 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.30  07:33:05
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    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 Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   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                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 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                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  6       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  7       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Cu  H  C  N Cl  O                    
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Zn Cu  H  C  N Cl  O                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.183  0.183  0.186- 129 2.03 127 2.03 107 2.04 143 2.17
   2  0.818  0.816  0.814- 128 2.03 130 2.03 108 2.04 144 2.17
   3  0.183  0.450  0.184- 119 2.03 117 2.04 111 2.04 145 2.17
   4  0.818  0.551  0.815- 120 2.03 112 2.04 118 2.04 146 2.17
   5  0.183  0.184  0.448- 113 2.02 115 2.03 125 2.04 147 2.17
   6  0.817  0.816  0.553- 116 2.03 114 2.03 126 2.03 148 2.17
   7  0.251  0.249  0.250- 137 2.21 131 2.21 133 2.22 141 2.22 135 2.25 139 2.27
   8  0.751  0.750  0.750- 134 2.18 142 2.18 138 2.20 132 2.20 140 2.22 136 2.24
   9  0.429  0.190  0.191- 123 1.94 109 1.94 121 1.94
  10  0.550  0.818  0.816- 161 1.75 124 2.04 122 2.04 110 2.04
  11  0.075  0.310  0.077-  59 1.09
  12  0.925  0.690  0.924-  60 1.09
  13  0.540  0.073  0.314-  61 1.09
  14  0.460  0.925  0.690-  62 1.09
  15  0.074  0.541  0.074-  63 1.09
  16  0.926  0.459  0.926-  64 1.09
  17  0.310  0.074  0.541-  65 1.09
  18  0.690  0.924  0.463-  66 1.09
  19  0.075  0.075  0.539-  67 1.09
  20  0.926  0.925  0.461-  68 1.09
  21  0.074  0.541  0.312-  69 1.09
  22  0.927  0.459  0.688-  70 1.09
  23  0.310  0.544  0.073-  71 1.09
  24  0.690  0.460  0.925-  72 1.09
  25  0.540  0.073  0.073-  73 1.09
  26  0.460  0.925  0.925-  74 1.09
  27  0.540  0.312  0.074-  75 1.09
  28  0.460  0.692  0.924-  76 1.09
  29  0.076  0.310  0.538-  77 1.09
  30  0.925  0.690  0.462-  78 1.09
  31  0.074  0.074  0.312-  79 1.09
  32  0.926  0.926  0.688-  80 1.09
  33  0.310  0.074  0.075-  81 1.09
  34  0.690  0.924  0.923-  82 1.09
  35  0.113  0.355  0.115- 107 1.36  59 1.41  39 1.42
  36  0.887  0.645  0.885- 108 1.36  60 1.40  40 1.42
  37  0.418  0.112  0.357- 109 1.36  61 1.40  41 1.42
  38  0.582  0.886  0.647- 110 1.37  62 1.41  42 1.42
  39  0.113  0.419  0.114- 111 1.37  63 1.41  35 1.42
  40  0.888  0.581  0.886- 112 1.36  64 1.41  36 1.42
  41  0.354  0.112  0.420- 113 1.36  65 1.41  37 1.42
  42  0.646  0.886  0.583- 114 1.36  66 1.41  38 1.42
  43  0.113  0.113  0.419- 115 1.36  67 1.41  55 1.42
  44  0.887  0.887  0.581- 116 1.36  68 1.41  56 1.42
  45  0.113  0.419  0.354- 117 1.37  69 1.41  53 1.42
  46  0.887  0.581  0.646- 118 1.37  70 1.41  54 1.42
  47  0.354  0.422  0.112- 119 1.37  71 1.41  51 1.42
  48  0.646  0.582  0.886- 120 1.37  72 1.41  52 1.42
  49  0.418  0.112  0.113- 121 1.36  73 1.40  57 1.42
  50  0.582  0.886  0.885- 122 1.37  74 1.41  58 1.42
  51  0.418  0.357  0.112- 123 1.36  75 1.41  47 1.42
  52  0.582  0.647  0.886- 124 1.37  76 1.41  48 1.42
  53  0.113  0.355  0.417- 125 1.36  77 1.41  45 1.42
  54  0.887  0.645  0.582- 126 1.36  78 1.40  46 1.42
  55  0.113  0.113  0.355- 127 1.37  79 1.41  43 1.42
  56  0.888  0.887  0.645- 128 1.37  80 1.41  44 1.42
  57  0.354  0.112  0.114- 129 1.36  81 1.41  49 1.42
  58  0.646  0.886  0.885- 130 1.36  82 1.41  50 1.42
  59  0.075  0.359  0.077-  11 1.09  83 1.38  35 1.41
  60  0.925  0.641  0.924-  12 1.09  84 1.38  36 1.40
  61  0.490  0.074  0.362-  13 1.09  85 1.38  37 1.40
  62  0.510  0.924  0.642-  14 1.09  86 1.38  38 1.41
  63  0.075  0.491  0.075-  15 1.09  87 1.38  39 1.41
  64  0.926  0.509  0.925-  16 1.09  88 1.38  40 1.41
  65  0.359  0.075  0.491-  17 1.09  89 1.38  41 1.41
  66  0.641  0.924  0.512-  18 1.09  90 1.38  42 1.41
  67  0.075  0.075  0.490-  19 1.09  91 1.38  43 1.41
  68  0.925  0.925  0.510-  20 1.09  92 1.38  44 1.41
  69  0.075  0.491  0.360-  21 1.09  93 1.38  45 1.41
  70  0.926  0.509  0.640-  22 1.09  94 1.38  46 1.41
  71  0.359  0.494  0.074-  23 1.09  95 1.38  47 1.41
  72  0.641  0.510  0.924-  24 1.09  96 1.38  48 1.41
  73  0.490  0.074  0.074-  25 1.09  97 1.38  49 1.40
  74  0.510  0.924  0.924-  26 1.09  98 1.38  50 1.41
  75  0.490  0.362  0.074-  27 1.09  99 1.38  51 1.41
  76  0.510  0.643  0.924-  28 1.09 100 1.38  52 1.41
  77  0.076  0.359  0.489-  29 1.09 101 1.38  53 1.41
  78  0.925  0.641  0.511-  30 1.09 102 1.38  54 1.40
  79  0.075  0.075  0.360-  31 1.09 103 1.38  55 1.41
  80  0.925  0.925  0.640-  32 1.09 104 1.38  56 1.41
  81  0.359  0.074  0.075-  33 1.09 105 1.38  57 1.41
  82  0.641  0.924  0.923-  34 1.09 106 1.38  58 1.41
  83  0.038  0.430  0.039- 150 1.38  59 1.38  87 1.43
  84  0.962  0.570  0.962- 149 1.38  60 1.38  88 1.43
  85  0.494  0.037  0.432- 151 1.38  61 1.38  89 1.43
  86  0.506  0.961  0.572- 152 1.38  62 1.38  90 1.43
  87  0.038  0.495  0.038- 149 1.38  63 1.38  83 1.43
  88  0.963  0.505  0.962- 150 1.38  64 1.38  84 1.43
  89  0.430  0.037  0.496- 152 1.38  65 1.38  85 1.43
  90  0.571  0.961  0.508- 151 1.38  66 1.38  86 1.43
  91  0.038  0.038  0.494- 154 1.38  67 1.38 103 1.43
  92  0.962  0.962  0.506- 153 1.38  68 1.38 104 1.43
  93  0.038  0.495  0.430- 156 1.38  69 1.38 101 1.43
  94  0.963  0.505  0.570- 155 1.38  70 1.38 102 1.43
  95  0.430  0.497  0.037- 158 1.38  71 1.38  99 1.43
  96  0.571  0.507  0.961- 157 1.38  72 1.38 100 1.43
  97  0.494  0.037  0.037- 159 1.38  73 1.38 105 1.43
  98  0.506  0.961  0.961- 160 1.38  74 1.38 106 1.43
  99  0.495  0.432  0.037- 157 1.38  75 1.38  95 1.43
 100  0.506  0.572  0.961- 158 1.38  76 1.38  96 1.43
 101  0.038  0.430  0.494- 155 1.38  77 1.38  93 1.43
 102  0.962  0.570  0.506- 156 1.38  78 1.38  94 1.43
 103  0.038  0.038  0.430- 153 1.38  79 1.38  91 1.43
 104  0.962  0.963  0.570- 154 1.38  80 1.38  92 1.43
 105  0.430  0.037  0.037- 160 1.38  81 1.38  97 1.43
 106  0.571  0.961  0.961- 159 1.38  82 1.38  98 1.43
 107  0.155  0.295  0.157- 131 1.33  35 1.36   1 2.04
 108  0.846  0.705  0.843- 132 1.33  36 1.36   2 2.04
 109  0.395  0.153  0.298- 133 1.34  37 1.36   9 1.94
 110  0.607  0.844  0.706- 134 1.33  38 1.37  10 2.04
 111  0.155  0.395  0.156- 131 1.34  39 1.37   3 2.04
 112  0.846  0.605  0.844- 132 1.33  40 1.36   4 2.04
 113  0.294  0.154  0.396- 133 1.34  41 1.36   5 2.02
 114  0.706  0.844  0.607- 134 1.34  42 1.36   6 2.03
 115  0.154  0.155  0.395- 135 1.33  43 1.36   5 2.03
 116  0.846  0.845  0.605- 136 1.33  44 1.36   6 2.03
 117  0.155  0.395  0.295- 137 1.34  45 1.37   3 2.04
 118  0.846  0.605  0.705- 138 1.33  46 1.37   4 2.04
 119  0.294  0.398  0.154- 139 1.34  47 1.37   3 2.03
 120  0.706  0.605  0.844- 140 1.34  48 1.37   4 2.03
 121  0.394  0.153  0.155- 141 1.34  49 1.36   9 1.94
 122  0.607  0.844  0.843- 142 1.33  50 1.37  10 2.04
 123  0.395  0.298  0.154- 139 1.34  51 1.36   9 1.94
 124  0.606  0.706  0.844- 140 1.33  52 1.37  10 2.04
 125  0.155  0.295  0.393- 137 1.33  53 1.36   5 2.04
 126  0.846  0.704  0.607- 138 1.33  54 1.36   6 2.03
 127  0.154  0.155  0.296- 135 1.33  55 1.37   1 2.03
 128  0.846  0.845  0.704- 136 1.33  56 1.37   2 2.03
 129  0.294  0.154  0.156- 141 1.34  57 1.36   1 2.03
 130  0.706  0.845  0.843- 142 1.34  58 1.36   2 2.03
 131  0.179  0.321  0.181- 107 1.33 111 1.34   7 2.21
 132  0.822  0.679  0.819- 108 1.33 112 1.33   8 2.20
 133  0.320  0.178  0.323- 109 1.34 113 1.34   7 2.22
 134  0.681  0.820  0.680- 110 1.33 114 1.34   8 2.18
 135  0.178  0.179  0.321- 115 1.33 127 1.33   7 2.25
 136  0.822  0.821  0.679- 116 1.33 128 1.33   8 2.24
 137  0.179  0.321  0.320- 125 1.33 117 1.34   7 2.21
 138  0.822  0.679  0.680- 126 1.33 118 1.33   8 2.20
 139  0.321  0.324  0.178- 123 1.34 119 1.34   7 2.27
 140  0.680  0.679  0.820- 124 1.33 120 1.34   8 2.22
 141  0.320  0.178  0.180- 121 1.34 129 1.34   7 2.22
 142  0.681  0.820  0.819- 122 1.33 130 1.34   8 2.18
 143  0.142  0.145  0.146-   1 2.17
 144  0.857  0.856  0.855-   2 2.17
 145  0.139  0.570  0.145-   3 2.17
 146  0.860  0.430  0.855-   4 2.17
 147  0.142  0.145  0.567-   5 2.17
 148  0.857  0.855  0.433-   6 2.17
 149  1.000  0.564  1.000-  84 1.38  87 1.38
 150  0.000  0.435  0.001-  88 1.38  83 1.38
 151  0.564  0.999  0.438-  90 1.38  85 1.38
 152  0.436  0.999  0.565-  86 1.38  89 1.38
 153  1.000  0.000  0.436-  92 1.38 103 1.38
 154  0.000  0.000  0.563- 104 1.38  91 1.38
 155  0.001  0.435  0.563-  94 1.38 101 1.38
 156  0.999  0.564  0.437- 102 1.38  93 1.38
 157  0.565  0.437  0.999-  96 1.38  99 1.38
 158  0.436  0.567  0.999- 100 1.38  95 1.38
 159  0.564  0.999  0.999- 106 1.38  97 1.38
 160  0.436  0.999  0.999-  98 1.38 105 1.38
 161  0.453  0.851  0.847-  10 1.75
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    161
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18578
   dimension x,y,z NGX =   168 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   336 NGYF=  336 NGZF=  336
   support grid    NGXF=   336 NGYF=  336 NGZF=  336
   ions per type =               8   2  24  72  36   6  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.61, 12.61, 12.54 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.21, 25.21, 25.07 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  166
 SYSTEM =  unknown system                          
 POSCAR =  Zn Cu  H  C  N Cl  O                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  41.20 41.20 41.42*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    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 =****** mass=  -0.112E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00 11.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     730.0000    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
   ISMEAR =     0;   SIGMA  =   0.01  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.76       322.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.746835  1.411313  7.588810  0.557762
  Thomas-Fermi vector in A             =   1.842749
 
 Write flags
   LWAVE  =      T    write 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 =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 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           85
 reciprocal 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  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors
    22.157000000 22.157000000 22.277200000     0.055571079  0.055571079  0.054920311


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.18268348  0.18340045  0.18574598
   0.81758768  0.81622119  0.81394812
   0.18254786  0.44953204  0.18416922
   0.81780632  0.55088312  0.81545349
   0.18291824  0.18367743  0.44777628
   0.81734534  0.81594261  0.55264826
   0.25113984  0.24941389  0.24975121
   0.75096545  0.74970116  0.74964303
   0.42883653  0.18993203  0.19083270
   0.55001426  0.81753455  0.81603674
   0.07524127  0.30978194  0.07662262
   0.92496147  0.68993572  0.92375304
   0.54009941  0.07270041  0.31429027
   0.46015101  0.92506608  0.68974309
   0.07384706  0.54085049  0.07421327
   0.92637833  0.45885292  0.92613274
   0.30978990  0.07439144  0.54071024
   0.69031718  0.92382630  0.46288706
   0.07463248  0.07494294  0.53906043
   0.92553090  0.92534605  0.46070782
   0.07361822  0.54100958  0.31154425
   0.92660140  0.45869851  0.68818171
   0.30976290  0.54391314  0.07321207
   0.69042839  0.45986223  0.92479378
   0.53998617  0.07296986  0.07321811
   0.46025868  0.92483448  0.92472019
   0.54041845  0.31249772  0.07359102
   0.45986084  0.69165583  0.92418856
   0.07555473  0.30982288  0.53775442
   0.92464262  0.68989807  0.46195341
   0.07402865  0.07437107  0.31177162
   0.92613277  0.92591303  0.68800816
   0.30976254  0.07405665  0.07492394
   0.69034920  0.92416454  0.92315057
   0.11307075  0.35454819  0.11478729
   0.88733489  0.64511074  0.88549226
   0.41814776  0.11198950  0.35696280
   0.58216252  0.88572007  0.64703980
   0.11290463  0.41892224  0.11409091
   0.88752112  0.58072751  0.88617053
   0.35384194  0.11234338  0.42031393
   0.64615861  0.88579065  0.58333773
   0.11284610  0.11329237  0.41858614
   0.88748645  0.88690749  0.58114257
   0.11294140  0.41907240  0.35410255
   0.88746892  0.58058890  0.64555915
   0.35390725  0.42201221  0.11214673
   0.64616671  0.58182696  0.88589757
   0.41804012  0.11197279  0.11308312
   0.58226398  0.88573731  0.88490022
   0.41846789  0.35732221  0.11221373
   0.58191692  0.64686640  0.88551258
   0.11323425  0.35469588  0.41734439
   0.88715940  0.64496827  0.58231347
   0.11270763  0.11315986  0.35513286
   0.88762516  0.88703765  0.64460134
   0.35373007  0.11218100  0.11357136
   0.64626368  0.88595317  0.88465088
   0.07534874  0.35888064  0.07669127
   0.92486314  0.64080662  0.92374096
   0.48990572  0.07375884  0.36216540
   0.51031891  0.92406504  0.64178393
   0.07468932  0.49071114  0.07529739
   0.92554281  0.50895584  0.92511067
   0.35873347  0.07450392  0.49149614
   0.64138659  0.92364122  0.51214893
   0.07501310  0.07535810  0.48974583
   0.92514823  0.92498150  0.50999495
   0.07459649  0.49083813  0.35951879
   0.92562283  0.50883752  0.64017696
   0.35877483  0.49357725  0.07388155
   0.64142509  0.51024167  0.92410069
   0.48981630  0.07387661  0.07437638
   0.51041028  0.92396059  0.92362233
   0.49016316  0.36152462  0.07421821
   0.51013449  0.64259512  0.92357620
   0.07555207  0.35895350  0.48871059
   0.92465350  0.64073755  0.51096100
   0.07468446  0.07504180  0.36001967
   0.92547454  0.92529264  0.63973815
   0.35868468  0.07429211  0.07520293
   0.64143655  0.92386349  0.92288420
   0.03798211  0.42958563  0.03869081
   0.96217889  0.57009923  0.96179744
   0.49438507  0.03660817  0.43219264
   0.50585843  0.96135134  0.57162213
   0.03761720  0.49456291  0.03806417
   0.96254985  0.50509311  0.96242244
   0.42959173  0.03701126  0.49604464
   0.57057982  0.96108411  0.50764272
   0.03777869  0.03802910  0.49410870
   0.96233007  0.96237534  0.50562330
   0.03756914  0.49462614  0.42986347
   0.96258454  0.50503391  0.56983503
   0.42960419  0.49714486  0.03665711
   0.57065325  0.50670732  0.96128833
   0.49434314  0.03666806  0.03691359
   0.50590220  0.96130676  0.96106261
   0.49456278  0.43191728  0.03679112
   0.50576252  0.57206754  0.96105547
   0.03807581  0.42962684  0.49356170
   0.96207302  0.57005755  0.50611099
   0.03761589  0.03787837  0.43014027
   0.96249034  0.96252255  0.56961644
   0.42956413  0.03691103  0.03732275
   0.57061207  0.96119520  0.96072045
   0.15466712  0.29498383  0.15699410
   0.84610894  0.70464554  0.84294440
   0.39452138  0.15334734  0.29752694
   0.60696944  0.84387913  0.70607859
   0.15456071  0.39484118  0.15588526
   0.84625651  0.60480114  0.84401754
   0.29422700  0.15393568  0.39618799
   0.70612026  0.84427767  0.60695182
   0.15441764  0.15491121  0.39450962
   0.84625940  0.84495868  0.60522677
   0.15462850  0.39497779  0.29480948
   0.84618526  0.60467029  0.70483519
   0.29445551  0.39837892  0.15373898
   0.70596510  0.60494935  0.84437727
   0.39442228  0.15331544  0.15486814
   0.60705181  0.84389977  0.84282906
   0.39517063  0.29773470  0.15370767
   0.60640483  0.70603392  0.84363529
   0.15490605  0.29513759  0.39304874
   0.84586090  0.70449569  0.60661516
   0.15422658  0.15472124  0.29608748
   0.84644960  0.84514855  0.70363189
   0.29410632  0.15368614  0.15575510
   0.70623238  0.84452245  0.84255556
   0.17877529  0.32065644  0.18069496
   0.82228329  0.67895746  0.81900189
   0.32015835  0.17776952  0.32261015
   0.68088725  0.82007114  0.68032865
   0.17842519  0.17891120  0.32121407
   0.82248291  0.82075367  0.67850145
   0.17895449  0.32077714  0.31978340
   0.82210306  0.67883483  0.67985469
   0.32079641  0.32388450  0.17783911
   0.68033022  0.67924536  0.82003494
   0.32007317  0.17760286  0.17966301
   0.68096767  0.82022463  0.81853012
   0.14165035  0.14465671  0.14575192
   0.85724067  0.85566745  0.85457981
   0.13922354  0.57038275  0.14545590
   0.85965682  0.43007490  0.85488462
   0.14201918  0.14507113  0.56721258
   0.85688481  0.85524154  0.43324492
   0.99961427  0.56433249  0.99963150
   0.00049556  0.43536681  0.00084962
   0.56442910  0.99866430  0.43839370
   0.43587528  0.99937189  0.56531838
   0.99985915  0.00004429  0.43644183
   0.00019871  0.00035473  0.56332862
   0.00064343  0.43533508  0.56299854
   0.99945737  0.56436358  0.43671478
   0.56459741  0.43708762  0.99915589
   0.43579954  0.56678954  0.99870774
   0.56440700  0.99883529  0.99864842
   0.43590101  0.99921768  0.99929099
   0.45301527  0.85098695  0.84721390
 
 position of ions in cartesian coordinates  (Angst):
   8.19168000  4.67543000  3.38210000
  36.41617000 20.72718000 14.82053000
  11.17842000  9.73757000  3.35339000
  33.43944000 15.67971000 14.84794000
  11.12227000  6.34537000  8.15320000
  33.49354000 19.06185000 10.06273000
  11.16824000  6.34019000  4.54752000
  33.47118000 19.05086000 13.64965000
  13.77623000  4.83223000  3.47472000
  30.52568000 20.76548000 14.85856000
   6.02223000  6.39086000  1.39516000
  38.59279000 19.01791000 16.81988000
  16.29359000  3.38225000  5.72266000
  28.34123000 22.01257000 12.55898000
   8.57558000 10.77945000  1.35129000
  36.03945000 14.62886000 16.86321000
  13.73485000  4.85291000  9.84536000
  30.89703000 20.54774000  8.42834000
   8.51230000  4.85294000  9.81532000
  36.10153000 20.56286000  8.38866000
  11.21911000 12.29023000  5.67266000
  33.38893000 13.11423000 12.53055000
  13.82621000 10.83146000  1.33306000
  30.80798000 14.63959000 16.83883000
  13.60560000  1.85587000  1.33317000
  30.96155000 23.50095000 16.83749000
  16.32604000  6.42336000  1.33996000
  28.31185000 19.05346000 16.82781000
  11.17235000  9.32118000  9.79154000
  33.43514000 16.08341000  8.41134000
   5.95765000  3.39809000  5.67680000
  38.65621000 22.01769000 12.52739000
   8.53584000  1.88742000  1.36423000
  36.03459000 23.47821000 16.80891000
   7.79191000  7.48651000  2.09007000
  36.82587000 17.92053000 16.12322000
  14.51138000  4.40215000  6.49965000
  30.12378000 20.99139000 11.78143000
   8.50790000  8.70898000  2.07739000
  36.11002000 16.69777000 16.13557000
  13.79707000  4.81136000  7.65316000
  30.83211000 20.58804000 10.62153000
   8.44878000  4.81847000  7.62170000
  36.16735000 20.59538000 10.58156000
  11.18711000 10.23662000  6.44757000
  33.42391000 15.16654000 11.75447000
  13.86103000  8.75552000  2.04199000
  30.77171000 16.71699000 16.13060000
  11.78897000  2.85248000  2.05904000
  32.77893000 22.50283000 16.11244000
  14.56124000  7.52303000  2.04321000
  30.07879000 17.95412000 16.12359000
  11.17143000  9.41145000  7.59909000
  33.43921000 15.99174000 10.60288000
   7.73656000  4.41283000  6.46633000
  36.87961000 21.00101000 11.73703000
  10.37185000  2.85955000  2.06793000
  34.19663000 22.50536000 16.10790000
   6.58020000  7.32706000  1.39641000
  38.03531000 18.08149000 16.81966000
  15.72733000  3.70657000  6.59438000
  28.90663000 21.68881000 11.68573000
   8.03975000  9.83074000  1.37103000
  36.57571000 15.57727000 16.84460000
  14.27171000  4.54240000  8.94926000
  30.36017000 20.85717000  9.32531000
   7.97545000  4.54756000  8.91739000
  36.63860000 20.86903000  9.28609000
  11.20887000 11.63880000  6.54619000
  33.39846000 13.76485000 11.65647000
  14.35083000  9.87637000  1.34525000
  30.28378000 15.59536000 16.82621000
  12.51715000  1.88051000  1.35426000
  32.05064000 23.47732000 16.81750000
  15.77354000  7.36174000  1.35138000
  28.86454000 18.11453000 16.81666000
  11.18052000  9.94598000  8.89854000
  33.42641000 15.45781000  9.30368000
   6.51784000  3.71739000  6.55531000
  38.09629000 21.69921000 11.64848000
   9.62558000  1.89368000  1.36931000
  34.94446000 23.47078000 16.80406000
   6.12745000  8.43320000  0.70449000
  38.48753000 16.97566000 17.51260000
  16.18774000  3.44340000  7.86945000
  28.44667000 21.95371000 10.40821000
   6.84663000  9.66761000  0.69308000
  37.76814000 15.74069000 17.52398000
  15.46877000  3.85673000  9.03208000
  29.16416000 21.54216000  9.24326000
   6.77728000  3.86383000  8.99683000
  37.83624000 21.55394000  9.20649000
  11.21577000 12.15789000  7.82704000
  33.38996000 13.24548000 10.37567000
  15.54537000  9.70788000  0.66746000
  29.09048000 15.76425000 17.50333000
  11.77919000  0.93336000  0.67213000
  32.79032000 24.42695000 17.49922000
  16.24907000  8.46557000  0.66990000
  28.38868000 17.00846000 17.49909000
  11.20288000 11.32375000  8.98687000
  33.40273000 14.07992000  9.21537000
   6.05857000  3.45457000  7.83208000
  38.55513000 21.96329000 10.37169000
  10.35119000  0.94059000  0.67958000
  34.21902000 24.42265000 17.49299000
   8.51118000  6.61942000  2.85858000
  36.11067000 18.78489000 15.34850000
  13.79239000  4.81279000  5.41743000
  30.85904000 20.56902000 12.85642000
   9.62486000  8.51554000  2.83839000
  34.99765000 16.88879000 15.36804000
  12.67712000  5.45079000  7.21387000
  31.95493000 19.94687000 11.05150000
   9.57167000  5.45872000  7.18331000
  35.04845000 19.94889000 11.02009000
  11.17724000  9.40072000  5.36795000
  33.44238000 16.00208000 12.83378000
  12.74055000  8.56933000  2.79931000
  31.89490000 16.89390000 15.37459000
  12.19885000  3.90588000  2.81987000
  32.38619000 21.43818000 15.34640000
  13.83445000  6.65097000  2.79874000
  30.82294000 18.81574000 15.36108000
  11.15078000  8.12199000  7.15671000
  33.46785000 17.28065000 11.04537000
   8.46765000  4.82983000  5.39122000
  36.15226000 20.57767000 12.81187000
   9.99023000  3.91858000  2.83602000
  34.58772000 21.44831000 15.34142000
   9.59977000  7.25928000  3.29013000
  35.02547000 18.14320000 14.91255000
  12.70044000  5.43760000  5.87415000
  31.94063000 19.95168000 12.38756000
   9.55739000  5.45049000  5.84873000
  35.06530000 19.95308000 12.35429000
  11.15627000  8.14520000  5.82268000
  33.46827000 17.25687000 12.37893000
  12.75116000  7.30266000  3.23813000
  31.89499000 18.15525000 14.93136000
  11.10247000  4.52629000  3.27134000
  33.48542000 20.83259000 14.90396000
   6.39867000  3.68294000  2.65388000
  38.19365000 21.73711000 15.56036000
  11.15237000 11.79490000  2.64849000
  33.44132000 13.62775000 15.56591000
  11.11181000  6.36835000 10.32792000
  33.48207000 19.05228000  7.88861000
  39.67376000 17.10611000 18.20149000
   4.94017000  8.30298000  0.01547000
  28.68025000 21.81846000  7.98236000
  27.25539000 22.63829000 10.29343000
  27.02174000  2.77353000  7.94682000
   6.29086000  3.58555000 10.25720000
  11.21238000 11.87367000 10.25119000
  33.39278000 13.53053000  7.95179000
  28.59190000 14.67795000 18.19283000
  27.19878000 17.14707000 18.18467000
  34.92986000 25.38098000 18.18359000
  32.09404000 25.39235000 18.19529000
  29.10219000 21.60111000 15.42624000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  103526

 maximum and minimum number of plane-waves per node :     10356    10346

 maximum number of plane-waves:    103526
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   41   IZMAX=   41
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 154
 NGY is ok and might be reduce to 154
 NGZ is ok and might be reduce to 166

 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 on root node   229921. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37094. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45012. kBytes
 
     INWAV:  cpu time    5.7725: real time    5.7738
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 83   NGZ = 83
  (NGX  =336   NGY  =336   NGZ  =336)
  gives a total of 571787 points

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


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


 Maximum index for augmentation-charges          437 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.090
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0093: real time    0.0093


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


    POTLOK:  cpu time    1.4209: real time    1.4228
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time   11.6039: real time   11.6324
    CORREC:  cpu time    5.8322: real time    5.8387
    CHARGE:  cpu time    1.7438: real time    1.7465
    --------------------------------------------
      LOOP:  cpu time   20.6565: real time   20.6964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148333E+04  (-0.1612266E-04)
 number of electron     730.0000020 magnetization      -1.9999952
 augmentation part       96.3892714 magnetization      -0.9241725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.25155088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04813444
  PAW double counting   =     73295.79544635   -75068.34859786
  entropy T*S    EENTRO =        -0.00024282
  eigenvalues    EBANDS =     -8768.50287167
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33302765 eV

  energy without entropy =    -1148.33278483  energy(sigma->0) =    -1148.33290624


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




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


    POTLOK:  cpu time    1.4118: real time    1.4134
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time   11.6755: real time   11.6953
    CORREC:  cpu time    5.7882: real time    5.7916
    CHARGE:  cpu time    1.7201: real time    1.7216
    --------------------------------------------
      LOOP:  cpu time   20.6314: real time   20.6580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3172647E-04  (-0.1915184E-04)
 number of electron     730.0000020 magnetization      -1.9999948
 augmentation part       96.3891859 magnetization      -0.9242095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.22555351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04782447
  PAW double counting   =     73295.78236052   -75068.33252604
  entropy T*S    EENTRO =        -0.00025154
  eigenvalues    EBANDS =     -8768.53156991
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33305938 eV

  energy without entropy =    -1148.33280784  energy(sigma->0) =    -1148.33293361


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




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


    POTLOK:  cpu time    1.4132: real time    1.4136
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time   11.8278: real time   11.8396
    CORREC:  cpu time    5.7567: real time    5.7867
    CHARGE:  cpu time    1.7167: real time    1.7186
    --------------------------------------------
      LOOP:  cpu time   20.7501: real time   20.7940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3745493E-04  (-0.2249713E-04)
 number of electron     730.0000020 magnetization      -1.9999943
 augmentation part       96.3890814 magnetization      -0.9242573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.19297775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04744629
  PAW double counting   =     73295.76606057   -75068.31258521
  entropy T*S    EENTRO =        -0.00026270
  eigenvalues    EBANDS =     -8768.56743711
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33309684 eV

  energy without entropy =    -1148.33283413  energy(sigma->0) =    -1148.33296548


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




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


    POTLOK:  cpu time    1.4260: real time    1.4266
    SETDIJ:  cpu time    0.0534: real time    0.0536
    TRIAL :  cpu time   11.6656: real time   11.7056
    CORREC:  cpu time    5.8766: real time    5.8962
    CHARGE:  cpu time    1.7532: real time    1.7548
    --------------------------------------------
      LOOP:  cpu time   20.7762: real time   20.8382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4357287E-04  (-0.2579224E-04)
 number of electron     730.0000020 magnetization      -1.9999936
 augmentation part       96.3889538 magnetization      -0.9243196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.15185115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04698332
  PAW double counting   =     73295.74559968   -75068.28766601
  entropy T*S    EENTRO =        -0.00027705
  eigenvalues    EBANDS =     -8768.61259146
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33314041 eV

  energy without entropy =    -1148.33286336  energy(sigma->0) =    -1148.33300188


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




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


    POTLOK:  cpu time    1.4839: real time    1.4850
    SETDIJ:  cpu time    0.0343: real time    0.0344
    TRIAL :  cpu time   11.6953: real time   11.7372
    CORREC:  cpu time    5.8470: real time    5.8517
    CHARGE:  cpu time    1.7208: real time    1.7229
    --------------------------------------------
      LOOP:  cpu time   20.7827: real time   20.8326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4916787E-04  (-0.2811798E-04)
 number of electron     730.0000020 magnetization      -1.9999927
 augmentation part       96.3888005 magnetization      -0.9244002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.09976139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04641829
  PAW double counting   =     73295.71982654   -75068.25644360
  entropy T*S    EENTRO =        -0.00029538
  eigenvalues    EBANDS =     -8768.66960029
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33318958 eV

  energy without entropy =    -1148.33289420  energy(sigma->0) =    -1148.33304189


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




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


    POTLOK:  cpu time    1.4361: real time    1.4596
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   11.8520: real time   11.8761
    CORREC:  cpu time    5.8081: real time    5.8330
    CHARGE:  cpu time    1.7206: real time    1.7222
    --------------------------------------------
      LOOP:  cpu time   20.8530: real time   20.9271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5215502E-04  (-0.2761335E-04)
 number of electron     730.0000020 magnetization      -1.9999914
 augmentation part       96.3886257 magnetization      -0.9245016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112061.03431896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04574113
  PAW double counting   =     73295.68761198   -75068.21767635
  entropy T*S    EENTRO =        -0.00031804
  eigenvalues    EBANDS =     -8768.74095207
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33324173 eV

  energy without entropy =    -1148.33292369  energy(sigma->0) =    -1148.33308271


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




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


    POTLOK:  cpu time    1.4113: real time    1.4137
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.6754: real time   11.7094
    CORREC:  cpu time    5.8952: real time    5.9035
    CHARGE:  cpu time    1.7243: real time    1.7257
    --------------------------------------------
      LOOP:  cpu time   20.7427: real time   20.7889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4877119E-04  (-0.2181715E-04)
 number of electron     730.0000020 magnetization      -1.9999898
 augmentation part       96.3884524 magnetization      -0.9246179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.95505691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04497318
  PAW double counting   =     73295.64876071   -75068.17134200
  entropy T*S    EENTRO =        -0.00034356
  eigenvalues    EBANDS =     -8768.82695535
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33329050 eV

  energy without entropy =    -1148.33294694  energy(sigma->0) =    -1148.33311872


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




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


    POTLOK:  cpu time    1.4032: real time    1.4138
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   11.6774: real time   11.7121
    CORREC:  cpu time    5.7691: real time    5.7998
    CHARGE:  cpu time    1.6746: real time    1.7273
    --------------------------------------------
      LOOP:  cpu time   20.5608: real time   20.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3528755E-04  (-0.1131097E-04)
 number of electron     730.0000020 magnetization      -1.9999882
 augmentation part       96.3883354 magnetization      -0.9247269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.86854089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04422184
  PAW double counting   =     73295.60642788   -75068.12157299
  entropy T*S    EENTRO =        -0.00036707
  eigenvalues    EBANDS =     -8768.92016599
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33332579 eV

  energy without entropy =    -1148.33295872  energy(sigma->0) =    -1148.33314226


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




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


    POTLOK:  cpu time    1.4026: real time    1.4142
    SETDIJ:  cpu time    0.0343: real time    0.0344
    TRIAL :  cpu time   11.6758: real time   11.8084
    CORREC:  cpu time    5.7660: real time    5.8088
    CHARGE:  cpu time    1.7219: real time    1.7227
    --------------------------------------------
      LOOP:  cpu time   20.6017: real time   20.7897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584426E-04  (-0.2962821E-05)
 number of electron     730.0000020 magnetization      -1.9999870
 augmentation part       96.3883205 magnetization      -0.9247973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.79426375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04373765
  PAW double counting   =     73295.56990264   -75068.07999966
  entropy T*S    EENTRO =        -0.00038166
  eigenvalues    EBANDS =     -8768.99899936
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33334163 eV

  energy without entropy =    -1148.33295997  energy(sigma->0) =    -1148.33315080


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




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


    POTLOK:  cpu time    1.4133: real time    1.4140
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time   11.7563: real time   11.7760
    CORREC:  cpu time    5.8544: real time    5.8576
    CHARGE:  cpu time    1.7168: real time    1.7175
    --------------------------------------------
      LOOP:  cpu time   20.7761: real time   20.8002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3668734E-05  (-0.2575340E-05)
 number of electron     730.0000020 magnetization      -1.9999855
 augmentation part       96.3884817 magnetization      -0.9248763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.75615028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04372511
  PAW double counting   =     73295.55076794   -75068.06017403
  entropy T*S    EENTRO =        -0.00039688
  eigenvalues    EBANDS =     -8769.03778029
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33334530 eV

  energy without entropy =    -1148.33294843  energy(sigma->0) =    -1148.33314686


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




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


    POTLOK:  cpu time    1.4140: real time    1.4148
    SETDIJ:  cpu time    0.0338: real time    0.0339
    TRIAL :  cpu time   11.7597: real time   11.7681
    CORREC:  cpu time    5.8213: real time    5.8267
    CHARGE:  cpu time    1.7068: real time    1.7203
    --------------------------------------------
      LOOP:  cpu time   20.7372: real time   20.7652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2714718E-05  (-0.1386902E-05)
 number of electron     730.0000020 magnetization      -1.9999848
 augmentation part       96.3886730 magnetization      -0.9248937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.74220805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04459206
  PAW double counting   =     73295.54102320   -75068.05720792
  entropy T*S    EENTRO =        -0.00039985
  eigenvalues    EBANDS =     -8769.04579836
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33334802 eV

  energy without entropy =    -1148.33294817  energy(sigma->0) =    -1148.33314809


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




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


    POTLOK:  cpu time    1.4114: real time    1.4125
    SETDIJ:  cpu time    0.0336: real time    0.0337
    TRIAL :  cpu time   11.7347: real time   11.7506
    CORREC:  cpu time    5.8425: real time    5.8579
    CHARGE:  cpu time    1.7182: real time    1.7191
    --------------------------------------------
      LOOP:  cpu time   20.7425: real time   20.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392953E-05  (-0.3592757E-06)
 number of electron     730.0000020 magnetization      -1.9999848
 augmentation part       96.3887242 magnetization      -0.9248770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.76533147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04554119
  PAW double counting   =     73295.54758852   -75068.07199033
  entropy T*S    EENTRO =        -0.00039723
  eigenvalues    EBANDS =     -8769.01540539
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33334941 eV

  energy without entropy =    -1148.33295218  energy(sigma->0) =    -1148.33315080


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




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


    POTLOK:  cpu time    1.4194: real time    1.4209
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time   11.8413: real time   11.8793
    CORREC:  cpu time    5.8043: real time    5.8084
    CHARGE:  cpu time    1.7337: real time    1.7350
    --------------------------------------------
      LOOP:  cpu time   20.8352: real time   20.8831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3546011E-06  (-0.5006816E-06)
 number of electron     730.0000020 magnetization      -1.9999847
 augmentation part       96.3886961 magnetization      -0.9248417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.15760418
  Ewald energy   TEWEN  =     72980.46088396
  -Hartree energ DENC   =   -112060.78388400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2826.04575179
  PAW double counting   =     73295.55245119   -75068.07922573
  entropy T*S    EENTRO =        -0.00039443
  eigenvalues    EBANDS =     -8768.99469370
  atomic energy  EATOM  =     45269.30815978
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.33334976 eV

  energy without entropy =    -1148.33295533  energy(sigma->0) =    -1148.33315255


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


  average scaling for gradient   0.8337


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.9132       2 -41.9821       3 -41.9058       4 -41.9746       5 -41.9157
       6 -41.9837       7 -42.0529       8 -42.0089       9 -73.2543      10 -75.4429
      11 -41.3351      12 -41.3635      13 -41.6682      14 -41.4837      15 -41.3406
      16 -41.3682      17 -41.3532      18 -41.4050      19 -41.3410      20 -41.3683
      21 -41.3435      22 -41.3709      23 -41.3443      24 -41.3970      25 -41.6686
      26 -41.4887      27 -41.6507      28 -41.4729      29 -41.3362      30 -41.3647
      31 -41.3432      32 -41.3703      33 -41.3534      34 -41.4061      35 -58.9359
      36 -58.9677      37 -58.8849      38 -58.9770      39 -58.9406      40 -58.9721
      41 -58.9124      42 -58.9796      43 -58.9311      44 -58.9623      45 -58.9427
      46 -58.9740      47 -58.8992      48 -58.9708      49 -58.8848      50 -58.9794
      51 -58.8678      52 -58.9651      53 -58.9366      54 -58.9682      55 -58.9326
      56 -58.9637      57 -58.9131      58 -58.9821      59 -58.1428      60 -58.1637
      61 -58.2635      62 -58.2327      63 -58.1492      64 -58.1697      65 -58.1627
      66 -58.1941      67 -58.1462      68 -58.1667      69 -58.1514      70 -58.1720
      71 -58.1581      72 -58.1915      73 -58.2641      74 -58.2356      75 -58.2515
      76 -58.2246      77 -58.1432      78 -58.1641      79 -58.1481      80 -58.1685
      81 -58.1639      82 -58.1966      83 -59.7899      84 -59.8088      85 -59.8280
      86 -59.8420      87 -59.7928      88 -59.8117      89 -59.8086      90 -59.8385
      91 -59.7872      92 -59.8056      93 -59.7949      94 -59.8135      95 -59.7960
      96 -59.8281      97 -59.8284      98 -59.8440      99 -59.8130     100 -59.8292
     101 -59.7909     102 -59.8098     103 -59.7882     104 -59.8065     105 -59.8095
     106 -59.8403     107 -73.8049     108 -73.8492     109 -73.7766     110 -73.8664
     111 -73.8048     112 -73.8488     113 -73.6952     114 -73.8205     115 -73.7955
     116 -73.8382     117 -73.8066     118 -73.8506     119 -73.6718     120 -73.8007
     121 -73.7760     122 -73.8695     123 -73.7525     124 -73.8512     125 -73.8072
     126 -73.8511     127 -73.7955     128 -73.8385     129 -73.6942     130 -73.8217
     131 -74.4177     132 -74.4558     133 -74.2882     134 -74.4441     135 -74.3717
     136 -74.4094     137 -74.4190     138 -74.4574     139 -74.2312     140 -74.3975
     141 -74.2884     142 -74.4457     143 -97.8744     144 -97.9395     145 -97.8500
     146 -97.9152     147 -97.8820     148 -97.9465     149 -81.2370     150 -81.2373
     151 -81.2879     152 -81.2550     153 -81.2304     154 -81.2299     155 -81.2394
     156 -81.2396     157 -81.2662     158 -81.2334     159 -81.2881     160 -81.2559
     161 -79.0442
 
 
 
 E-fermi :  -3.6142     XC(G=0):  -2.7237     alpha+bet : -1.8640


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2179      1.00000
      2     -27.2170      1.00000
      3     -27.1967      1.00000
      4     -27.1928      1.00000
      5     -27.1795      1.00000
      6     -27.1783      1.00000
      7     -26.7250      1.00000
      8     -26.6633      1.00000
      9     -26.6575      1.00000
     10     -26.6565      1.00000
     11     -26.6339      1.00000
     12     -26.6182      1.00000
     13     -26.6055      1.00000
     14     -26.5895      1.00000
     15     -26.5893      1.00000
     16     -26.4978      1.00000
     17     -26.4687      1.00000
     18     -26.4307      1.00000
     19     -26.3404      1.00000
     20     -26.3393      1.00000
     21     -26.3172      1.00000
     22     -26.3133      1.00000
     23     -26.2999      1.00000
     24     -26.2997      1.00000
     25     -21.5338      1.00000
     26     -21.5222      1.00000
     27     -21.4951      1.00000
     28     -21.4798      1.00000
     29     -21.4693      1.00000
     30     -21.4098      1.00000
     31     -21.4012      1.00000
     32     -21.3822      1.00000
     33     -21.3604      1.00000
     34     -21.3604      1.00000
     35     -21.3176      1.00000
     36     -21.2911      1.00000
     37     -21.1641      1.00000
     38     -21.1521      1.00000
     39     -21.1449      1.00000
     40     -21.1371      1.00000
     41     -21.1292      1.00000
     42     -21.1241      1.00000
     43     -20.5859      1.00000
     44     -20.5487      1.00000
     45     -20.5464      1.00000
     46     -20.5332      1.00000
     47     -20.5329      1.00000
     48     -20.5119      1.00000
     49     -19.9555      1.00000
     50     -19.0683      1.00000
     51     -18.9774      1.00000
     52     -18.9729      1.00000
     53     -18.9577      1.00000
     54     -18.9387      1.00000
     55     -18.9207      1.00000
     56     -18.6230      1.00000
     57     -18.6180      1.00000
     58     -18.5968      1.00000
     59     -18.5893      1.00000
     60     -18.5845      1.00000
     61     -18.5779      1.00000
     62     -18.0867      1.00000
     63     -17.9753      1.00000
     64     -17.9723      1.00000
     65     -17.9553      1.00000
     66     -17.9365      1.00000
     67     -17.9205      1.00000
     68     -17.6539      1.00000
     69     -17.6466      1.00000
     70     -17.6351      1.00000
     71     -17.6153      1.00000
     72     -17.6069      1.00000
     73     -17.6002      1.00000
     74     -17.5484      1.00000
     75     -17.5402      1.00000
     76     -17.5161      1.00000
     77     -17.4852      1.00000
     78     -17.4765      1.00000
     79     -17.4518      1.00000
     80     -15.8492      1.00000
     81     -15.8147      1.00000
     82     -15.8088      1.00000
     83     -15.7982      1.00000
     84     -15.7427      1.00000
     85     -15.7365      1.00000
     86     -15.7262      1.00000
     87     -15.7226      1.00000
     88     -15.7206      1.00000
     89     -15.7016      1.00000
     90     -15.6905      1.00000
     91     -15.6733      1.00000
     92     -15.4959      1.00000
     93     -15.4592      1.00000
     94     -15.4459      1.00000
     95     -15.4319      1.00000
     96     -15.4255      1.00000
     97     -15.4183      1.00000
     98     -14.3696      1.00000
     99     -14.3623      1.00000
    100     -14.3384      1.00000
    101     -14.2064      1.00000
    102     -14.1977      1.00000
    103     -14.1927      1.00000
    104     -14.1794      1.00000
    105     -14.1316      1.00000
    106     -14.1232      1.00000
    107     -14.1095      1.00000
    108     -14.1029      1.00000
    109     -14.0935      1.00000
    110     -14.0543      1.00000
    111     -13.9305      1.00000
    112     -13.9221      1.00000
    113     -13.9035      1.00000
    114     -13.8586      1.00000
    115     -13.8401      1.00000
    116     -13.3657      1.00000
    117     -13.3605      1.00000
    118     -13.3356      1.00000
    119     -13.2750      1.00000
    120     -13.2167      1.00000
    121     -13.2055      1.00000
    122     -13.1949      1.00000
    123     -13.1537      1.00000
    124     -13.1459      1.00000
    125     -13.1280      1.00000
    126     -13.0748      1.00000
    127     -13.0594      1.00000
    128     -12.7959      1.00000
    129     -12.3972      1.00000
    130     -12.3917      1.00000
    131     -12.3729      1.00000
    132     -12.3369      1.00000
    133     -12.3191      1.00000
    134     -11.9227      1.00000
    135     -11.4313      1.00000
    136     -11.4294      1.00000
    137     -11.4172      1.00000
    138     -11.3465      1.00000
    139     -11.3243      1.00000
    140     -11.2585      1.00000
    141     -11.1736      1.00000
    142     -11.1630      1.00000
    143     -11.1615      1.00000
    144     -11.1312      1.00000
    145     -11.1105      1.00000
    146     -11.1020      1.00000
    147     -11.0393      1.00000
    148     -11.0325      1.00000
    149     -11.0128      1.00000
    150     -11.0059      1.00000
    151     -10.9965      1.00000
    152     -10.9915      1.00000
    153     -10.9544      1.00000
    154     -10.9461      1.00000
    155     -10.8307      1.00000
    156     -10.8295      1.00000
    157     -10.8216      1.00000
    158     -10.7600      1.00000
    159     -10.7562      1.00000
    160     -10.7503      1.00000
    161     -10.7219      1.00000
    162     -10.7189      1.00000
    163     -10.6949      1.00000
    164     -10.6753      1.00000
    165     -10.6597      1.00000
    166     -10.6519      1.00000
    167     -10.4832      1.00000
    168     -10.4820      1.00000
    169     -10.4641      1.00000
    170     -10.2493      1.00000
    171     -10.2459      1.00000
    172     -10.2305      1.00000
    173     -10.2155      1.00000
    174     -10.2044      1.00000
    175     -10.1874      1.00000
    176     -10.1600      1.00000
    177     -10.1536      1.00000
    178     -10.1489      1.00000
    179     -10.1414      1.00000
    180     -10.1388      1.00000
    181     -10.1196      1.00000
    182     -10.0929      1.00000
    183     -10.0888      1.00000
    184     -10.0796      1.00000
    185     -10.0655      1.00000
    186     -10.0578      1.00000
    187     -10.0565      1.00000
    188     -10.0260      1.00000
    189      -9.9963      1.00000
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    367      -1.5871      0.00000
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    385      -0.0300      0.00000
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    388       0.0120      0.00000
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    400       0.7798      0.00000
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    403       0.8934      0.00000
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    405       0.9946      0.00000
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    407       1.0596      0.00000
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    409       1.0766      0.00000
    410       1.1293      0.00000
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    447       2.2346      0.00000
    448       2.3144      0.00000
    449       2.3206      0.00000
    450       2.3592      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2179      1.00000
      2     -27.2169      1.00000
      3     -27.1967      1.00000
      4     -27.1928      1.00000
      5     -27.1795      1.00000
      6     -27.1783      1.00000
      7     -26.7312      1.00000
      8     -26.6679      1.00000
      9     -26.6655      1.00000
     10     -26.6574      1.00000
     11     -26.6376      1.00000
     12     -26.6307      1.00000
     13     -26.6055      1.00000
     14     -26.6048      1.00000
     15     -26.5893      1.00000
     16     -26.4980      1.00000
     17     -26.4688      1.00000
     18     -26.4308      1.00000
     19     -26.3404      1.00000
     20     -26.3392      1.00000
     21     -26.3172      1.00000
     22     -26.3133      1.00000
     23     -26.2999      1.00000
     24     -26.2997      1.00000
     25     -21.8021      1.00000
     26     -21.5388      1.00000
     27     -21.5287      1.00000
     28     -21.5066      1.00000
     29     -21.4798      1.00000
     30     -21.4693      1.00000
     31     -21.4126      1.00000
     32     -21.4015      1.00000
     33     -21.4017      1.00000
     34     -21.3857      1.00000
     35     -21.3605      1.00000
     36     -21.3179      1.00000
     37     -21.2913      1.00000
     38     -21.1648      1.00000
     39     -21.1531      1.00000
     40     -21.1451      1.00000
     41     -21.1372      1.00000
     42     -21.1292      1.00000
     43     -21.1251      1.00000
     44     -20.5866      1.00000
     45     -20.5494      1.00000
     46     -20.5474      1.00000
     47     -20.5343      1.00000
     48     -20.5332      1.00000
     49     -20.5137      1.00000
     50     -19.0695      1.00000
     51     -18.9782      1.00000
     52     -18.9744      1.00000
     53     -18.9588      1.00000
     54     -18.9410      1.00000
     55     -18.9234      1.00000
     56     -18.6239      1.00000
     57     -18.6189      1.00000
     58     -18.5970      1.00000
     59     -18.5894      1.00000
     60     -18.5852      1.00000
     61     -18.5779      1.00000
     62     -18.0880      1.00000
     63     -17.9764      1.00000
     64     -17.9739      1.00000
     65     -17.9563      1.00000
     66     -17.9385      1.00000
     67     -17.9230      1.00000
     68     -17.6556      1.00000
     69     -17.6478      1.00000
     70     -17.6357      1.00000
     71     -17.6159      1.00000
     72     -17.6082      1.00000
     73     -17.6003      1.00000
     74     -17.5487      1.00000
     75     -17.5406      1.00000
     76     -17.5165      1.00000
     77     -17.4852      1.00000
     78     -17.4765      1.00000
     79     -17.4518      1.00000
     80     -15.8509      1.00000
     81     -15.8160      1.00000
     82     -15.8097      1.00000
     83     -15.8006      1.00000
     84     -15.7444      1.00000
     85     -15.7369      1.00000
     86     -15.7287      1.00000
     87     -15.7242      1.00000
     88     -15.7225      1.00000
     89     -15.7027      1.00000
     90     -15.6925      1.00000
     91     -15.6761      1.00000
     92     -15.4966      1.00000
     93     -15.4601      1.00000
     94     -15.4464      1.00000
     95     -15.4325      1.00000
     96     -15.4255      1.00000
     97     -15.4183      1.00000
     98     -14.3712      1.00000
     99     -14.3639      1.00000
    100     -14.3448      1.00000
    101     -14.2066      1.00000
    102     -14.2026      1.00000
    103     -14.1980      1.00000
    104     -14.1851      1.00000
    105     -14.1361      1.00000
    106     -14.1264      1.00000
    107     -14.1128      1.00000
    108     -14.1038      1.00000
    109     -14.0958      1.00000
    110     -14.0581      1.00000
    111     -13.9337      1.00000
    112     -13.9258      1.00000
    113     -13.9108      1.00000
    114     -13.8683      1.00000
    115     -13.8511      1.00000
    116     -13.3670      1.00000
    117     -13.3617      1.00000
    118     -13.3408      1.00000
    119     -13.2784      1.00000
    120     -13.2168      1.00000
    121     -13.2097      1.00000
    122     -13.1996      1.00000
    123     -13.1567      1.00000
    124     -13.1489      1.00000
    125     -13.1345      1.00000
    126     -13.0828      1.00000
    127     -13.0685      1.00000
    128     -12.7991      1.00000
    129     -12.4004      1.00000
    130     -12.3948      1.00000
    131     -12.3756      1.00000
    132     -12.3397      1.00000
    133     -12.3227      1.00000
    134     -11.9251      1.00000
    135     -11.4353      1.00000
    136     -11.4332      1.00000
    137     -11.4208      1.00000
    138     -11.3517      1.00000
    139     -11.3302      1.00000
    140     -11.2612      1.00000
    141     -11.1763      1.00000
    142     -11.1662      1.00000
    143     -11.1650      1.00000
    144     -11.1330      1.00000
    145     -11.1125      1.00000
    146     -11.1041      1.00000
    147     -11.0474      1.00000
    148     -11.0404      1.00000
    149     -11.0139      1.00000
    150     -11.0068      1.00000
    151     -10.9983      1.00000
    152     -10.9942      1.00000
    153     -10.9585      1.00000
    154     -10.9494      1.00000
    155     -10.8322      1.00000
    156     -10.8307      1.00000
    157     -10.8238      1.00000
    158     -10.7621      1.00000
    159     -10.7585      1.00000
    160     -10.7504      1.00000
    161     -10.7249      1.00000
    162     -10.7222      1.00000
    163     -10.6995      1.00000
    164     -10.6757      1.00000
    165     -10.6602      1.00000
    166     -10.6523      1.00000
    167     -10.4844      1.00000
    168     -10.4833      1.00000
    169     -10.4659      1.00000
    170     -10.2508      1.00000
    171     -10.2470      1.00000
    172     -10.2314      1.00000
    173     -10.2169      1.00000
    174     -10.2062      1.00000
    175     -10.1885      1.00000
    176     -10.1615      1.00000
    177     -10.1540      1.00000
    178     -10.1491      1.00000
    179     -10.1419      1.00000
    180     -10.1405      1.00000
    181     -10.1227      1.00000
    182     -10.0951      1.00000
    183     -10.0916      1.00000
    184     -10.0796      1.00000
    185     -10.0677      1.00000
    186     -10.0584      1.00000
    187     -10.0569      1.00000
    188     -10.0261      1.00000
    189      -9.9974      1.00000
    190      -9.9764      1.00000
    191      -9.9669      1.00000
    192      -9.9149      1.00000
    193      -9.9129      1.00000
    194      -9.8605      1.00000
    195      -9.8446      1.00000
    196      -9.8396      1.00000
    197      -9.8309      1.00000
    198      -9.7576      1.00000
    199      -9.7258      1.00000
    200      -9.7204      1.00000
    201      -9.6699      1.00000
    202      -9.6399      1.00000
    203      -9.6233      1.00000
    204      -9.5773      1.00000
    205      -9.5717      1.00000
    206      -9.5589      1.00000
    207      -9.5564      1.00000
    208      -9.5518      1.00000
    209      -9.5363      1.00000
    210      -9.5148      1.00000
    211      -9.5130      1.00000
    212      -9.5079      1.00000
    213      -9.5040      1.00000
    214      -9.4970      1.00000
    215      -9.4718      1.00000
    216      -9.4695      1.00000
    217      -9.4565      1.00000
    218      -9.4486      1.00000
    219      -9.4442      1.00000
    220      -9.4399      1.00000
    221      -9.4306      1.00000
    222      -9.4233      1.00000
    223      -9.4205      1.00000
    224      -9.4113      1.00000
    225      -9.4032      1.00000
    226      -9.3695      1.00000
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    228      -9.3391      1.00000
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    230      -9.3163      1.00000
    231      -9.3148      1.00000
    232      -9.3127      1.00000
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    238      -9.2350      1.00000
    239      -9.2255      1.00000
    240      -9.2192      1.00000
    241      -9.2101      1.00000
    242      -9.0967      1.00000
    243      -9.0953      1.00000
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    250      -8.7360      1.00000
    251      -8.6590      1.00000
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    253      -8.4938      1.00000
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    255      -8.4552      1.00000
    256      -8.4075      1.00000
    257      -8.3685      1.00000
    258      -8.3560      1.00000
    259      -8.3541      1.00000
    260      -8.2734      1.00000
    261      -8.2682      1.00000
    262      -8.2646      1.00000
    263      -8.2107      1.00000
    264      -8.1231      1.00000
    265      -8.1029      1.00000
    266      -8.0716      1.00000
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    268      -8.0438      1.00000
    269      -7.9683      1.00000
    270      -7.9113      1.00000
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    275      -7.5319      1.00000
    276      -7.5228      1.00000
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    278      -7.4316      1.00000
    279      -7.3336      1.00000
    280      -7.3287      1.00000
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    282      -7.2451      1.00000
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    286      -7.1640      1.00000
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    289      -7.1275      1.00000
    290      -7.1142      1.00000
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    294      -6.9901      1.00000
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    300      -6.8170      1.00000
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    315      -6.1048      1.00000
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    317      -6.0402      1.00000
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    321      -5.9510      1.00000
    322      -5.9322      1.00000
    323      -5.7601      1.00000
    324      -5.7530      1.00000
    325      -5.7474      1.00000
    326      -5.6343      1.00000
    327      -5.6338      1.00000
    328      -5.6245      1.00000
    329      -5.3490      1.00000
    330      -5.3366      1.00000
    331      -5.2509      1.00000
    332      -5.2465      1.00000
    333      -5.2303      1.00000
    334      -5.1906      1.00000
    335      -5.1683      1.00000
    336      -5.1615      1.00000
    337      -5.1559      1.00000
    338      -5.1480      1.00000
    339      -5.1475      1.00000
    340      -5.1336      1.00000
    341      -5.1097      1.00000
    342      -5.1067      1.00000
    343      -5.0998      1.00000
    344      -5.0915      1.00000
    345      -5.0850      1.00000
    346      -5.0836      1.00000
    347      -5.0766      1.00000
    348      -5.0734      1.00000
    349      -5.0206      1.00000
    350      -4.7212      1.00000
    351      -4.7146      1.00000
    352      -4.5918      1.00000
    353      -4.5610      1.00000
    354      -4.5568      1.00000
    355      -4.5447      1.00000
    356      -4.4665      1.00000
    357      -4.4557      1.00000
    358      -4.4447      1.00000
    359      -4.2149      1.00000
    360      -4.2064      1.00000
    361      -4.2001      1.00000
    362      -4.1315      1.00000
    363      -4.1176      1.00000
    364      -4.1171      1.00000
    365      -3.6490      1.00000
    366      -3.6391      0.99999
    367      -1.5879      0.00000
    368      -1.5621      0.00000
    369      -1.5552      0.00000
    370      -1.4082      0.00000
    371      -1.3770      0.00000
    372      -1.3700      0.00000
    373      -1.3039      0.00000
    374      -1.2905      0.00000
    375      -1.2884      0.00000
    376      -1.1698      0.00000
    377      -1.1500      0.00000
    378      -1.1477      0.00000
    379      -0.2987      0.00000
    380      -0.1620      0.00000
    381      -0.1569      0.00000
    382      -0.1262      0.00000
    383      -0.1180      0.00000
    384      -0.1151      0.00000
    385      -0.0310      0.00000
    386      -0.0186      0.00000
    387      -0.0064      0.00000
    388       0.0004      0.00000
    389       0.0794      0.00000
    390       0.1073      0.00000
    391       0.1125      0.00000
    392       0.2791      0.00000
    393       0.2958      0.00000
    394       0.2964      0.00000
    395       0.3636      0.00000
    396       0.3947      0.00000
    397       0.3952      0.00000
    398       0.4977      0.00000
    399       0.7723      0.00000
    400       0.7763      0.00000
    401       0.7808      0.00000
    402       0.7964      0.00000
    403       0.8933      0.00000
    404       0.8958      0.00000
    405       0.9902      0.00000
    406       1.0585      0.00000
    407       1.0591      0.00000
    408       1.0728      0.00000
    409       1.0755      0.00000
    410       1.1277      0.00000
    411       1.1303      0.00000
    412       1.1388      0.00000
    413       1.1400      0.00000
    414       1.1487      0.00000
    415       1.2403      0.00000
    416       1.2530      0.00000
    417       1.2535      0.00000
    418       1.2922      0.00000
    419       1.2950      0.00000
    420       1.3104      0.00000
    421       1.3648      0.00000
    422       1.4207      0.00000
    423       1.5446      0.00000
    424       1.6292      0.00000
    425       1.6332      0.00000
    426       1.6944      0.00000
    427       1.7207      0.00000
    428       1.7377      0.00000
    429       1.7422      0.00000
    430       1.7949      0.00000
    431       1.7968      0.00000
    432       1.8063      0.00000
    433       1.8699      0.00000
    434       1.9600      0.00000
    435       1.9628      0.00000
    436       1.9831      0.00000
    437       1.9848      0.00000
    438       1.9859      0.00000
    439       1.9988      0.00000
    440       2.0026      0.00000
    441       2.0163      0.00000
    442       2.1137      0.00000
    443       2.1386      0.00000
    444       2.1622      0.00000
    445       2.1840      0.00000
    446       2.2062      0.00000
    447       2.2143      0.00000
    448       2.2486      0.00000
    449       2.2740      0.00000
    450       2.3684      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
-14.391  -0.000  -0.005   0.002  -0.008 -14.499  -0.000  -0.005
 -0.000 -14.400   0.005   0.006  -0.002  -0.000 -14.508   0.005
 -0.005   0.005 -14.388   0.007  -0.004  -0.005   0.005 -14.496
  0.002   0.006   0.007 -14.391  -0.000   0.002   0.006   0.007
 -0.008  -0.002  -0.004  -0.000 -14.384  -0.007  -0.002  -0.003
-14.499  -0.000  -0.005   0.002  -0.007 -14.547  -0.000  -0.005
 -0.000 -14.508   0.005   0.006  -0.002  -0.000 -14.555   0.005
 -0.005   0.005 -14.496   0.007  -0.003  -0.005   0.005 -14.544
  0.002   0.006   0.007 -14.499  -0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.003  -0.000 -14.492  -0.007  -0.002  -0.003
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.002   0.002  -0.000   0.000   0.003  -0.002   0.001  -0.000
  0.000  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.003
  0.003   0.000   0.001   0.002  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000  -0.000  -0.003  -0.003   0.000   0.000  -0.000  -0.003
  0.003   0.000   0.002   0.002  -0.003   0.002   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.391  -0.000  -0.005   0.002  -0.008 -14.499  -0.000  -0.005
 -0.000 -14.400   0.005   0.006  -0.002  -0.000 -14.508   0.005
 -0.005   0.005 -14.388   0.007  -0.004  -0.005   0.005 -14.496
  0.002   0.006   0.007 -14.391  -0.000   0.002   0.006   0.007
 -0.008  -0.002  -0.004  -0.000 -14.384  -0.007  -0.002  -0.003
-14.499  -0.000  -0.005   0.002  -0.007 -14.547  -0.000  -0.005
 -0.000 -14.508   0.005   0.006  -0.002  -0.000 -14.555   0.005
 -0.005   0.005 -14.496   0.007  -0.003  -0.005   0.005 -14.544
  0.002   0.006   0.007 -14.499  -0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.003  -0.000 -14.492  -0.007  -0.002  -0.003
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.002   0.002  -0.000   0.000   0.003  -0.002   0.001  -0.000
  0.000  -0.000  -0.003  -0.002   0.000   0.000   0.000  -0.003
  0.003   0.000   0.001   0.002  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000  -0.000  -0.003  -0.003   0.000   0.000  -0.000  -0.003
  0.003   0.000   0.002   0.002  -0.003   0.002   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.986  -0.193  -0.050   0.789  -0.889  -2.021   0.162   0.081  -0.804   0.830  -0.382   0.064  -0.120   0.083   0.772   0.029
 -0.193   3.077   0.436   0.214   0.900   0.162  -1.090  -0.413  -0.229  -0.880  -0.174   0.030   0.436  -0.066   0.081  -0.078
 -0.050   0.436   5.301   0.788  -0.020   0.080  -0.413  -3.248  -0.748   0.042   0.186  -0.031  -0.001  -0.945   0.001  -0.003
  0.789   0.214   0.788   3.437  -0.119  -0.804  -0.229  -0.748  -1.465   0.088  -0.255   0.041   0.080  -0.139   0.568  -0.013
 -0.889   0.900  -0.020  -0.119   4.801   0.830  -0.880   0.042   0.089  -2.779  -0.266   0.046   0.834   0.066  -0.029  -0.157
 -2.021   0.162   0.080  -0.804   0.830   2.050  -0.131  -0.111   0.816  -0.772   0.385  -0.080   0.110  -0.082  -0.746  -0.028
  0.162  -1.090  -0.413  -0.229  -0.880  -0.131   1.098   0.390   0.243   0.859   0.176  -0.037  -0.420   0.061  -0.079   0.087
  0.081  -0.413  -3.248  -0.748   0.042  -0.111   0.390   3.190   0.710  -0.065  -0.189   0.039   0.003   0.906   0.003   0.001
 -0.804  -0.229  -0.748  -1.465   0.089   0.816   0.243   0.710   1.489  -0.059   0.259  -0.051  -0.078   0.130  -0.550   0.015
  0.830  -0.880   0.042   0.088  -2.779  -0.772   0.859  -0.065  -0.059   2.753   0.270  -0.057  -0.799  -0.065   0.023   0.170
 -0.382  -0.174   0.186  -0.255  -0.266   0.385   0.176  -0.189   0.259   0.270   2.834  -0.793   0.019   0.014   0.053  -0.011
  0.064   0.030  -0.031   0.041   0.046  -0.080  -0.037   0.039  -0.051  -0.057  -0.793   0.245  -0.020  -0.014  -0.040   0.005
 -0.120   0.436  -0.001   0.080   0.834   0.110  -0.420   0.003  -0.078  -0.799   0.019  -0.020   0.419   0.022   0.046  -0.087
  0.083  -0.066  -0.945  -0.139   0.066  -0.082   0.061   0.906   0.130  -0.065   0.014  -0.014   0.022   0.413   0.030  -0.004
  0.772   0.081   0.001   0.568  -0.029  -0.746  -0.079   0.003  -0.550   0.023   0.053  -0.040   0.046   0.030   0.485  -0.009
  0.029  -0.078  -0.003  -0.013  -0.157  -0.028   0.087   0.001   0.015   0.170  -0.011   0.005  -0.087  -0.004  -0.009   0.020
 -0.014   0.017   0.178   0.033  -0.011   0.016  -0.015  -0.193  -0.032   0.013  -0.008   0.003  -0.004  -0.086  -0.006   0.001
 -0.135  -0.014  -0.006  -0.100   0.013   0.151   0.015   0.004   0.112  -0.010  -0.026   0.010  -0.009  -0.006  -0.100   0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.480   0.524   9.854  10.859
  2        0.481   0.524   9.854  10.858
  3        0.479   0.519   9.853  10.851
  4        0.479   0.519   9.853  10.852
  5        0.481   0.526   9.854  10.861
  6        0.481   0.525   9.854  10.861
  7        0.374   0.370   9.866  10.610
  8        0.383   0.394   9.874  10.651
  9        0.368   0.372   9.297  10.037
 10        0.424   0.527   9.016   9.967
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.629   0.047   0.000   0.677
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.627   0.048   0.000   0.675
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.676
 24        0.627   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.629   0.047   0.000   0.677
 27        0.634   0.047   0.000   0.681
 28        0.630   0.047   0.000   0.677
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.627   0.048   0.000   0.675
 35        0.868   1.802   0.000   2.670
 36        0.869   1.802   0.000   2.671
 37        0.868   1.806   0.000   2.674
 38        0.866   1.797   0.000   2.663
 39        0.868   1.800   0.000   2.668
 40        0.868   1.800   0.000   2.668
 41        0.868   1.801   0.000   2.668
 42        0.868   1.801   0.000   2.669
 43        0.868   1.800   0.000   2.668
 44        0.868   1.801   0.000   2.669
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.866   1.797   0.000   2.664
 48        0.867   1.797   0.000   2.664
 49        0.868   1.806   0.000   2.674
 50        0.866   1.797   0.000   2.663
 51        0.868   1.804   0.000   2.671
 52        0.866   1.795   0.000   2.661
 53        0.869   1.802   0.000   2.671
 54        0.869   1.803   0.000   2.671
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.868   1.800   0.000   2.668
 58        0.868   1.801   0.000   2.669
 59        0.863   1.799   0.000   2.662
 60        0.863   1.799   0.000   2.662
 61        0.862   1.800   0.000   2.662
 62        0.861   1.796   0.000   2.658
 63        0.862   1.798   0.000   2.660
 64        0.862   1.798   0.000   2.661
 65        0.862   1.797   0.000   2.659
 66        0.863   1.799   0.000   2.662
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.661
 69        0.862   1.798   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.794   0.000   2.656
 72        0.862   1.797   0.000   2.658
 73        0.862   1.800   0.000   2.662
 74        0.861   1.796   0.000   2.658
 75        0.861   1.799   0.000   2.660
 76        0.861   1.795   0.000   2.656
 77        0.863   1.799   0.000   2.662
 78        0.863   1.800   0.000   2.663
 79        0.862   1.797   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.862   1.796   0.000   2.659
 82        0.863   1.799   0.000   2.661
 83        0.852   1.736   0.000   2.588
 84        0.852   1.736   0.000   2.588
 85        0.851   1.738   0.000   2.589
 86        0.851   1.735   0.000   2.585
 87        0.852   1.736   0.000   2.587
 88        0.852   1.735   0.000   2.587
 89        0.851   1.735   0.000   2.586
 90        0.852   1.737   0.000   2.588
 91        0.851   1.735   0.000   2.587
 92        0.851   1.735   0.000   2.587
 93        0.852   1.736   0.000   2.587
 94        0.852   1.735   0.000   2.587
 95        0.850   1.733   0.000   2.584
 96        0.851   1.734   0.000   2.586
 97        0.851   1.738   0.000   2.589
 98        0.851   1.735   0.000   2.585
 99        0.851   1.736   0.000   2.587
100        0.850   1.733   0.000   2.584
101        0.852   1.736   0.000   2.588
102        0.852   1.736   0.000   2.588
103        0.851   1.735   0.000   2.587
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.852   1.736   0.000   2.588
107        1.243   2.628   0.000   3.871
108        1.243   2.629   0.000   3.873
109        1.244   2.616   0.000   3.860
110        1.243   2.613   0.000   3.856
111        1.243   2.625   0.000   3.868
112        1.243   2.626   0.000   3.869
113        1.242   2.629   0.000   3.871
114        1.243   2.630   0.000   3.873
115        1.243   2.628   0.000   3.871
116        1.243   2.629   0.000   3.872
117        1.243   2.625   0.000   3.868
118        1.243   2.626   0.000   3.869
119        1.241   2.625   0.000   3.867
120        1.243   2.626   0.000   3.869
121        1.244   2.616   0.000   3.860
122        1.243   2.613   0.000   3.857
123        1.243   2.616   0.000   3.859
124        1.243   2.613   0.000   3.856
125        1.243   2.629   0.000   3.872
126        1.243   2.630   0.000   3.873
127        1.243   2.627   0.000   3.870
128        1.243   2.628   0.000   3.871
129        1.242   2.628   0.000   3.870
130        1.243   2.629   0.000   3.872
131        1.258   2.550   0.000   3.808
132        1.258   2.553   0.000   3.811
133        1.256   2.547   0.000   3.803
134        1.257   2.557   0.000   3.814
135        1.260   2.546   0.000   3.805
136        1.259   2.548   0.000   3.808
137        1.258   2.550   0.000   3.808
138        1.258   2.553   0.000   3.811
139        1.258   2.541   0.000   3.800
140        1.258   2.552   0.000   3.810
141        1.256   2.547   0.000   3.803
142        1.257   2.557   0.000   3.814
143        1.594   3.532   0.000   5.126
144        1.594   3.532   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.532   0.000   5.126
147        1.594   3.532   0.000   5.126
148        1.594   3.532   0.000   5.126
149        1.560   3.586   0.000   5.146
150        1.560   3.586   0.000   5.146
151        1.560   3.586   0.000   5.147
152        1.560   3.585   0.000   5.145
153        1.560   3.585   0.000   5.146
154        1.560   3.585   0.000   5.146
155        1.560   3.586   0.000   5.147
156        1.560   3.586   0.000   5.147
157        1.560   3.585   0.000   5.144
158        1.560   3.583   0.000   5.143
159        1.560   3.586   0.000   5.146
160        1.560   3.585   0.000   5.145
161        1.596   3.176   0.000   4.772
------------------------------------------------
tot      156.261 294.940  97.175 548.376
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8        0.000  -0.000  -0.001  -0.001
  9        0.000  -0.000  -0.008  -0.008
 10        0.011   0.018  -0.669  -0.640
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000  -0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.001  -0.002   0.000  -0.003
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.001  -0.002   0.000  -0.003
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.001  -0.002   0.000  -0.003
 49       -0.000  -0.000   0.000  -0.000
 50       -0.001  -0.002   0.000  -0.003
 51        0.000  -0.000   0.000  -0.000
 52       -0.001  -0.002   0.000  -0.003
 53        0.000  -0.000   0.000   0.000
 54       -0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.001  -0.002   0.000  -0.003
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.001   0.000  -0.001
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000  -0.001   0.000  -0.001
 75       -0.000  -0.000   0.000  -0.000
 76        0.000  -0.001   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000  -0.000   0.000  -0.000
108        0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.010  -0.038   0.000  -0.048
111       -0.000  -0.000   0.000  -0.000
112        0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.001   0.000  -0.001
121       -0.000  -0.000   0.000  -0.001
122       -0.010  -0.037   0.000  -0.048
123        0.000  -0.000   0.000  -0.000
124       -0.011  -0.039   0.000  -0.049
125       -0.000  -0.000   0.000  -0.000
126        0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.001   0.000  -0.001
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000   0.000   0.000   0.000
134       -0.001   0.002   0.000   0.001
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.001   0.002   0.000   0.001
141       -0.000   0.000   0.000   0.000
142       -0.001   0.002   0.000   0.001
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158        0.000   0.000   0.000   0.000
159        0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161       -0.012  -0.927   0.000  -0.939
------------------------------------------------
tot       -0.042  -1.039  -0.678  -1.758
 
    FORLOC:  cpu time    0.3149: real time    0.3150
    FORNL :  cpu time   10.3385: real time   10.3424
    STRESS:  cpu time   13.2692: real time   13.2806
    FORCOR:  cpu time    1.5447: real time    1.5455
    OFIELD:  cpu time    0.0037: real time    0.0037

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.19970

 E6    (eV) :    -6.9499
 E8    (eV) :    -3.2498
 % E8        : 31.86
    FORVDW:  cpu time    0.8807: real time    0.8808

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   378.15760   378.15760   378.15760
  Ewald   23482.96620 23935.76766 25561.52982  1206.26608  -104.70047   981.59921
  Hartree 36595.51166 37022.95759 38442.33424  1038.03179   -72.80625   898.58966
  E(xc)   -3182.06984 -3182.06697 -3181.39355     0.55484    -0.12909     0.18978
  Local  -68300.26838-69178.69408-72208.61190 -2231.61091   174.97418 -1874.48084
  n-local  -895.44065  -895.14488  -894.45208     0.49427     0.02989     0.55005
  augment   485.51983   486.70516   486.73982     0.85455    -0.39916     0.58664
  Kinetic 11435.69884 11433.83203 11415.21759   -16.11733     3.69931    -6.05850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.64785    -4.67051    -4.70776    -0.05780     0.02428    -0.01273
  -------------------------------------------------------------------------------------
  Total      -4.57260    -3.15639    -5.18623    -1.58452     0.69269     0.96327
  in kB      -0.95279    -0.65770    -1.08066    -0.33017     0.14434     0.20072
  external pressure =       -0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors
    22.157000000 22.157000000 22.277200000     0.055571079  0.055571079  0.054920311


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.772E+03 0.449E+03 0.306E+03   -.773E+03 -.450E+03 -.307E+03   0.119E+01 0.972E+00 0.670E+00
   -.790E+03 -.458E+03 -.312E+03   0.792E+03 0.459E+03 0.313E+03   -.131E+01 -.797E+00 -.547E+00
   -.156E+02 -.890E+03 0.319E+03   0.159E+02 0.892E+03 -.320E+03   -.311E+00 -.172E+01 0.804E+00
   0.136E+02 0.912E+03 -.325E+03   -.137E+02 -.913E+03 0.326E+03   0.107E+00 0.173E+01 -.686E+00
   0.237E+01 0.106E+02 -.943E+03   -.213E+01 -.108E+02 0.944E+03   -.235E+00 0.167E+00 -.158E+01
   -.390E+01 -.991E+01 0.965E+03   0.388E+01 0.996E+01 -.966E+03   0.189E-01 -.489E-01 0.156E+01
   -.369E+02 0.193E+02 0.162E+02   0.366E+02 -.193E+02 -.160E+02   0.267E+00 -.977E-01 -.131E+00
   0.345E+01 -.662E+00 -.225E+01   -.380E+01 0.870E+00 0.239E+01   0.348E+00 -.217E+00 -.131E+00
   -.907E+03 0.528E+03 0.370E+03   0.905E+03 -.527E+03 -.369E+03   0.236E+01 -.145E+01 -.923E+00
   0.659E+03 -.387E+03 -.270E+03   -.663E+03 0.389E+03 0.272E+03   0.421E+01 -.238E+01 -.171E+01
   0.791E+02 0.690E+02 0.233E+02   -.821E+02 -.741E+02 -.232E+02   0.302E+01 0.510E+01 -.772E-02
   -.794E+02 -.695E+02 -.236E+02   0.824E+02 0.746E+02 0.236E+02   -.301E+01 -.510E+01 0.125E-01
   -.758E+02 0.437E+02 0.713E+02   0.788E+02 -.454E+02 -.759E+02   -.305E+01 0.174E+01 0.466E+01
   0.800E+02 -.459E+02 -.587E+02   -.830E+02 0.477E+02 0.635E+02   0.305E+01 -.175E+01 -.473E+01
   -.221E+02 -.103E+03 0.245E+02   0.251E+02 0.108E+03 -.246E+02   -.293E+01 -.515E+01 0.902E-01
   0.224E+02 0.103E+03 -.248E+02   -.253E+02 -.108E+03 0.249E+02   0.293E+01 0.515E+01 -.850E-01
   0.210E+02 -.117E+02 -.104E+03   -.240E+02 0.134E+02 0.108E+03   0.294E+01 -.170E+01 -.485E+01
   -.193E+02 0.107E+02 0.107E+03   0.223E+02 -.123E+02 -.111E+03   -.293E+01 0.169E+01 0.485E+01
   -.213E+02 -.118E+02 -.105E+03   0.242E+02 0.135E+02 0.110E+03   -.293E+01 -.167E+01 -.486E+01
   0.216E+02 0.117E+02 0.105E+03   -.245E+02 -.133E+02 -.110E+03   0.293E+01 0.167E+01 0.486E+01
   -.159E+01 -.912E+02 0.579E+02   0.165E+01 0.947E+02 -.627E+02   -.533E-01 -.352E+01 0.476E+01
   0.182E+01 0.916E+02 -.583E+02   -.187E+01 -.951E+02 0.630E+02   0.494E-01 0.352E+01 -.477E+01
   0.207E+02 -.102E+03 0.230E+02   -.236E+02 0.107E+03 -.230E+02   0.287E+01 -.517E+01 0.477E-01
   -.189E+02 0.105E+03 -.250E+02   0.218E+02 -.110E+03 0.250E+02   -.286E+01 0.517E+01 -.532E-01
   -.109E+03 0.249E+02 0.179E+02   0.114E+03 -.251E+02 -.180E+02   -.583E+01 0.147E+00 0.124E+00
   0.101E+03 -.338E+02 -.245E+02   -.107E+03 0.339E+02 0.246E+02   0.589E+01 -.122E+00 -.103E+00
   -.746E+02 0.824E+02 0.170E+02   0.776E+02 -.874E+02 -.171E+02   -.297E+01 0.502E+01 0.717E-01
   0.790E+02 -.716E+02 -.235E+02   -.820E+02 0.767E+02 0.236E+02   0.298E+01 -.508E+01 -.556E-01
   0.503E+00 0.241E+02 -.105E+03   -.552E+00 -.275E+02 0.110E+03   0.442E-01 0.342E+01 -.484E+01
   -.261E+00 -.243E+02 0.105E+03   0.313E+00 0.277E+02 -.110E+03   -.473E-01 -.342E+01 0.484E+01
   0.787E+02 0.452E+02 0.580E+02   -.818E+02 -.469E+02 -.628E+02   0.303E+01 0.172E+01 0.479E+01
   -.790E+02 -.456E+02 -.583E+02   0.820E+02 0.473E+02 0.631E+02   -.303E+01 -.172E+01 -.479E+01
   0.988E+02 0.325E+02 0.228E+02   -.105E+03 -.325E+02 -.228E+02   0.592E+01 0.776E-02 0.994E-02
   -.100E+03 -.353E+02 -.247E+02   0.106E+03 0.353E+02 0.247E+02   -.591E+01 -.186E-01 -.121E-01
   0.235E+03 -.158E+02 0.150E+03   -.238E+03 0.180E+02 -.152E+03   0.250E+01 -.219E+01 0.237E+01
   -.238E+03 0.161E+02 -.153E+03   0.241E+03 -.183E+02 0.155E+03   -.251E+01 0.220E+01 -.241E+01
   -.250E+03 0.145E+03 -.333E+02   0.252E+03 -.147E+03 0.361E+02   -.221E+01 0.125E+01 -.277E+01
   0.243E+03 -.141E+03 0.613E+02   -.246E+03 0.142E+03 -.640E+02   0.244E+01 -.139E+01 0.275E+01
   0.126E+03 -.200E+03 0.152E+03   -.129E+03 0.201E+03 -.154E+03   0.313E+01 -.108E+01 0.234E+01
   -.128E+03 0.202E+03 -.155E+03   0.131E+03 -.203E+03 0.157E+03   -.314E+01 0.110E+01 -.238E+01
   -.137E+03 0.813E+02 -.226E+03   0.140E+03 -.831E+02 0.227E+03   -.308E+01 0.175E+01 -.175E+01
   0.137E+03 -.815E+02 0.240E+03   -.140E+03 0.834E+02 -.241E+03   0.318E+01 -.181E+01 0.177E+01
   0.129E+03 0.758E+02 -.236E+03   -.132E+03 -.776E+02 0.238E+03   0.316E+01 0.181E+01 -.179E+01
   -.131E+03 -.774E+02 0.239E+03   0.134E+03 0.792E+02 -.241E+03   -.317E+01 -.184E+01 0.182E+01
   -.481E+01 -.274E+03 -.603E+02   0.485E+01 0.277E+03 0.632E+02   -.399E-01 -.290E+01 -.284E+01
   0.523E+01 0.278E+03 0.618E+02   -.529E+01 -.281E+03 -.646E+02   0.672E-01 0.293E+01 0.286E+01
   -.137E+03 -.187E+03 0.150E+03   0.140E+03 0.188E+03 -.152E+03   -.305E+01 -.101E+01 0.223E+01
   0.138E+03 0.201E+03 -.155E+03   -.141E+03 -.201E+03 0.157E+03   0.315E+01 0.101E+01 -.230E+01
   -.138E+03 0.209E+03 0.148E+03   0.137E+03 -.212E+03 -.150E+03   0.816E+00 0.297E+01 0.216E+01
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 -----------------------------------------------------------------------------------------------
   -.233E+02 0.134E+02 0.940E+01   -.455E-12 -.199E-11 0.102E-11   0.233E+02 -.134E+02 -.938E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.19168      4.67543      3.38210         0.009020     -0.004391     -0.004462
     36.41617     20.72718     14.82053        -0.008798     -0.006176     -0.007969
     11.17842      9.73757      3.35339         0.010840     -0.002230     -0.008316
     33.43944     15.67971     14.84794        -0.000133      0.010008     -0.003405
     11.12227      6.34537      8.15320         0.009095     -0.009888     -0.006307
     33.49354     19.06185     10.06273         0.001749      0.000266      0.014653
     11.16824      6.34019      4.54752         0.006274     -0.007863      0.000564
     33.47118     19.05086     13.64965        -0.000220     -0.006553      0.001463
     13.77623      4.83223      3.47472        -0.003850      0.018787      0.000183
     30.52568     20.76548     14.85856        -0.019119      0.004539      0.004031
      6.02223      6.39086      1.39516        -0.000800     -0.002811      0.006996
     38.59279     19.01791     16.81988         0.005176     -0.000840     -0.003215
     16.29359      3.38225      5.72266         0.010991     -0.007097      0.011387
     28.34123     22.01257     12.55898         0.001182     -0.000222      0.017974
      8.57558     10.77945      1.35129         0.004888      0.002776      0.003561
     36.03945     14.62886     16.86321         0.000281     -0.005520     -0.000109
     13.73485      4.85291      9.84536        -0.000810     -0.003177      0.007763
     30.89703     20.54774      8.42834         0.007933     -0.000727      0.015545
      8.51230      4.85294      9.81532         0.003776      0.003917     -0.001527
     36.10153     20.56286      8.38866        -0.000077     -0.002090     -0.001765
     11.21911     12.29023      5.67266        -0.000779      0.000299     -0.006308
     33.38893     13.11423     12.53055         0.000944     -0.004352      0.001734
     13.82621     10.83146      1.33306         0.001803      0.008096     -0.003831
     30.80798     14.63959     16.83883         0.005880      0.012018     -0.008952
     13.60560      1.85587      1.33317        -0.002560     -0.014428     -0.008975
     30.96155     23.50095     16.83749        -0.013281     -0.008595     -0.006892
     16.32604      6.42336      1.33996         0.011836      0.009455     -0.009999
     28.31185     19.05346     16.82781         0.003890      0.017954     -0.009352
     11.17235      9.32118      9.79154        -0.004874     -0.005482     -0.001971
     33.43514     16.08341      8.41134         0.004974     -0.000585     -0.001774
      5.95765      3.39809      5.67680        -0.000141      0.001362     -0.006103
     38.65621     22.01769     12.52739         0.003723      0.000283      0.002121
      8.53584      1.88742      1.36423        -0.006530     -0.007167     -0.000751
     36.03459     23.47821     16.80891        -0.007447     -0.009299     -0.011848
      7.79191      7.48651      2.09007         0.007240     -0.001349      0.006487
     36.82587     17.92053     16.12322         0.000405     -0.003693     -0.002229
     14.51138      4.40215      6.49965         0.001492     -0.003910      0.005416
     30.12378     20.99139     11.78143         0.006137     -0.001276      0.014349
      8.50790      8.70898      2.07739         0.006219     -0.001347      0.003717
     36.11002     16.69777     16.13557         0.004223      0.003090     -0.004688
     13.79707      4.81136      7.65316         0.002602     -0.003100      0.004746
     30.83211     20.58804     10.62153         0.001272      0.000210      0.018076
      8.44878      4.81847      7.62170         0.004388      0.002791     -0.005713
     36.16735     20.59538     10.58156         0.001705     -0.003135      0.004386
     11.18711     10.23662      6.44757         0.002127     -0.005869     -0.004457
     33.42391     15.16654     11.75447         0.003184     -0.001244      0.001410
     13.86103      8.75552      2.04199         0.004041      0.004843     -0.005766
     30.77171     16.71699     16.13060         0.004270      0.017653     -0.008725
     11.78897      2.85248      2.05904        -0.001277     -0.005644     -0.001458
     32.77893     22.50283     16.11244        -0.007425     -0.009250     -0.008851
     14.56124      7.52303      2.04321         0.002450      0.007385     -0.004219
     30.07879     17.95412     16.12359         0.000870      0.009855     -0.003305
     11.17143      9.41145      7.59909        -0.000562     -0.006184     -0.004350
     33.43921     15.99174     10.60288         0.003827      0.000949      0.001640
      7.73656      4.41283      6.46633         0.007105      0.000545      0.001493
     36.87961     21.00101     11.73703        -0.002898     -0.003396     -0.004111
     10.37185      2.85955      2.06793        -0.001111     -0.005742     -0.001066
     34.19663     22.50536     16.10790        -0.010491     -0.009425     -0.008094
      6.58020      7.32706      1.39641         0.001224      0.001190      0.003360
     38.03531     18.08149     16.81966        -0.001904     -0.003581     -0.005901
     15.72733      3.70657      6.59438         0.000832     -0.003254      0.011005
     28.90663     21.68881     11.68573         0.002443     -0.000135      0.015828
      8.03975      9.83074      1.37103         0.005385     -0.002444      0.006249
     36.57571     15.57727     16.84460         0.002161      0.001957     -0.002588
     14.27171      4.54240      8.94926        -0.002736      0.000313      0.004840
     30.36017     20.85717      9.32531         0.005045     -0.001365      0.014150
      7.97545      4.54756      8.91739         0.002110      0.001007     -0.000505
     36.63860     20.86903      9.28609         0.000847     -0.002490      0.001411
     11.20887     11.63880      6.54619        -0.000453     -0.007335     -0.002625
     33.39846     13.76485     11.65647         0.002207      0.000049      0.000727
     14.35083      9.87637      1.34525         0.000452      0.005411     -0.002332
     30.28378     15.59536     16.82621         0.004353      0.015044     -0.008057
     12.51715      1.88051      1.35426        -0.009519     -0.006660     -0.002339
     32.05064     23.47732     16.81750        -0.014488     -0.009621     -0.007003
     15.77354      7.36174      1.35138         0.000068      0.011092     -0.002782
     28.86454     18.11453     16.81666         0.007538      0.014416     -0.009304
     11.18052      9.94598      8.89854        -0.002211     -0.003242     -0.002453
     33.42641     15.45781      9.30368         0.004398      0.001201      0.002282
      6.51784      3.71739      6.55531         0.007522      0.003043     -0.004785
     38.09629     21.69921     11.64848         0.000586     -0.004177      0.000052
      9.62558      1.89368      1.36931        -0.004323     -0.005807     -0.000689
     34.94446     23.47078     16.80406        -0.012048     -0.009896     -0.010977
      6.12745      8.43320      0.70449        -0.000888     -0.002936      0.005904
     38.48753     16.97566     17.51260         0.002464      0.000879     -0.000981
     16.18774      3.44340      7.86945         0.001235     -0.002117      0.014507
     28.44667     21.95371     10.40821         0.002411     -0.001321      0.015376
      6.84663      9.66761      0.69308        -0.001772     -0.000059      0.002056
     37.76814     15.74069     17.52398         0.001144      0.001762     -0.002619
     15.46877      3.85673      9.03208         0.003549     -0.004433      0.006519
     29.16416     21.54216      9.24326         0.003737     -0.002630      0.018591
      6.77728      3.86383      8.99683        -0.001122      0.001483      0.000043
     37.83624     21.55394      9.20649         0.000284     -0.002259     -0.002955
     11.21577     12.15789      7.82704        -0.000918     -0.003975     -0.002442
     33.38996     13.24548     10.37567         0.001446     -0.001333     -0.001898
     15.54537      9.70788      0.66746         0.002852      0.009467     -0.004121
     29.09048     15.76425     17.50333         0.008616      0.012255     -0.010957
     11.77919      0.93336      0.67213        -0.008813     -0.009602     -0.005528
     32.79032     24.42695     17.49922        -0.012220     -0.007377     -0.005331
     16.24907      8.46557      0.66990         0.004037      0.011455     -0.004806
     28.38868     17.00846     17.49909         0.002020      0.012598     -0.007886
     11.20288     11.32375      8.98687        -0.001731     -0.005015     -0.002106
     33.40273     14.07992      9.21537         0.002873      0.002326     -0.003303
      6.05857      3.45457      7.83208         0.002789      0.001976     -0.000629
     38.55513     21.96329     10.37169         0.001158      0.000716     -0.001918
     10.35119      0.94059      0.67958        -0.005023     -0.006042     -0.001776
     34.21902     24.42265     17.49299        -0.011680     -0.010414     -0.009721
      8.51118      6.61942      2.85858         0.004373     -0.001777      0.004070
     36.11067     18.78489     15.34850         0.002330      0.002303     -0.003514
     13.79239      4.81279      5.41743         0.002436     -0.001101      0.000594
     30.85904     20.56902     12.85642        -0.007104     -0.000411      0.017504
      9.62486      8.51554      2.83839         0.008531      0.000847     -0.001513
     34.99765     16.88879     15.36804        -0.000235     -0.003657     -0.002610
     12.67712      5.45079      7.21387         0.000422     -0.001826      0.004840
     31.95493     19.94687     11.05150         0.003606     -0.000544      0.016406
      9.57167      5.45872      7.18331         0.004927      0.002117     -0.002637
     35.04845     19.94889     11.02009        -0.000882     -0.002456      0.002266
     11.17724      9.40072      5.36795        -0.000645     -0.005505     -0.005900
     33.44238     16.00208     12.83378        -0.000458     -0.003441      0.002589
     12.74055      8.56933      2.79931         0.004516      0.005461     -0.006372
     31.89490     16.89390     15.37459         0.006710      0.010919     -0.009354
     12.19885      3.90588      2.81987         0.005260     -0.001809     -0.002819
     32.38619     21.43818     15.34640        -0.013165     -0.002169     -0.001686
     13.83445      6.65097      2.79874         0.002454      0.006874     -0.004578
     30.82294     18.81574     15.36108         0.002972      0.018993     -0.008654
     11.15078      8.12199      7.15671         0.000508     -0.001033     -0.000401
     33.46785     17.28065     11.04537         0.000853     -0.002739      0.000836
      8.46765      4.82983      5.39122         0.008699      0.002554     -0.007286
     36.15226     20.57767     12.81187        -0.001362     -0.004628      0.001610
      9.99023      3.91858      2.83602        -0.002149     -0.004269     -0.001506
     34.58772     21.44831     15.34142        -0.015520     -0.012081     -0.005944
      9.59977      7.25928      3.29013         0.009732     -0.005690      0.003824
     35.02547     18.14320     14.91255        -0.004216      0.000989     -0.000848
     12.70044      5.43760      5.87415        -0.001698      0.001789      0.003860
     31.94063     19.95168     12.38756        -0.001456     -0.003202      0.019112
      9.55739      5.45049      5.84873         0.003979     -0.000696     -0.007767
     35.06530     19.95308     12.35429        -0.000825     -0.001842      0.002465
     11.15627      8.14520      5.82268         0.003059     -0.001839     -0.007764
     33.46827     17.25687     12.37893         0.000878      0.004220      0.007300
     12.75116      7.30266      3.23813         0.002064      0.002123     -0.001537
     31.89499     18.15525     14.93136         0.003607      0.019994     -0.007016
     11.10247      4.52629      3.27134        -0.006281      0.001392     -0.002259
     33.48542     20.83259     14.90396        -0.014990     -0.008959     -0.002344
      6.39867      3.68294      2.65388        -0.002109      0.007837      0.004339
     38.19365     21.73711     15.56036        -0.014283      0.000584     -0.000848
     11.15237     11.79490      2.64849        -0.011914      0.003936      0.007099
     33.44132     13.62775     15.56591        -0.005369      0.006686      0.000484
     11.11181      6.36835     10.32792        -0.005597      0.003765     -0.003622
     33.48207     19.05228      7.88861        -0.008237      0.001500      0.011076
     39.67376     17.10611     18.20149         0.005985     -0.001037      0.003670
      4.94017      8.30298      0.01547         0.003200     -0.000729      0.003099
     28.68025     21.81846      7.98236         0.002006      0.001112      0.015666
     27.25539     22.63829     10.29343        -0.004561     -0.001964      0.017415
     27.02174      2.77353      7.94682        -0.002765     -0.001325      0.000242
      6.29086      3.58555     10.25720         0.006074     -0.000067     -0.000760
     11.21238     11.87367     10.25119        -0.005159     -0.003661      0.000284
     33.39278     13.53053      7.95179         0.001945      0.000580     -0.003100
     28.59190     14.67795     18.19283         0.001867      0.012693     -0.004708
     27.19878     17.14707     18.18467        -0.003349      0.009414     -0.000660
     34.92986     25.38098     18.18359        -0.007561     -0.009316     -0.008039
     32.09404     25.39235     18.19529        -0.013274     -0.006975     -0.006992
     29.10219     21.60111     15.42624        -0.018392      0.014913      0.011973
 -----------------------------------------------------------------------------------
    total drift:                               -0.020759      0.009625      0.014845


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1158.53305197 eV

  energy  without entropy=    -1158.53265754  energy(sigma->0) =    -1158.53285476
 


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


    POTLOK:  cpu time    1.4347: real time    1.4464


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


 stress matrix after NEB project (eV)
     -4.57260     -1.58452      0.96327
     -1.58452     -3.15639      0.69269
      0.96327      0.69269     -5.18623
  FORCES: max atom, RMS     0.026534    0.011356
  FORCE total and by dimension    0.144088    0.019994
  Stress total and by dimension    8.099706    5.186229
 writing wavefunctions
     LOOP+:  cpu time  378.8994: real time  379.9578
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.480   0.524   9.854  10.859
  2        0.481   0.524   9.854  10.858
  3        0.479   0.519   9.853  10.851
  4        0.479   0.519   9.853  10.852
  5        0.481   0.526   9.854  10.861
  6        0.481   0.525   9.854  10.861
  7        0.374   0.370   9.866  10.610
  8        0.383   0.394   9.874  10.651
  9        0.368   0.372   9.297  10.037
 10        0.424   0.527   9.016   9.967
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.629   0.047   0.000   0.677
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.627   0.048   0.000   0.675
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.676
 24        0.627   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.629   0.047   0.000   0.677
 27        0.634   0.047   0.000   0.681
 28        0.630   0.047   0.000   0.677
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.627   0.048   0.000   0.675
 35        0.868   1.802   0.000   2.670
 36        0.869   1.802   0.000   2.671
 37        0.868   1.806   0.000   2.674
 38        0.866   1.797   0.000   2.663
 39        0.868   1.800   0.000   2.668
 40        0.868   1.800   0.000   2.668
 41        0.868   1.801   0.000   2.668
 42        0.868   1.801   0.000   2.669
 43        0.868   1.800   0.000   2.668
 44        0.868   1.801   0.000   2.669
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.866   1.797   0.000   2.664
 48        0.867   1.797   0.000   2.664
 49        0.868   1.806   0.000   2.674
 50        0.866   1.797   0.000   2.663
 51        0.868   1.804   0.000   2.671
 52        0.866   1.795   0.000   2.661
 53        0.869   1.802   0.000   2.671
 54        0.869   1.803   0.000   2.671
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.868   1.800   0.000   2.668
 58        0.868   1.801   0.000   2.669
 59        0.863   1.799   0.000   2.662
 60        0.863   1.799   0.000   2.662
 61        0.862   1.800   0.000   2.662
 62        0.861   1.796   0.000   2.658
 63        0.862   1.798   0.000   2.660
 64        0.862   1.798   0.000   2.661
 65        0.862   1.797   0.000   2.659
 66        0.863   1.799   0.000   2.662
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.661
 69        0.862   1.798   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.794   0.000   2.656
 72        0.862   1.797   0.000   2.658
 73        0.862   1.800   0.000   2.662
 74        0.861   1.796   0.000   2.658
 75        0.861   1.799   0.000   2.660
 76        0.861   1.795   0.000   2.656
 77        0.863   1.799   0.000   2.662
 78        0.863   1.800   0.000   2.663
 79        0.862   1.797   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.862   1.796   0.000   2.659
 82        0.863   1.799   0.000   2.661
 83        0.852   1.736   0.000   2.588
 84        0.852   1.736   0.000   2.588
 85        0.851   1.738   0.000   2.589
 86        0.851   1.735   0.000   2.585
 87        0.852   1.736   0.000   2.587
 88        0.852   1.735   0.000   2.587
 89        0.851   1.735   0.000   2.586
 90        0.852   1.737   0.000   2.588
 91        0.851   1.735   0.000   2.587
 92        0.851   1.735   0.000   2.587
 93        0.852   1.736   0.000   2.587
 94        0.852   1.735   0.000   2.587
 95        0.850   1.733   0.000   2.584
 96        0.851   1.734   0.000   2.586
 97        0.851   1.738   0.000   2.589
 98        0.851   1.735   0.000   2.585
 99        0.851   1.736   0.000   2.587
100        0.850   1.733   0.000   2.584
101        0.852   1.736   0.000   2.588
102        0.852   1.736   0.000   2.588
103        0.851   1.735   0.000   2.587
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.852   1.736   0.000   2.588
107        1.243   2.628   0.000   3.871
108        1.243   2.629   0.000   3.873
109        1.244   2.616   0.000   3.860
110        1.243   2.613   0.000   3.856
111        1.243   2.625   0.000   3.868
112        1.243   2.626   0.000   3.869
113        1.242   2.629   0.000   3.871
114        1.243   2.630   0.000   3.873
115        1.243   2.628   0.000   3.871
116        1.243   2.629   0.000   3.872
117        1.243   2.625   0.000   3.868
118        1.243   2.626   0.000   3.869
119        1.241   2.625   0.000   3.867
120        1.243   2.626   0.000   3.869
121        1.244   2.616   0.000   3.860
122        1.243   2.613   0.000   3.857
123        1.243   2.616   0.000   3.859
124        1.243   2.613   0.000   3.856
125        1.243   2.629   0.000   3.872
126        1.243   2.630   0.000   3.873
127        1.243   2.627   0.000   3.870
128        1.243   2.628   0.000   3.871
129        1.242   2.628   0.000   3.870
130        1.243   2.629   0.000   3.872
131        1.258   2.550   0.000   3.808
132        1.258   2.553   0.000   3.811
133        1.256   2.547   0.000   3.803
134        1.257   2.557   0.000   3.814
135        1.260   2.546   0.000   3.805
136        1.259   2.548   0.000   3.808
137        1.258   2.550   0.000   3.808
138        1.258   2.553   0.000   3.811
139        1.258   2.541   0.000   3.800
140        1.258   2.552   0.000   3.810
141        1.256   2.547   0.000   3.803
142        1.257   2.557   0.000   3.814
143        1.594   3.532   0.000   5.126
144        1.594   3.532   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.532   0.000   5.126
147        1.594   3.532   0.000   5.126
148        1.594   3.532   0.000   5.126
149        1.560   3.586   0.000   5.146
150        1.560   3.586   0.000   5.146
151        1.560   3.586   0.000   5.147
152        1.560   3.585   0.000   5.145
153        1.560   3.585   0.000   5.146
154        1.560   3.585   0.000   5.146
155        1.560   3.586   0.000   5.147
156        1.560   3.586   0.000   5.147
157        1.560   3.585   0.000   5.144
158        1.560   3.583   0.000   5.143
159        1.560   3.586   0.000   5.146
160        1.560   3.585   0.000   5.145
161        1.596   3.176   0.000   4.772
------------------------------------------------
tot      156.261 294.940  97.175 548.376
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8        0.000  -0.000  -0.001  -0.001
  9        0.000  -0.000  -0.008  -0.008
 10        0.011   0.018  -0.669  -0.640
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000  -0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.001  -0.002   0.000  -0.003
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.001  -0.002   0.000  -0.003
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.001  -0.002   0.000  -0.003
 49       -0.000  -0.000   0.000  -0.000
 50       -0.001  -0.002   0.000  -0.003
 51        0.000  -0.000   0.000  -0.000
 52       -0.001  -0.002   0.000  -0.003
 53        0.000  -0.000   0.000   0.000
 54       -0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.001  -0.002   0.000  -0.003
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.001   0.000  -0.001
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000  -0.001   0.000  -0.001
 75       -0.000  -0.000   0.000  -0.000
 76        0.000  -0.001   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000  -0.000   0.000  -0.000
108        0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.010  -0.038   0.000  -0.048
111       -0.000  -0.000   0.000  -0.000
112        0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.001   0.000  -0.001
121       -0.000  -0.000   0.000  -0.001
122       -0.010  -0.037   0.000  -0.048
123        0.000  -0.000   0.000  -0.000
124       -0.011  -0.039   0.000  -0.049
125       -0.000  -0.000   0.000  -0.000
126        0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.001   0.000  -0.001
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000   0.000   0.000   0.000
134       -0.001   0.002   0.000   0.001
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.001   0.002   0.000   0.001
141       -0.000   0.000   0.000   0.000
142       -0.001   0.002   0.000   0.001
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158        0.000   0.000   0.000   0.000
159        0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161       -0.012  -0.927   0.000  -0.939
------------------------------------------------
tot       -0.042  -1.039  -0.678  -1.758
 

 total amount of memory used by VASP on root node   229921. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37094. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45012. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      572.483
                            User time (sec):      565.980
                          System time (sec):        6.503
                         Elapsed time (sec):      576.453
  
                   Maximum memory used (kb):      436564.
                   Average memory used (kb):           0.
  
                          Minor page faults:       268858
                          Major page faults:           11
                 Voluntary context switches:         7383
