6.9565: real time      6.9783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9487267E-06  ( 0.1034588E-04)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363290 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67970.99379226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50725693
  PAW double counting   =     84576.82002616   -92011.36206167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.41037074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759592 eV

  energy without entropy =    -1009.29759592  energy(sigma->0) =    -1009.29759592


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




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


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      1.8057: real time      1.8107
    TRIAL :  cpu time      1.8093: real time      1.8145
    CORREC:  cpu time      2.6444: real time      2.6518
    EDDIAG:  cpu time      0.4837: real time      0.4850
    CHARGE:  cpu time      0.1462: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3463: real time      7.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8663192E-06  ( 0.9607925E-05)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363210 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.95602745
  Ewald energy   TEWEN  =     -1481.09152340
  -Hartree energ DENC   =    -67970.99215699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50719545
  PAW double counting   =     84576.81819052   -92011.35941370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.41275772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759679 eV

  energy without entropy =    -1009.29759679  energy(sigma->0) =    -1009.29759679


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


  average scaling for gradient   0.3391


 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 -86.7499       2 -53.8344       3 -54.2933       4 -54.1977       5 -53.8100
       6 -51.8267       7 -51.8069       8 -51.9613       9 -52.2845      10-105.9808
      11-105.8493      12-105.3926      13-105.8111      14-105.3145      15-105.9387
      16-104.9461      17-105.6611      18-105.4485      19-105.5181      20-105.6506
      21-105.3672      22-105.2772      23-105.6290      24 -84.8264      25 -85.4885
      26 -85.2274      27 -86.0244      28 -85.3550      29 -85.3316      30 -84.9341
      31 -85.2570      32 -86.0262      33 -85.4305      34 -84.8603      35 -85.2917
      36 -84.9933      37 -85.3740      38-125.2412      39-125.5038      40-126.2333
      41-123.6042      42-125.4196      43-126.8402      44-125.2125      45-125.5047
      46-125.2731      47-125.4638      48-125.4915      49-123.7830      50-123.9838
      51-126.8109      52-124.7308      53-125.5228      54-125.1790      55-126.2647
      56-124.9889      57-125.5522      58-125.3635      59-123.8707      60-125.3807
      61-126.6582      62-123.8182      63-126.1642      64-125.1468      65-123.7296
      66-126.2101      67-123.5974      68-125.3022      69-125.3664      70-126.6601
      71-125.3222      72-125.0364      73-125.4547      74-124.9706      75-125.4964
      76-125.3524      77-125.1259      78-125.9076      79-125.8988      80-125.0238
      81-125.5842      82-125.5895      83-125.4221      84-125.2561      85-125.4332
      86-125.1366      87-125.0433      88-124.9504      89-125.2396      90-125.1997
      91-125.3814      92-125.2460      93-126.5911      94-125.2124      95-123.8511
      96-125.8911      97-125.3893      98-125.2752      99-123.9739     100-126.3352
     101-123.7386     102-126.2886     103-123.8061     104-125.2918     105-125.2504
     106-126.5744     107-125.8907     108-125.3764     109-125.3452
 
 
 
 E-fermi :   1.2035     XC(G=0):  -6.4412     alpha+bet : -5.9160

 Fermi energy:         1.2035406019

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2458      1.00000
      2    -140.1434      1.00000
      3    -139.7809      1.00000
      4    -139.7589      1.00000
      5    -138.2213      1.00000
      6    -137.8960      1.00000
      7    -137.7606      1.00000
      8    -137.7433      1.00000
      9    -114.0231      1.00000
     10    -106.8049      1.00000
     11    -106.7625      1.00000
     12    -106.6727      1.00000
     13    -106.6349      1.00000
     14    -106.4861      1.00000
     15    -106.4739      1.00000
     16    -106.4529      1.00000
     17    -106.3441      1.00000
     18    -106.2726      1.00000
     19    -106.2166      1.00000
     20    -106.1903      1.00000
     21    -106.1378      1.00000
     22    -106.0976      1.00000
     23    -105.7688      1.00000
     24     -94.4943      1.00000
     25     -94.4785      1.00000
     26     -94.4207      1.00000
     27     -94.3961      1.00000
     28     -94.3752      1.00000
     29     -94.3155      1.00000
     30     -94.0238      1.00000
     31     -94.0124      1.00000
     32     -94.0008      1.00000
     33     -93.9902      1.00000
     34     -93.9609      1.00000
     35     -93.9378      1.00000
     36     -92.4700      1.00000
     37     -92.4370      1.00000
     38     -92.4040      1.00000
     39     -92.1432      1.00000
     40     -92.1019      1.00000
     41     -92.0897      1.00000
     42     -92.0151      1.00000
     43     -91.9893      1.00000
     44     -91.9565      1.00000
     45     -91.9545      1.00000
     46     -91.9480      1.00000
     47     -91.9354      1.00000
     48     -69.9522      1.00000
     49     -69.9354      1.00000
     50     -69.8627      1.00000
     51     -66.5446      1.00000
     52     -66.5335      1.00000
     53     -66.5238      1.00000
     54     -66.5035      1.00000
     55     -66.4896      1.00000
     56     -66.4817      1.00000
     57     -66.4130      1.00000
     58     -66.4055      1.00000
     59     -66.3863      1.00000
     60     -66.3747      1.00000
     61     -66.3678      1.00000
     62     -66.3480      1.00000
     63     -66.2396      1.00000
     64     -66.2307      1.00000
     65     -66.2239      1.00000
     66     -66.2042      1.00000
     67     -66.2028      1.00000
     68     -66.1961      1.00000
     69     -66.1789      1.00000
     70     -66.1728      1.00000
     71     -66.1454      1.00000
     72     -66.1041      1.00000
     73     -66.0710      1.00000
     74     -66.0405      1.00000
     75     -66.0240      1.00000
     76     -66.0056      1.00000
     77     -65.9747      1.00000
     78     -65.9733      1.00000
     79     -65.9541      1.00000
     80     -65.9447      1.00000
     81     -65.9236      1.00000
     82     -65.9079      1.00000
     83     -65.8976      1.00000
     84     -65.8884      1.00000
     85     -65.8738      1.00000
     86     -65.8561      1.00000
     87     -65.8315      1.00000
     88     -65.8287      1.00000
     89     -65.7946      1.00000
     90     -65.5350      1.00000
     91     -65.4946      1.00000
     92     -65.4619      1.00000
     93     -25.6077      1.00000
     94     -25.2737      1.00000
     95     -24.9224      1.00000
     96     -24.9030      1.00000
     97     -24.8777      1.00000
     98     -24.8020      1.00000
     99     -24.6608      1.00000
    100     -24.6215      1.00000
    101     -24.5831      1.00000
    102     -24.5149      1.00000
    103     -24.2595      1.00000
    104     -24.2130      1.00000
    105     -24.1389      1.00000
    106     -24.1116      1.00000
    107     -23.8497      1.00000
    108     -23.2937      1.00000
    109     -23.2155      1.00000
    110     -23.1179      1.00000
    111     -23.0989      1.00000
    112     -22.8658      1.00000
    113     -22.8220      1.00000
    114     -22.7925      1.00000
    115     -22.6144      1.00000
    116     -22.6027      1.00000
    117     -22.5364      1.00000
    118     -22.5216      1.00000
    119     -22.5167      1.00000
    120     -22.4654      1.00000
    121     -22.3174      1.00000
    122     -22.2833      1.00000
    123     -22.2627      1.00000
    124     -22.2089      1.00000
    125     -22.1837      1.00000
    126     -22.1803      1.00000
    127     -22.1553      1.00000
    128     -22.0964      1.00000
    129     -22.0873      1.00000
    130     -22.0770      1.00000
    131     -22.0541      1.00000
    132     -22.0201      1.00000
    133     -22.0054      1.00000
    134     -21.9743      1.00000
    135     -21.9623      1.00000
    136     -21.9334      1.00000
    137     -21.9165      1.00000
    138     -21.8915      1.00000
    139     -21.8714      1.00000
    140     -21.8435      1.00000
    141     -21.8318      1.00000
    142     -21.8145      1.00000
    143     -21.7964      1.00000
    144     -21.7691      1.00000
    145     -21.7596      1.00000
    146     -21.7260      1.00000
    147     -21.6915      1.00000
    148     -21.6874      1.00000
    149     -21.6666      1.00000
    150     -21.6452      1.00000
    151     -21.6177      1.00000
    152     -21.5795      1.00000
    153     -21.1122      1.00000
    154     -20.7604      1.00000
    155     -20.6194      1.00000
    156     -20.6110      1.00000
    157     -20.3832      1.00000
    158     -20.1103      1.00000
    159     -20.0496      1.00000
    160     -20.0260      1.00000
    161     -19.9268      1.00000
    162     -19.8974      1.00000
    163     -19.8308      1.00000
    164     -19.7614      1.00000
    165     -14.0311      1.00000
    166     -13.2662      1.00000
    167     -13.2182      1.00000
    168     -13.1316      1.00000
    169     -12.9448      1.00000
    170     -12.5499      1.00000
    171     -12.1555      1.00000
    172     -12.1203      1.00000
    173     -12.0880      1.00000
    174     -12.0367      1.00000
    175     -11.7554      1.00000
    176     -11.7298      1.00000
    177     -11.7021      1.00000
    178     -11.4520      1.00000
    179     -11.3186      1.00000
    180     -10.7703      1.00000
    181     -10.7447      1.00000
    182     -10.7036      1.00000
    183     -10.6665      1.00000
    184     -10.4088      1.00000
    185     -10.2609      1.00000
    186     -10.2067      1.00000
    187     -10.1252      1.00000
    188     -10.1112      1.00000
    189     -10.0549      1.00000
    190      -9.9884      1.00000
    191      -9.8958      1.00000
    192      -9.8484      1.00000
    193      -9.7741      1.00000
    194      -9.7332      1.00000
    195      -9.6356      1.00000
    196      -9.6058      1.00000
    197      -9.5017      1.00000
    198      -9.4548      1.00000
    199      -9.3769      1.00000
    200      -9.3272      1.00000
    201      -9.2797      1.00000
    202      -9.2307      1.00000
    203      -9.0981      1.00000
    204      -9.0771      1.00000
    205      -9.0356      1.00000
    206      -8.9934      1.00000
    207      -8.9174      1.00000
    208      -8.8646      1.00000
    209      -8.8331      1.00000
    210      -8.8245      1.00000
    211      -8.7987      1.00000
    212      -8.7822      1.00000
    213      -8.7486      1.00000
    214      -8.7133      1.00000
    215      -8.6605      1.00000
    216      -8.6285      1.00000
    217      -8.5537      1.00000
    218      -8.5391      1.00000
    219      -8.4777      1.00000
    220      -8.4234      1.00000
    221      -8.3973      1.00000
    222      -8.3004      1.00000
    223      -8.2185      1.00000
    224      -8.1743      1.00000
    225      -7.9223      1.00000
    226      -7.7677      1.00000
    227      -7.6088      1.00000
    228      -7.5246      1.00000
    229      -7.4465      1.00000
    230      -7.4194      1.00000
    231      -7.3715      1.00000
    232      -7.3098      1.00000
    233      -7.1263      1.00000
    234      -7.1089      1.00000
    235      -7.0480      1.00000
    236      -7.0329      1.00000
    237      -6.9817      1.00000
    238      -6.8934      1.00000
    239      -6.8616      1.00000
    240      -6.8016      1.00000
    241      -6.7719      1.00000
    242      -6.7178      1.00000
    243      -6.6541      1.00000
    244      -6.6088      1.00000
    245      -6.5629      1.00000
    246      -6.5552      1.00000
    247      -6.5286      1.00000
    248      -6.5063      1.00000
    249      -6.4632      1.00000
    250      -6.4484      1.00000
    251      -6.4239      1.00000
    252      -6.4156      1.00000
    253      -6.3962      1.00000
    254      -6.3849      1.00000
    255      -6.3612      1.00000
    256      -6.3186      1.00000
    257      -6.3027      1.00000
    258      -6.2673      1.00000
    259      -6.2396      1.00000
    260      -6.2229      1.00000
    261      -6.1810      1.00000
    262      -6.1736      1.00000
    263      -6.1529      1.00000
    264      -6.0620      1.00000
    265      -6.0377      1.00000
    266      -6.0162      1.00000
    267      -5.9230      1.00000
    268      -5.8842      1.00000
    269      -5.8286      1.00000
    270      -5.8074      1.00000
    271      -5.7833      1.00000
    272      -5.7820      1.00000
    273      -5.7401      1.00000
    274      -5.7249      1.00000
    275      -5.6681      1.00000
    276      -5.6452      1.00000
    277      -5.6196      1.00000
    278      -5.6111      1.00000
    279      -5.5306      1.00000
    280      -5.5162      1.00000
    281      -5.4979      1.00000
    282      -5.4411      1.00000
    283      -5.4278      1.00000
    284      -5.4082      1.00000
    285      -5.3674      1.00000
    286      -5.3356      1.00000
    287      -5.3256      1.00000
    288      -5.3015      1.00000
    289      -5.2985      1.00000
    290      -5.2638      1.00000
    291      -5.2587      1.00000
    292      -5.2223      1.00000
    293      -5.1984      1.00000
    294      -5.1770      1.00000
    295      -5.1292      1.00000
    296      -5.1147      1.00000
    297      -5.0973      1.00000
    298      -5.0924      1.00000
    299      -5.0791      1.00000
    300      -5.0684      1.00000
    301      -5.0357      1.00000
    302      -5.0221      1.00000
    303      -5.0092      1.00000
    304      -4.9903      1.00000
    305      -4.9687      1.00000
    306      -4.9606      1.00000
    307      -4.9176      1.00000
    308      -4.9077      1.00000
    309      -4.8773      1.00000
    310      -4.8564      1.00000
    311      -4.8175      1.00000
    312      -4.7516      1.00000
    313      -4.6925      1.00000
    314      -4.6571      1.00000
    315      -4.6339      1.00000
    316      -4.5965      1.00000
    317      -4.5882      1.00000
    318      -4.5382      1.00000
    319      -4.4889      1.00000
    320      -4.4684      1.00000
    321      -4.4259      1.00000
    322      -4.3344      1.00000
    323      -4.3262      1.00000
    324      -4.2923      1.00000
    325      -4.2871      1.00000
    326      -4.2728      1.00000
    327      -4.2520      1.00000
    328      -4.2291      1.00000
    329      -4.2034      1.00000
    330      -4.1905      1.00000
    331      -4.1344      1.00000
    332      -4.1155      1.00000
    333      -4.0959      1.00000
    334      -4.0830      1.00000
    335      -4.0572      1.00000
    336      -4.0307      1.00000
    337      -3.9984      1.00000
    338      -3.9830      1.00000
    339      -3.9713      1.00000
    340      -3.9698      1.00000
    341      -3.9476      1.00000
    342      -3.9347      1.00000
    343      -3.9206      1.00000
    344      -3.9009      1.00000
    345      -3.8697      1.00000
    346      -3.8579      1.00000
    347      -3.8307      1.00000
    348      -3.8216      1.00000
    349      -3.8132      1.00000
    350      -3.7984      1.00000
    351      -3.7695      1.00000
    352      -3.7331      1.00000
    353      -3.7109      1.00000
    354      -3.6944      1.00000
    355      -3.6548      1.00000
    356      -3.6153      1.00000
    357      -3.6086      1.00000
    358      -3.5793      1.00000
    359      -3.5179      1.00000
    360      -3.4516      1.00000
    361      -3.4422      1.00000
    362      -3.4070      1.00000
    363      -3.3526      1.00000
    364      -3.3370      1.00000
    365      -3.3140      1.00000
    366      -3.2784      1.00000
    367      -3.2622      1.00000
    368      -3.2472      1.00000
    369      -3.1783      1.00000
    370      -3.0038      1.00000
    371      -2.8724      1.00000
    372      -2.8629      1.00000
    373      -2.8028      1.00000
    374      -2.7589      1.00000
    375      -2.7344      1.00000
    376      -2.7028      1.00000
    377      -2.6740      1.00000
    378      -2.6252      1.00000
    379      -2.4243      1.00000
    380      -2.3390      1.00000
    381      -0.5685      1.00000
    382      -0.5505      1.00000
    383      -0.4994      1.00000
    384      -0.3478      1.00000
    385      -0.1518      1.00000
    386       2.0666      0.00000
    387       3.4803      0.00000
    388       4.0525      0.00000
    389       4.2084      0.00000
    390       4.5608      0.00000
    391       4.6097      0.00000
    392       4.7087      0.00000
    393       4.7661      0.00000
    394       4.9195      0.00000
    395       5.0989      0.00000
    396       5.1892      0.00000
    397       5.3273      0.00000
    398       5.4284      0.00000
    399       5.4880      0.00000
    400       5.5207      0.00000
    401       5.5585      0.00000
    402       5.5834      0.00000
    403       5.6457      0.00000
    404       5.6503      0.00000
    405       5.7285      0.00000
    406       5.7476      0.00000
    407       5.8870      0.00000
    408       5.9979      0.00000
    409       6.0345      0.00000
    410       6.1091      0.00000
    411       6.2195      0.00000
    412       6.2555      0.00000
    413       6.3351      0.00000
    414       6.3632      0.00000
    415       6.3941      0.00000
    416       6.4373      0.00000
    417       6.5239      0.00000
    418       6.5393      0.00000
    419       6.6093      0.00000
    420       6.6184      0.00000
    421       6.6476      0.00000
    422       6.6599      0.00000
    423       6.7194      0.00000
    424       6.7444      0.00000
    425       6.7941      0.00000
    426       6.8228      0.00000
    427       6.8530      0.00000
    428       6.8831      0.00000
    429       6.8996      0.00000
    430       6.9169      0.00000
    431       6.9308      0.00000
    432       6.9748      0.00000
    433       6.9923      0.00000
    434       7.0207      0.00000
    435       7.0362      0.00000
    436       7.0767      0.00000
    437       7.0999      0.00000
    438       7.1103      0.00000
    439       7.1477      0.00000
    440       7.1694      0.00000
    441       7.1796      0.00000
    442       7.2039      0.00000
    443       7.2489      0.00000
    444       7.2779      0.00000
    445       7.3346      0.00000
    446       7.3537      0.00000
    447       7.3872      0.00000
    448       7.4096      0.00000
    449       7.4938      0.00000
    450       7.5166      0.00000
    451       7.5266      0.00000
    452       7.5482      0.00000
    453       7.5687      0.00000
    454       7.5866      0.00000
    455       7.6304      0.00000
    456       7.6612      0.00000
    457       7.6655      0.00000
    458       7.7033      0.00000
    459       7.7049      0.00000
    460       7.7251      0.00000
    461       7.7329      0.00000
    462       7.7706      0.00000
    463       7.7889      0.00000
    464       7.8067      0.00000
    465       7.8196      0.00000
    466       7.8652      0.00000
    467       7.8808      0.00000
    468       7.9269      0.00000
    469       7.9470      0.00000
    470       7.9667      0.00000
    471       7.9856      0.00000
    472       7.9951      0.00000
    473       8.0355      0.00000
    474       8.0775      0.00000
    475       8.1082      0.00000
    476       8.1314      0.00000
    477       8.1656      0.00000
    478       8.1955      0.00000
    479       8.2175      0.00000
    480       8.2193      0.00000
    481       8.2634      0.00000
    482       8.2707      0.00000
    483       8.3411      0.00000
    484       8.3625      0.00000
    485       8.4038      0.00000
    486       8.4227      0.00000
    487       8.4544      0.00000
    488       8.4805      0.00000
    489       8.5427      0.00000
    490       8.5822      0.00000
    491       8.6114      0.00000
    492       8.6243      0.00000
    493       8.6496      0.00000
    494       8.6810      0.00000
    495       8.7190      0.00000
    496       8.7355      0.00000
    497       8.7397      0.00000
    498       8.7661      0.00000
    499       8.8330      0.00000
    500       8.8494      0.00000
    501       8.9089      0.00000
    502       8.9195      0.00000
    503       8.9495      0.00000
    504       8.9625      0.00000
    505       8.9752      0.00000
    506       9.0368      0.00000
    507       9.0833      0.00000
    508       9.0876      0.00000
    509       9.1314      0.00000
    510       9.1494      0.00000
    511       9.1777      0.00000
    512       9.2331      0.00000
    513       9.2603      0.00000
    514       9.2647      0.00000
    515       9.3208      0.00000
    516       9.3275      0.00000
    517       9.3868      0.00000
    518       9.4067      0.00000
    519       9.4402      0.00000
    520       9.5015      0.00000
 Fermi energy:         1.2035406019

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2458      1.00000
      2    -140.1434      1.00000
      3    -139.7809      1.00000
      4    -139.7591      1.00000
      5    -138.2212      1.00000
      6    -137.8961      1.00000
      7    -137.7606      1.00000
      8    -137.7433      1.00000
      9    -114.1417      1.00000
     10    -106.8049      1.00000
     11    -106.7625      1.00000
     12    -106.6727      1.00000
     13    -106.6349      1.00000
     14    -106.4861      1.00000
     15    -106.4739      1.00000
     16    -106.4528      1.00000
     17    -106.3440      1.00000
     18    -106.2726      1.00000
     19    -106.2166      1.00000
     20    -106.1903      1.00000
     21    -106.1378      1.00000
     22    -106.0977      1.00000
     23    -105.7689      1.00000
     24     -94.4943      1.00000
     25     -94.4786      1.00000
     26     -94.4206      1.00000
     27     -94.3962      1.00000
     28     -94.3753      1.00000
     29     -94.3155      1.00000
     30     -94.0238      1.00000
     31     -94.0124      1.00000
     32     -94.0006      1.00000
     33     -93.9901      1.00000
     34     -93.9609      1.00000
     35     -93.9377      1.00000
     36     -92.4699      1.00000
     37     -92.4366      1.00000
     38     -92.4039      1.00000
     39     -92.1432      1.00000
     40     -92.1018      1.00000
     41     -92.0897      1.00000
     42     -92.0151      1.00000
     43     -91.9892      1.00000
     44     -91.9565      1.00000
     45     -91.9545      1.00000
     46     -91.9478      1.00000
     47     -91.9353      1.00000
     48     -70.1111      1.00000
     49     -70.0780      1.00000
     50     -69.9504      1.00000
     51     -66.5446      1.00000
     52     -66.5335      1.00000
     53     -66.5238      1.00000
     54     -66.5035      1.00000
     55     -66.4896      1.00000
     56     -66.4817      1.00000
     57     -66.4130      1.00000
     58     -66.4055      1.00000
     59     -66.3863      1.00000
     60     -66.3747      1.00000
     61     -66.3678      1.00000
     62     -66.3480      1.00000
     63     -66.2396      1.00000
     64     -66.2307      1.00000
     65     -66.2240      1.00000
     66     -66.2042      1.00000
     67     -66.2028      1.00000
     68     -66.1961      1.00000
     69     -66.1789      1.00000
     70     -66.1728      1.00000
     71     -66.1453      1.00000
     72     -66.1040      1.00000
     73     -66.0710      1.00000
     74     -66.0403      1.00000
     75     -66.0239      1.00000
     76     -66.0056      1.00000
     77     -65.9747      1.00000
     78     -65.9733      1.00000
     79     -65.9541      1.00000
     80     -65.9447      1.00000
     81     -65.9236      1.00000
     82     -65.9079      1.00000
     83     -65.8976      1.00000
     84     -65.8884      1.00000
     85     -65.8738      1.00000
     86     -65.8562      1.00000
     87     -65.8318      1.00000
     88     -65.8287      1.00000
     89     -65.7944      1.00000
     90     -65.5350      1.00000
     91     -65.4947      1.00000
     92     -65.4620      1.00000
     93     -25.6129      1.00000
     94     -25.2784      1.00000
     95     -24.9248      1.00000
     96     -24.9034      1.00000
     97     -24.8790      1.00000
     98     -24.8080      1.00000
     99     -24.6635      1.00000
    100     -24.6219      1.00000
    101     -24.5870      1.00000
    102     -24.5152      1.00000
    103     -24.2596      1.00000
    104     -24.2131      1.00000
    105     -24.1390      1.00000
    106     -24.1117      1.00000
    107     -23.8556      1.00000
    108     -23.3016      1.00000
    109     -23.2209      1.00000
    110     -23.1219      1.00000
    111     -23.0991      1.00000
    112     -22.8744      1.00000
    113     -22.8257      1.00000
    114     -22.7996      1.00000
    115     -22.6173      1.00000
    116     -22.6131      1.00000
    117     -22.5423      1.00000
    118     -22.5228      1.00000
    119     -22.5212      1.00000
    120     -22.4658      1.00000
    121     -22.3203      1.00000
    122     -22.2953      1.00000
    123     -22.2641      1.00000
    124     -22.2090      1.00000
    125     -22.1878      1.00000
    126     -22.1805      1.00000
    127     -22.1608      1.00000
    128     -22.1002      1.00000
    129     -22.0889      1.00000
    130     -22.0821      1.00000
    131     -22.0569      1.00000
    132     -22.0209      1.00000
    133     -22.0061      1.00000
    134     -21.9791      1.00000
    135     -21.9624      1.00000
    136     -21.9344      1.00000
    137     -21.9192      1.00000
    138     -21.8944      1.00000
    139     -21.8726      1.00000
    140     -21.8482      1.00000
    141     -21.8331      1.00000
    142     -21.8151      1.00000
    143     -21.7966      1.00000
    144     -21.7693      1.00000
    145     -21.7601      1.00000
    146     -21.7261      1.00000
    147     -21.6916      1.00000
    148     -21.6874      1.00000
    149     -21.6668      1.00000
    150     -21.6455      1.00000
    151     -21.6179      1.00000
    152     -21.5797      1.00000
    153     -21.1835      1.00000
    154     -20.7605      1.00000
    155     -20.6335      1.00000
    156     -20.6132      1.00000
    157     -20.4206      1.00000
    158     -20.1163      1.00000
    159     -20.0496      1.00000
    160     -20.0260      1.00000
    161     -19.9450      1.00000
    162     -19.8995      1.00000
    163     -19.8420      1.00000
    164     -19.7625      1.00000
    165     -14.0342      1.00000
    166     -13.2678      1.00000
    167     -13.2196      1.00000
    168     -13.1337      1.00000
    169     -12.9490      1.00000
    170     -12.5522      1.00000
    171     -12.1578      1.00000
    172     -12.1222      1.00000
    173     -12.0882      1.00000
    174     -12.0377      1.00000
    175     -11.7574      1.00000
    176     -11.7302      1.00000
    177     -11.7030      1.00000
    178     -11.4527      1.00000
    179     -11.3189      1.00000
    180     -10.7729      1.00000
    181     -10.7464      1.00000
    182     -10.7062      1.00000
    183     -10.6690      1.00000
    184     -10.4115      1.00000
    185     -10.2635      1.00000
    186     -10.2102      1.00000
    187     -10.1266      1.00000
    188     -10.1136      1.00000
    189     -10.0562      1.00000
    190      -9.9903      1.00000
    191      -9.8975      1.00000
    192      -9.8503      1.00000
    193      -9.7767      1.00000
    194      -9.7354      1.00000
    195      -9.6387      1.00000
    196      -9.6069      1.00000
    197      -9.5036      1.00000
    198      -9.4562      1.00000
    199      -9.3801      1.00000
    200      -9.3293      1.00000
    201      -9.2832      1.00000
    202      -9.2325      1.00000
    203      -9.1011      1.00000
    204      -9.0780      1.00000
    205      -9.0368      1.00000
    206      -8.9954      1.00000
    207      -8.9182      1.00000
    208      -8.8659      1.00000
    209      -8.8336      1.00000
    210      -8.8256      1.00000
    211      -8.7994      1.00000
    212      -8.7836      1.00000
    213      -8.7506      1.00000
    214      -8.7147      1.00000
    215      -8.6619      1.00000
    216      -8.6298      1.00000
    217      -8.5544      1.00000
    218      -8.5415      1.00000
    219      -8.4786      1.00000
    220      -8.4240      1.00000
    221      -8.3977      1.00000
    222      -8.3020      1.00000
    223      -8.2187      1.00000
    224      -8.1755      1.00000
    225      -7.9367      1.00000
    226      -7.7889      1.00000
    227      -7.6093      1.00000
    228      -7.5350      1.00000
    229      -7.4490      1.00000
    230      -7.4248      1.00000
    231      -7.3793      1.00000
    232      -7.3207      1.00000
    233      -7.1290      1.00000
    234      -7.1132      1.00000
    235      -7.0597      1.00000
    236      -7.0368      1.00000
    237      -6.9864      1.00000
    238      -6.9034      1.00000
    239      -6.8753      1.00000
    240      -6.8050      1.00000
    241      -6.7849      1.00000
    242      -6.7231      1.00000
    243      -6.6567      1.00000
    244      -6.6115      1.00000
    245      -6.5714      1.00000
    246      -6.5597      1.00000
    247      -6.5330      1.00000
    248      -6.5124      1.00000
    249      -6.4656      1.00000
    250      -6.4517      1.00000
    251      -6.4289      1.00000
    252      -6.4185      1.00000
    253      -6.4024      1.00000
    254      -6.3871      1.00000
    255      -6.3648      1.00000
    256      -6.3203      1.00000
    257      -6.3089      1.00000
    258      -6.2745      1.00000
    259      -6.2445      1.00000
    260      -6.2274      1.00000
    261      -6.1861      1.00000
    262      -6.1758      1.00000
    263      -6.1581      1.00000
    264      -6.0710      1.00000
    265      -6.0390      1.00000
    266      -6.0189      1.00000
    267      -5.9288      1.00000
    268      -5.8969      1.00000
    269      -5.8321      1.00000
    270      -5.8110      1.00000
    271      -5.7888      1.00000
    272      -5.7859      1.00000
    273      -5.7479      1.00000
    274      -5.7280      1.00000
    275      -5.7089      1.00000
    276      -5.6696      1.00000
    277      -5.6364      1.00000
    278      -5.6227      1.00000
    279      -5.5403      1.00000
    280      -5.5249      1.00000
    281      -5.5018      1.00000
    282      -5.4474      1.00000
    283      -5.4296      1.00000
    284      -5.4114      1.00000
    285      -5.3694      1.00000
    286      -5.3389      1.00000
    287      -5.3277      1.00000
    288      -5.3082      1.00000
    289      -5.3040      1.00000
    290      -5.2678      1.00000
    291      -5.2606      1.00000
    292      -5.2231      1.00000
    293      -5.2004      1.00000
    294      -5.1796      1.00000
    295      -5.1299      1.00000
    296      -5.1177      1.00000
    297      -5.1079      1.00000
    298      -5.0940      1.00000
    299      -5.0814      1.00000
    300      -5.0710      1.00000
    301      -5.0369      1.00000
    302      -5.0253      1.00000
    303      -5.0142      1.00000
    304      -4.9907      1.00000
    305      -4.9698      1.00000
    306      -4.9675      1.00000
    307      -4.9195      1.00000
    308      -4.9086      1.00000
    309      -4.8809      1.00000
    310      -4.8615      1.00000
    311      -4.8196      1.00000
    312      -4.7603      1.00000
    313      -4.6944      1.00000
    314      -4.6592      1.00000
    315      -4.6372      1.00000
    316      -4.6010      1.00000
    317      -4.5973      1.00000
    318      -4.5442      1.00000
    319      -4.5064      1.00000
    320      -4.4779      1.00000
    321      -4.4404      1.00000
    322      -4.3365      1.00000
    323      -4.3355      1.00000
    324      -4.2962      1.00000
    325      -4.2927      1.00000
    326      -4.2797      1.00000
    327      -4.2589      1.00000
    328      -4.2362      1.00000
    329      -4.2104      1.00000
    330      -4.1918      1.00000
    331      -4.1373      1.00000
    332      -4.1235      1.00000
    333      -4.1067      1.00000
    334      -4.0940      1.00000
    335      -4.0628      1.00000
    336      -4.0361      1.00000
    337      -4.0005      1.00000
    338      -3.9864      1.00000
    339      -3.9759      1.00000
    340      -3.9720      1.00000
    341      -3.9522      1.00000
    342      -3.9407      1.00000
    343      -3.9252      1.00000
    344      -3.9058      1.00000
    345      -3.8747      1.00000
    346      -3.8647      1.00000
    347      -3.8340      1.00000
    348      -3.8273      1.00000
    349      -3.8185      1.00000
    350      -3.8049      1.00000
    351      -3.7701      1.00000
    352      -3.7344      1.00000
    353      -3.7143      1.00000
    354      -3.6961      1.00000
    355      -3.6574      1.00000
    356      -3.6204      1.00000
    357      -3.6152      1.00000
    358      -3.5800      1.00000
    359      -3.5216      1.00000
    360      -3.4546      1.00000
    361      -3.4462      1.00000
    362      -3.4083      1.00000
    363      -3.3533      1.00000
    364      -3.3488      1.00000
    365      -3.3154      1.00000
    366      -3.2800      1.00000
    367      -3.2636      1.00000
    368      -3.2495      1.00000
    369      -3.1798      1.00000
    370      -3.0159      1.00000
    371      -2.8754      1.00000
    372      -2.8712      1.00000
    373      -2.8036      1.00000
    374      -2.7692      1.00000
    375      -2.7425      1.00000
    376      -2.7163      1.00000
    377      -2.6800      1.00000
    378      -2.6254      1.00000
    379      -2.4534      1.00000
    380      -2.3406      1.00000
    381      -0.7918      1.00000
    382      -0.7163      1.00000
    383      -0.6785      1.00000
    384      -0.5406      1.00000
    385      -0.5064      1.00000
    386       0.6749      1.00000
    387       3.4351      0.00000
    388       3.8307      0.00000
    389       4.0910      0.00000
    390       4.4565      0.00000
    391       4.5512      0.00000
    392       4.6836      0.00000
    393       4.7372      0.00000
    394       4.8727      0.00000
    395       5.0775      0.00000
    396       5.1030      0.00000
    397       5.2322      0.00000
    398       5.3998      0.00000
    399       5.4651      0.00000
    400       5.5036      0.00000
    401       5.5359      0.00000
    402       5.5735      0.00000
    403       5.6355      0.00000
    404       5.6415      0.00000
    405       5.7168      0.00000
    406       5.7265      0.00000
    407       5.8381      0.00000
    408       5.8654      0.00000
    409       5.9956      0.00000
    410       6.1006      0.00000
    411       6.1868      0.00000
    412       6.2091      0.00000
    413       6.3228      0.00000
    414       6.3550      0.00000
    415       6.3848      0.00000
    416       6.4139      0.00000
    417       6.5016      0.00000
    418       6.5317      0.00000
    419       6.5977      0.00000
    420       6.6063      0.00000
    421       6.6245      0.00000
    422       6.6479      0.00000
    423       6.7035      0.00000
    424       6.7345      0.00000
    425       6.7878      0.00000
    426       6.8170      0.00000
    427       6.8448      0.00000
    428       6.8759      0.00000
    429       6.8922      0.00000
    430       6.9113      0.00000
    431       6.9251      0.00000
    432       6.9700      0.00000
    433       6.9878      0.00000
    434       7.0159      0.00000
    435       7.0318      0.00000
    436       7.0682      0.00000
    437       7.0919      0.00000
    438       7.1025      0.00000
    439       7.1406      0.00000
    440       7.1632      0.00000
    441       7.1761      0.00000
    442       7.1972      0.00000
    443       7.2391      0.00000
    444       7.2726      0.00000
    445       7.3292      0.00000
    446       7.3478      0.00000
    447       7.3817      0.00000
    448       7.4051      0.00000
    449       7.4825      0.00000
    450       7.5067      0.00000
    451       7.5208      0.00000
    452       7.5431      0.00000
    453       7.5531      0.00000
    454       7.5713      0.00000
    455       7.6229      0.00000
    456       7.6500      0.00000
    457       7.6536      0.00000
    458       7.6915      0.00000
    459       7.6985      0.00000
    460       7.7153      0.00000
    461       7.7260      0.00000
    462       7.7644      0.00000
    463       7.7834      0.00000
    464       7.7986      0.00000
    465       7.8126      0.00000
    466       7.8591      0.00000
    467       7.8753      0.00000
    468       7.9201      0.00000
    469       7.9343      0.00000
    470       7.9600      0.00000
    471       7.9785      0.00000
    472       7.9861      0.00000
    473       8.0228      0.00000
    474       8.0643      0.00000
    475       8.1014      0.00000
    476       8.1255      0.00000
    477       8.1589      0.00000
    478       8.1864      0.00000
    479       8.2117      0.00000
    480       8.2148      0.00000
    481       8.2584      0.00000
    482       8.2660      0.00000
    483       8.3320      0.00000
    484       8.3581      0.00000
    485       8.3875      0.00000
    486       8.4162      0.00000
    487       8.4480      0.00000
    488       8.4707      0.00000
    489       8.5332      0.00000
    490       8.5718      0.00000
    491       8.6014      0.00000
    492       8.6184      0.00000
    493       8.6422      0.00000
    494       8.6762      0.00000
    495       8.7143      0.00000
    496       8.7292      0.00000
    497       8.7325      0.00000
    498       8.7579      0.00000
    499       8.8277      0.00000
    500       8.8427      0.00000
    501       8.9010      0.00000
    502       8.9145      0.00000
    503       8.9384      0.00000
    504       8.9586      0.00000
    505       8.9716      0.00000
    506       9.0259      0.00000
    507       9.0772      0.00000
    508       9.0835      0.00000
    509       9.1135      0.00000
    510       9.1414      0.00000
    511       9.1637      0.00000
    512       9.2276      0.00000
    513       9.2374      0.00000
    514       9.2599      0.00000
    515       9.3060      0.00000
    516       9.3220      0.00000
    517       9.3811      0.00000
    518       9.4027      0.00000
    519       9.4334      0.00000
    520       9.4969      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
-79.874  16.058 -16.320   0.010   0.022   0.036   0.010   0.021
 16.058   3.748  -6.507  -0.000  -0.003  -0.007  -0.001  -0.003
-16.320  -6.507  15.847   0.022   0.034   0.038   0.012   0.021
  0.010  -0.000   0.022 -73.289   0.005   0.014 -63.906   0.010
  0.022  -0.003   0.034   0.005 -73.236  -0.007   0.010 -63.855
  0.036  -0.007   0.038   0.014  -0.007 -73.266   0.018   0.003
  0.010  -0.001   0.012 -63.906   0.010   0.018 -55.775   0.013
  0.021  -0.003   0.021   0.010 -63.855   0.003   0.013 -55.727
  0.033  -0.007   0.021   0.018   0.003 -63.877   0.020   0.009
  0.010  -0.001  -0.027   8.557  -0.052  -0.057   5.006  -0.059
  0.019  -0.001  -0.032  -0.052   8.522  -0.087  -0.059   4.965
  0.036   0.003  -0.046  -0.057  -0.087   8.486  -0.065  -0.097
  0.019   0.031  -0.039   0.015   0.010   0.009   0.011   0.009
  0.010   0.028  -0.034   0.000   0.001   0.010  -0.002  -0.001
  0.025   0.001  -0.007   0.004  -0.003  -0.005   0.004  -0.005
  0.001   0.045  -0.052   0.010   0.022   0.013   0.009   0.017
  0.015   0.019  -0.026   0.015   0.006   0.015   0.015   0.006
  0.034  -0.015  -0.071  -0.015  -0.008  -0.005  -0.015  -0.005
  0.035  -0.014  -0.063  -0.002  -0.004  -0.008  -0.003  -0.003
 -0.019   0.001   0.005  -0.004  -0.003   0.005  -0.002  -0.004
  0.070  -0.024  -0.109  -0.008  -0.022  -0.010  -0.005  -0.019
  0.018  -0.009  -0.041  -0.008  -0.004  -0.016  -0.005  -0.003
 -0.084  -0.042   0.023   0.036   0.009   0.018   0.034   0.008
 -0.078  -0.037   0.019   0.026   0.023   0.009   0.025   0.022
  0.007  -0.003   0.003  -0.005   0.029  -0.016  -0.005   0.028
 -0.134  -0.059   0.033   0.009   0.044   0.033   0.008   0.042
 -0.051  -0.026   0.013  -0.013   0.003   0.037  -0.014   0.003
  0.004   0.002  -0.001   0.018   0.011   0.030   0.014   0.008
  0.002   0.002   0.009   0.026   0.031   0.030   0.018   0.022
 -0.001   0.001   0.006   0.010   0.021   0.002   0.008   0.015
 -0.002  -0.001   0.001  -0.013  -0.002  -0.022  -0.010  -0.000
  0.000   0.001   0.006   0.002   0.029   0.009   0.001   0.020
  0.002   0.002   0.002  -0.004   0.018   0.026  -0.003   0.013
 -0.000   0.000   0.001  -0.014  -0.000   0.012  -0.011  -0.000
 -0.010  -0.001  -0.003  -0.035  -0.033  -0.060  -0.038  -0.031
 -0.006   0.006  -0.002  -0.039  -0.068  -0.068  -0.046  -0.071
  0.000   0.004  -0.000  -0.027  -0.035  -0.015  -0.026  -0.040
  0.005  -0.000   0.003   0.022   0.005   0.034   0.025   0.005
 -0.002   0.004  -0.001  -0.015  -0.039  -0.036  -0.012  -0.049
 -0.005   0.001  -0.002  -0.012  -0.039  -0.039  -0.006  -0.040
  0.000   0.000   0.000   0.013  -0.000  -0.017   0.020   0.000
 pseudopotential strength for first ion, spin component:           2
-79.906  16.094 -16.319   0.001   0.005   0.016  -0.000   0.003
 16.094   3.727  -6.571   0.004   0.006   0.004   0.005   0.007
-16.319  -6.571  15.463  -0.004  -0.006  -0.004   0.001   0.000
  0.001   0.004  -0.004 -73.416   0.020   0.036 -64.006   0.018
  0.005   0.006  -0.006   0.020 -73.305  -0.010   0.018 -63.912
  0.016   0.004  -0.004   0.036  -0.010 -73.338   0.032  -0.007
 -0.000   0.005   0.001 -64.006   0.018   0.032 -55.855   0.016
  0.003   0.007   0.000   0.018 -63.912  -0.007   0.016 -55.776
  0.014   0.005  -0.002   0.032  -0.007 -63.939   0.028  -0.004
 -0.020  -0.011   0.035   8.473   0.002   0.010   4.921  -0.004
 -0.029  -0.016   0.048   0.002   8.529  -0.016  -0.004   4.968
 -0.015  -0.015   0.028   0.010  -0.016   8.510   0.003  -0.022
  0.042  -0.002   0.025   0.009  -0.002  -0.004   0.009  -0.000
  0.025   0.001   0.018  -0.006  -0.007  -0.002  -0.003  -0.005
  0.044  -0.009   0.011   0.001  -0.004  -0.007   0.001  -0.003
 -0.006   0.009   0.023  -0.002   0.005  -0.006  -0.000   0.007
  0.043  -0.007   0.023   0.006  -0.000   0.008   0.006   0.001
 -0.018   0.008  -0.054   0.001   0.010   0.019   0.001   0.007
 -0.003   0.005  -0.047   0.012   0.013   0.010   0.012   0.012
 -0.043   0.007   0.004  -0.002   0.005   0.004  -0.003   0.008
  0.036   0.003  -0.075   0.010   0.009   0.023   0.007   0.007
 -0.030   0.008  -0.031   0.001   0.006   0.001  -0.002   0.004
  0.001  -0.022   0.014  -0.013  -0.014  -0.032  -0.014  -0.014
 -0.011  -0.020   0.012  -0.020  -0.019  -0.014  -0.021  -0.019
  0.037  -0.001   0.005   0.006  -0.014   0.002   0.006  -0.014
 -0.051  -0.031   0.011  -0.014  -0.023  -0.039  -0.014  -0.024
  0.020  -0.013   0.009  -0.003  -0.009  -0.014  -0.003  -0.009
  0.007   0.001  -0.020   0.003  -0.003   0.005   0.002  -0.002
  0.007   0.000  -0.022   0.005   0.002   0.001   0.002   0.001
  0.001  -0.000  -0.005   0.002   0.004  -0.004   0.002   0.003
 -0.005  -0.001   0.014  -0.004   0.004  -0.004  -0.003   0.004
  0.003  -0.000  -0.009  -0.004   0.005  -0.001  -0.003   0.002
  0.005   0.001  -0.014  -0.008   0.002   0.004  -0.006   0.001
 -0.000   0.000   0.000  -0.009  -0.000   0.004  -0.006  -0.000
 -0.009  -0.010  -0.000  -0.012   0.018  -0.007  -0.012   0.015
 -0.004  -0.009  -0.004   0.003   0.006   0.014  -0.001   0.002
  0.001  -0.001  -0.002  -0.018  -0.008   0.019  -0.015  -0.009
  0.004   0.007   0.002   0.008  -0.033  -0.004   0.009  -0.028
 -0.001  -0.004  -0.002   0.019   0.002   0.002   0.017  -0.003
 -0.005  -0.006  -0.000   0.032  -0.005   0.004   0.029  -0.005
 -0.001  -0.000   0.002   0.033   0.001  -0.021   0.030   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.220  -0.001   0.088   0.115   0.009  -0.095  -0.124  -0.010   0.004   0.005   0.002  -0.163  -0.145  -0.014  -0.225
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.088  -0.002   2.304   0.275   0.320  -0.339  -0.294  -0.342   0.011   0.008   0.009   0.018   0.033  -0.024   0.034
  0.001   0.115  -0.002   0.275   2.444   0.409  -0.294  -0.489  -0.437   0.008   0.015   0.011   0.022   0.022   0.004   0.037
  0.001   0.009  -0.002   0.320   0.409   2.611  -0.342  -0.437  -0.667   0.009   0.011   0.019   0.094   0.033  -0.010   0.096
 -0.000  -0.095   0.001  -0.339  -0.294  -0.342   0.382   0.314   0.366  -0.010  -0.008  -0.010  -0.019  -0.036   0.026  -0.037
 -0.001  -0.124   0.002  -0.294  -0.489  -0.437   0.314   0.540   0.466  -0.008  -0.014  -0.012  -0.025  -0.024  -0.004  -0.040
 -0.001  -0.010   0.002  -0.342  -0.437  -0.667   0.366   0.466   0.732  -0.010  -0.012  -0.019  -0.102  -0.036   0.011  -0.105
 -0.000   0.004  -0.000   0.011   0.008   0.009  -0.010  -0.008  -0.010   0.000   0.000   0.000   0.000   0.000  -0.000   0.001
 -0.001   0.005  -0.000   0.008   0.015   0.011  -0.008  -0.014  -0.012   0.000   0.000   0.000   0.001   0.000  -0.001   0.001
 -0.000   0.002  -0.000   0.009   0.011   0.019  -0.010  -0.012  -0.019   0.000   0.000   0.001   0.003   0.001   0.000   0.003
 -0.001  -0.163   0.000   0.018   0.022   0.094  -0.019  -0.025  -0.102   0.000   0.001   0.003   1.962  -0.030  -0.010  -0.042
 -0.001  -0.145   0.000   0.033   0.022   0.033  -0.036  -0.024  -0.036   0.000   0.000   0.001  -0.030   1.978  -0.003  -0.034
 -0.000  -0.014  -0.000  -0.024   0.004  -0.010   0.026  -0.004   0.011  -0.000  -0.001   0.000  -0.010  -0.003   2.001  -0.005
 -0.001  -0.225   0.000   0.034   0.037   0.096  -0.037  -0.040  -0.105   0.001   0.001   0.003  -0.042  -0.034  -0.005   1.949
 -0.000  -0.097   0.000   0.044   0.025   0.020  -0.048  -0.028  -0.021   0.002   0.001   0.000  -0.024  -0.016  -0.008  -0.028
 -0.000   0.014   0.000  -0.024  -0.022  -0.034   0.027   0.024   0.037  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.002
 -0.000   0.013   0.000  -0.020  -0.022  -0.023   0.022   0.024   0.024  -0.001  -0.001  -0.001   0.002  -0.010  -0.001   0.002
  0.000  -0.008  -0.000   0.003  -0.006   0.005  -0.003   0.007  -0.006   0.000  -0.000   0.000   0.004  -0.001  -0.014  -0.001
 -0.001   0.025   0.000  -0.023  -0.038  -0.046   0.025   0.042   0.050  -0.001  -0.001  -0.001   0.002   0.002  -0.001  -0.010
 -0.000   0.004   0.000  -0.009  -0.014  -0.023   0.010   0.016   0.026  -0.000  -0.000  -0.001   0.003   0.002   0.003   0.001
 -0.000   0.002   0.000  -0.004  -0.003  -0.005   0.004   0.003   0.005  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.002   0.000  -0.003  -0.003  -0.003   0.003   0.003   0.003  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.001  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.007   0.004   0.006   0.007  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.002   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.002   0.000  -0.011  -0.011  -0.018   0.010   0.010   0.015  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.001
 -0.001   0.005   0.000  -0.019  -0.021  -0.024   0.015   0.018   0.021  -0.000  -0.000  -0.001   0.003   0.003   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.009  -0.002   0.002   0.006   0.003  -0.000  -0.000  -0.000  -0.001   0.004   0.001  -0.001
  0.001  -0.003  -0.000   0.011   0.012   0.019  -0.010  -0.011  -0.016   0.000   0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000   0.002   0.000  -0.003  -0.017  -0.005   0.003   0.011   0.005  -0.000  -0.000  -0.000   0.002  -0.001   0.002   0.003
 -0.001   0.003   0.000  -0.004  -0.012  -0.018   0.006   0.011   0.014  -0.000  -0.000  -0.000   0.002  -0.002   0.000   0.004
  0.000  -0.000  -0.000   0.005   0.000  -0.003  -0.003  -0.000   0.002   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.001  -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  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.626   0.001  -0.272  -0.349  -0.341   0.297   0.381   0.372  -0.008  -0.011  -0.010  -0.134  -0.112  -0.031  -0.171
  0.000   0.001  -0.000   0.001   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000  -0.272   0.001  -0.116  -0.126  -0.127   0.124   0.141   0.142  -0.004  -0.004  -0.004  -0.078  -0.078   0.015  -0.042
 -0.001  -0.349   0.001  -0.126  -0.176  -0.162   0.141   0.194   0.181  -0.004  -0.005  -0.005  -0.045  -0.068  -0.060  -0.100
 -0.001  -0.341   0.001  -0.127  -0.162  -0.180   0.142   0.181   0.199  -0.004  -0.005  -0.005  -0.085  -0.039   0.014  -0.110
  0.000   0.297  -0.001   0.124   0.141   0.142  -0.131  -0.157  -0.159   0.004   0.005   0.005   0.085   0.085  -0.016   0.046
  0.001   0.381  -0.001   0.141   0.194   0.181  -0.157  -0.213  -0.202   0.005   0.006   0.006   0.049   0.074   0.065   0.109
  0.001   0.372  -0.001   0.142   0.181   0.199  -0.159  -0.202  -0.220   0.005   0.006   0.006   0.093   0.042  -0.015   0.120
 -0.000  -0.008   0.000  -0.004  -0.004  -0.004   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.003  -0.003   0.001  -0.001
 -0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.002  -0.003  -0.002  -0.004
 -0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.001   0.001  -0.004
 -0.000  -0.134   0.001  -0.078  -0.045  -0.085   0.085   0.049   0.093  -0.003  -0.002  -0.003  -0.021  -0.021  -0.008  -0.032
 -0.000  -0.112   0.001  -0.078  -0.068  -0.039   0.085   0.074   0.042  -0.003  -0.003  -0.001  -0.021  -0.014  -0.006  -0.029
 -0.000  -0.031   0.000   0.015  -0.060   0.014  -0.016   0.065  -0.015   0.001  -0.002   0.001  -0.008  -0.006   0.004  -0.008
 -0.001  -0.171   0.001  -0.042  -0.100  -0.110   0.046   0.109   0.120  -0.001  -0.004  -0.004  -0.032  -0.029  -0.008  -0.037
 -0.000  -0.096   0.001   0.008  -0.036  -0.080  -0.009   0.039   0.087   0.000  -0.001  -0.003  -0.017  -0.017  -0.004  -0.022
 -0.000   0.011  -0.000   0.004   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000  -0.003   0.001   0.004   0.004
 -0.000   0.008  -0.000   0.004   0.004   0.004  -0.004  -0.004  -0.004   0.000   0.000   0.000   0.000  -0.003   0.000   0.003
 -0.000   0.003  -0.000   0.002   0.003   0.002  -0.002  -0.003  -0.002   0.000   0.000   0.000   0.004   0.000  -0.008  -0.000
 -0.000   0.013  -0.000   0.004   0.006   0.006  -0.005  -0.006  -0.006   0.000   0.000   0.000   0.003   0.003  -0.000  -0.002
 -0.000   0.010  -0.000   0.003   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.005   0.002   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   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.001   0.005  -0.000   0.000   0.003   0.000  -0.003  -0.003  -0.003   0.000   0.000   0.000   0.006   0.001  -0.001   0.002
  0.001   0.006  -0.000  -0.000   0.001   0.002  -0.003  -0.004  -0.004   0.000   0.000   0.000   0.006   0.006   0.000   0.005
  0.000  -0.000   0.000  -0.001  -0.002   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.005   0.004   0.001
 -0.001  -0.005   0.000  -0.001  -0.004  -0.001   0.003   0.003   0.003  -0.000  -0.000  -0.000  -0.002  -0.003   0.005  -0.005
  0.001   0.002  -0.000   0.002  -0.002   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.001   0.001   0.005   0.006
  0.001   0.004  -0.000   0.004   0.000  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.001  -0.002   0.000   0.006
 -0.000   0.000  -0.000   0.003   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2587: real time      0.2595
    STRESS:  cpu time      2.7974: real time      2.8056
    FORCOR:  cpu time      0.4109: real time      0.4124
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.95603   962.95603   962.95603
  Ewald     227.36917  1994.28892 -3703.08830  1668.04383  -704.20054  1783.24799
  Hartree 23317.95215 24908.46371 19744.57480  1503.26698  -691.26448  1626.23056
  E(xc)   -4580.97570 -4581.11919 -4580.17174     0.35838    -0.15146     0.23786
  Local  -38899.69965-42262.44055-31401.11796 -3169.71630  1402.36037 -3402.73049
  n-local   427.92466   433.39757   419.88179    -3.68777     8.64254     1.23806
  augment  3760.49200  3760.89959  3762.92999     0.24710    -1.06521    -1.06611
  Kinetic 14785.59827 14785.05387 14795.47921     1.47519   -14.32438    -7.18103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.61693     1.49994     1.44381    -0.01260    -0.00315    -0.02315
  in kB       1.08982     1.01097     0.97314    -0.00849    -0.00212    -0.01560
  external pressure =        1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2377.10
      direct lattice vectors                 reciprocal lattice vectors
    13.731877378  0.061975906  0.030252656     0.072635244  0.041866686 -0.000429544
    -6.816564470 11.826684388  0.049483699    -0.000379544  0.084337876 -0.000497839
     0.036569070  0.086344927 14.599625000    -0.000149225 -0.000372607  0.068497487

  length of vectors
    13.732050559 13.650584728 14.599926126     0.083838432  0.084340200  0.068498663


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.388E+03 0.127E+03 0.579E+02   -.390E+03 -.131E+03 -.635E+02   0.241E+01 0.408E+01 0.565E+01
   -.199E+03 0.156E+03 -.210E+03   0.202E+03 -.150E+03 0.212E+03   -.349E+01 -.593E+01 -.170E+01
   -.338E+03 0.382E+03 -.212E+03   0.342E+03 -.376E+03 0.214E+03   -.446E+01 -.588E+01 -.165E+01
   0.258E+03 -.124E+03 0.100E+03   -.263E+03 0.117E+03 -.103E+03   0.531E+01 0.729E+01 0.227E+01
   0.291E+03 -.272E+03 0.303E+03   -.296E+03 0.266E+03 -.306E+03   0.445E+01 0.614E+01 0.226E+01
   0.234E+03 -.178E+03 0.182E+03   -.235E+03 0.170E+03 -.180E+03   0.149E+01 0.762E+01 -.272E+01
   0.413E+03 -.112E+03 0.312E+03   -.417E+03 0.106E+03 -.311E+03   0.336E+01 0.621E+01 -.113E+01
   -.283E+03 0.937E+02 -.266E+03   0.286E+03 -.882E+02 0.264E+03   -.306E+01 -.558E+01 0.230E+01
   -.586E+03 0.165E+03 -.363E+03   0.592E+03 -.160E+03 0.361E+03   -.605E+01 -.501E+01 0.280E+01
   -.179E+03 -.132E+03 0.111E+03   0.178E+03 0.130E+03 -.111E+03   0.653E+00 0.139E+01 -.862E+00
   0.263E+03 -.408E+02 0.145E+03   -.263E+03 0.403E+02 -.144E+03   -.278E+00 0.486E+00 -.988E+00
   -.522E+02 0.185E+03 0.143E+03   0.484E+02 -.188E+03 -.146E+03   0.385E+01 0.313E+01 0.338E+01
   -.284E+03 0.776E+01 -.103E+03   0.284E+03 -.713E+01 0.102E+03   0.287E+00 -.630E+00 0.119E+01
   0.828E+02 -.168E+03 -.940E+02   -.791E+02 0.173E+03 0.979E+02   -.361E+01 -.501E+01 -.388E+01
   0.167E+03 0.159E+03 -.709E+02   -.166E+03 -.157E+03 0.704E+02   -.311E+00 -.151E+01 0.514E+00
   -.116E+03 0.277E+03 0.148E+03   0.110E+03 -.273E+03 -.150E+03   0.532E+01 -.400E+01 0.183E+01
   -.180E+03 -.191E+03 0.206E+03   0.184E+03 0.188E+03 -.198E+03   -.402E+01 0.309E+01 -.798E+01
   -.395E+03 -.143E+03 0.405E+03   0.398E+03 0.141E+03 -.399E+03   -.315E+01 0.137E+01 -.616E+01
   0.681E+02 0.421E+03 0.294E+03   -.709E+02 -.413E+03 -.298E+03   0.281E+01 -.801E+01 0.321E+01
   -.192E+02 -.314E+03 -.251E+03   0.207E+02 0.306E+03 0.252E+03   -.155E+01 0.797E+01 -.145E+01
   0.218E+03 0.145E+03 -.292E+03   -.221E+03 -.144E+03 0.284E+03   0.289E+01 -.847E+00 0.754E+01
   -.605E+02 -.535E+03 -.284E+03   0.657E+02 0.537E+03 0.287E+03   -.523E+01 -.155E+01 -.244E+01
   0.403E+03 0.179E+03 -.280E+03   -.407E+03 -.176E+03 0.272E+03   0.367E+01 -.294E+01 0.827E+01
   -.325E+02 -.985E+02 -.581E+02   0.328E+02 0.989E+02 0.585E+02   -.349E+00 -.495E+00 -.391E+00
   -.146E+02 -.122E+03 -.129E+03   0.150E+02 0.120E+03 0.133E+03   -.354E+00 0.147E+01 -.467E+01
   0.136E+03 0.364E+02 -.110E+03   -.139E+03 -.368E+02 0.108E+03   0.349E+01 0.486E+00 0.248E+01
   0.186E+03 0.891E+02 -.884E+02   -.188E+03 -.873E+02 0.848E+02   0.261E+01 -.195E+01 0.375E+01
   0.114E+03 -.181E+02 -.401E+02   -.113E+03 0.200E+02 0.376E+02   -.176E+01 -.196E+01 0.272E+01
   0.450E+02 -.217E+03 -.127E+03   -.445E+02 0.217E+03 0.131E+03   -.476E+00 0.543E+00 -.430E+01
   -.838E+02 0.762E+02 -.568E+02   0.837E+02 -.758E+02 0.570E+02   0.105E+00 -.440E+00 -.185E+00
   0.247E+02 0.134E+03 0.870E+02   -.254E+02 -.134E+03 -.912E+02   0.760E+00 -.684E+00 0.447E+01
   -.139E+03 -.159E+01 0.518E+02   0.141E+03 0.118E-01 -.480E+02   -.256E+01 0.165E+01 -.397E+01
   -.361E+01 0.186E+03 0.162E+03   0.326E+01 -.184E+03 -.167E+03   0.361E+00 -.121E+01 0.489E+01
   0.169E+02 0.965E+02 0.816E+02   -.171E+02 -.970E+02 -.817E+02   0.171E+00 0.545E+00 0.138E+00
   -.175E+03 -.983E+02 0.163E+03   0.178E+03 0.990E+02 -.162E+03   -.352E+01 -.736E+00 -.198E+01
   0.911E+02 -.654E+02 0.777E+02   -.905E+02 0.650E+02 -.774E+02   -.556E+00 0.441E+00 -.265E+00
   -.106E+03 0.582E+01 0.598E+02   0.104E+03 -.787E+01 -.570E+02   0.182E+01 0.214E+01 -.303E+01
   -.174E+03 0.227E+02 -.198E+03   0.176E+03 -.466E+02 0.213E+03   -.179E+01 0.240E+02 -.155E+02
   -.137E+03 0.683E+01 -.298E+03   0.138E+03 -.354E+02 0.314E+03   -.106E+01 0.286E+02 -.158E+02
   0.174E+03 -.137E+03 -.334E+03   -.166E+03 0.149E+03 0.360E+03   -.780E+01 -.123E+02 -.256E+02
   -.284E+03 -.388E+02 0.217E+03   0.307E+03 0.414E+02 -.224E+03   -.226E+02 -.261E+01 0.650E+01
   0.164E+03 -.147E+02 0.235E+03   -.168E+03 0.423E+02 -.248E+03   0.418E+01 -.277E+02 0.130E+02
   0.176E+03 0.255E+01 -.346E+03   -.166E+03 0.709E+01 0.370E+03   -.101E+02 -.967E+01 -.240E+02
   -.780E+02 -.131E+03 0.136E+03   0.105E+03 0.121E+03 -.138E+03   -.270E+02 0.103E+02 0.203E+01
   0.500E+02 -.218E+03 -.247E+03   -.292E+02 0.234E+03 0.268E+03   -.208E+02 -.152E+02 -.220E+02
   0.159E+03 -.191E+02 0.219E+03   -.161E+03 0.436E+02 -.234E+03   0.255E+01 -.246E+02 0.151E+02
   0.676E+02 0.568E+02 0.391E+03   -.664E+02 -.298E+02 -.409E+03   -.119E+01 -.271E+02 0.175E+02
   -.402E+01 -.685E+02 -.339E+03   0.624E+01 0.419E+02 0.355E+03   -.222E+01 0.267E+02 -.157E+02
   -.108E+03 0.696E+02 0.317E+03   0.124E+03 -.691E+02 -.325E+03   -.164E+02 -.429E+00 0.761E+01
   0.207E+03 -.152E+02 -.180E+03   -.227E+03 0.128E+02 0.181E+03   0.193E+02 0.240E+01 -.125E+01
   -.157E+03 0.169E+03 0.240E+03   0.146E+03 -.184E+03 -.261E+03   0.102E+02 0.143E+02 0.208E+02
   -.192E+02 -.135E+03 -.424E+03   0.535E+01 0.137E+03 0.434E+03   0.139E+02 -.201E+01 -.998E+01
   -.492E+02 0.198E+03 0.264E+03   0.284E+02 -.214E+03 -.285E+03   0.209E+02 0.154E+02 0.217E+02
   0.723E+02 0.131E+03 -.125E+03   -.961E+02 -.119E+03 0.129E+03   0.239E+02 -.123E+02 -.440E+01
   -.167E+03 0.572E+02 0.414E+03   0.159E+03 -.680E+02 -.439E+03   0.814E+01 0.109E+02 0.257E+02
   -.229E+03 -.294E+03 0.119E+03   0.223E+03 0.326E+03 -.112E+03   0.631E+01 -.314E+02 -.715E+01
   -.167E+03 -.304E+03 0.360E+02   0.159E+03 0.337E+03 -.303E+02   0.781E+01 -.328E+02 -.569E+01
   0.392E+03 -.581E+02 -.214E+02   -.419E+03 0.438E+02 0.351E+02   0.275E+02 0.144E+02 -.137E+02
   -.232E+03 0.243E+03 -.210E+03   0.242E+03 -.249E+03 0.225E+03   -.949E+01 0.656E+01 -.144E+02
   -.973E+02 -.363E+03 0.105E+03   0.837E+02 0.394E+03 -.105E+03   0.136E+02 -.319E+02 -.192E+00
   0.427E+03 -.162E+03 -.450E+01   -.457E+03 0.161E+03 0.176E+02   0.293E+02 0.138E+01 -.131E+02
   -.190E+03 0.234E+03 -.164E+03   0.199E+03 -.244E+03 0.175E+03   -.911E+01 0.102E+02 -.116E+02
   0.417E+03 -.225E+03 0.726E+02   -.448E+03 0.222E+03 -.616E+02   0.311E+02 0.304E+01 -.111E+02
   -.683E+02 0.343E+03 0.446E+02   0.916E+02 -.353E+03 -.287E+02   -.234E+02 0.102E+02 -.160E+02
   0.165E+03 -.306E+03 0.107E+03   -.175E+03 0.315E+03 -.118E+03   0.999E+01 -.888E+01 0.105E+02
   -.388E+03 0.196E+03 -.557E+02   0.418E+03 -.193E+03 0.455E+02   -.306E+02 -.311E+01 0.102E+02
   0.271E+03 -.297E+03 0.162E+03   -.284E+03 0.312E+03 -.172E+03   0.128E+02 -.147E+02 0.977E+01
   0.621E+02 -.279E+03 -.372E+02   -.833E+02 0.285E+03 0.221E+02   0.213E+02 -.579E+01 0.152E+02
   -.427E+03 0.334E+02 0.628E+02   0.456E+03 -.200E+02 -.777E+02   -.285E+02 -.135E+02 0.150E+02
   -.414E+03 0.252E+03 -.211E+02   0.442E+03 -.252E+03 0.500E+01   -.283E+02 -.512E+00 0.161E+02
   0.173E+03 0.316E+03 -.131E+03   -.160E+03 -.347E+03 0.129E+03   -.134E+02 0.306E+02 0.157E+01
   0.184E+03 0.284E+03 -.923E+02   -.177E+03 -.314E+03 0.857E+02   -.714E+01 0.308E+02 0.667E+01
   0.158E+03 0.353E+03 -.220E+02   -.151E+03 -.387E+03 0.174E+02   -.715E+01 0.340E+02 0.467E+01
   0.598E+02 -.114E+03 -.310E+03   -.379E+02 0.118E+03 0.334E+03   -.219E+02 -.402E+01 -.241E+02
   0.464E+02 -.227E+03 -.352E+03   -.228E+02 0.239E+03 0.372E+03   -.237E+02 -.119E+02 -.202E+02
   0.871E+02 0.105E+03 -.329E+03   -.985E+02 -.845E+02 0.347E+03   0.115E+02 -.209E+02 -.181E+02
   -.540E+02 0.265E+03 0.323E+03   0.307E+02 -.279E+03 -.347E+03   0.234E+02 0.145E+02 0.237E+02
   -.103E+03 -.101E+03 0.245E+03   0.116E+03 0.779E+02 -.258E+03   -.137E+02 0.227E+02 0.130E+02
   0.206E+03 0.160E+03 -.334E+03   -.219E+03 -.138E+03 0.351E+03   0.136E+02 -.222E+02 -.171E+02
   -.625E+02 0.129E+03 0.330E+03   0.410E+02 -.135E+03 -.355E+03   0.216E+02 0.560E+01 0.246E+02
   0.127E+03 0.118E+03 -.198E+03   -.146E+03 -.103E+03 0.210E+03   0.192E+02 -.155E+02 -.118E+02
   -.126E+03 -.119E+03 0.219E+03   0.145E+03 0.104E+03 -.232E+03   -.196E+02 0.151E+02 0.127E+02
   -.168E+03 -.153E+03 0.412E+03   0.180E+03 0.132E+03 -.429E+03   -.115E+02 0.213E+02 0.168E+02
   0.689E+02 -.375E+03 -.398E+03   -.459E+02 0.388E+03 0.422E+03   -.231E+02 -.140E+02 -.238E+02
   -.414E+02 0.290E+03 0.393E+03   0.178E+02 -.301E+03 -.413E+03   0.237E+02 0.111E+02 0.201E+02
   0.238E+03 -.966E+02 0.382E+03   -.251E+03 0.952E+02 -.404E+03   0.128E+02 0.136E+01 0.221E+02
   -.191E+03 0.704E+02 -.386E+03   0.201E+03 -.683E+02 0.406E+03   -.988E+01 -.211E+01 -.195E+02
   0.241E+03 -.954E+02 0.439E+03   -.250E+03 0.929E+02 -.458E+03   0.892E+01 0.254E+01 0.197E+02
   0.179E+03 -.169E+02 0.291E+03   -.175E+03 0.372E+02 -.313E+03   -.399E+01 -.204E+02 0.218E+02
   -.167E+03 0.519E+01 -.274E+03   0.160E+03 -.243E+02 0.295E+03   0.641E+01 0.191E+02 -.211E+02
   -.336E+03 0.180E+03 -.488E+03   0.348E+03 -.180E+03 0.512E+03   -.117E+02 -.354E+00 -.234E+02
   0.114E+03 -.239E+03 -.709E+02   -.117E+03 0.252E+03 0.507E+02   0.349E+01 -.133E+02 0.203E+02
   0.140E+03 -.279E+03 -.229E+03   -.147E+03 0.295E+03 0.222E+03   0.631E+01 -.159E+02 0.736E+01
   0.126E+03 0.282E+03 -.861E+02   -.127E+03 -.299E+03 0.604E+02   0.645E+00 0.168E+02 0.257E+02
   -.486E+03 0.464E+02 0.522E+02   0.509E+03 -.521E+02 -.595E+02   -.234E+02 0.580E+01 0.729E+01
   0.223E+03 0.386E+03 0.253E+01   -.228E+03 -.408E+03 -.273E+02   0.524E+01 0.225E+02 0.249E+02
   0.109E+03 0.268E+03 -.613E+01   -.110E+03 -.291E+03 -.169E+02   0.279E+00 0.226E+02 0.230E+02
   -.357E+03 0.617E+02 -.685E+02   0.381E+03 -.678E+02 0.497E+02   -.237E+02 0.611E+01 0.188E+02
   -.580E+03 0.654E+02 0.125E+03   0.599E+03 -.698E+02 -.134E+03   -.194E+02 0.436E+01 0.865E+01
   0.168E+03 -.394E+03 -.161E+03   -.169E+03 0.410E+03 0.152E+03   0.104E+01 -.158E+02 0.893E+01
   0.426E+03 -.582E+02 -.127E+03   -.444E+03 0.625E+02 0.134E+03   0.186E+02 -.429E+01 -.744E+01
   -.852E+02 0.307E+03 0.169E+03   0.852E+02 -.323E+03 -.160E+03   -.644E-01 0.170E+02 -.815E+01
   0.535E+03 -.343E+02 -.690E+02   -.556E+03 0.385E+02 0.763E+02   0.203E+02 -.420E+01 -.732E+01
   0.365E+03 -.513E+02 0.994E+02   -.390E+03 0.578E+02 -.808E+02   0.249E+02 -.659E+01 -.186E+02
   -.124E+03 0.229E+03 0.103E+03   0.127E+03 -.243E+03 -.821E+02   -.288E+01 0.134E+02 -.206E+02
   -.181E+03 0.397E+03 0.231E+03   0.188E+03 -.413E+03 -.224E+03   -.697E+01 0.162E+02 -.739E+01
   -.179E+03 -.325E+03 -.208E+02   0.184E+03 0.351E+03 0.444E+02   -.501E+01 -.259E+02 -.236E+02
   -.988E+02 -.264E+03 0.391E+02   0.994E+02 0.286E+03 -.156E+02   -.571E+00 -.218E+02 -.236E+02
   -.200E+03 -.416E+03 0.102E+03   0.201E+03 0.434E+03 -.781E+02   -.146E+01 -.185E+02 -.242E+02
 -----------------------------------------------------------------------------------------------
   0.471E+01 0.306E+00 -.213E+01   -.824E-12 -.227E-12 -.995E-13   -.472E+01 -.332E+00 0.198E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.23385      4.15342      5.45436        -0.063754      0.062398      0.078287
      1.54427      5.26359     11.32342        -0.001342     -0.007590     -0.001251
      8.42511      1.30342      6.42434         0.006149     -0.003073      0.004481
     -1.50649     10.69659      8.23931        -0.004776     -0.000032     -0.004045
      5.41610      6.70982      3.33616        -0.001813     -0.008753      0.005909
     -2.98650      8.02579      8.14292        -0.002294      0.005197     -0.000993
      3.75055      4.09947      3.32727         0.007555      0.004509      0.009209
      3.18004      7.89285     11.27888         0.003352      0.000415     -0.008425
      9.93820      3.94450      6.52806        -0.039998      0.020084      0.007828
     -3.65190     11.89083     13.12535         0.001820      0.005299     -0.007508
     -1.51190      2.77201     13.02631         0.000108      0.002429      0.001212
      5.37972      9.20687     13.16486         0.011133     -0.000810     -0.000001
      8.46229      9.20767      1.64918         0.006367     -0.000630      0.000478
      1.57323      2.78753      1.52755         0.003033      0.001057      0.003705
     10.59959      0.08042      1.55763        -0.000973     -0.009835      0.010787
     -1.49615      5.33048      8.18724        -0.005084      0.006853     -0.005642
      3.13805      7.87619      8.23637        -0.003578      0.004362     -0.002631
      9.98521      3.91629      3.39230         0.001642     -0.001704     -0.001198
      5.30835      1.33199      3.37893        -0.009719      0.006415      0.006605
      1.65639     10.65477     11.24548        -0.004430      0.000514     -0.020500
     -3.03203      8.05767     11.28723        -0.000790      0.004175      0.003790
      8.42326      6.72281      6.45345        -0.009852     -0.024536      0.000229
      3.81937      4.10559      6.43780         0.024150      0.001188      0.003580
     -1.50546      2.69748      1.62240         0.005629     -0.004180      0.004867
     -1.43001     10.75251     11.37147        -0.000426      0.004775     -0.005891
     -1.47608      5.31834     11.38410         0.012549      0.001348      0.000015
      5.37323      1.33726      6.51405         0.008587      0.007182      0.011330
      5.40914      9.17725      1.69928        -0.000633      0.006921      0.009814
      5.37914      6.82897      6.46858         0.005485     -0.008769     -0.004371
     -3.66086     11.81554      1.61499        -0.005168     -0.013210      0.002558
      1.53733      5.17751      8.19387         0.010044     -0.006071      0.009146
      1.56254     10.67343      8.16882         0.009629     -0.007537     -0.002458
      8.40017      1.21336      3.29671        -0.001418     -0.004298      0.001030
      8.44556      9.28160     13.05519         0.002754      0.000698     -0.004565
      8.44164      6.67719      3.27270        -0.007952      0.005401     -0.005449
     10.64555      0.15737     13.08585         0.000718      0.003840     -0.011945
      1.54518      2.79035     12.97566         0.019234     -0.003472     -0.014634
     11.71454      1.34398      1.95624        -0.003705     -0.015604      0.008402
     -1.88787      9.34782     11.69325        -0.001302     -0.006493      0.001539
      0.01833      5.50698     11.84957         0.002364      0.000687     -0.004462
     -1.75003      7.01231      7.99180         0.011195      0.008146      0.011428
      1.95339      6.61715      7.92569         0.010664      0.011188     -0.013440
      6.87199      1.48102      6.92593        -0.009484      0.014158      0.003310
      4.90229     10.89966     13.11667         0.018881     -0.002075      0.007092
      6.81877      9.50430      2.17645         0.002226     -0.003858     -0.000192
     -4.79178     10.64356     12.72941         0.005980      0.012944     -0.022599
      8.91043      2.59078      2.93943         0.002717      0.007441     -0.013145
      4.94511      5.40915      6.80478         0.019565     -0.016448      0.003059
      4.83009      2.92824      3.14866        -0.012272      0.001171     -0.018414
      2.00888      8.99989     11.27691        -0.002629     -0.007602     -0.022340
      0.06085     10.44536      7.81423        -0.002715     -0.002756     -0.005649
      8.65557      4.98214      6.59883        -0.078199     -0.023844     -0.027963
      0.13321      2.46001     12.50705        -0.002526      0.001118     -0.003700
      2.14566      1.12995      1.63783         0.008977      0.015429      0.010631
      6.94807      6.50853      2.80803        -0.007798     -0.001989      0.012530
     11.37466      3.80248      2.35447         0.006902      0.007934     -0.000238
     -2.29317     11.80235     12.03962         0.000300      0.008330      0.006134
     -2.07438      4.18865     12.20303        -0.003081     -0.004523      0.005905
     11.07424      4.34857      7.54462         0.008040      0.001670      0.010624
      4.38880      7.84053      7.01271         0.005657      0.003037      0.000286
      4.81721      0.25430      7.47424        -0.004750     -0.003136     -0.004322
      4.31753      8.18669     12.34867        -0.011295      0.011852     -0.010123
      4.83560      8.05863      2.61646         0.000765     -0.005172      0.006611
      4.34027      0.20591      2.48890         0.006234     -0.016926     -0.000757
     -4.19475      7.68015      7.16960         0.004801     -0.003813     -0.000699
      2.10944      3.92083     12.06243        -0.001478      0.005176     -0.003693
      2.52122      3.92758      2.33029        -0.008715      0.013180      0.010342
      2.67916     11.66239     12.19730         0.012846     -0.013920     -0.000365
      9.05671      7.78289      2.43441         0.000134      0.009964     -0.005220
      2.09771     11.71800      7.16109         0.000493     -0.007613     -0.003097
      2.53436      4.18894      7.62337         0.008060     -0.012742     -0.008095
     -4.40900      8.19302     12.33233         0.008471     -0.006315     -0.002154
      9.24478      0.13040      2.65248         0.003075     -0.016250     -0.013160
     -0.07035      2.79846      2.10166         0.006742     -0.009898     -0.000219
      0.01294     10.97095     11.75408        -0.000894     -0.001235      0.003672
     -2.19028      6.59975     11.72496        -0.005251      0.006809     -0.004257
      0.14586      4.90976      7.67635         0.002642     -0.002473     -0.002815
      2.30003      9.39462      7.92785        -0.001140     -0.007379      0.005186
      4.64321      2.60230      6.84051         0.011054      0.033859      0.004308
      7.01478      9.14559     12.56385         0.003331     -0.000883     -0.009483
      4.50194     10.36582      1.89798         0.002731     -0.001099     -0.012728
      2.46019      1.60933     12.75758        -0.000863     -0.003272     -0.000784
      9.15250      5.38528      2.96832        -0.004397      0.003964      0.008249
      6.77757      7.09029      6.97743         0.001252     -0.022909     -0.008434
      6.95867      1.01972      2.90480        -0.007637      0.002655     -0.006098
     -2.41077      9.52849      7.71814         0.004142      0.006332      0.002288
      2.47032      6.46974     11.71322         0.001063     -0.002412      0.000968
      4.50045      5.50856      2.91808         0.010896      0.000922      0.001234
     11.25419      1.47380     12.61688         0.004582      0.004016     -0.011256
     -4.33556     10.52227      2.05626        -0.013309     -0.004747      0.014045
      9.33407      2.46453      6.98144        -0.009270      0.013804      0.007841
     -1.58607      2.95991      0.12044         0.002109     -0.011619     -0.007550
     -1.56785     11.00127      9.82701         0.002969      0.002496     -0.002686
     -1.47397      4.97137      9.92170         0.000715     -0.011601      0.002228
      3.77774      7.72514      9.79676         0.007520     -0.011587     -0.010614
      5.25014      0.84525      5.09716        -0.002325      0.022290      0.007900
      5.40014      8.67315      0.27297         0.007845     -0.009005     -0.003447
     -3.15155     11.67213      0.17193        -0.006045     -0.005998     -0.012176
     10.45185      3.81408      5.02186        -0.000447      0.008529      0.013372
      5.38923      7.04696      4.92147         0.007896     -0.030246      0.013641
     -3.47889      8.15690      9.66223        -0.005907     -0.002902      0.000942
      1.53214      4.92236      9.74012         0.002584      0.005361     -0.000056
      3.25199      4.21545      4.85169         0.035840     -0.004420      0.007699
     10.09437      0.31089     14.51061         0.000240      0.001982      0.006433
      8.51651      9.01979     14.55558        -0.000425      0.017581      0.000551
      8.52716      0.97805      4.84551        -0.008289      0.001050     -0.001123
      1.68862     11.23687      9.56277        -0.007486      0.000644     -0.011366
      1.56032      3.27879     14.40526        -0.003167      0.001789      0.000388
      8.44511      7.07329      4.72719        -0.013637     -0.003309      0.016733
 -----------------------------------------------------------------------------------
    total drift:                               -0.011010     -0.025584     -0.144272


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.29759679 eV

  energy  without entropy=    -1009.29759679  energy(sigma->0) =    -1009.29759679
 


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


    POTLOK:  cpu time      2.2729: real time      2.2790


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


 stress matrix after NEB project (eV)
      1.61693     -0.01084     -0.02315
     -0.01260      1.49994     -0.00604
     -0.02163     -0.00315      1.44381
  FORCES: max atom, RMS     0.118688    0.020746
  FORCE total and by dimension    0.216597    0.078287
  Stress total and by dimension    2.636327    1.616932


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


    WAVPRE:  cpu time     10.2886: real time     10.3695
    FEWALD:  cpu time      0.0018: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45237.95 KBytes
  max/ min on nodes  :       1562.47        972.72

    ORTHCH:  cpu time      0.1822: real time      0.1826
    POTLOK:  cpu time      2.2440: real time      2.2502
    EDDIAG:  cpu time      0.4946: real time      0.4957
     LOOP+:  cpu time    131.3500: real time    131.7478


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




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


    TRIAL :  cpu time      2.9564: real time      2.9646
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9639: real time      2.9721

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.8107211E-02  (-0.2526955E+00)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363210 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67930.24458514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75454408
  PAW double counting   =     84576.81650639   -92011.35698721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21916.03056076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.30570314 eV

  energy without entropy =    -1009.30570314  energy(sigma->0) =    -1009.30570314


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




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


    TRIAL :  cpu time      3.0048: real time      3.0131
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0060: real time      3.0145

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.8478174E-02  (-0.8478171E-02)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363210 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67930.24458514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75454408
  PAW double counting   =     84576.81650639   -92011.35698721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21916.03903893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31418131 eV

  energy without entropy =    -1009.31418131  energy(sigma->0) =    -1009.31418131


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




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


    TRIAL :  cpu time      3.4403: real time      3.4500
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4412: real time      3.4513

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.1148126E-02  (-0.1148126E-02)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363210 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67930.24458514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75454408
  PAW double counting   =     84576.81650639   -92011.35698721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21916.04018706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31532943 eV

  energy without entropy =    -1009.31532943  energy(sigma->0) =    -1009.31532943


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




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


    TRIAL :  cpu time      3.0400: real time      3.0484
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0408: real time      3.0497

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1293228E-03  (-0.1293238E-03)
 number of electron     770.9999837 magnetization      -1.0000000
 augmentation part      164.3363210 magnetization      -0.0685766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67930.24458514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75454408
  PAW double counting   =     84576.81650639   -92011.35698721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21916.04031638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31545876 eV

  energy without entropy =    -1009.31545876  energy(sigma->0) =    -1009.31545876


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




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


    TRIAL :  cpu time      2.3198: real time      2.3261
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      2.4698: real time      2.4767

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.3189353E-04  (-0.3189307E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2581242 magnetization      -0.0663329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67930.24458514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75454408
  PAW double counting   =     84576.81650639   -92011.35698721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21916.04034827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31549065 eV

  energy without entropy =    -1009.31549065  energy(sigma->0) =    -1009.31549065


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




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


    POTLOK:  cpu time      0.4427: real time      0.4441
    SETDIJ:  cpu time      1.7923: real time      1.7971
    TRIAL :  cpu time      1.8362: real time      1.8417
    CORREC:  cpu time     12.6035: real time     12.6386
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     16.8264: real time     16.8739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4743085E-01  (-0.3699705E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2576174 magnetization      -0.0663220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -68002.43787692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.05401636
  PAW double counting   =     84405.14609682   -91833.76972025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.01595531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.26805980 eV

  energy without entropy =    -1009.26805980  energy(sigma->0) =    -1009.26805980


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




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


    POTLOK:  cpu time      0.5120: real time      0.5136
    SETDIJ:  cpu time      1.7915: real time      1.7962
    TRIAL :  cpu time      1.8720: real time      1.8773
    CORREC:  cpu time     12.6098: real time     12.6455
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time     16.9331: real time     16.9812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791057E-03  (-0.3476052E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2568099 magnetization      -0.0663058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -68002.26730121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.04553163
  PAW double counting   =     84405.15481486   -91833.73450331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.22226038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.26833890 eV

  energy without entropy =    -1009.26833890  energy(sigma->0) =    -1009.26833890


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




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


    POTLOK:  cpu time      0.4440: real time      0.4455
    SETDIJ:  cpu time      1.7700: real time      1.7747
    TRIAL :  cpu time      1.7969: real time      1.8020
    CORREC:  cpu time     12.5875: real time     12.6229
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time     16.7448: real time     16.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4289583E-03  (-0.3221142E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2555615 magnetization      -0.0662836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -68001.99042960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.03158715
  PAW double counting   =     84405.18897190   -91833.70082250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.55345431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.26876786 eV

  energy without entropy =    -1009.26876786  energy(sigma->0) =    -1009.26876786


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




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


    POTLOK:  cpu time      0.4405: real time      0.4417
    SETDIJ:  cpu time      1.7798: real time      1.7846
    TRIAL :  cpu time      1.8466: real time      1.8520
    CORREC:  cpu time     12.4696: real time     12.5045
    CHARGE:  cpu time      0.1455: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time     16.6831: real time     16.7302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6304566E-03  (-0.2964190E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2537287 magnetization      -0.0662566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -68001.54856373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.00893456
  PAW double counting   =     84405.28924286   -91833.70099603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.07339548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.26939832 eV

  energy without entropy =    -1009.26939832  energy(sigma->0) =    -1009.26939832


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




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


    POTLOK:  cpu time      0.4430: real time      0.4440
    SETDIJ:  cpu time      1.8464: real time      1.8514
    TRIAL :  cpu time      1.8345: real time      1.8399
    CORREC:  cpu time     12.5986: real time     12.6338
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time     16.8704: real time     16.9180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8700751E-03  (-0.2889244E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2512511 magnetization      -0.0662318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -68000.86269723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97284291
  PAW double counting   =     84405.55033910   -91833.82611612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.86001655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27026839 eV

  energy without entropy =    -1009.27026839  energy(sigma->0) =    -1009.27026839


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




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


    POTLOK:  cpu time      0.4477: real time      0.4490
    SETDIJ:  cpu time      1.7714: real time      1.7763
    TRIAL :  cpu time      1.8794: real time      1.8849
    CORREC:  cpu time     12.5410: real time     12.5779
    CHARGE:  cpu time      0.1456: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time     16.7862: real time     16.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121018E-02  (-0.3695139E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2482881 magnetization      -0.0662250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67999.84136185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.91690073
  PAW double counting   =     84406.18674924   -91834.30599958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.98305745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27138941 eV

  energy without entropy =    -1009.27138941  energy(sigma->0) =    -1009.27138941


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




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


    POTLOK:  cpu time      0.4475: real time      0.4488
    SETDIJ:  cpu time      1.7957: real time      1.8006
    TRIAL :  cpu time      1.8685: real time      1.8738
    CORREC:  cpu time     12.5525: real time     12.5877
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time     16.8114: real time     16.8589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421325E-02  (-0.7734287E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2451946 magnetization      -0.0662630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67998.40029545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.83297780
  PAW double counting   =     84407.64585696   -91835.64747844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.45925111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27281074 eV

  energy without entropy =    -1009.27281074  energy(sigma->0) =    -1009.27281074


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




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


    POTLOK:  cpu time      0.4530: real time      0.4545
    SETDIJ:  cpu time      1.8477: real time      1.8526
    TRIAL :  cpu time      1.8021: real time      1.8074
    CORREC:  cpu time     12.6639: real time     12.6994
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time     16.9183: real time     16.9661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1952855E-02  (-0.1009175E-01)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2413933 magnetization      -0.0663827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67996.46122051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.71048040
  PAW double counting   =     84410.68116790   -91838.71875514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.24181575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27476359 eV

  energy without entropy =    -1009.27476359  energy(sigma->0) =    -1009.27476359


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




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


    POTLOK:  cpu time      0.5135: real time      0.5151
    SETDIJ:  cpu time      1.8018: real time      1.8066
    TRIAL :  cpu time      1.8933: real time      1.8988
    CORREC:  cpu time     12.5940: real time     12.6294
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time     16.9510: real time     16.9990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2811380E-02  (-0.6308558E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2327728 magnetization      -0.0665800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67993.77900607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.52950042
  PAW double counting   =     84416.18784854   -91844.49001631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.48128106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27757497 eV

  energy without entropy =    -1009.27757497  energy(sigma->0) =    -1009.27757497


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




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


    POTLOK:  cpu time      0.4457: real time      0.4471
    SETDIJ:  cpu time      1.7729: real time      1.7776
    TRIAL :  cpu time      1.8375: real time      1.8427
    CORREC:  cpu time     12.6595: real time     12.6950
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     16.8667: real time     16.9141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3652950E-02  (-0.3750780E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2197159 magnetization      -0.0669376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67989.54578636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.24683939
  PAW double counting   =     84424.61590232   -91853.20311513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.15044765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28122792 eV

  energy without entropy =    -1009.28122792  energy(sigma->0) =    -1009.28122792


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




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


    POTLOK:  cpu time      0.4501: real time      0.4516
    SETDIJ:  cpu time      1.7737: real time      1.7783
    TRIAL :  cpu time      1.8643: real time      1.8696
    CORREC:  cpu time     12.5054: real time     12.5406
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time     16.7492: real time     16.7967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3804010E-02  (-0.4962917E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.1970490 magnetization      -0.0670446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67983.92987310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86458465
  PAW double counting   =     84436.81348312   -91865.83842579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.95018032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28503193 eV

  energy without entropy =    -1009.28503193  energy(sigma->0) =    -1009.28503193


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




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


    POTLOK:  cpu time      0.4904: real time      0.4917
    SETDIJ:  cpu time      1.8281: real time      1.8330
    TRIAL :  cpu time      1.8582: real time      1.8636
    CORREC:  cpu time      3.1682: real time      3.1771
    CHARGE:  cpu time      0.1514: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.4972: real time      7.5186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929520E-02  (-0.2206575E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.1870228 magnetization      -0.0677073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67975.82775204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36023597
  PAW double counting   =     84449.40153564   -91878.04648806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.92987246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28696145 eV

  energy without entropy =    -1009.28696145  energy(sigma->0) =    -1009.28696145


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




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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      1.8040: real time      1.8090
    TRIAL :  cpu time      1.7980: real time      1.8031
    CORREC:  cpu time      3.2364: real time      3.2456
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4434: real time      7.4643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2184021E-02  (-0.2750009E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.1920024 magnetization      -0.0678504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.90113426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86588445
  PAW double counting   =     84467.71995974   -91897.39553837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21884.33369653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28914547 eV

  energy without entropy =    -1009.28914547  energy(sigma->0) =    -1009.28914547


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




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


    POTLOK:  cpu time      0.4506: real time      0.4518
    SETDIJ:  cpu time      1.8014: real time      1.8061
    TRIAL :  cpu time      1.8166: real time      1.8220
    CORREC:  cpu time      2.7137: real time      2.7213
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      6.9598: real time      6.9794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2813667E-03  ( 0.1828555E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2003130 magnetization      -0.0679174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.84995485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84395515
  PAW double counting   =     84470.03827078   -91900.16605563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.91102179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28942684 eV

  energy without entropy =    -1009.28942684  energy(sigma->0) =    -1009.28942684


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




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


    POTLOK:  cpu time      0.4676: real time      0.4689
    SETDIJ:  cpu time      1.8102: real time      1.8150
    TRIAL :  cpu time      1.8066: real time      1.8119
    CORREC:  cpu time      3.0976: real time      3.1062
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3286: real time      7.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4318068E-03  (-0.3059942E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2036561 magnetization      -0.0678062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.89222998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84139166
  PAW double counting   =     84470.66909339   -91901.08817885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.57531438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28985865 eV

  energy without entropy =    -1009.28985865  energy(sigma->0) =    -1009.28985865


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




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


    POTLOK:  cpu time      0.4687: real time      0.4702
    SETDIJ:  cpu time      1.7821: real time      1.7868
    TRIAL :  cpu time      1.8010: real time      1.8062
    CORREC:  cpu time     12.7927: real time     12.8288
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     17.0027: real time     17.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2864912E-03  (-0.2243943E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2874193 magnetization      -0.0673745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.58472275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84146878
  PAW double counting   =     84468.96849128   -91899.13259367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21884.13816829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29014514 eV

  energy without entropy =    -1009.29014514  energy(sigma->0) =    -1009.29014514


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




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


    POTLOK:  cpu time      0.4488: real time      0.4502
    SETDIJ:  cpu time      1.7717: real time      1.7763
    TRIAL :  cpu time      1.8066: real time      1.8118
    CORREC:  cpu time      3.1145: real time      3.1233
    CHARGE:  cpu time      0.1457: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124290E-03  (-0.1357983E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2925848 magnetization      -0.0675239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67972.52277788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11552041
  PAW double counting   =     84459.83252699   -91891.32129950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14970709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29035757 eV

  energy without entropy =    -1009.29035757  energy(sigma->0) =    -1009.29035757


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




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


    POTLOK:  cpu time      0.4529: real time      0.4539
    SETDIJ:  cpu time      1.7753: real time      1.7802
    TRIAL :  cpu time      1.7994: real time      1.8048
    CORREC:  cpu time      3.1347: real time      3.1434
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.3118: real time      7.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342252E-02  (-0.2405136E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2933397 magnetization      -0.0675840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67973.10343956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12455722
  PAW double counting   =     84462.07883222   -91894.15026188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.99676731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29169982 eV

  energy without entropy =    -1009.29169982  energy(sigma->0) =    -1009.29169982


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




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


    POTLOK:  cpu time      0.4559: real time      0.4571
    SETDIJ:  cpu time      1.8164: real time      1.8212
    TRIAL :  cpu time      1.8619: real time      1.8673
    CORREC:  cpu time      3.1333: real time      3.1420
    CHARGE:  cpu time      0.1461: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4142: real time      7.4354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2285103E-03  (-0.2795750E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2908015 magnetization      -0.0676378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67972.70371278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08647140
  PAW double counting   =     84464.22555640   -91896.55086973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.10475312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29192833 eV

  energy without entropy =    -1009.29192833  energy(sigma->0) =    -1009.29192833


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




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


    POTLOK:  cpu time      0.4855: real time      0.4869
    SETDIJ:  cpu time      1.7868: real time      1.7917
    TRIAL :  cpu time      1.8594: real time      1.8646
    CORREC:  cpu time      3.1162: real time      3.1251
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.4211: real time      7.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2610411E-03  (-0.3065292E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2849180 magnetization      -0.0677320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67971.28844549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98832224
  PAW double counting   =     84467.62978053   -91900.09611574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.28111042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29218937 eV

  energy without entropy =    -1009.29218937  energy(sigma->0) =    -1009.29218937


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




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


    POTLOK:  cpu time      0.4824: real time      0.4835
    SETDIJ:  cpu time      1.7818: real time      1.7867
    TRIAL :  cpu time      1.8078: real time      1.8131
    CORREC:  cpu time      3.1491: real time      3.1578
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.3763: real time      7.3972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700666E-03  (-0.5664461E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2831726 magnetization      -0.0678024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67969.05585919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84771315
  PAW double counting   =     84471.41509161   -91903.82846474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.42631976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29245944 eV

  energy without entropy =    -1009.29245944  energy(sigma->0) =    -1009.29245944


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




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


    POTLOK:  cpu time      0.4503: real time      0.4518
    SETDIJ:  cpu time      1.7785: real time      1.7832
    TRIAL :  cpu time      1.7991: real time      1.8042
    CORREC:  cpu time      3.1454: real time      3.1542
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3201: real time      7.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4459087E-04  (-0.2439750E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2823327 magnetization      -0.0678802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.51409657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81500316
  PAW double counting   =     84472.20844574   -91904.58590913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97132674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29250403 eV

  energy without entropy =    -1009.29250403  energy(sigma->0) =    -1009.29250403


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




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


    POTLOK:  cpu time      0.4483: real time      0.4495
    SETDIJ:  cpu time      1.7843: real time      1.7892
    TRIAL :  cpu time      1.9425: real time      1.9481
    CORREC:  cpu time      3.1746: real time      3.1834
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.5087: real time      7.5298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883342E-04  (-0.3032821E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2818109 magnetization      -0.0679996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67968.23948961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79756939
  PAW double counting   =     84472.72460405   -91905.10712365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.22346254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29252286 eV

  energy without entropy =    -1009.29252286  energy(sigma->0) =    -1009.29252286


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




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


    POTLOK:  cpu time      0.4500: real time      0.4512
    SETDIJ:  cpu time      1.7970: real time      1.8019
    TRIAL :  cpu time      1.8172: real time      1.8223
    CORREC:  cpu time      3.1531: real time      3.1618
    CHARGE:  cpu time      0.1455: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3636: real time      7.3845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2988266E-04  (-0.2008922E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2825116 magnetization      -0.0679854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.92372470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77596968
  PAW double counting   =     84473.48356878   -91905.91990039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.46384562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29255274 eV

  energy without entropy =    -1009.29255274  energy(sigma->0) =    -1009.29255274


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      1.8134: real time      1.8183
    TRIAL :  cpu time      1.8369: real time      1.8423
    CORREC:  cpu time      3.0897: real time      3.0984
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3441: real time      7.3652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928712E-04  (-0.6958153E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2877558 magnetization      -0.0678926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.85892277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77196733
  PAW double counting   =     84473.54055609   -91906.00919700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.49235518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29257203 eV

  energy without entropy =    -1009.29257203  energy(sigma->0) =    -1009.29257203


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




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


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.7966: real time      1.8015
    TRIAL :  cpu time      1.8006: real time      1.8058
    CORREC:  cpu time      3.1133: real time      3.1220
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3154: real time      7.3360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1087537E-05  (-0.1136668E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2879143 magnetization      -0.0679483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.44571588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74565755
  PAW double counting   =     84474.09518537   -91906.82308732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.61999016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29257094 eV

  energy without entropy =    -1009.29257094  energy(sigma->0) =    -1009.29257094


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




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


    POTLOK:  cpu time      0.4740: real time      0.4755
    SETDIJ:  cpu time      1.7705: real time      1.7752
    TRIAL :  cpu time      1.8670: real time      1.8723
    CORREC:  cpu time      3.2569: real time      3.2661
    CHARGE:  cpu time      0.1460: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.5151: real time      7.5368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098254E-03  (-0.2693614E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2879615 magnetization      -0.0679945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.44687518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74575815
  PAW double counting   =     84474.17466772   -91906.91051493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.61109604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29268077 eV

  energy without entropy =    -1009.29268077  energy(sigma->0) =    -1009.29268077


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




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


    POTLOK:  cpu time      0.4502: real time      0.4512
    SETDIJ:  cpu time      1.8371: real time      1.8421
    TRIAL :  cpu time      1.8007: real time      1.8060
    CORREC:  cpu time      3.2738: real time      3.2829
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.5085: real time      7.5297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381169E-04  (-0.4914152E-05)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2879893 magnetization      -0.0680202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.41279473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74408976
  PAW double counting   =     84474.22875554   -91906.95902389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.64911076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29270458 eV

  energy without entropy =    -1009.29270458  energy(sigma->0) =    -1009.29270458


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




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


    POTLOK:  cpu time      0.4494: real time      0.4508
    SETDIJ:  cpu time      1.8481: real time      1.8530
    TRIAL :  cpu time      1.8170: real time      1.8224
    CORREC:  cpu time      3.2471: real time      3.2563
    EDDIAG:  cpu time      0.5181: real time      0.5193
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.0329: real time      8.0555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2931702E-05  (-0.2724726E-05)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2881009 magnetization      -0.0680319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.01488679
  Ewald energy   TEWEN  =     -1475.53634890
  -Hartree energ DENC   =    -67967.36956519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74181994
  PAW double counting   =     84474.26746595   -91906.98945355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.69835417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29270751 eV

  energy without entropy =    -1009.29270751  energy(sigma->0) =    -1009.29270751


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


  average scaling for gradient   0.3617


 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 -86.8656       2 -53.8594       3 -54.3235       4 -54.2198       5 -53.8336
       6 -51.8524       7 -51.8296       8 -51.9829       9 -52.3180      10-106.0006
      11-105.8645      12-105.4129      13-105.8342      14-105.3335      15-105.9547
      16-104.9671      17-105.6801      18-105.4700      19-105.5430      20-105.6791
      21-105.3851      22-105.3079      23-105.6463      24 -84.8436      25 -85.5077
      26 -85.2428      27 -86.0440      28 -85.3717      29 -85.3508      30 -84.9543
      31 -85.2749      32 -86.0467      33 -85.4495      34 -84.8798      35 -85.3117
      36 -85.0079      37 -85.3914      38-125.2440      39-125.5089      40-126.2438
      41-123.6128      42-125.4220      43-126.8498      44-125.2122      45-125.5130
      46-125.2773      47-125.4629      48-125.5036      49-123.7912      50-123.9924
      51-126.8136      52-124.7760      53-125.5221      54-125.1853      55-126.2735
      56-124.9970      57-125.5631      58-125.3677      59-123.8811      60-125.3869
      61-126.6708      62-123.8262      63-126.1743      64-125.1552      65-123.7425
      66-126.2283      67-123.6013      68-125.3154      69-125.3832      70-126.6767
      71-125.3304      72-125.0470      73-125.4656      74-124.9814      75-125.5074
      76-125.3559      77-125.1301      78-125.9251      79-125.9079      80-125.0349
      81-125.5985      82-125.6068      83-125.4260      84-125.2682      85-125.4436
      86-125.1510      87-125.0492      88-124.9620      89-125.2476      90-125.2161
      91-125.3923      92-125.2494      93-126.6018      94-125.2187      95-123.8580
      96-125.9000      97-125.3884      98-125.2814      99-123.9737     100-126.3487
     101-123.7456     102-126.3031     103-123.8153     104-125.2885     105-125.2604
     106-126.5835     107-125.9055     108-125.3764     109-125.3519
 
 
 
 E-fermi :   1.1695     XC(G=0):  -6.4335     alpha+bet : -5.9041

 Fermi energy:         1.1695119870

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2765      1.00000
      2    -140.1656      1.00000
      3    -139.8061      1.00000
      4    -139.7826      1.00000
      5    -138.2553      1.00000
      6    -137.9179      1.00000
      7    -137.7866      1.00000
      8    -137.7662      1.00000
      9    -114.1448      1.00000
     10    -106.8248      1.00000
     11    -106.7784      1.00000
     12    -106.6878      1.00000
     13    -106.6581      1.00000
     14    -106.5051      1.00000
     15    -106.5026      1.00000
     16    -106.4701      1.00000
     17    -106.3693      1.00000
     18    -106.2942      1.00000
     19    -106.2370      1.00000
     20    -106.2083      1.00000
     21    -106.1570      1.00000
     22    -106.1284      1.00000
     23    -105.7900      1.00000
     24     -94.5259      1.00000
     25     -94.5099      1.00000
     26     -94.4520      1.00000
     27     -94.4191      1.00000
     28     -94.3982      1.00000
     29     -94.3384      1.00000
     30     -94.0498      1.00000
     31     -94.0383      1.00000
     32     -94.0253      1.00000
     33     -94.0146      1.00000
     34     -93.9866      1.00000
     35     -93.9621      1.00000
     36     -92.5050      1.00000
     37     -92.4717      1.00000
     38     -92.4387      1.00000
     39     -92.1659      1.00000
     40     -92.1246      1.00000
     41     -92.1122      1.00000
     42     -92.0420      1.00000
     43     -92.0130      1.00000
     44     -91.9832      1.00000
     45     -91.9811      1.00000
     46     -91.9717      1.00000
     47     -91.9588      1.00000
     48     -70.0698      1.00000
     49     -70.0555      1.00000
     50     -69.9799      1.00000
     51     -66.5649      1.00000
     52     -66.5536      1.00000
     53     -66.5438      1.00000
     54     -66.5197      1.00000
     55     -66.5058      1.00000
     56     -66.4978      1.00000
     57     -66.4286      1.00000
     58     -66.4209      1.00000
     59     -66.4017      1.00000
     60     -66.3983      1.00000
     61     -66.3912      1.00000
     62     -66.3713      1.00000
     63     -66.2597      1.00000
     64     -66.2590      1.00000
     65     -66.2431      1.00000
     66     -66.2331      1.00000
     67     -66.2203      1.00000
     68     -66.2138      1.00000
     69     -66.2016      1.00000
     70     -66.1980      1.00000
     71     -66.1628      1.00000
     72     -66.1296      1.00000
     73     -66.0964      1.00000
     74     -66.0657      1.00000
     75     -66.0458      1.00000
     76     -66.0276      1.00000
     77     -65.9963      1.00000
     78     -65.9941      1.00000
     79     -65.9747      1.00000
     80     -65.9630      1.00000
     81     -65.9420      1.00000
     82     -65.9286      1.00000
     83     -65.9172      1.00000
     84     -65.9065      1.00000
     85     -65.8935      1.00000
     86     -65.8871      1.00000
     87     -65.8628      1.00000
     88     -65.8480      1.00000
     89     -65.8256      1.00000
     90     -65.5567      1.00000
     91     -65.5161      1.00000
     92     -65.4833      1.00000
     93     -25.6060      1.00000
     94     -25.2736      1.00000
     95     -24.9192      1.00000
     96     -24.9000      1.00000
     97     -24.8742      1.00000
     98     -24.7956      1.00000
     99     -24.6592      1.00000
    100     -24.6168      1.00000
    101     -24.5807      1.00000
    102     -24.5090      1.00000
    103     -24.2495      1.00000
    104     -24.2068      1.00000
    105     -24.1323      1.00000
    106     -24.1029      1.00000
    107     -23.8502      1.00000
    108     -23.2951      1.00000
    109     -23.2207      1.00000
    110     -23.1196      1.00000
    111     -23.0995      1.00000
    112     -22.8701      1.00000
    113     -22.8248      1.00000
    114     -22.7956      1.00000
    115     -22.6239      1.00000
    116     -22.6044      1.00000
    117     -22.5417      1.00000
    118     -22.5279      1.00000
    119     -22.5197      1.00000
    120     -22.4688      1.00000
    121     -22.3197      1.00000
    122     -22.2881      1.00000
    123     -22.2651      1.00000
    124     -22.2056      1.00000
    125     -22.1818      1.00000
    126     -22.1808      1.00000
    127     -22.1530      1.00000
    128     -22.0973      1.00000
    129     -22.0861      1.00000
    130     -22.0764      1.00000
    131     -22.0531      1.00000
    132     -22.0249      1.00000
    133     -22.0022      1.00000
    134     -21.9752      1.00000
    135     -21.9573      1.00000
    136     -21.9319      1.00000
    137     -21.9186      1.00000
    138     -21.8895      1.00000
    139     -21.8708      1.00000
    140     -21.8475      1.00000
    141     -21.8328      1.00000
    142     -21.8148      1.00000
    143     -21.7932      1.00000
    144     -21.7682      1.00000
    145     -21.7558      1.00000
    146     -21.7238      1.00000
    147     -21.6889      1.00000
    148     -21.6869      1.00000
    149     -21.6679      1.00000
    150     -21.6451      1.00000
    151     -21.6167      1.00000
    152     -21.5803      1.00000
    153     -21.1325      1.00000
    154     -20.7614      1.00000
    155     -20.6229      1.00000
    156     -20.6145      1.00000
    157     -20.3942      1.00000
    158     -20.1088      1.00000
    159     -20.0524      1.00000
    160     -20.0284      1.00000
    161     -19.9324      1.00000
    162     -19.9016      1.00000
    163     -19.8306      1.00000
    164     -19.7646      1.00000
    165     -14.0379      1.00000
    166     -13.2745      1.00000
    167     -13.2266      1.00000
    168     -13.1395      1.00000
    169     -12.9532      1.00000
    170     -12.5578      1.00000
    171     -12.1646      1.00000
    172     -12.1284      1.00000
    173     -12.0962      1.00000
    174     -12.0462      1.00000
    175     -11.7615      1.00000
    176     -11.7354      1.00000
    177     -11.7101      1.00000
    178     -11.4594      1.00000
    179     -11.3264      1.00000
    180     -10.7775      1.00000
    181     -10.7498      1.00000
    182     -10.7086      1.00000
    183     -10.6719      1.00000
    184     -10.4134      1.00000
    185     -10.2654      1.00000
    186     -10.2123      1.00000
    187     -10.1292      1.00000
    188     -10.1141      1.00000
    189     -10.0589      1.00000
    190      -9.9912      1.00000
    191      -9.8985      1.00000
    192      -9.8533      1.00000
    193      -9.7801      1.00000
    194      -9.7373      1.00000
    195      -9.6416      1.00000
    196      -9.6106      1.00000
    197      -9.5063      1.00000
    198      -9.4586      1.00000
    199      -9.3824      1.00000
    200      -9.3322      1.00000
    201      -9.2868      1.00000
    202      -9.2351      1.00000
    203      -9.1033      1.00000
    204      -9.0802      1.00000
    205      -9.0391      1.00000
    206      -8.9976      1.00000
    207      -8.9193      1.00000
    208      -8.8685      1.00000
    209      -8.8364      1.00000
    210      -8.8258      1.00000
    211      -8.8022      1.00000
    212      -8.7843      1.00000
    213      -8.7532      1.00000
    214      -8.7166      1.00000
    215      -8.6657      1.00000
    216      -8.6328      1.00000
    217      -8.5563      1.00000
    218      -8.5452      1.00000
    219      -8.4799      1.00000
    220      -8.4272      1.00000
    221      -8.4005      1.00000
    222      -8.3039      1.00000
    223      -8.2223      1.00000
    224      -8.1783      1.00000
    225      -7.9266      1.00000
    226      -7.7813      1.00000
    227      -7.6126      1.00000
    228      -7.5301      1.00000
    229      -7.4528      1.00000
    230      -7.4240      1.00000
    231      -7.3776      1.00000
    232      -7.3194      1.00000
    233      -7.1298      1.00000
    234      -7.1133      1.00000
    235      -7.0518      1.00000
    236      -7.0372      1.00000
    237      -6.9859      1.00000
    238      -6.8986      1.00000
    239      -6.8658      1.00000
    240      -6.8053      1.00000
    241      -6.7746      1.00000
    242      -6.7224      1.00000
    243      -6.6586      1.00000
    244      -6.6137      1.00000
    245      -6.5679      1.00000
    246      -6.5597      1.00000
    247      -6.5337      1.00000
    248      -6.5116      1.00000
    249      -6.4652      1.00000
    250      -6.4520      1.00000
    251      -6.4230      1.00000
    252      -6.4161      1.00000
    253      -6.3999      1.00000
    254      -6.3860      1.00000
    255      -6.3652      1.00000
    256      -6.3194      1.00000
    257      -6.3013      1.00000
    258      -6.2707      1.00000
    259      -6.2396      1.00000
    260      -6.2250      1.00000
    261      -6.1855      1.00000
    262      -6.1757      1.00000
    263      -6.1608      1.00000
    264      -6.0659      1.00000
    265      -6.0431      1.00000
    266      -6.0203      1.00000
    267      -5.9272      1.00000
    268      -5.8865      1.00000
    269      -5.8329      1.00000
    270      -5.8074      1.00000
    271      -5.7875      1.00000
    272      -5.7853      1.00000
    273      -5.7426      1.00000
    274      -5.7274      1.00000
    275      -5.6704      1.00000
    276      -5.6550      1.00000
    277      -5.6280      1.00000
    278      -5.6212      1.00000
    279      -5.5367      1.00000
    280      -5.5215      1.00000
    281      -5.5010      1.00000
    282      -5.4473      1.00000
    283      -5.4317      1.00000
    284      -5.4136      1.00000
    285      -5.3704      1.00000
    286      -5.3392      1.00000
    287      -5.3274      1.00000
    288      -5.3046      1.00000
    289      -5.3033      1.00000
    290      -5.2668      1.00000
    291      -5.2613      1.00000
    292      -5.2230      1.00000
    293      -5.2017      1.00000
    294      -5.1788      1.00000
    295      -5.1304      1.00000
    296      -5.1187      1.00000
    297      -5.1018      1.00000
    298      -5.0944      1.00000
    299      -5.0817      1.00000
    300      -5.0724      1.00000
    301      -5.0378      1.00000
    302      -5.0255      1.00000
    303      -5.0137      1.00000
    304      -4.9932      1.00000
    305      -4.9722      1.00000
    306      -4.9648      1.00000
    307      -4.9207      1.00000
    308      -4.9106      1.00000
    309      -4.8821      1.00000
    310      -4.8632      1.00000
    311      -4.8212      1.00000
    312      -4.7610      1.00000
    313      -4.6973      1.00000
    314      -4.6657      1.00000
    315      -4.6398      1.00000
    316      -4.6030      1.00000
    317      -4.5963      1.00000
    318      -4.5447      1.00000
    319      -4.5011      1.00000
    320      -4.4769      1.00000
    321      -4.4385      1.00000
    322      -4.3412      1.00000
    323      -4.3326      1.00000
    324      -4.2993      1.00000
    325      -4.2957      1.00000
    326      -4.2792      1.00000
    327      -4.2597      1.00000
    328      -4.2371      1.00000
    329      -4.2096      1.00000
    330      -4.1947      1.00000
    331      -4.1405      1.00000
    332      -4.1211      1.00000
    333      -4.1023      1.00000
    334      -4.0929      1.00000
    335      -4.0645      1.00000
    336      -4.0370      1.00000
    337      -4.0042      1.00000
    338      -3.9885      1.00000
    339      -3.9771      1.00000
    340      -3.9762      1.00000
    341      -3.9544      1.00000
    342      -3.9401      1.00000
    343      -3.9267      1.00000
    344      -3.9066      1.00000
    345      -3.8759      1.00000
    346      -3.8637      1.00000
    347      -3.8365      1.00000
    348      -3.8291      1.00000
    349      -3.8206      1.00000
    350      -3.8048      1.00000
    351      -3.7747      1.00000
    352      -3.7388      1.00000
    353      -3.7176      1.00000
    354      -3.7002      1.00000
    355      -3.6608      1.00000
    356      -3.6218      1.00000
    357      -3.6149      1.00000
    358      -3.5841      1.00000
    359      -3.5230      1.00000
    360      -3.4575      1.00000
    361      -3.4484      1.00000
    362      -3.4134      1.00000
    363      -3.3593      1.00000
    364      -3.3469      1.00000
    365      -3.3209      1.00000
    366      -3.2860      1.00000
    367      -3.2693      1.00000
    368      -3.2543      1.00000
    369      -3.1853      1.00000
    370      -3.0129      1.00000
    371      -2.8786      1.00000
    372      -2.8698      1.00000
    373      -2.8085      1.00000
    374      -2.7684      1.00000
    375      -2.7431      1.00000
    376      -2.7084      1.00000
    377      -2.6824      1.00000
    378      -2.6319      1.00000
    379      -2.4299      1.00000
    380      -2.3467      1.00000
    381      -0.6662      1.00000
    382      -0.6499      1.00000
    383      -0.5981      1.00000
    384      -0.4469      1.00000
    385      -0.2396      1.00000
    386       2.0372      0.00000
    387       3.4639      0.00000
    388       4.0344      0.00000
    389       4.1899      0.00000
    390       4.5433      0.00000
    391       4.5905      0.00000
    392       4.6908      0.00000
    393       4.7467      0.00000
    394       4.9061      0.00000
    395       5.0888      0.00000
    396       5.1698      0.00000
    397       5.3090      0.00000
    398       5.4148      0.00000
    399       5.4701      0.00000
    400       5.5077      0.00000
    401       5.5420      0.00000
    402       5.5690      0.00000
    403       5.6287      0.00000
    404       5.6346      0.00000
    405       5.7128      0.00000
    406       5.7287      0.00000
    407       5.8629      0.00000
    408       5.9766      0.00000
    409       6.0119      0.00000
    410       6.0810      0.00000
    411       6.1927      0.00000
    412       6.2334      0.00000
    413       6.3107      0.00000
    414       6.3356      0.00000
    415       6.3721      0.00000
    416       6.4148      0.00000
    417       6.5011      0.00000
    418       6.5186      0.00000
    419       6.5832      0.00000
    420       6.5949      0.00000
    421       6.6251      0.00000
    422       6.6364      0.00000
    423       6.6960      0.00000
    424       6.7197      0.00000
    425       6.7726      0.00000
    426       6.7991      0.00000
    427       6.8310      0.00000
    428       6.8618      0.00000
    429       6.8778      0.00000
    430       6.8956      0.00000
    431       6.9088      0.00000
    432       6.9545      0.00000
    433       6.9741      0.00000
    434       6.9969      0.00000
    435       7.0148      0.00000
    436       7.0537      0.00000
    437       7.0780      0.00000
    438       7.0895      0.00000
    439       7.1244      0.00000
    440       7.1486      0.00000
    441       7.1612      0.00000
    442       7.1828      0.00000
    443       7.2264      0.00000
    444       7.2576      0.00000
    445       7.3124      0.00000
    446       7.3321      0.00000
    447       7.3658      0.00000
    448       7.3879      0.00000
    449       7.4700      0.00000
    450       7.4944      0.00000
    451       7.5065      0.00000
    452       7.5275      0.00000
    453       7.5463      0.00000
    454       7.5645      0.00000
    455       7.6081      0.00000
    456       7.6370      0.00000
    457       7.6433      0.00000
    458       7.6799      0.00000
    459       7.6818      0.00000
    460       7.7030      0.00000
    461       7.7118      0.00000
    462       7.7523      0.00000
    463       7.7671      0.00000
    464       7.7872      0.00000
    465       7.8007      0.00000
    466       7.8421      0.00000
    467       7.8596      0.00000
    468       7.9056      0.00000
    469       7.9271      0.00000
    470       7.9483      0.00000
    471       7.9655      0.00000
    472       7.9733      0.00000
    473       8.0145      0.00000
    474       8.0571      0.00000
    475       8.0854      0.00000
    476       8.1116      0.00000
    477       8.1412      0.00000
    478       8.1746      0.00000
    479       8.1949      0.00000
    480       8.1972      0.00000
    481       8.2392      0.00000
    482       8.2495      0.00000
    483       8.3166      0.00000
    484       8.3393      0.00000
    485       8.3778      0.00000
    486       8.3988      0.00000
    487       8.4291      0.00000
    488       8.4575      0.00000
    489       8.5193      0.00000
    490       8.5581      0.00000
    491       8.5866      0.00000
    492       8.5965      0.00000
    493       8.6233      0.00000
    494       8.6552      0.00000
    495       8.6920      0.00000
    496       8.7083      0.00000
    497       8.7152      0.00000
    498       8.7414      0.00000
    499       8.8077      0.00000
    500       8.8218      0.00000
    501       8.8829      0.00000
    502       8.8957      0.00000
    503       8.9266      0.00000
    504       8.9376      0.00000
    505       8.9512      0.00000
    506       9.0116      0.00000
    507       9.0586      0.00000
    508       9.0642      0.00000
    509       9.1069      0.00000
    510       9.1268      0.00000
    511       9.1542      0.00000
    512       9.2092      0.00000
    513       9.2357      0.00000
    514       9.2388      0.00000
    515       9.2978      0.00000
    516       9.3030      0.00000
    517       9.3605      0.00000
    518       9.3811      0.00000
    519       9.4164      0.00000
    520       9.4741      0.00000
 Fermi energy:         1.1695119870

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2765      1.00000
      2    -140.1657      1.00000
      3    -139.8061      1.00000
      4    -139.7828      1.00000
      5    -138.2552      1.00000
      6    -137.9179      1.00000
      7    -137.7866      1.00000
      8    -137.7662      1.00000
      9    -114.2643      1.00000
     10    -106.8247      1.00000
     11    -106.7784      1.00000
     12    -106.6878      1.00000
     13    -106.6581      1.00000
     14    -106.5051      1.00000
     15    -106.5026      1.00000
     16    -106.4701      1.00000
     17    -106.3692      1.00000
     18    -106.2941      1.00000
     19    -106.2370      1.00000
     20    -106.2083      1.00000
     21    -106.1570      1.00000
     22    -106.1284      1.00000
     23    -105.7900      1.00000
     24     -94.5258      1.00000
     25     -94.5101      1.00000
     26     -94.4519      1.00000
     27     -94.4192      1.00000
     28     -94.3982      1.00000
     29     -94.3384      1.00000
     30     -94.0498      1.00000
     31     -94.0383      1.00000
     32     -94.0252      1.00000
     33     -94.0144      1.00000
     34     -93.9866      1.00000
     35     -93.9620      1.00000
     36     -92.5050      1.00000
     37     -92.4712      1.00000
     38     -92.4386      1.00000
     39     -92.1659      1.00000
     40     -92.1246      1.00000
     41     -92.1122      1.00000
     42     -92.0420      1.00000
     43     -92.0129      1.00000
     44     -91.9832      1.00000
     45     -91.9811      1.00000
     46     -91.9715      1.00000
     47     -91.9588      1.00000
     48     -70.2291      1.00000
     49     -70.1998      1.00000
     50     -70.0674      1.00000
     51     -66.5648      1.00000
     52     -66.5535      1.00000
     53     -66.5437      1.00000
     54     -66.5197      1.00000
     55     -66.5058      1.00000
     56     -66.4978      1.00000
     57     -66.4286      1.00000
     58     -66.4209      1.00000
     59     -66.4017      1.00000
     60     -66.3983      1.00000
     61     -66.3912      1.00000
     62     -66.3713      1.00000
     63     -66.2597      1.00000
     64     -66.2590      1.00000
     65     -66.2432      1.00000
     66     -66.2331      1.00000
     67     -66.2202      1.00000
     68     -66.2138      1.00000
     69     -66.2016      1.00000
     70     -66.1981      1.00000
     71     -66.1628      1.00000
     72     -66.1295      1.00000
     73     -66.0963      1.00000
     74     -66.0655      1.00000
     75     -66.0458      1.00000
     76     -66.0276      1.00000
     77     -65.9963      1.00000
     78     -65.9941      1.00000
     79     -65.9747      1.00000
     80     -65.9630      1.00000
     81     -65.9420      1.00000
     82     -65.9286      1.00000
     83     -65.9172      1.00000
     84     -65.9065      1.00000
     85     -65.8935      1.00000
     86     -65.8873      1.00000
     87     -65.8632      1.00000
     88     -65.8480      1.00000
     89     -65.8254      1.00000
     90     -65.5567      1.00000
     91     -65.5161      1.00000
     92     -65.4833      1.00000
     93     -25.6112      1.00000
     94     -25.2784      1.00000
     95     -24.9217      1.00000
     96     -24.9003      1.00000
     97     -24.8754      1.00000
     98     -24.8018      1.00000
     99     -24.6620      1.00000
    100     -24.6172      1.00000
    101     -24.5845      1.00000
    102     -24.5093      1.00000
    103     -24.2495      1.00000
    104     -24.2069      1.00000
    105     -24.1324      1.00000
    106     -24.1030      1.00000
    107     -23.8561      1.00000
    108     -23.3028      1.00000
    109     -23.2261      1.00000
    110     -23.1236      1.00000
    111     -23.0997      1.00000
    112     -22.8785      1.00000
    113     -22.8284      1.00000
    114     -22.8031      1.00000
    115     -22.6247      1.00000
    116     -22.6168      1.00000
    117     -22.5480      1.00000
    118     -22.5285      1.00000
    119     -22.5247      1.00000
    120     -22.4693      1.00000
    121     -22.3235      1.00000
    122     -22.2996      1.00000
    123     -22.2664      1.00000
    124     -22.2057      1.00000
    125     -22.1856      1.00000
    126     -22.1812      1.00000
    127     -22.1586      1.00000
    128     -22.1014      1.00000
    129     -22.0876      1.00000
    130     -22.0816      1.00000
    131     -22.0557      1.00000
    132     -22.0257      1.00000
    133     -22.0030      1.00000
    134     -21.9802      1.00000
    135     -21.9574      1.00000
    136     -21.9328      1.00000
    137     -21.9215      1.00000
    138     -21.8921      1.00000
    139     -21.8723      1.00000
    140     -21.8522      1.00000
    141     -21.8339      1.00000
    142     -21.8152      1.00000
    143     -21.7935      1.00000
    144     -21.7686      1.00000
    145     -21.7561      1.00000
    146     -21.7239      1.00000
    147     -21.6890      1.00000
    148     -21.6870      1.00000
    149     -21.6681      1.00000
    150     -21.6454      1.00000
    151     -21.6169      1.00000
    152     -21.5805      1.00000
    153     -21.2053      1.00000
    154     -20.7614      1.00000
    155     -20.6371      1.00000
    156     -20.6167      1.00000
    157     -20.4292      1.00000
    158     -20.1149      1.00000
    159     -20.0524      1.00000
    160     -20.0285      1.00000
    161     -19.9508      1.00000
    162     -19.9038      1.00000
    163     -19.8415      1.00000
    164     -19.7656      1.00000
    165     -14.0410      1.00000
    166     -13.2760      1.00000
    167     -13.2280      1.00000
    168     -13.1416      1.00000
    169     -12.9574      1.00000
    170     -12.5601      1.00000
    171     -12.1670      1.00000
    172     -12.1303      1.00000
    173     -12.0964      1.00000
    174     -12.0472      1.00000
    175     -11.7635      1.00000
    176     -11.7358      1.00000
    177     -11.7110      1.00000
    178     -11.4602      1.00000
    179     -11.3267      1.00000
    180     -10.7801      1.00000
    181     -10.7516      1.00000
    182     -10.7112      1.00000
    183     -10.6744      1.00000
    184     -10.4161      1.00000
    185     -10.2680      1.00000
    186     -10.2158      1.00000
    187     -10.1308      1.00000
    188     -10.1163      1.00000
    189     -10.0603      1.00000
    190      -9.9930      1.00000
    191      -9.9002      1.00000
    192      -9.8552      1.00000
    193      -9.7827      1.00000
    194      -9.7394      1.00000
    195      -9.6447      1.00000
    196      -9.6117      1.00000
    197      -9.5082      1.00000
    198      -9.4600      1.00000
    199      -9.3855      1.00000
    200      -9.3343      1.00000
    201      -9.2901      1.00000
    202      -9.2369      1.00000
    203      -9.1063      1.00000
    204      -9.0811      1.00000
    205      -9.0402      1.00000
    206      -8.9996      1.00000
    207      -8.9201      1.00000
    208      -8.8697      1.00000
    209      -8.8369      1.00000
    210      -8.8270      1.00000
    211      -8.8029      1.00000
    212      -8.7857      1.00000
    213      -8.7552      1.00000
    214      -8.7179      1.00000
    215      -8.6671      1.00000
    216      -8.6341      1.00000
    217      -8.5570      1.00000
    218      -8.5475      1.00000
    219      -8.4807      1.00000
    220      -8.4278      1.00000
    221      -8.4009      1.00000
    222      -8.3054      1.00000
    223      -8.2224      1.00000
    224      -8.1796      1.00000
    225      -7.9410      1.00000
    226      -7.8031      1.00000
    227      -7.6131      1.00000
    228      -7.5405      1.00000
    229      -7.4553      1.00000
    230      -7.4296      1.00000
    231      -7.3856      1.00000
    232      -7.3298      1.00000
    233      -7.1326      1.00000
    234      -7.1177      1.00000
    235      -7.0640      1.00000
    236      -7.0408      1.00000
    237      -6.9903      1.00000
    238      -6.9086      1.00000
    239      -6.8799      1.00000
    240      -6.8087      1.00000
    241      -6.7876      1.00000
    242      -6.7278      1.00000
    243      -6.6612      1.00000
    244      -6.6165      1.00000
    245      -6.5768      1.00000
    246      -6.5636      1.00000
    247      -6.5386      1.00000
    248      -6.5174      1.00000
    249      -6.4675      1.00000
    250      -6.4559      1.00000
    251      -6.4283      1.00000
    252      -6.4194      1.00000
    253      -6.4054      1.00000
    254      -6.3882      1.00000
    255      -6.3688      1.00000
    256      -6.3216      1.00000
    257      -6.3079      1.00000
    258      -6.2781      1.00000
    259      -6.2437      1.00000
    260      -6.2293      1.00000
    261      -6.1905      1.00000
    262      -6.1781      1.00000
    263      -6.1662      1.00000
    264      -6.0750      1.00000
    265      -6.0443      1.00000
    266      -6.0231      1.00000
    267      -5.9332      1.00000
    268      -5.9020      1.00000
    269      -5.8367      1.00000
    270      -5.8123      1.00000
    271      -5.7919      1.00000
    272      -5.7900      1.00000
    273      -5.7551      1.00000
    274      -5.7327      1.00000
    275      -5.7219      1.00000
    276      -5.6719      1.00000
    277      -5.6418      1.00000
    278      -5.6257      1.00000
    279      -5.5460      1.00000
    280      -5.5291      1.00000
    281      -5.5042      1.00000
    282      -5.4527      1.00000
    283      -5.4335      1.00000
    284      -5.4165      1.00000
    285      -5.3724      1.00000
    286      -5.3427      1.00000
    287      -5.3295      1.00000
    288      -5.3115      1.00000
    289      -5.3085      1.00000
    290      -5.2701      1.00000
    291      -5.2630      1.00000
    292      -5.2239      1.00000
    293      -5.2038      1.00000
    294      -5.1813      1.00000
    295      -5.1311      1.00000
    296      -5.1226      1.00000
    297      -5.1122      1.00000
    298      -5.0960      1.00000
    299      -5.0839      1.00000
    300      -5.0744      1.00000
    301      -5.0389      1.00000
    302      -5.0294      1.00000
    303      -5.0175      1.00000
    304      -4.9937      1.00000
    305      -4.9744      1.00000
    306      -4.9704      1.00000
    307      -4.9227      1.00000
    308      -4.9115      1.00000
    309      -4.8857      1.00000
    310      -4.8686      1.00000
    311      -4.8231      1.00000
    312      -4.7697      1.00000
    313      -4.6993      1.00000
    314      -4.6680      1.00000
    315      -4.6431      1.00000
    316      -4.6074      1.00000
    317      -4.6055      1.00000
    318      -4.5510      1.00000
    319      -4.5194      1.00000
    320      -4.4857      1.00000
    321      -4.4523      1.00000
    322      -4.3433      1.00000
    323      -4.3421      1.00000
    324      -4.3030      1.00000
    325      -4.3013      1.00000
    326      -4.2861      1.00000
    327      -4.2667      1.00000
    328      -4.2442      1.00000
    329      -4.2166      1.00000
    330      -4.1961      1.00000
    331      -4.1434      1.00000
    332      -4.1303      1.00000
    333      -4.1153      1.00000
    334      -4.0998      1.00000
    335      -4.0701      1.00000
    336      -4.0427      1.00000
    337      -4.0061      1.00000
    338      -3.9918      1.00000
    339      -3.9816      1.00000
    340      -3.9784      1.00000
    341      -3.9586      1.00000
    342      -3.9462      1.00000
    343      -3.9316      1.00000
    344      -3.9113      1.00000
    345      -3.8805      1.00000
    346      -3.8707      1.00000
    347      -3.8394      1.00000
    348      -3.8346      1.00000
    349      -3.8258      1.00000
    350      -3.8117      1.00000
    351      -3.7752      1.00000
    352      -3.7400      1.00000
    353      -3.7212      1.00000
    354      -3.7018      1.00000
    355      -3.6634      1.00000
    356      -3.6267      1.00000
    357      -3.6215      1.00000
    358      -3.5848      1.00000
    359      -3.5269      1.00000
    360      -3.4609      1.00000
    361      -3.4520      1.00000
    362      -3.4147      1.00000
    363      -3.3606      1.00000
    364      -3.3579      1.00000
    365      -3.3222      1.00000
    366      -3.2876      1.00000
    367      -3.2707      1.00000
    368      -3.2567      1.00000
    369      -3.1868      1.00000
    370      -3.0251      1.00000
    371      -2.8820      1.00000
    372      -2.8774      1.00000
    373      -2.8093      1.00000
    374      -2.7785      1.00000
    375      -2.7513      1.00000
    376      -2.7219      1.00000
    377      -2.6880      1.00000
    378      -2.6321      1.00000
    379      -2.4589      1.00000
    380      -2.3482      1.00000
    381      -0.8862      1.00000
    382      -0.8141      1.00000
    383      -0.7766      1.00000
    384      -0.6362      1.00000
    385      -0.5993      1.00000
    386       0.6467      1.00000
    387       3.4186      0.00000
    388       3.8105      0.00000
    389       4.0751      0.00000
    390       4.4380      0.00000
    391       4.5325      0.00000
    392       4.6658      0.00000
    393       4.7173      0.00000
    394       4.8568      0.00000
    395       5.0667      0.00000
    396       5.0846      0.00000
    397       5.2163      0.00000
    398       5.3839      0.00000
    399       5.4471      0.00000
    400       5.4910      0.00000
    401       5.5189      0.00000
    402       5.5598      0.00000
    403       5.6194      0.00000
    404       5.6243      0.00000
    405       5.6990      0.00000
    406       5.7072      0.00000
    407       5.8158      0.00000
    408       5.8487      0.00000
    409       5.9708      0.00000
    410       6.0719      0.00000
    411       6.1649      0.00000
    412       6.1820      0.00000
    413       6.2985      0.00000
    414       6.3277      0.00000
    415       6.3630      0.00000
    416       6.3912      0.00000
    417       6.4792      0.00000
    418       6.5099      0.00000
    419       6.5740      0.00000
    420       6.5827      0.00000
    421       6.6011      0.00000
    422       6.6229      0.00000
    423       6.6795      0.00000
    424       6.7101      0.00000
    425       6.7663      0.00000
    426       6.7935      0.00000
    427       6.8230      0.00000
    428       6.8546      0.00000
    429       6.8702      0.00000
    430       6.8899      0.00000
    431       6.9029      0.00000
    432       6.9495      0.00000
    433       6.9697      0.00000
    434       6.9918      0.00000
    435       7.0103      0.00000
    436       7.0455      0.00000
    437       7.0702      0.00000
    438       7.0816      0.00000
    439       7.1172      0.00000
    440       7.1424      0.00000
    441       7.1571      0.00000
    442       7.1763      0.00000
    443       7.2168      0.00000
    444       7.2523      0.00000
    445       7.3068      0.00000
    446       7.3263      0.00000
    447       7.3602      0.00000
    448       7.3835      0.00000
    449       7.4586      0.00000
    450       7.4848      0.00000
    451       7.5003      0.00000
    452       7.5225      0.00000
    453       7.5301      0.00000
    454       7.5501      0.00000
    455       7.6007      0.00000
    456       7.6258      0.00000
    457       7.6316      0.00000
    458       7.6689      0.00000
    459       7.6743      0.00000
    460       7.6920      0.00000
    461       7.7054      0.00000
    462       7.7461      0.00000
    463       7.7619      0.00000
    464       7.7790      0.00000
    465       7.7930      0.00000
    466       7.8356      0.00000
    467       7.8539      0.00000
    468       7.8986      0.00000
    469       7.9148      0.00000
    470       7.9418      0.00000
    471       7.9576      0.00000
    472       7.9642      0.00000
    473       8.0019      0.00000
    474       8.0447      0.00000
    475       8.0783      0.00000
    476       8.1057      0.00000
    477       8.1345      0.00000
    478       8.1651      0.00000
    479       8.1897      0.00000
    480       8.1921      0.00000
    481       8.2344      0.00000
    482       8.2448      0.00000
    483       8.3076      0.00000
    484       8.3350      0.00000
    485       8.3619      0.00000
    486       8.3921      0.00000
    487       8.4222      0.00000
    488       8.4480      0.00000
    489       8.5100      0.00000
    490       8.5472      0.00000
    491       8.5771      0.00000
    492       8.5904      0.00000
    493       8.6156      0.00000
    494       8.6502      0.00000
    495       8.6873      0.00000
    496       8.7027      0.00000
    497       8.7073      0.00000
    498       8.7329      0.00000
    499       8.8023      0.00000
    500       8.8149      0.00000
    501       8.8755      0.00000
    502       8.8903      0.00000
    503       8.9150      0.00000
    504       8.9339      0.00000
    505       8.9475      0.00000
    506       9.0009      0.00000
    507       9.0521      0.00000
    508       9.0603      0.00000
    509       9.0894      0.00000
    510       9.1189      0.00000
    511       9.1399      0.00000
    512       9.2039      0.00000
    513       9.2138      0.00000
    514       9.2327      0.00000
    515       9.2829      0.00000
    516       9.2978      0.00000
    517       9.3546      0.00000
    518       9.3771      0.00000
    519       9.4096      0.00000
    520       9.4695      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
-79.884  16.082 -16.339   0.009   0.022   0.038   0.009   0.020
 16.082   3.747  -6.503  -0.000  -0.002  -0.007  -0.001  -0.003
-16.339  -6.503  15.841   0.022   0.034   0.038   0.012   0.021
  0.009  -0.000   0.022 -73.380   0.005   0.013 -63.983   0.010
  0.022  -0.002   0.034   0.005 -73.326  -0.007   0.010 -63.932
  0.038  -0.007   0.038   0.013  -0.007 -73.356   0.018   0.003
  0.009  -0.001   0.012 -63.983   0.010   0.018 -55.840   0.012
  0.020  -0.003   0.021   0.010 -63.932   0.003   0.012 -55.793
  0.035  -0.007   0.022   0.018   0.003 -63.955   0.020   0.009
  0.009  -0.001  -0.027   8.503  -0.053  -0.058   4.960  -0.059
  0.018  -0.001  -0.032  -0.053   8.468  -0.088  -0.059   4.919
  0.038   0.003  -0.045  -0.058  -0.088   8.431  -0.065  -0.097
  0.018   0.031  -0.039   0.017   0.010   0.009   0.013   0.009
  0.009   0.028  -0.034  -0.001  -0.000   0.010  -0.003  -0.002
  0.025   0.001  -0.007   0.004  -0.004  -0.006   0.004  -0.006
  0.000   0.045  -0.052   0.010   0.023   0.012   0.009   0.018
  0.015   0.019  -0.027   0.016   0.006   0.017   0.016   0.006
  0.034  -0.015  -0.071  -0.017  -0.008  -0.004  -0.016  -0.005
  0.036  -0.014  -0.064  -0.002  -0.003  -0.008  -0.002  -0.002
 -0.019   0.001   0.005  -0.004  -0.002   0.006  -0.003  -0.003
  0.071  -0.024  -0.109  -0.008  -0.023  -0.010  -0.005  -0.020
  0.019  -0.009  -0.041  -0.008  -0.004  -0.017  -0.006  -0.003
 -0.085  -0.042   0.023   0.037   0.009   0.018   0.035   0.008
 -0.079  -0.037   0.020   0.026   0.022   0.009   0.025   0.022
  0.008  -0.003   0.003  -0.005   0.028  -0.017  -0.004   0.028
 -0.135  -0.060   0.033   0.009   0.045   0.032   0.008   0.043
 -0.052  -0.026   0.014  -0.012   0.003   0.038  -0.013   0.003
  0.004   0.002  -0.001   0.018   0.011   0.030   0.014   0.008
  0.002   0.002   0.009   0.026   0.031   0.030   0.018   0.022
 -0.001   0.001   0.006   0.010   0.021   0.002   0.008   0.015
 -0.002  -0.001   0.000  -0.013  -0.002  -0.022  -0.010  -0.000
  0.000   0.001   0.006   0.002   0.029   0.009   0.001   0.020
  0.002   0.002   0.002  -0.004   0.018   0.026  -0.003   0.014
 -0.000   0.000   0.001  -0.014  -0.000   0.012  -0.011   0.000
 -0.010  -0.001  -0.003  -0.035  -0.033  -0.060  -0.038  -0.031
 -0.006   0.006  -0.002  -0.039  -0.068  -0.069  -0.046  -0.071
  0.000   0.004   0.000  -0.027  -0.035  -0.015  -0.026  -0.040
  0.005  -0.000   0.003   0.022   0.005   0.035   0.025   0.005
 -0.002   0.004  -0.001  -0.015  -0.039  -0.036  -0.012  -0.049
 -0.005   0.001  -0.002  -0.013  -0.039  -0.039  -0.006  -0.041
 -0.000   0.000   0.000   0.012  -0.000  -0.018   0.019  -0.000
 pseudopotential strength for first ion, spin component:           2
-79.917  16.118 -16.338  -0.000   0.004   0.018  -0.001   0.003
 16.118   3.725  -6.566   0.004   0.007   0.004   0.005   0.008
-16.338  -6.566  15.457  -0.005  -0.007  -0.003   0.001  -0.000
 -0.000   0.004  -0.005 -73.507   0.019   0.036 -64.083   0.018
  0.004   0.007  -0.007   0.019 -73.396  -0.011   0.018 -63.989
  0.018   0.004  -0.003   0.036  -0.011 -73.429   0.031  -0.008
 -0.001   0.005   0.001 -64.083   0.018   0.031 -55.922   0.016
  0.003   0.008  -0.000   0.018 -63.989  -0.008   0.016 -55.842
  0.016   0.005  -0.001   0.031  -0.008 -64.017   0.028  -0.005
 -0.021  -0.011   0.034   8.418   0.001   0.010   4.875  -0.004
 -0.030  -0.016   0.048   0.001   8.474  -0.017  -0.004   4.922
 -0.014  -0.015   0.028   0.010  -0.017   8.455   0.003  -0.022
  0.041  -0.002   0.025   0.010  -0.002  -0.005   0.010  -0.000
  0.024   0.001   0.018  -0.007  -0.008  -0.002  -0.004  -0.006
  0.045  -0.009   0.011   0.002  -0.005  -0.007   0.001  -0.004
 -0.007   0.009   0.023  -0.002   0.007  -0.007  -0.000   0.009
  0.043  -0.007   0.023   0.007  -0.000   0.010   0.007   0.001
 -0.017   0.007  -0.055  -0.001   0.010   0.020   0.000   0.007
 -0.003   0.005  -0.047   0.013   0.014   0.010   0.013   0.013
 -0.043   0.007   0.004  -0.003   0.007   0.005  -0.004   0.009
  0.037   0.003  -0.075   0.010   0.007   0.024   0.007   0.006
 -0.030   0.008  -0.031   0.001   0.006  -0.000  -0.003   0.004
 -0.000  -0.022   0.014  -0.012  -0.014  -0.033  -0.013  -0.014
 -0.012  -0.020   0.012  -0.021  -0.020  -0.014  -0.021  -0.020
  0.037  -0.000   0.005   0.006  -0.015   0.002   0.006  -0.015
 -0.052  -0.031   0.011  -0.014  -0.022  -0.040  -0.014  -0.023
  0.020  -0.013   0.009  -0.002  -0.009  -0.013  -0.003  -0.010
  0.008   0.001  -0.020   0.003  -0.003   0.005   0.002  -0.002
  0.007   0.000  -0.022   0.005   0.002   0.001   0.002   0.001
  0.001  -0.000  -0.005   0.002   0.004  -0.004   0.002   0.003
 -0.005  -0.001   0.014  -0.004   0.004  -0.003  -0.003   0.004
  0.003  -0.000  -0.009  -0.004   0.005  -0.001  -0.003   0.002
  0.005   0.001  -0.014  -0.008   0.002   0.004  -0.006   0.001
  0.000   0.000   0.000  -0.009  -0.000   0.004  -0.006  -0.000
 -0.009  -0.010  -0.000  -0.012   0.019  -0.007  -0.012   0.016
 -0.004  -0.009  -0.004   0.003   0.006   0.014  -0.001   0.002
  0.001  -0.001  -0.002  -0.018  -0.008   0.019  -0.015  -0.009
  0.004   0.007   0.002   0.008  -0.034  -0.004   0.009  -0.028
 -0.001  -0.004  -0.002   0.019   0.002   0.002   0.017  -0.002
 -0.005  -0.006  -0.000   0.032  -0.005   0.005   0.029  -0.005
 -0.001  -0.000   0.002   0.032   0.001  -0.021   0.030   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.218  -0.001   0.087   0.114   0.007  -0.093  -0.122  -0.007   0.004   0.005   0.002  -0.163  -0.145  -0.014  -0.226
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.087  -0.002   2.303   0.276   0.322  -0.339  -0.295  -0.344   0.011   0.008   0.009   0.018   0.033  -0.024   0.034
  0.001   0.114  -0.002   0.276   2.445   0.412  -0.295  -0.490  -0.440   0.008   0.015   0.011   0.022   0.021   0.003   0.037
  0.001   0.007  -0.002   0.322   0.412   2.615  -0.344  -0.440  -0.672   0.009   0.011   0.019   0.093   0.032  -0.011   0.096
 -0.000  -0.093   0.001  -0.339  -0.295  -0.344   0.382   0.315   0.368  -0.010  -0.008  -0.010  -0.019  -0.036   0.025  -0.037
 -0.001  -0.122   0.002  -0.295  -0.490  -0.440   0.315   0.542   0.469  -0.008  -0.014  -0.012  -0.024  -0.023  -0.003  -0.041
 -0.001  -0.007   0.002  -0.344  -0.440  -0.672   0.368   0.469   0.739  -0.010  -0.012  -0.019  -0.102  -0.035   0.012  -0.105
 -0.000   0.004  -0.000   0.011   0.008   0.009  -0.010  -0.008  -0.010   0.000   0.000   0.000   0.000   0.000  -0.000   0.001
 -0.001   0.005  -0.000   0.008   0.015   0.011  -0.008  -0.014  -0.012   0.000   0.000   0.000   0.001   0.000  -0.001   0.001
 -0.000   0.002  -0.000   0.009   0.011   0.019  -0.010  -0.012  -0.019   0.000   0.000   0.001   0.003   0.001  -0.000   0.003
 -0.001  -0.163   0.000   0.018   0.022   0.093  -0.019  -0.024  -0.102   0.000   0.001   0.003   1.961  -0.030  -0.010  -0.042
 -0.001  -0.145   0.000   0.033   0.021   0.032  -0.036  -0.023  -0.035   0.000   0.000   0.001  -0.030   1.978  -0.003  -0.035
 -0.000  -0.014  -0.000  -0.024   0.003  -0.011   0.025  -0.003   0.012  -0.000  -0.001  -0.000  -0.010  -0.003   2.001  -0.005
 -0.001  -0.226   0.000   0.034   0.037   0.096  -0.037  -0.041  -0.105   0.001   0.001   0.003  -0.042  -0.035  -0.005   1.948
 -0.000  -0.098   0.000   0.045   0.026   0.021  -0.050  -0.028  -0.022   0.002   0.001   0.000  -0.025  -0.016  -0.008  -0.028
 -0.000   0.014   0.000  -0.024  -0.022  -0.034   0.027   0.024   0.037  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.002
 -0.000   0.013   0.000  -0.020  -0.022  -0.023   0.022   0.024   0.025  -0.001  -0.001  -0.001   0.002  -0.009  -0.001   0.002
  0.000  -0.008  -0.000   0.003  -0.006   0.005  -0.003   0.007  -0.006   0.000  -0.000   0.000   0.004  -0.001  -0.014  -0.001
 -0.001   0.025   0.000  -0.023  -0.038  -0.046   0.025   0.042   0.050  -0.001  -0.001  -0.001   0.002   0.002  -0.001  -0.009
 -0.000   0.005   0.000  -0.010  -0.015  -0.024   0.010   0.016   0.026  -0.000  -0.000  -0.001   0.003   0.002   0.003   0.001
 -0.000   0.002   0.000  -0.004  -0.003  -0.005   0.004   0.003   0.005  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.002   0.000  -0.003  -0.003  -0.003   0.003   0.003   0.003  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.001  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.007   0.004   0.006   0.007  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.002   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.002   0.000  -0.012  -0.011  -0.019   0.010   0.010   0.015  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.001
 -0.001   0.005   0.000  -0.019  -0.021  -0.024   0.015   0.018   0.021  -0.000  -0.000  -0.001   0.003   0.003   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.009  -0.002   0.002   0.006   0.003  -0.000  -0.000  -0.000  -0.001   0.004   0.001  -0.001
  0.001  -0.003  -0.000   0.011   0.012   0.019  -0.010  -0.012  -0.016   0.000   0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000   0.002   0.000  -0.003  -0.017  -0.005   0.003   0.011   0.005  -0.000  -0.000  -0.000   0.002  -0.001   0.002   0.003
 -0.001   0.003   0.000  -0.004  -0.012  -0.018   0.006   0.011   0.014  -0.000  -0.000  -0.000   0.002  -0.003   0.000   0.004
  0.000  -0.000   0.000   0.005   0.000  -0.003  -0.003   0.000   0.002   0.000  -0.000  -0.000  -0.002   0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.001  -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  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.622   0.001  -0.272  -0.349  -0.341   0.296   0.380   0.372  -0.008  -0.011  -0.010  -0.135  -0.112  -0.031  -0.171
  0.000   0.001  -0.000   0.001   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000  -0.272   0.001  -0.116  -0.127  -0.128   0.124   0.141   0.143  -0.004  -0.004  -0.004  -0.078  -0.079   0.015  -0.043
 -0.001  -0.349   0.001  -0.127  -0.177  -0.163   0.141   0.195   0.182  -0.004  -0.005  -0.005  -0.046  -0.068  -0.060  -0.101
 -0.001  -0.341   0.001  -0.128  -0.163  -0.181   0.143   0.182   0.200  -0.004  -0.005  -0.005  -0.086  -0.039   0.014  -0.111
  0.000   0.296  -0.001   0.124   0.141   0.143  -0.131  -0.157  -0.159   0.004   0.005   0.005   0.085   0.086  -0.017   0.046
  0.001   0.380  -0.001   0.141   0.195   0.182  -0.157  -0.214  -0.203   0.005   0.006   0.006   0.050   0.074   0.065   0.110
  0.001   0.372  -0.001   0.143   0.182   0.200  -0.159  -0.203  -0.221   0.005   0.006   0.006   0.094   0.042  -0.015   0.121
 -0.000  -0.008   0.000  -0.004  -0.004  -0.004   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.003  -0.003   0.001  -0.002
 -0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.002  -0.003  -0.002  -0.004
 -0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.001   0.001  -0.004
 -0.000  -0.135   0.001  -0.078  -0.046  -0.086   0.085   0.050   0.094  -0.003  -0.002  -0.003  -0.021  -0.021  -0.008  -0.033
 -0.000  -0.112   0.001  -0.079  -0.068  -0.039   0.086   0.074   0.042  -0.003  -0.003  -0.001  -0.021  -0.014  -0.006  -0.029
 -0.000  -0.031   0.000   0.015  -0.060   0.014  -0.017   0.065  -0.015   0.001  -0.002   0.001  -0.008  -0.006   0.005  -0.008
 -0.001  -0.171   0.001  -0.043  -0.101  -0.111   0.046   0.110   0.121  -0.002  -0.004  -0.004  -0.033  -0.029  -0.008  -0.038
 -0.000  -0.097   0.001   0.008  -0.036  -0.081  -0.008   0.040   0.088   0.000  -0.001  -0.003  -0.018  -0.017  -0.004  -0.022
 -0.000   0.011  -0.000   0.004   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000  -0.003   0.001   0.004   0.004
 -0.000   0.008  -0.000   0.004   0.004   0.004  -0.003  -0.004  -0.004   0.000   0.000   0.000   0.000  -0.003   0.000   0.003
 -0.000   0.003  -0.000   0.001   0.003   0.002  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.004   0.000  -0.008  -0.000
 -0.000   0.013  -0.000   0.004   0.007   0.006  -0.005  -0.006  -0.006   0.000   0.000   0.000   0.003   0.003  -0.000  -0.002
 -0.000   0.010  -0.000   0.004   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.005   0.002   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   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.001   0.005  -0.000   0.000   0.003   0.000  -0.003  -0.003  -0.003   0.000   0.000   0.000   0.006   0.001  -0.001   0.002
  0.001   0.006  -0.000   0.000   0.001   0.002  -0.003  -0.004  -0.004   0.000   0.000   0.000   0.006   0.006   0.000   0.005
  0.000  -0.000   0.000  -0.001  -0.002   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.005   0.004   0.001
 -0.001  -0.005   0.000  -0.001  -0.004  -0.001   0.003   0.003   0.003  -0.000  -0.000  -0.000  -0.002  -0.003   0.005  -0.005
  0.001   0.002  -0.000   0.002  -0.002   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.001   0.001   0.005   0.006
  0.001   0.004  -0.000   0.004   0.000  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.001  -0.002   0.000   0.006
 -0.000   0.000  -0.000   0.003   0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.003  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2577: real time      0.2586
    STRESS:  cpu time      2.6777: real time      2.6850
    FORCOR:  cpu time      0.4166: real time      0.4180
    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   961.01489   961.01489   961.01489
  Ewald     234.63780  1999.05210 -3709.56476  1664.65686  -708.39717  1780.98690
  Hartree 23321.16865 24909.17958 19736.99247  1500.60117  -693.94230  1623.53494
  E(xc)   -4580.18917 -4580.32875 -4579.37693     0.35917    -0.14974     0.23709
  Local  -38906.99926-42264.68426-31384.09917 -3163.72919  1409.08446 -3397.71407
  n-local   424.96295   430.34224   416.90131    -3.70224     8.54182     1.24003
  augment  3759.14306  3759.55059  3761.66927     0.26274    -1.08450    -1.06146
  Kinetic 14782.47619 14781.90442 14792.58639     1.53664   -14.27532    -7.20218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.78488    -3.96919    -3.87654    -0.01486    -0.22275     0.02126
  in kB      -2.54589    -2.66987    -2.60755    -0.00999    -0.14983     0.01430
  external pressure =       -2.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.90
      direct lattice vectors                 reciprocal lattice vectors
    13.741703863  0.061951126  0.030131110     0.072583497  0.041839314 -0.000428517
    -6.821509108 11.834568346  0.049553567    -0.000378874  0.084281921 -0.000497408
     0.036454972  0.086381725 14.608953866    -0.000148419 -0.000372178  0.068453742

  length of vectors
    13.741876542 13.659884699 14.609254732     0.083779925  0.084284241  0.068454915


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.387E+03 0.130E+03 0.580E+02   -.389E+03 -.134E+03 -.638E+02   0.229E+01 0.413E+01 0.574E+01
   -.198E+03 0.155E+03 -.210E+03   0.202E+03 -.149E+03 0.212E+03   -.350E+01 -.595E+01 -.169E+01
   -.338E+03 0.381E+03 -.212E+03   0.342E+03 -.375E+03 0.213E+03   -.446E+01 -.590E+01 -.164E+01
   0.257E+03 -.124E+03 0.100E+03   -.262E+03 0.117E+03 -.103E+03   0.530E+01 0.732E+01 0.228E+01
   0.291E+03 -.273E+03 0.303E+03   -.296E+03 0.267E+03 -.306E+03   0.445E+01 0.617E+01 0.229E+01
   0.233E+03 -.177E+03 0.182E+03   -.235E+03 0.170E+03 -.180E+03   0.150E+01 0.765E+01 -.274E+01
   0.413E+03 -.112E+03 0.313E+03   -.417E+03 0.106E+03 -.312E+03   0.336E+01 0.624E+01 -.116E+01
   -.282E+03 0.937E+02 -.266E+03   0.285E+03 -.881E+02 0.264E+03   -.307E+01 -.560E+01 0.230E+01
   -.585E+03 0.164E+03 -.364E+03   0.591E+03 -.159E+03 0.361E+03   -.605E+01 -.493E+01 0.288E+01
   -.179E+03 -.131E+03 0.111E+03   0.178E+03 0.130E+03 -.110E+03   0.653E+00 0.142E+01 -.871E+00
   0.263E+03 -.407E+02 0.145E+03   -.262E+03 0.402E+02 -.144E+03   -.285E+00 0.457E+00 -.997E+00
   -.520E+02 0.185E+03 0.143E+03   0.481E+02 -.188E+03 -.146E+03   0.386E+01 0.307E+01 0.333E+01
   -.284E+03 0.787E+01 -.103E+03   0.284E+03 -.724E+01 0.102E+03   0.275E+00 -.624E+00 0.118E+01
   0.827E+02 -.168E+03 -.938E+02   -.791E+02 0.173E+03 0.976E+02   -.361E+01 -.499E+01 -.387E+01
   0.166E+03 0.159E+03 -.708E+02   -.166E+03 -.157E+03 0.703E+02   -.293E+00 -.153E+01 0.521E+00
   -.116E+03 0.277E+03 0.148E+03   0.110E+03 -.273E+03 -.150E+03   0.534E+01 -.399E+01 0.185E+01
   -.180E+03 -.191E+03 0.206E+03   0.184E+03 0.188E+03 -.198E+03   -.402E+01 0.313E+01 -.800E+01
   -.394E+03 -.142E+03 0.404E+03   0.398E+03 0.141E+03 -.398E+03   -.313E+01 0.139E+01 -.617E+01
   0.677E+02 0.421E+03 0.294E+03   -.706E+02 -.413E+03 -.297E+03   0.282E+01 -.803E+01 0.321E+01
   -.193E+02 -.314E+03 -.251E+03   0.209E+02 0.306E+03 0.252E+03   -.155E+01 0.800E+01 -.142E+01
   0.218E+03 0.145E+03 -.291E+03   -.221E+03 -.144E+03 0.284E+03   0.289E+01 -.842E+00 0.753E+01
   -.625E+02 -.536E+03 -.285E+03   0.677E+02 0.538E+03 0.287E+03   -.514E+01 -.152E+01 -.238E+01
   0.404E+03 0.178E+03 -.280E+03   -.408E+03 -.175E+03 0.272E+03   0.359E+01 -.290E+01 0.826E+01
   -.323E+02 -.983E+02 -.581E+02   0.326E+02 0.987E+02 0.585E+02   -.372E+00 -.508E+00 -.394E+00
   -.146E+02 -.121E+03 -.129E+03   0.149E+02 0.120E+03 0.133E+03   -.371E+00 0.146E+01 -.464E+01
   0.135E+03 0.362E+02 -.110E+03   -.139E+03 -.367E+02 0.108E+03   0.344E+01 0.490E+00 0.252E+01
   0.186E+03 0.892E+02 -.885E+02   -.188E+03 -.873E+02 0.849E+02   0.252E+01 -.190E+01 0.377E+01
   0.114E+03 -.180E+02 -.401E+02   -.112E+03 0.199E+02 0.375E+02   -.176E+01 -.199E+01 0.269E+01
   0.456E+02 -.218E+03 -.127E+03   -.451E+02 0.217E+03 0.131E+03   -.514E+00 0.553E+00 -.425E+01
   -.836E+02 0.761E+02 -.567E+02   0.835E+02 -.757E+02 0.569E+02   0.106E+00 -.429E+00 -.202E+00
   0.247E+02 0.134E+03 0.869E+02   -.254E+02 -.134E+03 -.912E+02   0.765E+00 -.655E+00 0.443E+01
   -.139E+03 -.159E+01 0.520E+02   0.141E+03 0.105E-01 -.482E+02   -.257E+01 0.164E+01 -.399E+01
   -.373E+01 0.185E+03 0.162E+03   0.336E+01 -.184E+03 -.167E+03   0.388E+00 -.121E+01 0.484E+01
   0.168E+02 0.963E+02 0.814E+02   -.170E+02 -.968E+02 -.816E+02   0.194E+00 0.553E+00 0.134E+00
   -.175E+03 -.982E+02 0.163E+03   0.178E+03 0.989E+02 -.161E+03   -.349E+01 -.703E+00 -.195E+01
   0.908E+02 -.653E+02 0.774E+02   -.903E+02 0.649E+02 -.771E+02   -.526E+00 0.430E+00 -.227E+00
   -.106E+03 0.579E+01 0.597E+02   0.104E+03 -.784E+01 -.568E+02   0.177E+01 0.215E+01 -.299E+01
   -.174E+03 0.222E+02 -.197E+03   0.176E+03 -.461E+02 0.213E+03   -.179E+01 0.240E+02 -.155E+02
   -.137E+03 0.653E+01 -.298E+03   0.138E+03 -.350E+02 0.314E+03   -.108E+01 0.286E+02 -.159E+02
   0.174E+03 -.137E+03 -.334E+03   -.166E+03 0.149E+03 0.359E+03   -.782E+01 -.123E+02 -.256E+02
   -.284E+03 -.389E+02 0.217E+03   0.306E+03 0.415E+02 -.223E+03   -.227E+02 -.263E+01 0.647E+01
   0.164E+03 -.141E+02 0.235E+03   -.168E+03 0.417E+02 -.248E+03   0.421E+01 -.277E+02 0.131E+02
   0.175E+03 0.286E+01 -.345E+03   -.165E+03 0.683E+01 0.369E+03   -.102E+02 -.974E+01 -.240E+02
   -.777E+02 -.132E+03 0.136E+03   0.105E+03 0.121E+03 -.138E+03   -.270E+02 0.102E+02 0.198E+01
   0.499E+02 -.218E+03 -.246E+03   -.292E+02 0.233E+03 0.268E+03   -.208E+02 -.152E+02 -.220E+02
   0.159E+03 -.187E+02 0.219E+03   -.161E+03 0.433E+02 -.234E+03   0.257E+01 -.247E+02 0.151E+02
   0.678E+02 0.568E+02 0.390E+03   -.666E+02 -.299E+02 -.408E+03   -.116E+01 -.271E+02 0.175E+02
   -.329E+01 -.691E+02 -.339E+03   0.555E+01 0.425E+02 0.355E+03   -.228E+01 0.268E+02 -.157E+02
   -.108E+03 0.699E+02 0.318E+03   0.125E+03 -.695E+02 -.325E+03   -.164E+02 -.434E+00 0.766E+01
   0.207E+03 -.154E+02 -.179E+03   -.227E+03 0.130E+02 0.181E+03   0.193E+02 0.244E+01 -.124E+01
   -.156E+03 0.169E+03 0.240E+03   0.146E+03 -.183E+03 -.260E+03   0.102E+02 0.143E+02 0.208E+02
   -.211E+02 -.135E+03 -.424E+03   0.722E+01 0.137E+03 0.434E+03   0.140E+02 -.197E+01 -.991E+01
   -.493E+02 0.198E+03 0.263E+03   0.285E+02 -.213E+03 -.285E+03   0.209E+02 0.154E+02 0.217E+02
   0.718E+02 0.131E+03 -.125E+03   -.956E+02 -.119E+03 0.129E+03   0.239E+02 -.123E+02 -.442E+01
   -.167E+03 0.570E+02 0.413E+03   0.159E+03 -.678E+02 -.439E+03   0.818E+01 0.109E+02 0.256E+02
   -.229E+03 -.294E+03 0.119E+03   0.223E+03 0.325E+03 -.112E+03   0.629E+01 -.315E+02 -.713E+01
   -.167E+03 -.304E+03 0.360E+02   0.159E+03 0.336E+03 -.303E+02   0.780E+01 -.328E+02 -.573E+01
   0.391E+03 -.584E+02 -.213E+02   -.419E+03 0.441E+02 0.350E+02   0.276E+02 0.144E+02 -.137E+02
   -.231E+03 0.243E+03 -.209E+03   0.241E+03 -.250E+03 0.223E+03   -.961E+01 0.666E+01 -.144E+02
   -.971E+02 -.362E+03 0.105E+03   0.836E+02 0.394E+03 -.105E+03   0.136E+02 -.319E+02 -.194E+00
   0.427E+03 -.162E+03 -.425E+01   -.456E+03 0.160E+03 0.173E+02   0.293E+02 0.141E+01 -.131E+02
   -.190E+03 0.233E+03 -.164E+03   0.199E+03 -.243E+03 0.176E+03   -.908E+01 0.102E+02 -.116E+02
   0.417E+03 -.225E+03 0.727E+02   -.448E+03 0.222E+03 -.617E+02   0.312E+02 0.306E+01 -.110E+02
   -.685E+02 0.343E+03 0.446E+02   0.918E+02 -.353E+03 -.287E+02   -.234E+02 0.103E+02 -.160E+02
   0.165E+03 -.305E+03 0.107E+03   -.175E+03 0.314E+03 -.118E+03   0.100E+02 -.891E+01 0.105E+02
   -.387E+03 0.196E+03 -.559E+02   0.418E+03 -.192E+03 0.458E+02   -.306E+02 -.315E+01 0.102E+02
   0.271E+03 -.297E+03 0.161E+03   -.284E+03 0.311E+03 -.171E+03   0.128E+02 -.147E+02 0.977E+01
   0.621E+02 -.278E+03 -.371E+02   -.833E+02 0.284E+03 0.220E+02   0.213E+02 -.574E+01 0.152E+02
   -.427E+03 0.339E+02 0.624E+02   0.455E+03 -.205E+02 -.774E+02   -.285E+02 -.135E+02 0.150E+02
   -.413E+03 0.252E+03 -.207E+02   0.441E+03 -.251E+03 0.464E+01   -.283E+02 -.477E+00 0.161E+02
   0.173E+03 0.316E+03 -.130E+03   -.160E+03 -.346E+03 0.129E+03   -.134E+02 0.307E+02 0.163E+01
   0.184E+03 0.283E+03 -.926E+02   -.177E+03 -.314E+03 0.860E+02   -.716E+01 0.308E+02 0.668E+01
   0.159E+03 0.353E+03 -.224E+02   -.152E+03 -.386E+03 0.177E+02   -.714E+01 0.341E+02 0.472E+01
   0.600E+02 -.113E+03 -.309E+03   -.381E+02 0.117E+03 0.333E+03   -.219E+02 -.400E+01 -.241E+02
   0.462E+02 -.226E+03 -.351E+03   -.226E+02 0.238E+03 0.372E+03   -.237E+02 -.119E+02 -.203E+02
   0.868E+02 0.106E+03 -.328E+03   -.982E+02 -.848E+02 0.346E+03   0.115E+02 -.209E+02 -.181E+02
   -.538E+02 0.264E+03 0.322E+03   0.306E+02 -.279E+03 -.346E+03   0.234E+02 0.146E+02 0.238E+02
   -.102E+03 -.101E+03 0.244E+03   0.116E+03 0.780E+02 -.257E+03   -.137E+02 0.227E+02 0.130E+02
   0.205E+03 0.161E+03 -.333E+03   -.218E+03 -.139E+03 0.350E+03   0.136E+02 -.223E+02 -.170E+02
   -.625E+02 0.129E+03 0.330E+03   0.410E+02 -.134E+03 -.354E+03   0.216E+02 0.560E+01 0.246E+02
   0.126E+03 0.118E+03 -.197E+03   -.145E+03 -.103E+03 0.209E+03   0.193E+02 -.155E+02 -.117E+02
   -.125E+03 -.119E+03 0.219E+03   0.145E+03 0.104E+03 -.232E+03   -.196E+02 0.152E+02 0.127E+02
   -.168E+03 -.153E+03 0.412E+03   0.180E+03 0.131E+03 -.428E+03   -.115E+02 0.213E+02 0.167E+02
   0.688E+02 -.375E+03 -.398E+03   -.458E+02 0.389E+03 0.422E+03   -.231E+02 -.139E+02 -.238E+02
   -.416E+02 0.290E+03 0.392E+03   0.179E+02 -.301E+03 -.412E+03   0.238E+02 0.111E+02 0.202E+02
   0.238E+03 -.960E+02 0.381E+03   -.251E+03 0.947E+02 -.403E+03   0.128E+02 0.137E+01 0.221E+02
   -.191E+03 0.702E+02 -.386E+03   0.201E+03 -.681E+02 0.405E+03   -.990E+01 -.213E+01 -.195E+02
   0.241E+03 -.949E+02 0.439E+03   -.250E+03 0.923E+02 -.458E+03   0.891E+01 0.255E+01 0.197E+02
   0.179E+03 -.167E+02 0.290E+03   -.175E+03 0.370E+02 -.312E+03   -.401E+01 -.204E+02 0.219E+02
   -.167E+03 0.469E+01 -.273E+03   0.160E+03 -.237E+02 0.294E+03   0.644E+01 0.191E+02 -.211E+02
   -.336E+03 0.180E+03 -.487E+03   0.347E+03 -.180E+03 0.511E+03   -.117E+02 -.382E+00 -.234E+02
   0.114E+03 -.238E+03 -.714E+02   -.117E+03 0.251E+03 0.512E+02   0.348E+01 -.133E+02 0.204E+02
   0.140E+03 -.278E+03 -.229E+03   -.146E+03 0.294E+03 0.222E+03   0.630E+01 -.159E+02 0.738E+01
   0.126E+03 0.282E+03 -.858E+02   -.127E+03 -.299E+03 0.601E+02   0.671E+00 0.169E+02 0.258E+02
   -.485E+03 0.465E+02 0.518E+02   0.509E+03 -.523E+02 -.591E+02   -.234E+02 0.584E+01 0.730E+01
   0.222E+03 0.385E+03 0.261E+01   -.228E+03 -.408E+03 -.274E+02   0.526E+01 0.225E+02 0.249E+02
   0.109E+03 0.268E+03 -.630E+01   -.109E+03 -.290E+03 -.166E+02   0.258E+00 0.227E+02 0.230E+02
   -.356E+03 0.616E+02 -.689E+02   0.380E+03 -.677E+02 0.502E+02   -.238E+02 0.610E+01 0.188E+02
   -.579E+03 0.654E+02 0.125E+03   0.598E+03 -.698E+02 -.134E+03   -.195E+02 0.439E+01 0.863E+01
   0.168E+03 -.394E+03 -.160E+03   -.169E+03 0.410E+03 0.152E+03   0.995E+00 -.157E+02 0.894E+01
   0.425E+03 -.580E+02 -.127E+03   -.444E+03 0.623E+02 0.134E+03   0.187E+02 -.426E+01 -.746E+01
   -.849E+02 0.306E+03 0.169E+03   0.850E+02 -.323E+03 -.160E+03   -.427E-01 0.170E+02 -.817E+01
   0.535E+03 -.341E+02 -.688E+02   -.555E+03 0.382E+02 0.762E+02   0.203E+02 -.418E+01 -.736E+01
   0.365E+03 -.513E+02 0.995E+02   -.389E+03 0.578E+02 -.809E+02   0.250E+02 -.660E+01 -.187E+02
   -.123E+03 0.229E+03 0.103E+03   0.126E+03 -.242E+03 -.821E+02   -.286E+01 0.134E+02 -.206E+02
   -.181E+03 0.396E+03 0.231E+03   0.188E+03 -.412E+03 -.223E+03   -.693E+01 0.162E+02 -.739E+01
   -.179E+03 -.324E+03 -.208E+02   0.184E+03 0.350E+03 0.444E+02   -.497E+01 -.259E+02 -.236E+02
   -.986E+02 -.264E+03 0.391E+02   0.991E+02 0.286E+03 -.156E+02   -.494E+00 -.218E+02 -.236E+02
   -.200E+03 -.416E+03 0.103E+03   0.201E+03 0.434E+03 -.787E+02   -.142E+01 -.185E+02 -.243E+02
 -----------------------------------------------------------------------------------------------
   0.502E+01 -.376E+00 -.279E+01   -.426E-12 0.159E-11 -.142E-12   -.489E+01 0.361E+00 0.253E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.23587      4.15915      5.46153         0.003860     -0.031843     -0.019766
      1.54517      5.26669     11.33057         0.001609      0.036267      0.006483
      8.43137      1.30409      6.42857        -0.006408      0.019911     -0.004869
     -1.50794     10.70369      8.24437         0.016529      0.007773      0.002976
      5.41982      6.71382      3.33851        -0.000410      0.009098      0.004299
     -2.98887      8.03137      8.14809         0.012325     -0.013251      0.017836
      3.75355      4.10239      3.32979        -0.020245     -0.012759     -0.024247
      3.18233      7.89808     11.28563        -0.011347     -0.003715     -0.016524
      9.94330      3.94803      6.53250         0.057401     -0.000232     -0.000107
     -3.65462     11.89897     13.13338        -0.002895     -0.020285      0.002989
     -1.51312      2.77396     13.03470         0.013491     -0.007634      0.002768
      5.38393      9.21290     13.17319        -0.003783     -0.005414     -0.005853
      8.46859      9.21371      1.65015        -0.022012      0.006102     -0.012089
      1.57448      2.78942      1.52868         0.014283      0.020141     -0.001690
     10.60711      0.07995      1.55903         0.006324      0.015740     -0.018327
     -1.49757      5.33435      8.19220         0.014778      0.016066      0.009850
      3.14000      7.88160      8.24145         0.008508     -0.017224      0.003833
      9.99238      3.91875      3.39430        -0.004909     -0.005244      0.020184
      5.31164      1.33316      3.38135        -0.011462      0.015142     -0.007175
      1.65720     10.66184     11.25163        -0.000267     -0.019283      0.004201
     -3.03439      8.06322     11.29464         0.007062      0.004798     -0.015277
      8.42871      6.72604      6.45748         0.029353      0.052919      0.011357
      3.82318      4.10835      6.44204        -0.036113      0.015430     -0.004735
     -1.50629      2.69907      1.62368        -0.014506     -0.022009     -0.008524
     -1.43123     10.75987     11.37844        -0.012791     -0.019001      0.023373
     -1.47667      5.32193     11.39137        -0.035529     -0.005670      0.007836
      5.37742      1.33846      6.51870        -0.043029      0.039567     -0.000887
      5.41291      9.18365      1.70076         0.017005     -0.027022     -0.034716
      5.38316      6.83305      6.47243        -0.027195     -0.001340      0.034954
     -3.66381     11.82276      1.61615         0.005174      0.018835     -0.008278
      1.53881      5.18064      8.19952         0.000488      0.019377     -0.044503
      1.56399     10.68013      8.17388        -0.028135     -0.012797      0.002130
      8.40607      1.21392      3.29877         0.007320      0.019422     -0.036909
      8.45156      9.28773     13.06320         0.018958      0.016708     -0.004306
      8.44723      6.68184      3.27442         0.008307      0.005994      0.039100
     10.65308      0.15759     13.09352         0.031736     -0.012444      0.038173
      1.54707      2.79201     12.98323        -0.065967      0.000206      0.048177
     11.72272      1.34406      1.95778         0.006272      0.050593     -0.003645
     -1.88944      9.35370     11.70080         0.013814      0.063650     -0.017535
      0.01831      5.51065     11.85692        -0.001416     -0.006185     -0.019254
     -1.75086      7.01735      7.99746        -0.024880      0.017556      0.018845
      1.95519      6.62207      7.93007        -0.010363     -0.067307      0.007828
      6.87637      1.48264      6.93044         0.035499     -0.014137     -0.016082
      4.90652     10.90676     13.12532        -0.035642      0.043032      0.011896
      6.82369      9.51038      2.17774        -0.028190     -0.017502     -0.021907
     -4.79510     10.65125     12.73648        -0.008302     -0.049048     -0.001158
      8.91690      2.59281      2.94058        -0.012627     -0.056875      0.024512
      4.94950      5.41191      6.80921        -0.002872      0.053437      0.006666
      4.83290      2.93021      3.14972        -0.025070     -0.014299     -0.023498
      2.01003      9.00547     11.28299         0.013177      0.008051     -0.026802
      0.06063     10.45215      7.81892         0.024945      0.013030      0.015678
      8.65790      4.98425      6.60159         0.054420     -0.011651      0.010229
      0.13305      2.46168     12.51486         0.061007      0.022322      0.026240
      2.14761      1.13143      1.63937         0.056224     -0.040604      0.003545
      6.95261      6.51272      2.81034         0.022827      0.008371      0.019410
     11.38309      3.80533      2.35583         0.013489     -0.039349     -0.007845
     -2.29497     11.81058     12.04760         0.031032     -0.043053     -0.016975
     -2.07615      4.19121     12.21112         0.037407      0.047301     -0.023889
     11.08246      4.35147      7.54982        -0.067161     -0.010642     -0.052615
      4.39211      7.84585      7.01714         0.031846     -0.041425     -0.008296
      4.82036      0.25428      7.47876         0.024001      0.009373     -0.020633
      4.31991      8.19266     12.35600        -0.005518      0.033117     -0.006734
      4.83903      8.06371      2.61838         0.032678      0.011041     -0.009037
      4.34365      0.20521      2.49040        -0.033604     -0.013854     -0.030425
     -4.19763      7.68508      7.17417         0.006514     -0.027041      0.000401
      2.11074      3.92365     12.06993        -0.022139     -0.007114      0.009105
      2.52256      3.93081      2.33224         0.012352     -0.001360      0.030554
      2.68151     11.66943     12.20502         0.018552     -0.025612      0.003124
      9.06314      7.78849      2.43560        -0.038823     -0.041036      0.031802
      2.09911     11.72539      7.16547        -0.024589      0.003759      0.002398
      2.53647      4.19108      7.62781        -0.039565      0.042708      0.017200
     -4.41191      8.19816     12.34013        -0.024733      0.043089      0.030575
      9.25152      0.12965      2.65344        -0.047014      0.060629      0.032022
     -0.07011      2.79984      2.10298        -0.042695     -0.014587     -0.023083
      0.01273     10.97815     11.76174        -0.036680     -0.013828     -0.019666
     -2.19225      6.60445     11.73225         0.032156     -0.052077     -0.021393
      0.14599      4.91289      7.68110         0.053372      0.018760      0.033451
      2.30149      9.40048      7.93312        -0.024110      0.034520      0.014089
      4.64699      2.60563      6.84503         0.050861     -0.082258     -0.002264
      7.01978      9.15156     12.57132         0.044588      0.003868      0.021796
      4.50521     10.37263      1.89850         0.021557     -0.021388     -0.016465
      2.46178      1.61022     12.76567        -0.014984      0.013619      0.006276
      9.15878      5.38900      2.97050        -0.020738      0.026936      0.022099
      6.78237      7.09384      6.98140        -0.028226     -0.002187     -0.010582
      6.96325      1.02049      2.90629         0.058951      0.019152      0.026016
     -2.41243      9.53512      7.72318         0.009521      0.000125      0.022399
      2.47199      6.47389     11.72071        -0.022195     -0.016932     -0.020785
      4.50414      5.51224      2.91994         0.006938     -0.003823      0.006432
     11.26233      1.47490     12.62428        -0.013556     -0.034881      0.015218
     -4.33938     10.52904      2.05827         0.003606      0.035515     -0.011048
      9.34022      2.46678      6.98617        -0.028646     -0.024400     -0.027488
     -1.58712      2.96132      0.12016         0.001282     -0.027615      0.062915
     -1.56898     11.00869      9.83315         0.007252     -0.010155      0.005728
     -1.47511      4.97410      9.92815         0.003436      0.009172      0.043462
      3.78067      7.72967      9.80245        -0.025154     -0.001237      0.010190
      5.25373      0.84686      5.10075         0.004507      0.035501      0.042620
      5.40433      8.67845      0.27290         0.007072      0.023258      0.061287
     -3.15416     11.67960      0.17146        -0.041660     -0.002119      0.045553
     10.45924      3.81697      5.02560        -0.038107      0.010547      0.011256
      5.39338      7.05015      4.92520        -0.003864     -0.021027     -0.018065
     -3.48180      8.16218      9.66846         0.017219     -0.003736     -0.008321
      1.53324      4.92587      9.74632         0.001398      0.016497     -0.002272
      3.25598      4.21801      4.85512         0.035313     -0.005239     -0.009217
     10.10147      0.31112     14.52008         0.034320     -0.004481     -0.043962
      8.52239      9.02656     14.56480        -0.003170      0.032220     -0.038448
      8.53281      0.97870      4.84847        -0.008448      0.024291     -0.001447
      1.68932     11.24434      9.56828        -0.010451     -0.019320     -0.036358
      1.56113      3.28103     14.41446         0.000131     -0.029984     -0.061182
      8.45042      7.07778      4.73092        -0.001850     -0.017997     -0.086180
 -----------------------------------------------------------------------------------
    total drift:                                0.133540     -0.015198     -0.256678


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.29270751 eV

  energy  without entropy=    -1009.29270751  energy(sigma->0) =    -1009.29270751
 
 d Force = 0.3593953E-03[-0.155E-02, 0.226E-02]  d Energy =-0.4889279E-02 0.525E-02
 d Force =-0.4629928E+01[-0.465E+01,-0.461E+01]  d Ewald  =-0.5555175E+01 0.925E+00


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


    POTLOK:  cpu time      2.2514: real time      2.2574


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


 stress matrix after NEB project (eV)
     -3.78488     -0.01313      0.02126
     -0.01486     -3.96919     -0.22559
      0.02270     -0.22275     -3.87654
  FORCES: max atom, RMS     0.096739    0.045777
  FORCE total and by dimension    0.477925    0.086180
  Stress total and by dimension    6.723784    3.969194
 Steepest descent step on ions:
 trial-energy change:    0.004889  1 .order    0.002013   -0.005339    0.009365
  (g-gl).g = 0.534E-02      g.g   = 0.534E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.226E-02   g(Stress)= 0.308E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.18566  (harmonic =   0.36311) maximal distance =0.00070120
 next E    = -1009.298074   (d E  =  -0.00048)


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


    WAVPRE:  cpu time      0.0176: real time      0.0178
    FEWALD:  cpu time      0.0016: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45312.05 KBytes
  max/ min on nodes  :       1564.04        974.09

    ORTHCH:  cpu time      0.1630: real time      0.1634
    POTLOK:  cpu time      2.2472: real time      2.2532
    EDDIAG:  cpu time      0.5354: real time      0.5370
     LOOP+:  cpu time    353.4219: real time    354.5424


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




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


    TRIAL :  cpu time      3.0169: real time      3.0253
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0239: real time      3.0322

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.1676698E-01  (-0.1729157E+00)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2881009 magnetization      -0.0680319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -68000.53837262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97673307
  PAW double counting   =     84474.30916179   -91907.03076954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.83856092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.30947156 eV

  energy without entropy =    -1009.30947156  energy(sigma->0) =    -1009.30947156


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




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


    TRIAL :  cpu time      3.1610: real time      3.1697
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1619: real time      3.1711

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.5242456E-02  (-0.5242455E-02)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2881009 magnetization      -0.0680319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -68000.53837262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97673307
  PAW double counting   =     84474.30916179   -91907.03076954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.84380337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31471401 eV

  energy without entropy =    -1009.31471401  energy(sigma->0) =    -1009.31471401


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




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


    TRIAL :  cpu time      3.4402: real time      3.4498
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4414: real time      3.4511

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.6004279E-03  (-0.6004274E-03)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2881009 magnetization      -0.0680319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -68000.53837262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97673307
  PAW double counting   =     84474.30916179   -91907.03076954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.84440380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31531444 eV

  energy without entropy =    -1009.31531444  energy(sigma->0) =    -1009.31531444


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




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


    TRIAL :  cpu time      2.8797: real time      2.8877
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8804: real time      2.8890

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.5567799E-04  (-0.5567772E-04)
 number of electron     770.9999823 magnetization      -1.0000000
 augmentation part      164.2881009 magnetization      -0.0680319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -68000.53837262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97673307
  PAW double counting   =     84474.30916179   -91907.03076954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.84445948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31537012 eV

  energy without entropy =    -1009.31537012  energy(sigma->0) =    -1009.31537012


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




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


    TRIAL :  cpu time      2.2721: real time      2.2786
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      2.4194: real time      2.4266

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.1195284E-04  (-0.1195328E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3653276 magnetization      -0.0738628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -68000.53837262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97673307
  PAW double counting   =     84474.30916179   -91907.03076954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.84447143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.31538207 eV

  energy without entropy =    -1009.31538207  energy(sigma->0) =    -1009.31538207


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




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


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.7943: real time      1.7992
    TRIAL :  cpu time      1.8196: real time      1.8249
    CORREC:  cpu time      3.0971: real time      3.1057
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4474678E-01  (-0.8857500E-02)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3880474 magnetization      -0.0743966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67933.22548043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15722665
  PAW double counting   =     84611.67896173   -92049.13430616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21907.55937373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27063529 eV

  energy without entropy =    -1009.27063529  energy(sigma->0) =    -1009.27063529


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




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


    POTLOK:  cpu time      0.4540: real time      0.4554
    SETDIJ:  cpu time      1.8351: real time      1.8400
    TRIAL :  cpu time      1.8350: real time      1.8402
    CORREC:  cpu time      3.1477: real time      3.1568
    CHARGE:  cpu time      0.1619: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.4345: real time      7.4561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8808750E-02  (-0.1242058E-01)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3896370 magnetization      -0.0752685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67938.79831042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.40352482
  PAW double counting   =     84614.48595539   -92054.04181691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21900.14113357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.27944404 eV

  energy without entropy =    -1009.27944404  energy(sigma->0) =    -1009.27944404


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




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


    POTLOK:  cpu time      0.4931: real time      0.4943
    SETDIJ:  cpu time      1.7963: real time      1.8012
    TRIAL :  cpu time      1.8534: real time      1.8588
    CORREC:  cpu time      3.1005: real time      3.1092
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.3927: real time      7.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184368E-01  (-0.1302492E-02)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4076341 magnetization      -0.0734398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67960.20715411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77404004
  PAW double counting   =     84574.29152367   -92011.08800622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.87402776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29128772 eV

  energy without entropy =    -1009.29128772  energy(sigma->0) =    -1009.29128772


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




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


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      1.7865: real time      1.7912
    TRIAL :  cpu time      1.8156: real time      1.8210
    CORREC:  cpu time      3.1342: real time      3.1430
    CHARGE:  cpu time      0.1468: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3404: real time      7.3613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417906E-02  (-0.1434209E-02)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4477179 magnetization      -0.0710707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67961.61877600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88592268
  PAW double counting   =     84568.24362446   -92005.05983441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.55597900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29270563 eV

  energy without entropy =    -1009.29270563  energy(sigma->0) =    -1009.29270563


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




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


    POTLOK:  cpu time      0.4521: real time      0.4534
    SETDIJ:  cpu time      1.7933: real time      1.7982
    TRIAL :  cpu time      1.8173: real time      1.8224
    CORREC:  cpu time      3.1954: real time      3.2045
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4053: real time      7.4265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526439E-02  (-0.6759001E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4575181 magnetization      -0.0715298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.08906926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02925996
  PAW double counting   =     84563.75814072   -92001.80012674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.00477340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29423207 eV

  energy without entropy =    -1009.29423207  energy(sigma->0) =    -1009.29423207


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




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


    POTLOK:  cpu time      0.4539: real time      0.4549
    SETDIJ:  cpu time      1.8152: real time      1.8202
    TRIAL :  cpu time      1.8173: real time      1.8226
    CORREC:  cpu time      3.1742: real time      3.1831
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4084: real time      7.4292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6371024E-03  (-0.4395219E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4472584 magnetization      -0.0724862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.80867371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06683787
  PAW double counting   =     84562.53736732   -92000.76845327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.13428403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29486917 eV

  energy without entropy =    -1009.29486917  energy(sigma->0) =    -1009.29486917


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




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


    POTLOK:  cpu time      0.4634: real time      0.4649
    SETDIJ:  cpu time      1.8525: real time      1.8574
    TRIAL :  cpu time      1.8330: real time      1.8383
    CORREC:  cpu time      3.1841: real time      3.1931
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4798: real time      7.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117560E-03  (-0.4675006E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4253052 magnetization      -0.0730473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.71363232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06141486
  PAW double counting   =     84562.50131975   -92000.17846030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.77815956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29518093 eV

  energy without entropy =    -1009.29518093  energy(sigma->0) =    -1009.29518093


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.7954: real time      1.8003
    TRIAL :  cpu time      1.8139: real time      1.8193
    CORREC:  cpu time      3.1103: real time      3.1190
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3171: real time      7.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245266E-03  (-0.1790238E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4198659 magnetization      -0.0721706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.96682811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06555384
  PAW double counting   =     84563.96596661   -92000.91247807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.26005636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29550545 eV

  energy without entropy =    -1009.29550545  energy(sigma->0) =    -1009.29550545


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




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


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      1.7760: real time      1.7807
    TRIAL :  cpu time      1.8079: real time      1.8132
    CORREC:  cpu time      3.1286: real time      3.1374
    CHARGE:  cpu time      0.1473: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3131: real time      7.3337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704149E-03  (-0.2276170E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.4072513 magnetization      -0.0706958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.91787639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06328883
  PAW double counting   =     84564.12227396   -92000.96005090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.41564801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29567587 eV

  energy without entropy =    -1009.29567587  energy(sigma->0) =    -1009.29567587


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




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


    POTLOK:  cpu time      0.4498: real time      0.4511
    SETDIJ:  cpu time      1.7782: real time      1.7831
    TRIAL :  cpu time      1.8068: real time      1.8119
    CORREC:  cpu time      3.1363: real time      3.1454
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3184: real time      7.3396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2225719E-03  (-0.2904071E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3911852 magnetization      -0.0701200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.88062652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05990406
  PAW double counting   =     84564.55013041   -92001.19426115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.64338188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29589844 eV

  energy without entropy =    -1009.29589844  energy(sigma->0) =    -1009.29589844


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8035: real time      1.8084
    TRIAL :  cpu time      1.8111: real time      1.8164
    CORREC:  cpu time      3.1965: real time      3.2053
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4125: real time      7.4333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2903542E-03  (-0.4187890E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3703112 magnetization      -0.0710217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.81426740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05403931
  PAW double counting   =     84564.81786017   -92001.23920399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.92695353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29618880 eV

  energy without entropy =    -1009.29618880  energy(sigma->0) =    -1009.29618880


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




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


    POTLOK:  cpu time      0.4524: real time      0.4538
    SETDIJ:  cpu time      1.7755: real time      1.7802
    TRIAL :  cpu time      1.8058: real time      1.8110
    CORREC:  cpu time      3.1252: real time      3.1340
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3056: real time      7.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4045454E-03  (-0.2922859E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3561378 magnetization      -0.0717837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.65626953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.04555399
  PAW double counting   =     84564.07181658   -92000.22828696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.34174408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29659334 eV

  energy without entropy =    -1009.29659334  energy(sigma->0) =    -1009.29659334


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




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


    POTLOK:  cpu time      0.4537: real time      0.4550
    SETDIJ:  cpu time      1.7592: real time      1.7640
    TRIAL :  cpu time      1.8044: real time      1.8094
    CORREC:  cpu time      3.2256: real time      3.2347
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3908: real time      7.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832324E-03  (-0.2367196E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3455229 magnetization      -0.0711865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67964.77055430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05623039
  PAW double counting   =     84561.95582974   -91997.92225952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.42845953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29687657 eV

  energy without entropy =    -1009.29687657  energy(sigma->0) =    -1009.29687657


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




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


    POTLOK:  cpu time      0.4522: real time      0.4535
    SETDIJ:  cpu time      1.7911: real time      1.7958
    TRIAL :  cpu time      1.7976: real time      1.8029
    CORREC:  cpu time      3.1329: real time      3.1416
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3209: real time      7.3414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2333796E-03  (-0.1233875E-03)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3395318 magnetization      -0.0699311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67965.17115482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08968802
  PAW double counting   =     84558.53915288   -91994.15732616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.40980651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29710995 eV

  energy without entropy =    -1009.29710995  energy(sigma->0) =    -1009.29710995


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




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


    POTLOK:  cpu time      0.4533: real time      0.4548
    SETDIJ:  cpu time      1.7948: real time      1.7996
    TRIAL :  cpu time      1.8264: real time      1.8318
    CORREC:  cpu time      3.1265: real time      3.1352
    CHARGE:  cpu time      0.1555: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3574: real time      7.3786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233016E-03  (-0.8651255E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3359283 magnetization      -0.0691752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67965.79865969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13482900
  PAW double counting   =     84555.91001600   -91991.13083766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22491755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29723325 eV

  energy without entropy =    -1009.29723325  energy(sigma->0) =    -1009.29723325


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




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


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.7990: real time      1.8039
    TRIAL :  cpu time      1.8426: real time      1.8481
    CORREC:  cpu time      3.1701: real time      3.1789
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.4178: real time      7.4389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7477475E-04  (-0.6700543E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3339905 magnetization      -0.0690044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67966.51030182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.18191174
  PAW double counting   =     84554.07019919   -91988.97087489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.88057889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29730803 eV

  energy without entropy =    -1009.29730803  energy(sigma->0) =    -1009.29730803


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8039: real time      1.8089
    TRIAL :  cpu time      1.8114: real time      1.8167
    CORREC:  cpu time      3.1003: real time      3.1090
    CHARGE:  cpu time      0.1463: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3200: real time      7.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137805E-04  (-0.5050315E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3348422 magnetization      -0.0694852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67967.15823672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22383044
  PAW double counting   =     84552.79282721   -91987.46220677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.50591022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29735941 eV

  energy without entropy =    -1009.29735941  energy(sigma->0) =    -1009.29735941


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




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


    POTLOK:  cpu time      0.4486: real time      0.4499
    SETDIJ:  cpu time      1.7852: real time      1.7901
    TRIAL :  cpu time      1.8048: real time      1.8099
    CORREC:  cpu time      3.1555: real time      3.1645
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3413: real time      7.3623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5427180E-04  (-0.4839290E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3365539 magnetization      -0.0699190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67967.43310042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24143492
  PAW double counting   =     84552.56573505   -91987.20816935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.27565052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29741368 eV

  energy without entropy =    -1009.29741368  energy(sigma->0) =    -1009.29741368


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




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


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8163: real time      1.8212
    TRIAL :  cpu time      1.8437: real time      1.8491
    CORREC:  cpu time      3.2132: real time      3.2221
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.4893: real time      7.5104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5508799E-04  (-0.2297704E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3375177 magnetization      -0.0696928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67967.88491394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26875105
  PAW double counting   =     84552.33998658   -91986.96985561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.86377350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29746877 eV

  energy without entropy =    -1009.29746877  energy(sigma->0) =    -1009.29746877


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




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


    POTLOK:  cpu time      0.5257: real time      0.5274
    SETDIJ:  cpu time      1.7970: real time      1.8019
    TRIAL :  cpu time      1.9224: real time      1.9277
    CORREC:  cpu time      3.1277: real time      3.1367
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5258: real time      7.5475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2682192E-04  (-0.1435166E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3380036 magnetization      -0.0696704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.04758677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27793144
  PAW double counting   =     84552.37934508   -91987.01026700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.70925499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29749559 eV

  energy without entropy =    -1009.29749559  energy(sigma->0) =    -1009.29749559


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




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


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7871: real time      1.7920
    TRIAL :  cpu time      1.8071: real time      1.8124
    CORREC:  cpu time      3.0996: real time      3.1083
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3008: real time      7.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1640667E-04  (-0.1035141E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3382913 magnetization      -0.0696669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.14455600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28351793
  PAW double counting   =     84552.45434961   -91987.07568828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.62747190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29751200 eV

  energy without entropy =    -1009.29751200  energy(sigma->0) =    -1009.29751200


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




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


    POTLOK:  cpu time      0.4503: real time      0.4518
    SETDIJ:  cpu time      1.8368: real time      1.8417
    TRIAL :  cpu time      1.8072: real time      1.8124
    CORREC:  cpu time      3.1832: real time      3.1921
    CHARGE:  cpu time      0.1476: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4260: real time      7.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081474E-04  (-0.2138687E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3390359 magnetization      -0.0696662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.20753821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28682522
  PAW double counting   =     84552.54924950   -91987.16422672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.57416924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29752281 eV

  energy without entropy =    -1009.29752281  energy(sigma->0) =    -1009.29752281


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




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


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8016: real time      1.8065
    TRIAL :  cpu time      1.9568: real time      1.9624
    CORREC:  cpu time      3.2090: real time      3.2179
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.5771: real time      7.5984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579419E-04  (-0.6931931E-05)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3390063 magnetization      -0.0696737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.37240433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29535452
  PAW double counting   =     84552.84626895   -91987.44203426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.43707013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29754860 eV

  energy without entropy =    -1009.29754860  energy(sigma->0) =    -1009.29754860


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




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


    POTLOK:  cpu time      0.5061: real time      0.5076
    SETDIJ:  cpu time      1.7898: real time      1.7945
    TRIAL :  cpu time      1.8741: real time      1.8796
    CORREC:  cpu time      3.1292: real time      3.1379
    CHARGE:  cpu time      0.1531: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4532: real time      7.4747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6948729E-05  (-0.1270735E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3388974 magnetization      -0.0696886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.38131733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29546519
  PAW double counting   =     84552.97616592   -91987.56424372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.43596225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29755555 eV

  energy without entropy =    -1009.29755555  energy(sigma->0) =    -1009.29755555


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7649: real time      1.7697
    TRIAL :  cpu time      1.8267: real time      1.8320
    CORREC:  cpu time      3.1354: real time      3.1442
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3328: real time      7.3534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518131E-04  (-0.4059635E-04)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3383841 magnetization      -0.0696942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.41055575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29546478
  PAW double counting   =     84553.45914780   -91988.02066164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.43330257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29757073 eV

  energy without entropy =    -1009.29757073  energy(sigma->0) =    -1009.29757073


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




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


    POTLOK:  cpu time      0.4517: real time      0.4530
    SETDIJ:  cpu time      1.8035: real time      1.8083
    TRIAL :  cpu time      1.8044: real time      1.8097
    CORREC:  cpu time      3.1317: real time      3.1405
    CHARGE:  cpu time      0.1457: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3379: real time      7.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633917E-04  (-0.8113398E-05)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3379421 magnetization      -0.0696816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.50827324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29421187
  PAW double counting   =     84555.22502371   -91989.70980654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.41108953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29759707 eV

  energy without entropy =    -1009.29759707  energy(sigma->0) =    -1009.29759707


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




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


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.7984: real time      1.8033
    TRIAL :  cpu time      1.8663: real time      1.8715
    CORREC:  cpu time      3.1086: real time      3.1174
    EDDIAG:  cpu time      0.5003: real time      0.5015
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.8851: real time      7.9072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9589887E-05  (-0.6556543E-05)
 number of electron     770.9999834 magnetization      -1.0000000
 augmentation part      164.3374393 magnetization      -0.0696586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.59523609
  Ewald energy   TEWEN  =     -1480.05974105
  -Hartree energ DENC   =    -67968.54915776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29273153
  PAW double counting   =     84556.20932666   -91990.65340681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.40943693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29760666 eV

  energy without entropy =    -1009.29760666  energy(sigma->0) =    -1009.29760666


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


  average scaling for gradient   0.2675


 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 -86.8649       2 -53.8384       3 -54.2948       4 -54.2010       5 -53.8147
       6 -51.8322       7 -51.8122       8 -51.9659       9 -52.2905      10-105.9847
      11-105.8527      12-105.3968      13-105.8156      14-105.3184      15-105.9412
      16-104.9511      17-105.6657      18-105.4488      19-105.5233      20-105.6562
      21-105.3711      22-105.2877      23-105.6364      24 -84.8273      25 -85.4906
      26 -85.2289      27 -86.0276      28 -85.3567      29 -85.3377      30 -84.9363
      31 -85.2595      32 -86.0281      33 -85.4294      34 -84.8628      35 -85.2928
      36 -84.9947      37 -85.3760      38-125.2397      39-125.5035      40-126.2338
      41-123.6058      42-125.4189      43-126.8392      44-125.2121      45-125.5056
      46-125.2730      47-125.4552      48-125.4987      49-123.7839      50-123.9864
      51-126.8099      52-124.7547      53-125.5221      54-125.1801      55-126.2637
      56-124.9877      57-125.5543      58-125.3648      59-123.8718      60-125.3820
      61-126.6607      62-123.8203      63-126.1675      64-125.1484      65-123.7327
      66-126.2148      67-123.5976      68-125.3048      69-125.3698      70-126.6614
      71-125.3256      72-125.0386      73-125.4561      74-124.9729      75-125.4978
      76-125.3521      77-125.1262      78-125.9112      79-125.9036      80-125.0264
      81-125.5867      82-125.5933      83-125.4170      84-125.2602      85-125.4352
      86-125.1401      87-125.0448      88-124.9526      89-125.2421      90-125.2031
      91-125.3793      92-125.2453      93-126.5924      94-125.2142      95-123.8528
      96-125.8917      97-125.3871      98-125.2741      99-123.9659     100-126.3394
     101-123.7395     102-126.2914     103-123.8080     104-125.2887     105-125.2509
     106-126.5704     107-125.8914     108-125.3751     109-125.3466
 
 
 
 E-fermi :   1.2018     XC(G=0):  -6.4396     alpha+bet : -5.9138

 Fermi energy:         1.2018132076

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2474      1.00000
      2    -140.1468      1.00000
      3    -139.7851      1.00000
      4    -139.7637      1.00000
      5    -138.2274      1.00000
      6    -137.9008      1.00000
      7    -137.7662      1.00000
      8    -137.7488      1.00000
      9    -114.1438      1.00000
     10    -106.8090      1.00000
     11    -106.7651      1.00000
     12    -106.6762      1.00000
     13    -106.6396      1.00000
     14    -106.4908      1.00000
     15    -106.4797      1.00000
     16    -106.4605      1.00000
     17    -106.3496      1.00000
     18    -106.2731      1.00000
     19    -106.2209      1.00000
     20    -106.1944      1.00000
     21    -106.1419      1.00000
     22    -106.1083      1.00000
     23    -105.7740      1.00000
     24     -94.4962      1.00000
     25     -94.4803      1.00000
     26     -94.4225      1.00000
     27     -94.3997      1.00000
     28     -94.3788      1.00000
     29     -94.3190      1.00000
     30     -94.0281      1.00000
     31     -94.0166      1.00000
     32     -94.0057      1.00000
     33     -93.9952      1.00000
     34     -93.9651      1.00000
     35     -93.9428      1.00000
     36     -92.4763      1.00000
     37     -92.4433      1.00000
     38     -92.4102      1.00000
     39     -92.1481      1.00000
     40     -92.1068      1.00000
     41     -92.0946      1.00000
     42     -92.0209      1.00000
     43     -91.9949      1.00000
     44     -91.9623      1.00000
     45     -91.9602      1.00000
     46     -91.9536      1.00000
     47     -91.9409      1.00000
     48     -70.0685      1.00000
     49     -70.0542      1.00000
     50     -69.9785      1.00000
     51     -66.5487      1.00000
     52     -66.5376      1.00000
     53     -66.5279      1.00000
     54     -66.5061      1.00000
     55     -66.4923      1.00000
     56     -66.4843      1.00000
     57     -66.4166      1.00000
     58     -66.4091      1.00000
     59     -66.3899      1.00000
     60     -66.3794      1.00000
     61     -66.3725      1.00000
     62     -66.3527      1.00000
     63     -66.2444      1.00000
     64     -66.2365      1.00000
     65     -66.2287      1.00000
     66     -66.2105      1.00000
     67     -66.2100      1.00000
     68     -66.2038      1.00000
     69     -66.1836      1.00000
     70     -66.1786      1.00000
     71     -66.1530      1.00000
     72     -66.1097      1.00000
     73     -66.0765      1.00000
     74     -66.0460      1.00000
     75     -66.0244      1.00000
     76     -66.0061      1.00000
     77     -65.9777      1.00000
     78     -65.9751      1.00000
     79     -65.9584      1.00000
     80     -65.9488      1.00000
     81     -65.9278      1.00000
     82     -65.9123      1.00000
     83     -65.9017      1.00000
     84     -65.8925      1.00000
     85     -65.8780      1.00000
     86     -65.8668      1.00000
     87     -65.8422      1.00000
     88     -65.8327      1.00000
     89     -65.8054      1.00000
     90     -65.5402      1.00000
     91     -65.4999      1.00000
     92     -65.4671      1.00000
     93     -25.6064      1.00000
     94     -25.2729      1.00000
     95     -24.9216      1.00000
     96     -24.9019      1.00000
     97     -24.8760      1.00000
     98     -24.7976      1.00000
     99     -24.6613      1.00000
    100     -24.6202      1.00000
    101     -24.5823      1.00000
    102     -24.5136      1.00000
    103     -24.2569      1.00000
    104     -24.2112      1.00000
    105     -24.1369      1.00000
    106     -24.1087      1.00000
    107     -23.8483      1.00000
    108     -23.2931      1.00000
    109     -23.2153      1.00000
    110     -23.1184      1.00000
    111     -23.0988      1.00000
    112     -22.8663      1.00000
    113     -22.8212      1.00000
    114     -22.7904      1.00000
    115     -22.6155      1.00000
    116     -22.6036      1.00000
    117     -22.5385      1.00000
    118     -22.5228      1.00000
    119     -22.5162      1.00000
    120     -22.4656      1.00000
    121     -22.3172      1.00000
    122     -22.2828      1.00000
    123     -22.2622      1.00000
    124     -22.2077      1.00000
    125     -22.1812      1.00000
    126     -22.1797      1.00000
    127     -22.1533      1.00000
    128     -22.0961      1.00000
    129     -22.0868      1.00000
    130     -22.0780      1.00000
    131     -22.0532      1.00000
    132     -22.0213      1.00000
    133     -22.0047      1.00000
    134     -21.9719      1.00000
    135     -21.9609      1.00000
    136     -21.9335      1.00000
    137     -21.9179      1.00000
    138     -21.8920      1.00000
    139     -21.8706      1.00000
    140     -21.8444      1.00000
    141     -21.8319      1.00000
    142     -21.8139      1.00000
    143     -21.7958      1.00000
    144     -21.7680      1.00000
    145     -21.7585      1.00000
    146     -21.7250      1.00000
    147     -21.6894      1.00000
    148     -21.6868      1.00000
    149     -21.6664      1.00000
    150     -21.6439      1.00000
    151     -21.6166      1.00000
    152     -21.5788      1.00000
    153     -21.1217      1.00000
    154     -20.7611      1.00000
    155     -20.6204      1.00000
    156     -20.6122      1.00000
    157     -20.3867      1.00000
    158     -20.1074      1.00000
    159     -20.0506      1.00000
    160     -20.0269      1.00000
    161     -19.9284      1.00000
    162     -19.8987      1.00000
    163     -19.8307      1.00000
    164     -19.7623      1.00000
    165     -14.0311      1.00000
    166     -13.2680      1.00000
    167     -13.2190      1.00000
    168     -13.1319      1.00000
    169     -12.9455      1.00000
    170     -12.5503      1.00000
    171     -12.1566      1.00000
    172     -12.1207      1.00000
    173     -12.0891      1.00000
    174     -12.0386      1.00000
    175     -11.7554      1.00000
    176     -11.7303      1.00000
    177     -11.7031      1.00000
    178     -11.4524      1.00000
    179     -11.3192      1.00000
    180     -10.7718      1.00000
    181     -10.7455      1.00000
    182     -10.7036      1.00000
    183     -10.6664      1.00000
    184     -10.4091      1.00000
    185     -10.2610      1.00000
    186     -10.2079      1.00000
    187     -10.1254      1.00000
    188     -10.1110      1.00000
    189     -10.0554      1.00000
    190      -9.9883      1.00000
    191      -9.8953      1.00000
    192      -9.8491      1.00000
    193      -9.7745      1.00000
    194      -9.7332      1.00000
    195      -9.6364      1.00000
    196      -9.6063      1.00000
    197      -9.5025      1.00000
    198      -9.4554      1.00000
    199      -9.3776      1.00000
    200      -9.3277      1.00000
    201      -9.2811      1.00000
    202      -9.2315      1.00000
    203      -9.0984      1.00000
    204      -9.0770      1.00000
    205      -9.0356      1.00000
    206      -8.9943      1.00000
    207      -8.9171      1.00000
    208      -8.8645      1.00000
    209      -8.8331      1.00000
    210      -8.8235      1.00000
    211      -8.7988      1.00000
    212      -8.7813      1.00000
    213      -8.7504      1.00000
    214      -8.7132      1.00000
    215      -8.6608      1.00000
    216      -8.6295      1.00000
    217      -8.5532      1.00000
    218      -8.5405      1.00000
    219      -8.4778      1.00000
    220      -8.4234      1.00000
    221      -8.3976      1.00000
    222      -8.2999      1.00000
    223      -8.2189      1.00000
    224      -8.1740      1.00000
    225      -7.9225      1.00000
    226      -7.7721      1.00000
    227      -7.6094      1.00000
    228      -7.5250      1.00000
    229      -7.4481      1.00000
    230      -7.4198      1.00000
    231      -7.3725      1.00000
    232      -7.3125      1.00000
    233      -7.1268      1.00000
    234      -7.1095      1.00000
    235      -7.0485      1.00000
    236      -7.0340      1.00000
    237      -6.9825      1.00000
    238      -6.8946      1.00000
    239      -6.8623      1.00000
    240      -6.8018      1.00000
    241      -6.7695      1.00000
    242      -6.7194      1.00000
    243      -6.6551      1.00000
    244      -6.6097      1.00000
    245      -6.5641      1.00000
    246      -6.5566      1.00000
    247      -6.5294      1.00000
    248      -6.5068      1.00000
    249      -6.4634      1.00000
    250      -6.4489      1.00000
    251      -6.4230      1.00000
    252      -6.4153      1.00000
    253      -6.3967      1.00000
    254      -6.3843      1.00000
    255      -6.3621      1.00000
    256      -6.3182      1.00000
    257      -6.3013      1.00000
    258      -6.2677      1.00000
    259      -6.2389      1.00000
    260      -6.2227      1.00000
    261      -6.1820      1.00000
    262      -6.1737      1.00000
    263      -6.1536      1.00000
    264      -6.0625      1.00000
    265      -6.0390      1.00000
    266      -6.0171      1.00000
    267      -5.9228      1.00000
    268      -5.8845      1.00000
    269      -5.8287      1.00000
    270      -5.8071      1.00000
    271      -5.7833      1.00000
    272      -5.7815      1.00000
    273      -5.7398      1.00000
    274      -5.7248      1.00000
    275      -5.6683      1.00000
    276      -5.6485      1.00000
    277      -5.6208      1.00000
    278      -5.6166      1.00000
    279      -5.5326      1.00000
    280      -5.5180      1.00000
    281      -5.4985      1.00000
    282      -5.4427      1.00000
    283      -5.4281      1.00000
    284      -5.4087      1.00000
    285      -5.3678      1.00000
    286      -5.3363      1.00000
    287      -5.3260      1.00000
    288      -5.3008      1.00000
    289      -5.3005      1.00000
    290      -5.2645      1.00000
    291      -5.2589      1.00000
    292      -5.2216      1.00000
    293      -5.1985      1.00000
    294      -5.1768      1.00000
    295      -5.1289      1.00000
    296      -5.1152      1.00000
    297      -5.0983      1.00000
    298      -5.0922      1.00000
    299      -5.0789      1.00000
    300      -5.0689      1.00000
    301      -5.0353      1.00000
    302      -5.0223      1.00000
    303      -5.0099      1.00000
    304      -4.9903      1.00000
    305      -4.9690      1.00000
    306      -4.9598      1.00000
    307      -4.9173      1.00000
    308      -4.9076      1.00000
    309      -4.8773      1.00000
    310      -4.8568      1.00000
    311      -4.8174      1.00000
    312      -4.7533      1.00000
    313      -4.6933      1.00000
    314      -4.6587      1.00000
    315      -4.6355      1.00000
    316      -4.5982      1.00000
    317      -4.5899      1.00000
    318      -4.5395      1.00000
    319      -4.4922      1.00000
    320      -4.4704      1.00000
    321      -4.4297      1.00000
    322      -4.3354      1.00000
    323      -4.3279      1.00000
    324      -4.2934      1.00000
    325      -4.2884      1.00000
    326      -4.2728      1.00000
    327      -4.2538      1.00000
    328      -4.2300      1.00000
    329      -4.2047      1.00000
    330      -4.1914      1.00000
    331      -4.1351      1.00000
    332      -4.1165      1.00000
    333      -4.0973      1.00000
    334      -4.0862      1.00000
    335      -4.0588      1.00000
    336      -4.0316      1.00000
    337      -3.9990      1.00000
    338      -3.9838      1.00000
    339      -3.9723      1.00000
    340      -3.9707      1.00000
    341      -3.9484      1.00000
    342      -3.9345      1.00000
    343      -3.9220      1.00000
    344      -3.9018      1.00000
    345      -3.8707      1.00000
    346      -3.8590      1.00000
    347      -3.8319      1.00000
    348      -3.8220      1.00000
    349      -3.8139      1.00000
    350      -3.7995      1.00000
    351      -3.7703      1.00000
    352      -3.7341      1.00000
    353      -3.7113      1.00000
    354      -3.6952      1.00000
    355      -3.6556      1.00000
    356      -3.6166      1.00000
    357      -3.6096      1.00000
    358      -3.5804      1.00000
    359      -3.5188      1.00000
    360      -3.4529      1.00000
    361      -3.4439      1.00000
    362      -3.4073      1.00000
    363      -3.3532      1.00000
    364      -3.3396      1.00000
    365      -3.3145      1.00000
    366      -3.2792      1.00000
    367      -3.2630      1.00000
    368      -3.2478      1.00000
    369      -3.1789      1.00000
    370      -3.0045      1.00000
    371      -2.8739      1.00000
    372      -2.8633      1.00000
    373      -2.8041      1.00000
    374      -2.7616      1.00000
    375      -2.7367      1.00000
    376      -2.7040      1.00000
    377      -2.6762      1.00000
    378      -2.6269      1.00000
    379      -2.4255      1.00000
    380      -2.3409      1.00000
    381      -0.6644      1.00000
    382      -0.6487      1.00000
    383      -0.5963      1.00000
    384      -0.4462      1.00000
    385      -0.2373      1.00000
    386       2.0407      0.00000
    387       3.4768      0.00000
    388       4.0481      0.00000
    389       4.2018      0.00000
    390       4.5562      0.00000
    391       4.6062      0.00000
    392       4.7051      0.00000
    393       4.7625      0.00000
    394       4.9166      0.00000
    395       5.0975      0.00000
    396       5.1844      0.00000
    397       5.3231      0.00000
    398       5.4259      0.00000
    399       5.4849      0.00000
    400       5.5185      0.00000
    401       5.5559      0.00000
    402       5.5812      0.00000
    403       5.6429      0.00000
    404       5.6479      0.00000
    405       5.7254      0.00000
    406       5.7441      0.00000
    407       5.8821      0.00000
    408       5.9919      0.00000
    409       6.0304      0.00000
    410       6.1046      0.00000
    411       6.2144      0.00000
    412       6.2507      0.00000
    413       6.3310      0.00000
    414       6.3585      0.00000
    415       6.3903      0.00000
    416       6.4330      0.00000
    417       6.5195      0.00000
    418       6.5360      0.00000
    419       6.6046      0.00000
    420       6.6145      0.00000
    421       6.6429      0.00000
    422       6.6557      0.00000
    423       6.7148      0.00000
    424       6.7399      0.00000
    425       6.7904      0.00000
    426       6.8186      0.00000
    427       6.8491      0.00000
    428       6.8796      0.00000
    429       6.8956      0.00000
    430       6.9135      0.00000
    431       6.9271      0.00000
    432       6.9713      0.00000
    433       6.9893      0.00000
    434       7.0166      0.00000
    435       7.0328      0.00000
    436       7.0727      0.00000
    437       7.0962      0.00000
    438       7.1067      0.00000
    439       7.1438      0.00000
    440       7.1659      0.00000
    441       7.1769      0.00000
    442       7.2002      0.00000
    443       7.2450      0.00000
    444       7.2747      0.00000
    445       7.3309      0.00000
    446       7.3499      0.00000
    447       7.3838      0.00000
    448       7.4061      0.00000
    449       7.4896      0.00000
    450       7.5128      0.00000
    451       7.5233      0.00000
    452       7.5448      0.00000
    453       7.5640      0.00000
    454       7.5828      0.00000
    455       7.6266      0.00000
    456       7.6568      0.00000
    457       7.6617      0.00000
    458       7.6996      0.00000
    459       7.7008      0.00000
    460       7.7215      0.00000
    461       7.7297      0.00000
    462       7.7675      0.00000
    463       7.7854      0.00000
    464       7.8033      0.00000
    465       7.8164      0.00000
    466       7.8615      0.00000
    467       7.8772      0.00000
    468       7.9232      0.00000
    469       7.9436      0.00000
    470       7.9637      0.00000
    471       7.9826      0.00000
    472       7.9912      0.00000
    473       8.0320      0.00000
    474       8.0740      0.00000
    475       8.1043      0.00000
    476       8.1278      0.00000
    477       8.1616      0.00000
    478       8.1919      0.00000
    479       8.2138      0.00000
    480       8.2156      0.00000
    481       8.2596      0.00000
    482       8.2671      0.00000
    483       8.3370      0.00000
    484       8.3585      0.00000
    485       8.3992      0.00000
    486       8.4187      0.00000
    487       8.4498      0.00000
    488       8.4765      0.00000
    489       8.5388      0.00000
    490       8.5780      0.00000
    491       8.6070      0.00000
    492       8.6198      0.00000
    493       8.6448      0.00000
    494       8.6765      0.00000
    495       8.7147      0.00000
    496       8.7310      0.00000
    497       8.7354      0.00000
    498       8.7612      0.00000
    499       8.8286      0.00000
    500       8.8445      0.00000
    501       8.9045      0.00000
    502       8.9156      0.00000
    503       8.9454      0.00000
    504       8.9585      0.00000
    505       8.9714      0.00000
    506       9.0323      0.00000
    507       9.0792      0.00000
    508       9.0835      0.00000
    509       9.1270      0.00000
    510       9.1455      0.00000
    511       9.1733      0.00000
    512       9.2291      0.00000
    513       9.2560      0.00000
    514       9.2598      0.00000
    515       9.3165      0.00000
    516       9.3232      0.00000
    517       9.3822      0.00000
    518       9.4024      0.00000
    519       9.4359      0.00000
    520       9.4969      0.00000
 Fermi energy:         1.2018132076

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2474      1.00000
      2    -140.1468      1.00000
      3    -139.7850      1.00000
      4    -139.7639      1.00000
      5    -138.2273      1.00000
      6    -137.9008      1.00000
      7    -137.7662      1.00000
      8    -137.7487      1.00000
      9    -114.2648      1.00000
     10    -106.8090      1.00000
     11    -106.7651      1.00000
     12    -106.6762      1.00000
     13    -106.6396      1.00000
     14    -106.4908      1.00000
     15    -106.4797      1.00000
     16    -106.4604      1.00000
     17    -106.3495      1.00000
     18    -106.2730      1.00000
     19    -106.2209      1.00000
     20    -106.1944      1.00000
     21    -106.1419      1.00000
     22    -106.1084      1.00000
     23    -105.7741      1.00000
     24     -94.4962      1.00000
     25     -94.4804      1.00000
     26     -94.4224      1.00000
     27     -94.3997      1.00000
     28     -94.3788      1.00000
     29     -94.3190      1.00000
     30     -94.0281      1.00000
     31     -94.0166      1.00000
     32     -94.0056      1.00000
     33     -93.9951      1.00000
     34     -93.9651      1.00000
     35     -93.9427      1.00000
     36     -92.4762      1.00000
     37     -92.4429      1.00000
     38     -92.4101      1.00000
     39     -92.1481      1.00000
     40     -92.1068      1.00000
     41     -92.0946      1.00000
     42     -92.0209      1.00000
     43     -91.9948      1.00000
     44     -91.9623      1.00000
     45     -91.9602      1.00000
     46     -91.9534      1.00000
     47     -91.9409      1.00000
     48     -70.2294      1.00000
     49     -70.2003      1.00000
     50     -70.0673      1.00000
     51     -66.5487      1.00000
     52     -66.5376      1.00000
     53     -66.5279      1.00000
     54     -66.5061      1.00000
     55     -66.4923      1.00000
     56     -66.4843      1.00000
     57     -66.4166      1.00000
     58     -66.4091      1.00000
     59     -66.3899      1.00000
     60     -66.3794      1.00000
     61     -66.3725      1.00000
     62     -66.3527      1.00000
     63     -66.2444      1.00000
     64     -66.2365      1.00000
     65     -66.2287      1.00000
     66     -66.2104      1.00000
     67     -66.2100      1.00000
     68     -66.2038      1.00000
     69     -66.1837      1.00000
     70     -66.1786      1.00000
     71     -66.1529      1.00000
     72     -66.1095      1.00000
     73     -66.0765      1.00000
     74     -66.0458      1.00000
     75     -66.0244      1.00000
     76     -66.0061      1.00000
     77     -65.9777      1.00000
     78     -65.9751      1.00000
     79     -65.9584      1.00000
     80     -65.9488      1.00000
     81     -65.9278      1.00000
     82     -65.9123      1.00000
     83     -65.9017      1.00000
     84     -65.8925      1.00000
     85     -65.8780      1.00000
     86     -65.8669      1.00000
     87     -65.8426      1.00000
     88     -65.8327      1.00000
     89     -65.8052      1.00000
     90     -65.5403      1.00000
     91     -65.4999      1.00000
     92     -65.4672      1.00000
     93     -25.6116      1.00000
     94     -25.2776      1.00000
     95     -24.9241      1.00000
     96     -24.9023      1.00000
     97     -24.8772      1.00000
     98     -24.8037      1.00000
     99     -24.6641      1.00000
    100     -24.6206      1.00000
    101     -24.5861      1.00000
    102     -24.5139      1.00000
    103     -24.2570      1.00000
    104     -24.2113      1.00000
    105     -24.1370      1.00000
    106     -24.1088      1.00000
    107     -23.8542      1.00000
    108     -23.3010      1.00000
    109     -23.2206      1.00000
    110     -23.1224      1.00000
    111     -23.0991      1.00000
    112     -22.8748      1.00000
    113     -22.8246      1.00000
    114     -22.7980      1.00000
    115     -22.6183      1.00000
    116     -22.6141      1.00000
    117     -22.5445      1.00000
    118     -22.5234      1.00000
    119     -22.5212      1.00000
    120     -22.4661      1.00000
    121     -22.3201      1.00000
    122     -22.2948      1.00000
    123     -22.2637      1.00000
    124     -22.2078      1.00000
    125     -22.1850      1.00000
    126     -22.1799      1.00000
    127     -22.1589      1.00000
    128     -22.1000      1.00000
    129     -22.0887      1.00000
    130     -22.0829      1.00000
    131     -22.0558      1.00000
    132     -22.0220      1.00000
    133     -22.0055      1.00000
    134     -21.9769      1.00000
    135     -21.9610      1.00000
    136     -21.9346      1.00000
    137     -21.9207      1.00000
    138     -21.8947      1.00000
    139     -21.8719      1.00000
    140     -21.8492      1.00000
    141     -21.8330      1.00000
    142     -21.8144      1.00000
    143     -21.7960      1.00000
    144     -21.7683      1.00000
    145     -21.7590      1.00000
    146     -21.7252      1.00000
    147     -21.6895      1.00000
    148     -21.6868      1.00000
    149     -21.6665      1.00000
    150     -21.6442      1.00000
    151     -21.6168      1.00000
    152     -21.5790      1.00000
    153     -21.1939      1.00000
    154     -20.7611      1.00000
    155     -20.6345      1.00000
    156     -20.6144      1.00000
    157     -20.4228      1.00000
    158     -20.1134      1.00000
    159     -20.0507      1.00000
    160     -20.0269      1.00000
    161     -19.9467      1.00000
    162     -19.9009      1.00000
    163     -19.8418      1.00000
    164     -19.7634      1.00000
    165     -14.0341      1.00000
    166     -13.2695      1.00000
    167     -13.2204      1.00000
    168     -13.1340      1.00000
    169     -12.9497      1.00000
    170     -12.5525      1.00000
    171     -12.1589      1.00000
    172     -12.1226      1.00000
    173     -12.0893      1.00000
    174     -12.0396      1.00000
    175     -11.7573      1.00000
    176     -11.7307      1.00000
    177     -11.7039      1.00000
    178     -11.4532      1.00000
    179     -11.3195      1.00000
    180     -10.7744      1.00000
    181     -10.7472      1.00000
    182     -10.7062      1.00000
    183     -10.6689      1.00000
    184     -10.4119      1.00000
    185     -10.2636      1.00000
    186     -10.2114      1.00000
    187     -10.1269      1.00000
    188     -10.1133      1.00000
    189     -10.0567      1.00000
    190      -9.9901      1.00000
    191      -9.8969      1.00000
    192      -9.8509      1.00000
    193      -9.7771      1.00000
    194      -9.7354      1.00000
    195      -9.6396      1.00000
    196      -9.6074      1.00000
    197      -9.5043      1.00000
    198      -9.4568      1.00000
    199      -9.3807      1.00000
    200      -9.3298      1.00000
    201      -9.2846      1.00000
    202      -9.2332      1.00000
    203      -9.1013      1.00000
    204      -9.0779      1.00000
    205      -9.0368      1.00000
    206      -8.9963      1.00000
    207      -8.9179      1.00000
    208      -8.8657      1.00000
    209      -8.8337      1.00000
    210      -8.8247      1.00000
    211      -8.7994      1.00000
    212      -8.7828      1.00000
    213      -8.7523      1.00000
    214      -8.7146      1.00000
    215      -8.6622      1.00000
    216      -8.6307      1.00000
    217      -8.5538      1.00000
    218      -8.5428      1.00000
    219      -8.4786      1.00000
    220      -8.4240      1.00000
    221      -8.3981      1.00000
    222      -8.3014      1.00000
    223      -8.2191      1.00000
    224      -8.1753      1.00000
    225      -7.9368      1.00000
    226      -7.7937      1.00000
    227      -7.6099      1.00000
    228      -7.5354      1.00000
    229      -7.4506      1.00000
    230      -7.4253      1.00000
    231      -7.3805      1.00000
    232      -7.3231      1.00000
    233      -7.1295      1.00000
    234      -7.1138      1.00000
    235      -7.0606      1.00000
    236      -7.0376      1.00000
    237      -6.9870      1.00000
    238      -6.9045      1.00000
    239      -6.8762      1.00000
    240      -6.8053      1.00000
    241      -6.7826      1.00000
    242      -6.7247      1.00000
    243      -6.6578      1.00000
    244      -6.6125      1.00000
    245      -6.5730      1.00000
    246      -6.5606      1.00000
    247      -6.5339      1.00000
    248      -6.5128      1.00000
    249      -6.4658      1.00000
    250      -6.4525      1.00000
    251      -6.4280      1.00000
    252      -6.4183      1.00000
    253      -6.4027      1.00000
    254      -6.3865      1.00000
    255      -6.3657      1.00000
    256      -6.3200      1.00000
    257      -6.3077      1.00000
    258      -6.2751      1.00000
    259      -6.2435      1.00000
    260      -6.2271      1.00000
    261      -6.1870      1.00000
    262      -6.1758      1.00000
    263      -6.1589      1.00000
    264      -6.0715      1.00000
    265      -6.0402      1.00000
    266      -6.0199      1.00000
    267      -5.9286      1.00000
    268      -5.8985      1.00000
    269      -5.8322      1.00000
    270      -5.8113      1.00000
    271      -5.7882      1.00000
    272      -5.7860      1.00000
    273      -5.7500      1.00000
    274      -5.7286      1.00000
    275      -5.7160      1.00000
    276      -5.6698      1.00000
    277      -5.6374      1.00000
    278      -5.6220      1.00000
    279      -5.5428      1.00000
    280      -5.5255      1.00000
    281      -5.5020      1.00000
    282      -5.4485      1.00000
    283      -5.4298      1.00000
    284      -5.4118      1.00000
    285      -5.3698      1.00000
    286      -5.3397      1.00000
    287      -5.3279      1.00000
    288      -5.3087      1.00000
    289      -5.3049      1.00000
    290      -5.2680      1.00000
    291      -5.2608      1.00000
    292      -5.2225      1.00000
    293      -5.2005      1.00000
    294      -5.1794      1.00000
    295      -5.1296      1.00000
    296      -5.1186      1.00000
    297      -5.1085      1.00000
    298      -5.0938      1.00000
    299      -5.0812      1.00000
    300      -5.0713      1.00000
    301      -5.0366      1.00000
    302      -5.0258      1.00000
    303      -5.0144      1.00000
    304      -4.9907      1.00000
    305      -4.9699      1.00000
    306      -4.9670      1.00000
    307      -4.9192      1.00000
    308      -4.9085      1.00000
    309      -4.8810      1.00000
    310      -4.8619      1.00000
    311      -4.8194      1.00000
    312      -4.7621      1.00000
    313      -4.6952      1.00000
    314      -4.6608      1.00000
    315      -4.6388      1.00000
    316      -4.6025      1.00000
    317      -4.5990      1.00000
    318      -4.5457      1.00000
    319      -4.5106      1.00000
    320      -4.4796      1.00000
    321      -4.4434      1.00000
    322      -4.3381      1.00000
    323      -4.3367      1.00000
    324      -4.2970      1.00000
    325      -4.2939      1.00000
    326      -4.2797      1.00000
    327      -4.2607      1.00000
    328      -4.2372      1.00000
    329      -4.2118      1.00000
    330      -4.1927      1.00000
    331      -4.1380      1.00000
    332      -4.1251      1.00000
    333      -4.1093      1.00000
    334      -4.0953      1.00000
    335      -4.0644      1.00000
    336      -4.0371      1.00000
    337      -4.0011      1.00000
    338      -3.9872      1.00000
    339      -3.9768      1.00000
    340      -3.9728      1.00000
    341      -3.9529      1.00000
    342      -3.9405      1.00000
    343      -3.9268      1.00000
    344      -3.9065      1.00000
    345      -3.8757      1.00000
    346      -3.8658      1.00000
    347      -3.8350      1.00000
    348      -3.8275      1.00000
    349      -3.8193      1.00000
    350      -3.8060      1.00000
    351      -3.7708      1.00000
    352      -3.7354      1.00000
    353      -3.7148      1.00000
    354      -3.6969      1.00000
    355      -3.6583      1.00000
    356      -3.6213      1.00000
    357      -3.6165      1.00000
    358      -3.5811      1.00000
    359      -3.5226      1.00000
    360      -3.4562      1.00000
    361      -3.4475      1.00000
    362      -3.4086      1.00000
    363      -3.3541      1.00000
    364      -3.3512      1.00000
    365      -3.3158      1.00000
    366      -3.2808      1.00000
    367      -3.2644      1.00000
    368      -3.2502      1.00000
    369      -3.1804      1.00000
    370      -3.0167      1.00000
    371      -2.8760      1.00000
    372      -2.8722      1.00000
    373      -2.8049      1.00000
    374      -2.7718      1.00000
    375      -2.7448      1.00000
    376      -2.7175      1.00000
    377      -2.6820      1.00000
    378      -2.6271      1.00000
    379      -2.4547      1.00000
    380      -2.3424      1.00000
    381      -0.8852      1.00000
    382      -0.8137      1.00000
    383      -0.7754      1.00000
    384      -0.6365      1.00000
    385      -0.5986      1.00000
    386       0.6503      1.00000
    387       3.4322      0.00000
    388       3.8218      0.00000
    389       4.0875      0.00000
    390       4.4500      0.00000
    391       4.5479      0.00000
    392       4.6804      0.00000
    393       4.7333      0.00000
    394       4.8685      0.00000
    395       5.0758      0.00000
    396       5.0990      0.00000
    397       5.2277      0.00000
    398       5.3965      0.00000
    399       5.4619      0.00000
    400       5.5017      0.00000
    401       5.5330      0.00000
    402       5.5717      0.00000
    403       5.6330      0.00000
    404       5.6386      0.00000
    405       5.7134      0.00000
    406       5.7229      0.00000
    407       5.8339      0.00000
    408       5.8609      0.00000
    409       5.9912      0.00000
    410       6.0959      0.00000
    411       6.1810      0.00000
    412       6.2044      0.00000
    413       6.3186      0.00000
    414       6.3504      0.00000
    415       6.3812      0.00000
    416       6.4090      0.00000
    417       6.4973      0.00000
    418       6.5283      0.00000
    419       6.5934      0.00000
    420       6.6021      0.00000
    421       6.6202      0.00000
    422       6.6435      0.00000
    423       6.6988      0.00000
    424       6.7302      0.00000
    425       6.7841      0.00000
    426       6.8130      0.00000
    427       6.8410      0.00000
    428       6.8723      0.00000
    429       6.8882      0.00000
    430       6.9079      0.00000
    431       6.9212      0.00000
    432       6.9665      0.00000
    433       6.9848      0.00000
    434       7.0118      0.00000
    435       7.0284      0.00000
    436       7.0643      0.00000
    437       7.0882      0.00000
    438       7.0988      0.00000
    439       7.1366      0.00000
    440       7.1597      0.00000
    441       7.1731      0.00000
    442       7.1934      0.00000
    443       7.2353      0.00000
    444       7.2693      0.00000
    445       7.3253      0.00000
    446       7.3441      0.00000
    447       7.3783      0.00000
    448       7.4016      0.00000
    449       7.4782      0.00000
    450       7.5029      0.00000
    451       7.5173      0.00000
    452       7.5396      0.00000
    453       7.5482      0.00000
    454       7.5678      0.00000
    455       7.6191      0.00000
    456       7.6455      0.00000
    457       7.6497      0.00000
    458       7.6877      0.00000
    459       7.6944      0.00000
    460       7.7115      0.00000
    461       7.7227      0.00000
    462       7.7614      0.00000
    463       7.7800      0.00000
    464       7.7952      0.00000
    465       7.8091      0.00000
    466       7.8552      0.00000
    467       7.8715      0.00000
    468       7.9161      0.00000
    469       7.9309      0.00000
    470       7.9570      0.00000
    471       7.9754      0.00000
    472       7.9822      0.00000
    473       8.0192      0.00000
    474       8.0609      0.00000
    475       8.0974      0.00000
    476       8.1220      0.00000
    477       8.1548      0.00000
    478       8.1827      0.00000
    479       8.2080      0.00000
    480       8.2110      0.00000
    481       8.2547      0.00000
    482       8.2624      0.00000
    483       8.3278      0.00000
    484       8.3541      0.00000
    485       8.3831      0.00000
    486       8.4121      0.00000
    487       8.4433      0.00000
    488       8.4666      0.00000
    489       8.5292      0.00000
    490       8.5675      0.00000
    491       8.5968      0.00000
    492       8.6137      0.00000
    493       8.6375      0.00000
    494       8.6717      0.00000
    495       8.7099      0.00000
    496       8.7249      0.00000
    497       8.7280      0.00000
    498       8.7529      0.00000
    499       8.8232      0.00000
    500       8.8379      0.00000
    501       8.8967      0.00000
    502       8.9104      0.00000
    503       8.9341      0.00000
    504       8.9548      0.00000
    505       8.9677      0.00000
    506       9.0215      0.00000
    507       9.0728      0.00000
    508       9.0796      0.00000
    509       9.1090      0.00000
    510       9.1376      0.00000
    511       9.1592      0.00000
    512       9.2236      0.00000
    513       9.2329      0.00000
    514       9.2549      0.00000
    515       9.3015      0.00000
    516       9.3179      0.00000
    517       9.3765      0.00000
    518       9.3984      0.00000
    519       9.4291      0.00000
    520       9.4923      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
-79.882  16.082 -16.338   0.009   0.022   0.037   0.009   0.020
 16.082   3.746  -6.503  -0.000  -0.003  -0.007  -0.001  -0.003
-16.338  -6.503  15.841   0.022   0.034   0.038   0.012   0.021
  0.009  -0.000   0.022 -73.379   0.005   0.013 -63.982   0.010
  0.022  -0.003   0.034   0.005 -73.325  -0.007   0.010 -63.932
  0.037  -0.007   0.038   0.013  -0.007 -73.355   0.018   0.003
  0.009  -0.001   0.012 -63.982   0.010   0.018 -55.840   0.012
  0.020  -0.003   0.021   0.010 -63.932   0.003   0.012 -55.792
  0.034  -0.007   0.022   0.018   0.003 -63.954   0.020   0.009
  0.009  -0.001  -0.027   8.502  -0.053  -0.058   4.960  -0.059
  0.019  -0.001  -0.032  -0.053   8.468  -0.088  -0.059   4.919
  0.037   0.003  -0.046  -0.058  -0.088   8.431  -0.065  -0.098
  0.018   0.031  -0.039   0.016   0.010   0.009   0.012   0.009
  0.009   0.028  -0.034  -0.000   0.000   0.010  -0.002  -0.001
  0.025   0.001  -0.007   0.004  -0.004  -0.006   0.004  -0.006
 -0.000   0.045  -0.052   0.010   0.022   0.012   0.009   0.017
  0.015   0.019  -0.027   0.016   0.006   0.016   0.016   0.006
  0.034  -0.015  -0.071  -0.016  -0.008  -0.004  -0.016  -0.005
  0.036  -0.014  -0.064  -0.002  -0.003  -0.008  -0.002  -0.002
 -0.019   0.001   0.005  -0.004  -0.002   0.006  -0.003  -0.003
  0.071  -0.024  -0.109  -0.008  -0.023  -0.010  -0.005  -0.020
  0.019  -0.009  -0.041  -0.008  -0.004  -0.017  -0.006  -0.003
 -0.085  -0.042   0.023   0.037   0.009   0.018   0.035   0.008
 -0.079  -0.037   0.020   0.026   0.022   0.009   0.025   0.022
  0.007  -0.003   0.003  -0.005   0.029  -0.017  -0.004   0.028
 -0.135  -0.060   0.033   0.009   0.045   0.032   0.008   0.043
 -0.051  -0.026   0.013  -0.012   0.003   0.037  -0.013   0.003
  0.004   0.002  -0.001   0.018   0.011   0.030   0.014   0.008
  0.002   0.002   0.009   0.026   0.031   0.030   0.018   0.023
 -0.001   0.001   0.006   0.010   0.021   0.002   0.008   0.015
 -0.002  -0.001   0.000  -0.013  -0.002  -0.022  -0.010  -0.000
  0.000   0.001   0.006   0.002   0.029   0.009   0.001   0.020
  0.002   0.002   0.002  -0.004   0.018   0.026  -0.003   0.014
 -0.000   0.000   0.001  -0.014  -0.000   0.012  -0.011  -0.000
 -0.010  -0.001  -0.003  -0.035  -0.033  -0.060  -0.038  -0.031
 -0.006   0.006  -0.002  -0.039  -0.069  -0.069  -0.046  -0.071
  0.000   0.004  -0.000  -0.027  -0.035  -0.015  -0.027  -0.040
  0.005  -0.000   0.003   0.022   0.005   0.034   0.025   0.005
 -0.002   0.004  -0.001  -0.015  -0.039  -0.036  -0.013  -0.049
 -0.005   0.001  -0.002  -0.013  -0.039  -0.039  -0.006  -0.041
  0.000   0.000   0.000   0.012  -0.000  -0.017   0.019  -0.000
 pseudopotential strength for first ion, spin component:           2
-79.915  16.119 -16.338   0.000   0.004   0.017  -0.001   0.003
 16.119   3.725  -6.566   0.004   0.007   0.004   0.005   0.008
-16.338  -6.566  15.458  -0.004  -0.006  -0.004   0.001  -0.000
  0.000   0.004  -0.004 -73.507   0.019   0.036 -64.083   0.018
  0.004   0.007  -0.006   0.019 -73.396  -0.011   0.018 -63.989
  0.017   0.004  -0.004   0.036  -0.011 -73.429   0.032  -0.008
 -0.001   0.005   0.001 -64.083   0.018   0.032 -55.922   0.016
  0.003   0.008  -0.000   0.018 -63.989  -0.008   0.016 -55.842
  0.015   0.005  -0.002   0.032  -0.008 -64.017   0.028  -0.006
 -0.021  -0.011   0.035   8.417   0.001   0.010   4.874  -0.004
 -0.030  -0.016   0.048   0.001   8.473  -0.017  -0.004   4.921
 -0.014  -0.014   0.028   0.010  -0.017   8.454   0.003  -0.022
  0.042  -0.002   0.025   0.009  -0.002  -0.005   0.010  -0.000
  0.024   0.001   0.018  -0.006  -0.008  -0.002  -0.004  -0.005
  0.045  -0.009   0.011   0.002  -0.005  -0.007   0.001  -0.004
 -0.008   0.009   0.023  -0.002   0.006  -0.007  -0.000   0.008
  0.043  -0.007   0.023   0.006  -0.000   0.009   0.006   0.001
 -0.017   0.008  -0.055   0.000   0.010   0.019   0.001   0.007
 -0.002   0.005  -0.047   0.012   0.014   0.010   0.013   0.013
 -0.043   0.007   0.003  -0.003   0.006   0.004  -0.004   0.009
  0.037   0.003  -0.075   0.010   0.008   0.024   0.007   0.007
 -0.030   0.008  -0.031   0.001   0.006   0.000  -0.003   0.004
  0.000  -0.022   0.014  -0.012  -0.014  -0.033  -0.014  -0.014
 -0.012  -0.020   0.012  -0.021  -0.020  -0.014  -0.021  -0.020
  0.037  -0.001   0.005   0.006  -0.015   0.002   0.006  -0.015
 -0.052  -0.031   0.011  -0.014  -0.023  -0.039  -0.014  -0.024
  0.020  -0.013   0.009  -0.002  -0.009  -0.014  -0.003  -0.009
  0.007   0.001  -0.020   0.003  -0.003   0.005   0.002  -0.002
  0.007   0.000  -0.022   0.004   0.002   0.001   0.002   0.001
  0.001  -0.000  -0.005   0.002   0.004  -0.004   0.002   0.003
 -0.005  -0.001   0.014  -0.004   0.004  -0.003  -0.003   0.004
  0.003  -0.000  -0.009  -0.004   0.005  -0.001  -0.003   0.002
  0.005   0.001  -0.014  -0.008   0.002   0.004  -0.006   0.001
  0.000   0.000   0.000  -0.009  -0.000   0.004  -0.006  -0.000
 -0.009  -0.010  -0.000  -0.012   0.019  -0.007  -0.012   0.016
 -0.004  -0.009  -0.004   0.003   0.006   0.014  -0.001   0.003
  0.001  -0.001  -0.002  -0.018  -0.008   0.019  -0.015  -0.009
  0.004   0.007   0.002   0.008  -0.034  -0.004   0.009  -0.028
 -0.001  -0.004  -0.002   0.019   0.003   0.002   0.017  -0.002
 -0.005  -0.006  -0.000   0.032  -0.005   0.005   0.029  -0.005
 -0.001  -0.000   0.002   0.033   0.001  -0.021   0.030   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.000  -0.001  -0.001  -0.000  -0.001
  0.003   1.220  -0.001   0.089   0.116   0.008  -0.095  -0.124  -0.009   0.004   0.005   0.002  -0.164  -0.145  -0.014  -0.227
  0.005  -0.001   0.000  -0.002  -0.002  -0.002   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.089  -0.002   2.304   0.275   0.320  -0.339  -0.294  -0.343   0.011   0.008   0.009   0.017   0.034  -0.024   0.034
  0.001   0.116  -0.002   0.275   2.445   0.409  -0.294  -0.489  -0.437   0.008   0.015   0.011   0.022   0.022   0.004   0.036
  0.001   0.008  -0.002   0.320   0.409   2.611  -0.343  -0.437  -0.668   0.009   0.011   0.019   0.094   0.033  -0.010   0.097
 -0.000  -0.095   0.001  -0.339  -0.294  -0.343   0.382   0.315   0.366  -0.010  -0.008  -0.010  -0.019  -0.036   0.026  -0.037
 -0.001  -0.124   0.002  -0.294  -0.489  -0.437   0.315   0.541   0.466  -0.008  -0.014  -0.012  -0.024  -0.024  -0.004  -0.039
 -0.001  -0.009   0.002  -0.343  -0.437  -0.668   0.366   0.466   0.733  -0.010  -0.012  -0.019  -0.103  -0.036   0.011  -0.105
 -0.000   0.004  -0.000   0.011   0.008   0.009  -0.010  -0.008  -0.010   0.000   0.000   0.000   0.000   0.000  -0.000   0.001
 -0.001   0.005  -0.000   0.008   0.015   0.011  -0.008  -0.014  -0.012   0.000   0.000   0.000   0.001   0.000  -0.001   0.001
 -0.000   0.002  -0.000   0.009   0.011   0.019  -0.010  -0.012  -0.019   0.000   0.000   0.001   0.003   0.001  -0.000   0.003
 -0.001  -0.164   0.000   0.017   0.022   0.094  -0.019  -0.024  -0.103   0.000   0.001   0.003   1.961  -0.031  -0.010  -0.042
 -0.001  -0.145   0.000   0.034   0.022   0.033  -0.036  -0.024  -0.036   0.000   0.000   0.001  -0.031   1.978  -0.003  -0.035
 -0.000  -0.014  -0.000  -0.024   0.004  -0.010   0.026  -0.004   0.011  -0.000  -0.001  -0.000  -0.010  -0.003   2.001  -0.005
 -0.001  -0.227   0.000   0.034   0.036   0.097  -0.037  -0.039  -0.105   0.001   0.001   0.003  -0.042  -0.035  -0.005   1.948
 -0.000  -0.098   0.000   0.044   0.025   0.020  -0.048  -0.028  -0.021   0.002   0.001   0.000  -0.025  -0.016  -0.009  -0.028
 -0.000   0.014   0.000  -0.024  -0.022  -0.034   0.027   0.024   0.037  -0.001  -0.001  -0.001  -0.006   0.002   0.004   0.002
 -0.000   0.013   0.000  -0.020  -0.022  -0.023   0.022   0.024   0.024  -0.001  -0.001  -0.001   0.002  -0.009  -0.001   0.002
  0.000  -0.008  -0.000   0.003  -0.006   0.005  -0.003   0.007  -0.006   0.000  -0.000   0.000   0.004  -0.001  -0.014  -0.001
 -0.001   0.025   0.000  -0.023  -0.038  -0.046   0.025   0.042   0.050  -0.001  -0.001  -0.001   0.002   0.002  -0.001  -0.009
 -0.000   0.004   0.000  -0.009  -0.014  -0.023   0.010   0.016   0.026  -0.000  -0.000  -0.001   0.003   0.002   0.003   0.001
 -0.000   0.002   0.000  -0.004  -0.003  -0.005   0.004   0.003   0.005  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.000
 -0.000   0.002   0.000  -0.003  -0.003  -0.003   0.003   0.003   0.003  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.001  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000   0.003   0.000  -0.003  -0.006  -0.007   0.004   0.006   0.007  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.002   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.002   0.000  -0.011  -0.011  -0.018   0.010   0.010   0.015  -0.000  -0.000  -0.000   0.005   0.000   0.003   0.001
 -0.001   0.005   0.000  -0.019  -0.021  -0.024   0.015   0.018   0.021  -0.000  -0.000  -0.001   0.003   0.003   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.009  -0.002   0.002   0.006   0.003  -0.000  -0.000  -0.000  -0.001   0.004   0.001  -0.001
  0.001  -0.003  -0.000   0.011   0.012   0.019  -0.010  -0.011  -0.016   0.000   0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000   0.002   0.000  -0.003  -0.017  -0.005   0.003   0.011   0.005  -0.000  -0.000  -0.000   0.002  -0.001   0.002   0.003
 -0.001   0.003   0.000  -0.004  -0.012  -0.018   0.006   0.011   0.014  -0.000  -0.000  -0.000   0.002  -0.002   0.000   0.004
  0.000  -0.000  -0.000   0.006   0.000  -0.003  -0.003   0.000   0.002   0.000  -0.000  -0.000  -0.002   0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003  -0.002  -0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.001   0.001   0.002  -0.001  -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  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.623   0.001  -0.272  -0.349  -0.341   0.297   0.381   0.372  -0.008  -0.011  -0.010  -0.135  -0.113  -0.031  -0.172
  0.000   0.001  -0.000   0.001   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
 -0.000  -0.272   0.001  -0.117  -0.127  -0.127   0.124   0.141   0.142  -0.004  -0.004  -0.004  -0.079  -0.079   0.015  -0.043
 -0.001  -0.349   0.001  -0.127  -0.177  -0.162   0.141   0.195   0.182  -0.004  -0.005  -0.005  -0.046  -0.068  -0.060  -0.101
 -0.001  -0.341   0.001  -0.127  -0.162  -0.180   0.142   0.181   0.199  -0.004  -0.005  -0.005  -0.086  -0.039   0.014  -0.111
  0.000   0.297  -0.001   0.124   0.141   0.142  -0.132  -0.157  -0.159   0.004   0.005   0.005   0.086   0.086  -0.017   0.047
  0.001   0.381  -0.001   0.141   0.195   0.181  -0.157  -0.214  -0.203   0.005   0.006   0.006   0.050   0.075   0.065   0.110
  0.001   0.372  -0.001   0.142   0.182   0.199  -0.159  -0.203  -0.220   0.005   0.006   0.006   0.093   0.042  -0.015   0.121
 -0.000  -0.008   0.000  -0.004  -0.004  -0.004   0.004   0.005   0.005  -0.000  -0.000  -0.000  -0.003  -0.003   0.001  -0.002
 -0.000  -0.011   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.002  -0.003  -0.002  -0.004
 -0.000  -0.010   0.000  -0.004  -0.005  -0.005   0.005   0.006   0.006  -0.000  -0.000  -0.000  -0.003  -0.001   0.001  -0.004
 -0.000  -0.135   0.001  -0.079  -0.046  -0.086   0.086   0.050   0.093  -0.003  -0.002  -0.003  -0.021  -0.021  -0.008  -0.033
 -0.000  -0.113   0.001  -0.079  -0.068  -0.039   0.086   0.075   0.042  -0.003  -0.003  -0.001  -0.021  -0.014  -0.006  -0.029
 -0.000  -0.031   0.000   0.015  -0.060   0.014  -0.017   0.065  -0.015   0.001  -0.002   0.001  -0.008  -0.006   0.004  -0.008
 -0.001  -0.172   0.001  -0.043  -0.101  -0.111   0.047   0.110   0.121  -0.002  -0.004  -0.004  -0.033  -0.029  -0.008  -0.038
 -0.000  -0.097   0.001   0.008  -0.036  -0.081  -0.008   0.040   0.088   0.000  -0.001  -0.003  -0.018  -0.017  -0.004  -0.022
 -0.000   0.011  -0.000   0.004   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000  -0.003   0.001   0.004   0.004
 -0.000   0.008  -0.000   0.004   0.004   0.004  -0.003  -0.004  -0.004   0.000   0.000   0.000   0.000  -0.003   0.000   0.003
 -0.000   0.003  -0.000   0.002   0.003   0.002  -0.002  -0.003  -0.002   0.000   0.000   0.000   0.004   0.000  -0.008  -0.000
 -0.000   0.013  -0.000   0.004   0.007   0.006  -0.005  -0.006  -0.006   0.000   0.000   0.000   0.003   0.003  -0.000  -0.002
 -0.000   0.010  -0.000   0.003   0.005   0.005  -0.004  -0.005  -0.005   0.000   0.000   0.000   0.003   0.005   0.002   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   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
  0.001   0.005  -0.000   0.000   0.003   0.000  -0.003  -0.003  -0.003   0.000   0.000   0.000   0.006   0.001  -0.001   0.002
  0.001   0.006  -0.000  -0.000   0.001   0.002  -0.003  -0.004  -0.004   0.000   0.000   0.000   0.006   0.006   0.000   0.005
  0.000  -0.000   0.000  -0.001  -0.002   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.005   0.004   0.001
 -0.001  -0.005   0.000  -0.001  -0.004  -0.001   0.003   0.003   0.003  -0.000  -0.000  -0.000  -0.002  -0.003   0.005  -0.005
  0.001   0.002  -0.000   0.002  -0.002   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.001   0.001   0.005   0.006
  0.001   0.004  -0.000   0.004   0.000  -0.000  -0.002  -0.002  -0.002   0.000   0.000   0.000   0.001  -0.002   0.000   0.006
 -0.000   0.000  -0.000   0.003   0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001   0.000   0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0072
    FORNL :  cpu time      0.2753: real time      0.2766
    STRESS:  cpu time      2.7424: real time      2.7499
    FORCOR:  cpu time      0.4195: real time      0.4206
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.59524   962.59524   962.59524
  Ewald     228.72002  1995.17822 -3704.29662  1667.41201  -704.98216  1782.82814
  Hartree 23317.76331 24907.96787 19742.81796  1502.72532  -691.86100  1625.51985
  E(xc)   -4580.75871 -4580.90116 -4579.95317     0.35796    -0.15146     0.23701
  Local  -38901.02374-42263.01774-31398.41400 -3168.52659  1403.74242 -3401.52605
  n-local   426.59010   432.05963   418.53184    -3.69844     8.62157     1.23879
  augment  3760.93732  3761.35863  3763.40712     0.23827    -1.08142    -1.08980
  Kinetic 14784.48176 14783.93480 14794.40032     1.47301   -14.32548    -7.20243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69472    -0.82451    -0.91132    -0.01845    -0.03753     0.00552
  in kB      -0.46807    -0.55552    -0.61400    -0.01243    -0.02528     0.00372
  external pressure =       -0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2377.99
      direct lattice vectors                 reciprocal lattice vectors
    13.733701783  0.061971306  0.030230089     0.072625631  0.041861601 -0.000429353
    -6.817482502 11.828148140  0.049496671    -0.000379420  0.084327482 -0.000497759
     0.036547886  0.086351759 14.601357017    -0.000149075 -0.000372528  0.068489361

  length of vectors
    13.733874871 13.652311379 14.601658094     0.083827563  0.084329805  0.068490537


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.388E+03 0.127E+03 0.578E+02   -.390E+03 -.131E+03 -.635E+02   0.231E+01 0.417E+01 0.575E+01
   -.198E+03 0.156E+03 -.210E+03   0.202E+03 -.150E+03 0.212E+03   -.349E+01 -.593E+01 -.170E+01
   -.338E+03 0.382E+03 -.212E+03   0.342E+03 -.376E+03 0.214E+03   -.446E+01 -.589E+01 -.164E+01
   0.258E+03 -.124E+03 0.100E+03   -.263E+03 0.117E+03 -.103E+03   0.531E+01 0.729E+01 0.228E+01
   0.291E+03 -.272E+03 0.303E+03   -.296E+03 0.266E+03 -.306E+03   0.445E+01 0.615E+01 0.227E+01
   0.234E+03 -.178E+03 0.182E+03   -.235E+03 0.170E+03 -.180E+03   0.149E+01 0.763E+01 -.272E+01
   0.413E+03 -.112E+03 0.312E+03   -.417E+03 0.106E+03 -.311E+03   0.337E+01 0.622E+01 -.113E+01
   -.282E+03 0.937E+02 -.266E+03   0.285E+03 -.881E+02 0.264E+03   -.306E+01 -.558E+01 0.230E+01
   -.586E+03 0.165E+03 -.364E+03   0.592E+03 -.160E+03 0.361E+03   -.606E+01 -.499E+01 0.283E+01
   -.179E+03 -.132E+03 0.111E+03   0.178E+03 0.130E+03 -.110E+03   0.655E+00 0.140E+01 -.867E+00
   0.263E+03 -.408E+02 0.145E+03   -.263E+03 0.403E+02 -.144E+03   -.284E+00 0.482E+00 -.992E+00
   -.522E+02 0.185E+03 0.143E+03   0.483E+02 -.188E+03 -.146E+03   0.385E+01 0.311E+01 0.336E+01
   -.284E+03 0.778E+01 -.103E+03   0.284E+03 -.715E+01 0.102E+03   0.292E+00 -.630E+00 0.119E+01
   0.827E+02 -.168E+03 -.940E+02   -.791E+02 0.173E+03 0.979E+02   -.361E+01 -.500E+01 -.387E+01
   0.167E+03 0.159E+03 -.709E+02   -.166E+03 -.157E+03 0.704E+02   -.308E+00 -.152E+01 0.517E+00
   -.116E+03 0.277E+03 0.148E+03   0.110E+03 -.273E+03 -.150E+03   0.531E+01 -.399E+01 0.183E+01
   -.180E+03 -.191E+03 0.206E+03   0.184E+03 0.188E+03 -.198E+03   -.402E+01 0.309E+01 -.798E+01
   -.395E+03 -.143E+03 0.405E+03   0.398E+03 0.141E+03 -.399E+03   -.313E+01 0.138E+01 -.616E+01
   0.680E+02 0.421E+03 0.294E+03   -.708E+02 -.413E+03 -.297E+03   0.280E+01 -.801E+01 0.321E+01
   -.192E+02 -.314E+03 -.251E+03   0.207E+02 0.306E+03 0.252E+03   -.155E+01 0.797E+01 -.145E+01
   0.218E+03 0.145E+03 -.291E+03   -.221E+03 -.144E+03 0.284E+03   0.289E+01 -.849E+00 0.754E+01
   -.608E+02 -.536E+03 -.285E+03   0.661E+02 0.537E+03 0.287E+03   -.522E+01 -.156E+01 -.243E+01
   0.403E+03 0.178E+03 -.280E+03   -.407E+03 -.176E+03 0.272E+03   0.367E+01 -.293E+01 0.826E+01
   -.325E+02 -.984E+02 -.581E+02   0.328E+02 0.989E+02 0.585E+02   -.354E+00 -.497E+00 -.392E+00
   -.146E+02 -.122E+03 -.129E+03   0.150E+02 0.120E+03 0.133E+03   -.357E+00 0.147E+01 -.466E+01
   0.136E+03 0.364E+02 -.110E+03   -.139E+03 -.368E+02 0.108E+03   0.349E+01 0.484E+00 0.249E+01
   0.186E+03 0.891E+02 -.884E+02   -.188E+03 -.873E+02 0.848E+02   0.260E+01 -.194E+01 0.375E+01
   0.114E+03 -.181E+02 -.401E+02   -.113E+03 0.200E+02 0.375E+02   -.176E+01 -.196E+01 0.271E+01
   0.451E+02 -.217E+03 -.127E+03   -.446E+02 0.217E+03 0.131E+03   -.480E+00 0.544E+00 -.429E+01
   -.837E+02 0.762E+02 -.568E+02   0.837E+02 -.758E+02 0.570E+02   0.104E+00 -.438E+00 -.187E+00
   0.247E+02 0.134E+03 0.869E+02   -.254E+02 -.134E+03 -.912E+02   0.760E+00 -.678E+00 0.446E+01
   -.139E+03 -.159E+01 0.518E+02   0.141E+03 0.115E-01 -.480E+02   -.256E+01 0.165E+01 -.398E+01
   -.363E+01 0.186E+03 0.162E+03   0.328E+01 -.184E+03 -.167E+03   0.367E+00 -.121E+01 0.488E+01
   0.169E+02 0.965E+02 0.815E+02   -.170E+02 -.970E+02 -.817E+02   0.175E+00 0.547E+00 0.137E+00
   -.175E+03 -.983E+02 0.163E+03   0.178E+03 0.990E+02 -.162E+03   -.351E+01 -.732E+00 -.198E+01
   0.910E+02 -.654E+02 0.776E+02   -.905E+02 0.650E+02 -.774E+02   -.550E+00 0.438E+00 -.257E+00
   -.106E+03 0.582E+01 0.598E+02   0.104E+03 -.786E+01 -.569E+02   0.181E+01 0.214E+01 -.302E+01
   -.174E+03 0.226E+02 -.198E+03   0.176E+03 -.465E+02 0.213E+03   -.179E+01 0.240E+02 -.155E+02
   -.137E+03 0.678E+01 -.298E+03   0.138E+03 -.353E+02 0.314E+03   -.106E+01 0.286E+02 -.158E+02
   0.174E+03 -.137E+03 -.334E+03   -.166E+03 0.149E+03 0.360E+03   -.780E+01 -.123E+02 -.256E+02
   -.284E+03 -.388E+02 0.217E+03   0.307E+03 0.414E+02 -.223E+03   -.227E+02 -.261E+01 0.649E+01
   0.164E+03 -.146E+02 0.235E+03   -.168E+03 0.422E+02 -.248E+03   0.419E+01 -.277E+02 0.130E+02
   0.176E+03 0.260E+01 -.346E+03   -.166E+03 0.704E+01 0.370E+03   -.101E+02 -.969E+01 -.240E+02
   -.780E+02 -.131E+03 0.136E+03   0.105E+03 0.121E+03 -.138E+03   -.270E+02 0.102E+02 0.202E+01
   0.499E+02 -.218E+03 -.246E+03   -.292E+02 0.233E+03 0.268E+03   -.208E+02 -.152E+02 -.220E+02
   0.159E+03 -.190E+02 0.219E+03   -.161E+03 0.436E+02 -.234E+03   0.256E+01 -.246E+02 0.151E+02
   0.676E+02 0.568E+02 0.391E+03   -.664E+02 -.298E+02 -.409E+03   -.118E+01 -.271E+02 0.175E+02
   -.390E+01 -.686E+02 -.339E+03   0.611E+01 0.420E+02 0.355E+03   -.223E+01 0.267E+02 -.157E+02
   -.108E+03 0.696E+02 0.317E+03   0.124E+03 -.692E+02 -.325E+03   -.164E+02 -.432E+00 0.762E+01
   0.207E+03 -.153E+02 -.180E+03   -.227E+03 0.129E+02 0.181E+03   0.193E+02 0.241E+01 -.125E+01
   -.157E+03 0.169E+03 0.240E+03   0.146E+03 -.183E+03 -.261E+03   0.102E+02 0.143E+02 0.208E+02
   -.195E+02 -.135E+03 -.424E+03   0.569E+01 0.137E+03 0.434E+03   0.139E+02 -.201E+01 -.998E+01
   -.492E+02 0.198E+03 0.264E+03   0.284E+02 -.214E+03 -.285E+03   0.209E+02 0.154E+02 0.217E+02
   0.722E+02 0.131E+03 -.125E+03   -.960E+02 -.119E+03 0.129E+03   0.239E+02 -.123E+02 -.440E+01
   -.167E+03 0.571E+02 0.414E+03   0.159E+03 -.680E+02 -.439E+03   0.815E+01 0.109E+02 0.257E+02
   -.229E+03 -.294E+03 0.119E+03   0.223E+03 0.326E+03 -.112E+03   0.630E+01 -.314E+02 -.714E+01
   -.167E+03 -.304E+03 0.360E+02   0.159E+03 0.337E+03 -.303E+02   0.781E+01 -.328E+02 -.570E+01
   0.392E+03 -.581E+02 -.214E+02   -.419E+03 0.438E+02 0.351E+02   0.276E+02 0.144E+02 -.137E+02
   -.232E+03 0.243E+03 -.210E+03   0.242E+03 -.249E+03 0.225E+03   -.951E+01 0.658E+01 -.144E+02
   -.972E+02 -.363E+03 0.105E+03   0.837E+02 0.394E+03 -.105E+03   0.136E+02 -.319E+02 -.191E+00
   0.427E+03 -.162E+03 -.445E+01   -.457E+03 0.161E+03 0.175E+02   0.293E+02 0.138E+01 -.131E+02
   -.190E+03 0.234E+03 -.164E+03   0.199E+03 -.244E+03 0.175E+03   -.910E+01 0.102E+02 -.116E+02
   0.417E+03 -.225E+03 0.726E+02   -.448E+03 0.222E+03 -.616E+02   0.312E+02 0.305E+01 -.111E+02
   -.683E+02 0.343E+03 0.446E+02   0.916E+02 -.353E+03 -.287E+02   -.234E+02 0.103E+02 -.160E+02
   0.165E+03 -.306E+03 0.107E+03   -.175E+03 0.315E+03 -.118E+03   0.999E+01 -.888E+01 0.105E+02
   -.388E+03 0.196E+03 -.558E+02   0.418E+03 -.193E+03 0.456E+02   -.306E+02 -.312E+01 0.102E+02
   0.271E+03 -.297E+03 0.162E+03   -.284E+03 0.311E+03 -.172E+03   0.128E+02 -.147E+02 0.977E+01
   0.621E+02 -.279E+03 -.372E+02   -.833E+02 0.285E+03 0.220E+02   0.213E+02 -.578E+01 0.152E+02
   -.427E+03 0.335E+02 0.627E+02   0.456E+03 -.201E+02 -.777E+02   -.285E+02 -.135E+02 0.150E+02
   -.414E+03 0.252E+03 -.210E+02   0.442E+03 -.252E+03 0.493E+01   -.283E+02 -.505E+00 0.161E+02
   0.173E+03 0.316E+03 -.131E+03   -.160E+03 -.347E+03 0.129E+03   -.134E+02 0.307E+02 0.158E+01
   0.184E+03 0.283E+03 -.924E+02   -.177E+03 -.314E+03 0.857E+02   -.714E+01 0.308E+02 0.667E+01
   0.159E+03 0.353E+03 -.221E+02   -.151E+03 -.387E+03 0.174E+02   -.715E+01 0.340E+02 0.468E+01
   0.598E+02 -.114E+03 -.309E+03   -.380E+02 0.118E+03 0.333E+03   -.219E+02 -.401E+01 -.241E+02
   0.464E+02 -.227E+03 -.352E+03   -.228E+02 0.238E+03 0.372E+03   -.237E+02 -.119E+02 -.202E+02
   0.871E+02 0.105E+03 -.329E+03   -.985E+02 -.845E+02 0.347E+03   0.115E+02 -.209E+02 -.181E+02
   -.540E+02 0.265E+03 0.323E+03   0.307E+02 -.279E+03 -.346E+03   0.234E+02 0.146E+02 0.237E+02
   -.102E+03 -.101E+03 0.245E+03   0.116E+03 0.779E+02 -.258E+03   -.137E+02 0.227E+02 0.130E+02
   0.205E+03 0.161E+03 -.334E+03   -.219E+03 -.138E+03 0.351E+03   0.136E+02 -.222E+02 -.171E+02
   -.625E+02 0.129E+03 0.330E+03   0.410E+02 -.135E+03 -.354E+03   0.216E+02 0.560E+01 0.246E+02
   0.127E+03 0.118E+03 -.198E+03   -.146E+03 -.103E+03 0.209E+03   0.192E+02 -.155E+02 -.118E+02
   -.126E+03 -.119E+03 0.219E+03   0.145E+03 0.104E+03 -.232E+03   -.196E+02 0.151E+02 0.127E+02
   -.168E+03 -.153E+03 0.412E+03   0.180E+03 0.132E+03 -.429E+03   -.115E+02 0.213E+02 0.168E+02
   0.688E+02 -.375E+03 -.398E+03   -.458E+02 0.389E+03 0.422E+03   -.231E+02 -.140E+02 -.238E+02
   -.414E+02 0.290E+03 0.392E+03   0.178E+02 -.301E+03 -.413E+03   0.237E+02 0.111E+02 0.202E+02
   0.238E+03 -.965E+02 0.382E+03   -.251E+03 0.951E+02 -.404E+03   0.128E+02 0.136E+01 0.221E+02
   -.191E+03 0.704E+02 -.386E+03   0.201E+03 -.683E+02 0.406E+03   -.988E+01 -.212E+01 -.195E+02
   0.241E+03 -.953E+02 0.439E+03   -.250E+03 0.928E+02 -.458E+03   0.892E+01 0.254E+01 0.197E+02
   0.179E+03 -.169E+02 0.291E+03   -.175E+03 0.372E+02 -.313E+03   -.399E+01 -.204E+02 0.218E+02
   -.167E+03 0.510E+01 -.274E+03   0.160E+03 -.242E+02 0.295E+03   0.641E+01 0.191E+02 -.211E+02
   -.336E+03 0.180E+03 -.488E+03   0.348E+03 -.180E+03 0.511E+03   -.117E+02 -.362E+00 -.234E+02
   0.114E+03 -.239E+03 -.710E+02   -.117E+03 0.252E+03 0.508E+02   0.349E+01 -.133E+02 0.203E+02
   0.140E+03 -.279E+03 -.229E+03   -.146E+03 0.294E+03 0.222E+03   0.631E+01 -.159E+02 0.736E+01
   0.126E+03 0.282E+03 -.860E+02   -.127E+03 -.299E+03 0.604E+02   0.650E+00 0.168E+02 0.257E+02
   -.486E+03 0.464E+02 0.521E+02   0.509E+03 -.522E+02 -.594E+02   -.234E+02 0.581E+01 0.729E+01
   0.223E+03 0.386E+03 0.255E+01   -.228E+03 -.408E+03 -.273E+02   0.525E+01 0.225E+02 0.249E+02
   0.109E+03 0.268E+03 -.616E+01   -.110E+03 -.291E+03 -.168E+02   0.276E+00 0.226E+02 0.230E+02
   -.357E+03 0.617E+02 -.686E+02   0.381E+03 -.678E+02 0.498E+02   -.238E+02 0.611E+01 0.188E+02
   -.580E+03 0.654E+02 0.125E+03   0.599E+03 -.698E+02 -.134E+03   -.194E+02 0.437E+01 0.864E+01
   0.168E+03 -.394E+03 -.161E+03   -.169E+03 0.410E+03 0.152E+03   0.103E+01 -.158E+02 0.893E+01
   0.426E+03 -.582E+02 -.127E+03   -.444E+03 0.625E+02 0.134E+03   0.186E+02 -.428E+01 -.744E+01
   -.851E+02 0.306E+03 0.169E+03   0.852E+02 -.323E+03 -.160E+03   -.608E-01 0.170E+02 -.815E+01
   0.535E+03 -.343E+02 -.690E+02   -.556E+03 0.385E+02 0.763E+02   0.203E+02 -.419E+01 -.732E+01
   0.365E+03 -.513E+02 0.994E+02   -.390E+03 0.578E+02 -.808E+02   0.249E+02 -.659E+01 -.186E+02
   -.124E+03 0.229E+03 0.103E+03   0.126E+03 -.243E+03 -.821E+02   -.288E+01 0.134E+02 -.206E+02
   -.181E+03 0.397E+03 0.231E+03   0.188E+03 -.413E+03 -.224E+03   -.696E+01 0.162E+02 -.739E+01
   -.179E+03 -.325E+03 -.208E+02   0.184E+03 0.351E+03 0.444E+02   -.500E+01 -.259E+02 -.236E+02
   -.988E+02 -.264E+03 0.391E+02   0.993E+02 0.286E+03 -.156E+02   -.557E+00 -.218E+02 -.236E+02
   -.200E+03 -.416E+03 0.102E+03   0.201E+03 0.434E+03 -.782E+02   -.145E+01 -.185E+02 -.242E+02
 -----------------------------------------------------------------------------------------------
   0.494E+01 0.163E+00 -.241E+01   0.162E-11 0.853E-12 0.981E-12   -.481E+01 -.162E+00 0.217E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.23422      4.15449      5.45569         0.006408      0.000932      0.005581
      1.54443      5.26416     11.32475        -0.005602      0.002450      0.001352
      8.42627      1.30355      6.42512         0.003820      0.005553     -0.004356
     -1.50676     10.69791      8.24025         0.001463      0.001180     -0.001536
      5.41679      6.71056      3.33660        -0.000511     -0.003728      0.001427
     -2.98694      8.02682      8.14388         0.002098      0.001789      0.004046
      3.75111      4.10001      3.32774        -0.002187     -0.000205     -0.001123
      3.18047      7.89382     11.28014        -0.001881     -0.000090     -0.010221
      9.93915      3.94516      6.52889        -0.006570      0.003359     -0.002597
     -3.65241     11.89234     13.12684        -0.000253     -0.001095     -0.002011
     -1.51213      2.77237     13.02787         0.002094      0.000265      0.004351
      5.38050      9.20799     13.16641         0.007694     -0.002438      0.001494
      8.46346      9.20879      1.64936        -0.001370      0.000410     -0.003425
      1.57346      2.78788      1.52776         0.004405      0.004979      0.002202
     10.60099      0.08033      1.55789        -0.000354     -0.002307      0.005045
     -1.49641      5.33120      8.18816        -0.000862      0.008795     -0.004213
      3.13841      7.87719      8.23731        -0.003315      0.001135     -0.000550
      9.98654      3.91675      3.39267        -0.006210     -0.006697      0.007387
      5.30896      1.33221      3.37938        -0.010601      0.008991      0.004274
      1.65654     10.65608     11.24662        -0.004880     -0.003056     -0.015913
     -3.03247      8.05870     11.28861         0.000991      0.004775      0.001182
      8.42427      6.72341      6.45420         0.006165      0.005139      0.003915
      3.82008      4.10611      6.43859         0.000862      0.004165      0.002478
     -1.50561      2.69777      1.62264        -0.002731     -0.008625      0.002462
     -1.43024     10.75388     11.37276        -0.003907     -0.000622     -0.000640
     -1.47619      5.31901     11.38545         0.008603     -0.001368      0.002658
      5.37401      1.33748      6.51492         0.000590      0.006403      0.008905
      5.40984      9.17844      1.69956         0.002436      0.000870     -0.001381
      5.37989      6.82973      6.46929        -0.006138      0.001071      0.005132
     -3.66140     11.81688      1.61521        -0.005746     -0.007443     -0.000120
      1.53761      5.17809      8.19492         0.005609      0.000881     -0.000753
      1.56281     10.67467      8.16976        -0.001561     -0.006613     -0.001830
      8.40126      1.21347      3.29709         0.002269      0.007103     -0.001356
      8.44667      9.28273     13.05667         0.004881      0.005400     -0.002414
      8.44268      6.67806      3.27302        -0.005356      0.002588      0.000769
     10.64695      0.15741     13.08727         0.006703     -0.000399      0.002788
      1.54553      2.79066     12.97707         0.000345     -0.001698     -0.000329
     11.71606      1.34400      1.95653        -0.007370      0.001971      0.006045
     -1.88816      9.34891     11.69465         0.000648      0.009426     -0.001786
      0.01832      5.50766     11.85094         0.000005     -0.001230     -0.007172
     -1.75018      7.01324      7.99285         0.004127      0.009929      0.014202
      1.95373      6.61807      7.92650         0.003112     -0.005566     -0.005785
      6.87280      1.48132      6.92676         0.012615     -0.004701     -0.005128
      4.90308     10.90098     13.11828         0.004557      0.007337      0.011527
      6.81969      9.50543      2.17669        -0.005224     -0.007734     -0.008362
     -4.79240     10.64499     12.73072         0.003516     -0.000748     -0.012766
      8.91163      2.59116      2.93964         0.001287     -0.001377      0.003833
      4.94593      5.40966      6.80561        -0.006953      0.011977      0.011975
      4.83061      2.92860      3.14886        -0.014889     -0.006998     -0.024592
      2.00909      9.00093     11.27804        -0.001415     -0.001735     -0.022424
      0.06081     10.44662      7.81510         0.004018      0.002860      0.001514
      8.65600      4.98253      6.59934         0.008979     -0.011922     -0.005754
      0.13318      2.46032     12.50850         0.010293      0.006210      0.006975
      2.14603      1.13022      1.63812         0.018299      0.001459      0.006146
      6.94891      6.50931      2.80846         0.006450      0.000384      0.009797
     11.37622      3.80301      2.35472        -0.002576     -0.004477      0.003788
     -2.29350     11.80388     12.04110         0.005379     -0.007149      0.003945
     -2.07471      4.18913     12.20453         0.007751      0.008624      0.001167
     11.07576      4.34910      7.54558        -0.006183     -0.004321     -0.007740
      4.38942      7.84152      7.01353         0.004719     -0.002877      0.001648
      4.81780      0.25429      7.47508         0.004784     -0.003758     -0.007562
      4.31798      8.18780     12.35003        -0.009411      0.018296     -0.005564
      4.83624      8.05957      2.61682         0.010079     -0.000135      0.000112
      4.34089      0.20578      2.48918        -0.004865     -0.015245     -0.009283
     -4.19529      7.68107      7.17045         0.008485     -0.006241      0.000303
      2.10968      3.92135     12.06382        -0.011049      0.002615      0.002326
      2.52146      3.92818      2.33065        -0.006866      0.007488      0.012237
      2.67959     11.66370     12.19873         0.011882     -0.017715      0.002009
      9.05791      7.78393      2.43463        -0.012825     -0.007598      0.004559
      2.09797     11.71937      7.16191        -0.008422      0.001112     -0.004298
      2.53475      4.18934      7.62419        -0.010442      0.003771      0.000107
     -4.40954      8.19397     12.33377         0.002011      0.006568      0.007577
      9.24603      0.13026      2.65266        -0.009705      0.011362      0.000776
     -0.07031      2.79872      2.10190        -0.009418     -0.011262     -0.007142
      0.01290     10.97229     11.75550        -0.009535     -0.005929     -0.001694
     -2.19065      6.60062     11.72632         0.004069     -0.006042     -0.007049
      0.14589      4.91034      7.67723         0.011799      0.003490      0.005893
      2.30030      9.39571      7.92883        -0.009412      0.005412      0.009423
      4.64391      2.60292      6.84135         0.012643     -0.007444      0.004480
      7.01571      9.14670     12.56524         0.010763      0.000825      0.002742
      4.50254     10.36708      1.89808         0.006574     -0.002805     -0.015256
      2.46049      1.60950     12.75908        -0.006402     -0.001267      0.005304
      9.15367      5.38597      2.96872        -0.006584     -0.002104      0.012424
      6.77846      7.09095      6.97817        -0.007911     -0.001952     -0.003493
      6.95952      1.01987      2.90508         0.017204      0.011260      0.006265
     -2.41108      9.52972      7.71907         0.008378      0.006846      0.010285
      2.47063      6.47051     11.71461        -0.008974     -0.006465     -0.003957
      4.50113      5.50924      2.91843         0.008972      0.001716     -0.002044
     11.25570      1.47401     12.61825        -0.000555     -0.006290      0.000790
     -4.33627     10.52352      2.05663        -0.010573      0.004984      0.003713
      9.33521      2.46495      6.98232        -0.011055     -0.007352     -0.010466
     -1.58626      2.96017      0.12039        -0.000633     -0.016733      0.012053
     -1.56806     11.00265      9.82815         0.004888     -0.003797      0.000524
     -1.47418      4.97188      9.92289         0.002302     -0.004290      0.015392
      3.77829      7.72598      9.79782        -0.003990     -0.007112     -0.005724
      5.25080      0.84555      5.09783         0.002146      0.020921      0.013694
      5.40092      8.67414      0.27295         0.007631      0.000052      0.010416
     -3.15203     11.67351      0.17184        -0.016324     -0.005581      0.000197
     10.45322      3.81462      5.02255        -0.013025      0.001791      0.000491
      5.39000      7.04755      4.92216         0.000119     -0.018719     -0.002387
     -3.47943      8.15788      9.66339         0.001368     -0.001997      0.003249
      1.53235      4.92301      9.74127        -0.000559      0.010632      0.001862
      3.25273      4.21592      4.85233         0.025416     -0.005213     -0.000222
     10.09569      0.31093     14.51237         0.007780      0.001767      0.000148
      8.51760      9.02105     14.55729        -0.002357      0.021329     -0.005832
      8.52820      0.97817      4.84606        -0.007682      0.016804     -0.001276
      1.68875     11.23826      9.56379        -0.009450     -0.004828     -0.017202
      1.56047      3.27921     14.40697        -0.004496     -0.007230     -0.011128
      8.44610      7.07412      4.72788        -0.005316     -0.005133     -0.021510
 -----------------------------------------------------------------------------------
    total drift:                                0.133539      0.000392     -0.238802


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.29760666 eV

  energy  without entropy=    -1009.29760666  energy(sigma->0) =    -1009.29760666
 
 d Force = 0.4872519E-03[-0.283E-03, 0.126E-02]  d Energy = 0.4899152E-02-0.441E-02
 d Force = 0.3767988E+01[ 0.376E+01, 0.378E+01]  d Ewald  = 0.4523392E+01-0.755E+00


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


    POTLOK:  cpu time      2.2552: real time      2.2614


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


 stress matrix after NEB project (eV)
     -0.69472     -0.01670      0.00552
     -0.01845     -0.82451     -0.04041
      0.00703     -0.03753     -0.91132
  FORCES: max atom, RMS     0.029588    0.012863
  FORCE total and by dimension    0.134289    0.025416
  Stress total and by dimension    1.413043    0.911318


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    237.7476: real time    238.4722
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56455. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7005. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      740.644
                            User time (sec):      727.503
                          System time (sec):       13.141
                         Elapsed time (sec):      743.758
  
                   Maximum memory used (kb):      364076.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1034332
                          Major page faults:            0
                 Voluntary context switches:        12757
