 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.13  11:00:59
 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 direct lattice
  velocities in cartesian coordinates
 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 direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.183  0.183  0.186- 134 2.03 132 2.03 112 2.04 148 2.18
   2  0.817  0.816  0.814- 133 2.03 113 2.04 135 2.04 149 2.17
   3  0.183  0.450  0.184- 124 2.03 122 2.04 116 2.04 150 2.17
   4  0.818  0.551  0.815- 125 2.03 123 2.04 117 2.04 151 2.17
   5  0.183  0.183  0.448- 118 2.02 120 2.03 130 2.04 152 2.18
   6  0.817  0.816  0.553- 121 2.03 131 2.03 119 2.03 153 2.17
   7  0.252  0.249  0.250- 136 2.21 142 2.21 146 2.22 138 2.22 140 2.25 144 2.27
   8  0.751  0.749  0.750- 147 2.17 139 2.17 137 2.20 143 2.20 145 2.21 141 2.25
   9  0.429  0.190  0.191- 128 1.95 114 1.95 126 1.95
  10  0.549  0.817  0.817- 166 1.75 129 2.02 127 2.03 115 2.03
  11  0.075  0.309  0.077-  63 1.09
  12  0.926  0.690  0.924-  64 1.09
  13  0.541  0.072  0.316-  65 1.09
  14  0.460  0.925  0.691-  66 1.09
  15  0.074  0.541  0.075-  67 1.09
  16  0.927  0.459  0.926-  68 1.09
  17  0.310  0.074  0.541-  69 1.09
  18  0.690  0.923  0.465-  70 1.09
  19  0.075  0.075  0.539-  71 1.09
  20  0.926  0.925  0.461-  72 1.09
  21  0.074  0.541  0.311-  73 1.09
  22  0.927  0.458  0.688-  74 1.09
  23  0.310  0.545  0.073-  75 1.09
  24  0.690  0.460  0.925-  76 1.09
  25  0.541  0.072  0.072-  77 1.09
  26  0.460  0.924  0.925-  78 1.09
  27  0.541  0.314  0.073-  79 1.09
  28  0.460  0.693  0.923-  80 1.09
  29  0.075  0.310  0.537-  81 1.09
  30  0.925  0.690  0.462-  82 1.09
  31  0.074  0.075  0.312-  83 1.09
  32  0.926  0.926  0.688-  84 1.09
  33  0.310  0.073  0.075-  85 1.09
  34  0.690  0.924  0.922-  86 1.09
  35  0.422  0.963  0.808- 111 1.10
  36  0.374  0.050  0.754- 111 1.10
  37  0.466  0.032  0.745- 111 1.10
  38  0.390  0.046  0.827- 111 1.10
  39  0.113  0.354  0.115- 112 1.36  63 1.41  43 1.42
  40  0.888  0.645  0.885- 113 1.36  64 1.41  44 1.42
  41  0.419  0.111  0.357- 114 1.36  65 1.40  45 1.42
  42  0.582  0.886  0.648- 115 1.37  66 1.41  46 1.42
  43  0.113  0.419  0.114- 116 1.37  67 1.41  39 1.42
  44  0.888  0.580  0.886- 117 1.37  68 1.41  40 1.42
  45  0.354  0.112  0.421- 118 1.36  69 1.41  41 1.42
  46  0.646  0.886  0.585- 119 1.36  70 1.40  42 1.42
  47  0.113  0.113  0.418- 120 1.36  71 1.41  59 1.42
  48  0.888  0.887  0.581- 121 1.37  72 1.41  60 1.42
  49  0.113  0.419  0.354- 122 1.37  73 1.41  57 1.42
  50  0.888  0.580  0.645- 123 1.37  74 1.41  58 1.42
  51  0.354  0.423  0.112- 124 1.37  75 1.41  55 1.42
  52  0.646  0.582  0.886- 125 1.36  76 1.41  56 1.42
  53  0.418  0.111  0.113- 126 1.36  77 1.40  61 1.42
  54  0.582  0.885  0.884- 127 1.37  78 1.41  62 1.42
  55  0.419  0.358  0.112- 128 1.36  79 1.40  51 1.42
  56  0.582  0.647  0.885- 129 1.37  80 1.41  52 1.42
  57  0.113  0.354  0.417- 130 1.36  81 1.41  49 1.42
  58  0.888  0.645  0.582- 131 1.36  82 1.41  50 1.42
  59  0.113  0.113  0.355- 132 1.37  83 1.41  47 1.42
  60  0.888  0.887  0.645- 133 1.37  84 1.41  48 1.42
  61  0.354  0.111  0.114- 134 1.36  85 1.41  53 1.42
  62  0.646  0.886  0.884- 135 1.36  86 1.40  54 1.42
  63  0.075  0.359  0.077-  11 1.09  87 1.38  39 1.41
  64  0.925  0.641  0.924-  12 1.09  88 1.38  40 1.41
  65  0.490  0.073  0.363-  13 1.09  89 1.38  41 1.40
  66  0.510  0.924  0.643-  14 1.09  90 1.38  42 1.41
  67  0.075  0.490  0.076-  15 1.09  91 1.38  43 1.41
  68  0.926  0.509  0.925-  16 1.09  92 1.38  44 1.41
  69  0.359  0.074  0.492-  17 1.09  93 1.38  45 1.41
  70  0.641  0.923  0.514-  18 1.09  94 1.38  46 1.40
  71  0.075  0.076  0.490-  19 1.09  95 1.38  47 1.41
  72  0.925  0.925  0.510-  20 1.09  96 1.38  48 1.41
  73  0.075  0.491  0.359-  21 1.09  97 1.38  49 1.41
  74  0.926  0.508  0.640-  22 1.09  98 1.38  50 1.41
  75  0.359  0.494  0.074-  23 1.09  99 1.38  51 1.41
  76  0.641  0.511  0.924-  24 1.09 100 1.38  52 1.41
  77  0.490  0.073  0.074-  25 1.09 101 1.38  53 1.40
  78  0.510  0.923  0.923-  26 1.09 102 1.38  54 1.41
  79  0.490  0.362  0.074-  27 1.09 103 1.38  55 1.40
  80  0.510  0.644  0.923-  28 1.09 104 1.38  56 1.41
  81  0.076  0.359  0.488-  29 1.09 105 1.38  57 1.41
  82  0.925  0.640  0.511-  30 1.09 106 1.38  58 1.41
  83  0.075  0.075  0.360-  31 1.09 107 1.38  59 1.41
  84  0.926  0.925  0.640-  32 1.09 108 1.38  60 1.41
  85  0.359  0.074  0.075-  33 1.09 109 1.38  61 1.41
  86  0.641  0.924  0.922-  34 1.09 110 1.38  62 1.40
  87  0.038  0.429  0.039- 155 1.38  63 1.38  91 1.43
  88  0.963  0.570  0.962- 154 1.38  64 1.38  92 1.43
  89  0.494  0.036  0.433- 156 1.38  65 1.38  93 1.43
  90  0.505  0.961  0.573- 157 1.38  66 1.38  94 1.43
  91  0.038  0.494  0.038- 154 1.38  67 1.38  87 1.43
  92  0.963  0.505  0.963- 155 1.38  68 1.38  88 1.43
  93  0.429  0.036  0.497- 157 1.38  69 1.38  89 1.43
  94  0.570  0.961  0.509- 156 1.38  70 1.38  90 1.43
  95  0.038  0.038  0.494- 159 1.38  71 1.38 107 1.43
  96  0.963  0.962  0.506- 158 1.38  72 1.38 108 1.43
  97  0.038  0.494  0.430- 161 1.38  73 1.38 105 1.43
  98  0.963  0.505  0.570- 160 1.38  74 1.38 106 1.43
  99  0.429  0.498  0.036- 163 1.38  75 1.38 103 1.43
 100  0.570  0.508  0.961- 162 1.38  76 1.38 104 1.43
 101  0.494  0.036  0.036- 164 1.38  77 1.38 109 1.43
 102  0.505  0.961  0.961- 165 1.38  78 1.38 110 1.43
 103  0.494  0.433  0.036- 162 1.38  79 1.38  99 1.43
 104  0.506  0.573  0.961- 163 1.38  80 1.38 100 1.43
 105  0.038  0.429  0.493- 160 1.38  81 1.38  97 1.43
 106  0.962  0.570  0.506- 161 1.38  82 1.38  98 1.43
 107  0.038  0.038  0.430- 158 1.38  83 1.38  95 1.43
 108  0.963  0.963  0.570- 159 1.38  84 1.38  96 1.43
 109  0.429  0.036  0.037- 165 1.38  85 1.38 101 1.43
 110  0.570  0.961  0.960- 164 1.38  86 1.38 102 1.43
 111  0.413  0.023  0.784-  36 1.10  38 1.10  37 1.10  35 1.10
 112  0.155  0.295  0.157- 136 1.33  39 1.36   1 2.04
 113  0.847  0.704  0.843- 137 1.33  40 1.36   2 2.04
 114  0.395  0.153  0.298- 138 1.34  41 1.36   9 1.95
 115  0.606  0.844  0.707- 139 1.33  42 1.37  10 2.03
 116  0.155  0.395  0.156- 136 1.34  43 1.37   3 2.04
 117  0.847  0.604  0.844- 137 1.33  44 1.37   4 2.04
 118  0.295  0.153  0.396- 138 1.34  45 1.36   5 2.02
 119  0.706  0.844  0.608- 139 1.34  46 1.36   6 2.03
 120  0.155  0.155  0.394- 140 1.33  47 1.36   5 2.03
 121  0.847  0.845  0.605- 141 1.33  48 1.37   6 2.03
 122  0.155  0.395  0.295- 142 1.34  49 1.37   3 2.04
 123  0.847  0.604  0.705- 143 1.33  50 1.37   4 2.04
 124  0.295  0.399  0.153- 144 1.34  51 1.37   3 2.03
 125  0.706  0.605  0.844- 145 1.34  52 1.36   4 2.03
 126  0.395  0.153  0.155- 146 1.34  53 1.36   9 1.95
 127  0.607  0.844  0.842- 147 1.33  54 1.37  10 2.03
 128  0.396  0.298  0.153- 144 1.34  55 1.36   9 1.95
 129  0.607  0.706  0.843- 145 1.33  56 1.37  10 2.02
 130  0.155  0.295  0.393- 142 1.33  57 1.36   5 2.04
 131  0.846  0.704  0.607- 143 1.33  58 1.36   6 2.03
 132  0.155  0.155  0.296- 140 1.33  59 1.37   1 2.03
 133  0.847  0.845  0.704- 141 1.33  60 1.37   2 2.03
 134  0.295  0.153  0.156- 146 1.34  61 1.36   1 2.03
 135  0.706  0.844  0.842- 147 1.34  62 1.36   2 2.04
 136  0.180  0.320  0.181- 112 1.33 116 1.34   7 2.21
 137  0.823  0.679  0.819- 113 1.33 117 1.33   8 2.20
 138  0.321  0.177  0.323- 114 1.34 118 1.34   7 2.22
 139  0.680  0.820  0.682- 115 1.33 119 1.34   8 2.17
 140  0.179  0.179  0.321- 120 1.33 132 1.33   7 2.25
 141  0.823  0.821  0.678- 121 1.33 133 1.33   8 2.25
 142  0.180  0.321  0.319- 130 1.33 122 1.34   7 2.21
 143  0.823  0.678  0.680- 131 1.33 123 1.33   8 2.20
 144  0.321  0.324  0.177- 128 1.34 124 1.34   7 2.27
 145  0.681  0.679  0.820- 129 1.33 125 1.34   8 2.21
 146  0.321  0.177  0.179- 126 1.34 134 1.34   7 2.22
 147  0.680  0.820  0.818- 127 1.33 135 1.34   8 2.17
 148  0.141  0.145  0.146-   1 2.18
 149  0.856  0.856  0.855-   2 2.17
 150  0.138  0.570  0.146-   3 2.17
 151  0.859  0.430  0.855-   4 2.17
 152  0.141  0.146  0.567-   5 2.18
 153  0.855  0.855  0.434-   6 2.17
 154  1.000  0.564  1.000-  88 1.38  91 1.38
 155  0.000  0.435  0.001-  92 1.38  87 1.38
 156  0.564  0.998  0.440-  94 1.38  89 1.38
 157  0.435  0.999  0.567-  90 1.38  93 1.38
 158  1.000  0.000  0.436-  96 1.38 107 1.38
 159  0.000  0.001  0.563- 108 1.38  95 1.38
 160  0.001  0.435  0.563-  98 1.38 105 1.38
 161  1.000  0.564  0.437- 106 1.38  97 1.38
 162  0.564  0.438  0.999- 100 1.38 103 1.38
 163  0.436  0.568  0.998- 104 1.38  99 1.38
 164  0.564  0.998  0.998- 110 1.38 101 1.38
 165  0.435  0.999  0.999- 102 1.38 109 1.38
 166  0.453  0.841  0.852-  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=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    166
   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  28  73  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 =     738.0000    total number of electrons
   NUPDOWN=       2.0000    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 =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      46.32       312.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.749553  1.416449  7.644152  0.561829
  Thomas-Fermi vector in A             =   1.846099
 
 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           91
 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) 
   0.18314369  0.18316960  0.18560750
   0.81712169  0.81604762  0.81396554
   0.18297817  0.44954885  0.18393132
   0.81806962  0.55072534  0.81541491
   0.18341572  0.18346203  0.44758504
   0.81680411  0.81572696  0.55341228
   0.25191696  0.24905845  0.24951524
   0.75125976  0.74912435  0.74981913
   0.42879636  0.19016445  0.19071805
   0.54926683  0.81679381  0.81683002
   0.07504376  0.30948473  0.07740833
   0.92564327  0.68963732  0.92352141
   0.54073531  0.07154786  0.31569547
   0.45954025  0.92476794  0.69124370
   0.07405828  0.54057648  0.07455144
   0.92683316  0.45851969  0.92623441
   0.30952512  0.07396354  0.54112992
   0.68986794  0.92347672  0.46451003
   0.07476781  0.07517931  0.53885213
   0.92580709  0.92525021  0.46064331
   0.07386768  0.54076300  0.31125568
   0.92702552  0.45832266  0.68797134
   0.30961212  0.54453605  0.07302013
   0.69025092  0.46038389  0.92456466
   0.54056661  0.07183852  0.07239157
   0.45977651  0.92410550  0.92450179
   0.54086824  0.31376322  0.07276676
   0.46031128  0.69307491  0.92319958
   0.07543701  0.30952478  0.53742358
   0.92520793  0.68960398  0.46185203
   0.07414078  0.07458491  0.31158144
   0.92643072  0.92585729  0.68788921
   0.30953632  0.07349626  0.07522832
   0.68994874  0.92399211  0.92220624
   0.42205133  0.96300610  0.80831671
   0.37361472  0.05011312  0.75380645
   0.46576029  0.03160347  0.74549053
   0.38967668  0.04615885  0.82701598
   0.11327737  0.35426749  0.11514018
   0.88793820  0.64482837  0.88530079
   0.41863188  0.11128376  0.35745091
   0.58154765  0.88554119  0.64847089
   0.11319328  0.41864239  0.11435391
   0.88814744  0.58041485  0.88601279
   0.35417828  0.11170591  0.42069603
   0.64556951  0.88555099  0.58483214
   0.11315222  0.11332342  0.41838926
   0.88782441  0.88670086  0.58109530
   0.11327564  0.41881477  0.35380719
   0.88805043  0.58023679  0.64544587
   0.35414168  0.42256419  0.11178751
   0.64638684  0.58223625  0.88554116
   0.41847795  0.11122934  0.11286787
   0.58174486  0.88539964  0.88442082
   0.41877593  0.35790849  0.11179339
   0.58221673  0.64728696  0.88511157
   0.11348987  0.35443424  0.41703325
   0.88769497  0.64466089  0.58223395
   0.11300839  0.11319079  0.35494439
   0.88796832  0.88684457  0.64454696
   0.35403885  0.11148311  0.11352547
   0.64576167  0.88570970  0.88400661
   0.07531368  0.35860256  0.07727373
   0.92546044  0.64051772  0.92357464
   0.49019258  0.07293576  0.36320540
   0.50966948  0.92379276  0.64326078
   0.07487466  0.49044145  0.07563713
   0.92604265  0.50865252  0.92511369
   0.35865561  0.07396188  0.49208058
   0.64086635  0.92336733  0.51368544
   0.07518256  0.07550883  0.48956104
   0.92543647  0.92486609  0.50993581
   0.07481986  0.49059198  0.35924899
   0.92608622  0.50849820  0.64000144
   0.35873541  0.49429125  0.07358601
   0.64137715  0.51085931  0.92376704
   0.49006912  0.07304229  0.07392356
   0.50986254  0.92341722  0.92331568
   0.49031732  0.36248156  0.07369041
   0.51022361  0.64356695  0.92300708
   0.07557448  0.35868310  0.48841012
   0.92516374  0.64044101  0.51085989
   0.07483743  0.07519581  0.35984642
   0.92577017  0.92520049  0.63963548
   0.35861564  0.07366061  0.07527919
   0.64097910  0.92366369  0.92210226
   0.03798712  0.42930127  0.03921364
   0.96256870  0.56982072  0.96188574
   0.49425354  0.03598368  0.43340596
   0.50525801  0.96101710  0.57307541
   0.03774518  0.49429209  0.03844849
   0.96285179  0.50480021  0.96262453
   0.42932939  0.03646160  0.49710272
   0.57007979  0.96072325  0.50918300
   0.03787477  0.03822222  0.49395301
   0.96250820  0.96241651  0.50551495
   0.03771361  0.49437118  0.42961122
   0.96285867  0.50472891  0.56963587
   0.42945144  0.49816572  0.03623926
   0.57047302  0.50771992  0.96084014
   0.49422233  0.03603381  0.03647700
   0.50538093  0.96085007  0.96065245
   0.49443127  0.43297924  0.03633839
   0.50559465  0.57314325  0.96057555
   0.03811374  0.42934971  0.49329719
   0.96241397  0.56977955  0.50593039
   0.03770693  0.03807209  0.42997993
   0.96266913  0.96257584  0.56950393
   0.42932453  0.03629907  0.03711740
   0.57016779  0.96085568  0.96004150
   0.41288120  0.02277886  0.78356606
   0.15518090  0.29470180  0.15704379
   0.84657545  0.70434737  0.84283970
   0.39520461  0.15273092  0.29779810
   0.60636281  0.84364422  0.70745881
   0.15517895  0.39456206  0.15582029
   0.84682134  0.60443972  0.84392448
   0.29471160  0.15338103  0.39633605
   0.70554953  0.84389228  0.60839434
   0.15492542  0.15474796  0.39429853
   0.84654743  0.84476220  0.60521719
   0.15526532  0.39472701  0.29450620
   0.84673272  0.60426105  0.70476941
   0.29479721  0.39876721  0.15338223
   0.70629968  0.60513010  0.84411484
   0.39503987  0.15268980  0.15456051
   0.60653693  0.84350982  0.84245163
   0.39560964  0.29817840  0.15326193
   0.60690957  0.70618779  0.84329639
   0.15544622  0.29488077  0.39272603
   0.84627880  0.70416013  0.60661768
   0.15472803  0.15455693  0.29589176
   0.84675587  0.84496352  0.70359717
   0.29454839  0.15309753  0.15567829
   0.70574479  0.84418051  0.84204600
   0.17953218  0.32036807  0.18050859
   0.82274900  0.67859583  0.81896518
   0.32081958  0.17721063  0.32276326
   0.68030616  0.81967300  0.68173434
   0.17904948  0.17863723  0.32100576
   0.82276733  0.82057663  0.67848444
   0.17972057  0.32052455  0.31945971
   0.82254639  0.67842669  0.67985394
   0.32122266  0.32426755  0.17741771
   0.68076180  0.67941395  0.81974697
   0.32066780  0.17703855  0.17940781
   0.68047357  0.81978985  0.81815579
   0.14102839  0.14506218  0.14606700
   0.85579362  0.85593664  0.85512187
   0.13808280  0.57036602  0.14605157
   0.85923640  0.42994699  0.85514451
   0.14145462  0.14551291  0.56701939
   0.85536058  0.85544906  0.43402286
   0.99980458  0.56406528  0.99992364
   0.00042560  0.43508197  0.00143593
   0.56415518  0.99815970  0.43986695
   0.43532045  0.99899419  0.56653640
   0.99986995  0.00027440  0.43632054
   0.00021948  0.00060193  0.56318666
   0.00058540  0.43504403  0.56275734
   0.99962253  0.56410752  0.43651443
   0.56439356  0.43816317  0.99870832
   0.43558063  0.56786492  0.99827148
   0.56415863  0.99841268  0.99791137
   0.43540333  0.99874566  0.99905773
   0.45274578  0.84143404  0.85205626
 
 position of ions in cartesian coordinates  (Angst):
   8.19772397  4.67015058  3.37957850
  36.40407796 20.72398259 14.82084717
  11.18549107  9.73637896  3.34905820
  33.44306087 15.67645796 14.84723756
  11.12872602  6.34004989  8.14971793
  33.48763163 19.06259367 10.07664134
  11.17881035  6.33191667  4.54322334
  33.47314703 19.04098543 13.65285655
  13.77668770  4.83593112  3.47263233
  30.50959559 20.75640204 14.87300426
   6.02325778  6.39018713  1.40946630
  38.60194130 19.01075118 16.81566231
  16.31032684  3.36921098  5.74824612
  28.34106362 22.01642110 12.58630338
   8.58093511 10.77637608  1.35744748
  36.04689607 14.62315490 16.86506117
  13.72882852  4.84742107  9.85300170
  30.90122585 20.55138811  8.45789150
   8.51564634  4.85612151  9.81152726
  36.10584714 20.56062362  8.38748543
  11.21863272 12.28369720  5.66740557
  33.39173419 13.10573035 12.52671968
  13.82776760 10.84211256  1.32956506
  30.80738738 14.64807650 16.83465803
  13.59645856  1.82905700  1.31812022
  30.94019313 23.48566900 16.83351331
  16.34111384  6.44224251  1.32495166
  28.32683681 19.07422317 16.80980243
  11.16268347  9.31339673  9.78551592
  33.44321150 16.07716084  8.40949398
   5.96042993  3.40095742  5.67333707
  38.66085514 22.01587205 12.52522419
   8.52788973  1.87867335  1.36977229
  36.01323718 23.46892439 16.79171550
  29.24816053 23.48895283 14.71799212
  17.25119530  5.74397969 13.72545838
  18.99096053  5.33837704 13.57404044
  18.37885600  6.13371130 15.05847214
   7.79725194  7.48340221  2.09649547
  36.83391136 17.91393201 16.11973360
  14.51957537  4.39180029  6.50853758
  30.12409507 20.99707228 11.80748758
   8.51406647  8.70531737  2.08217883
  36.11860489 16.69080886 16.13269793
  13.80158026  4.80163810  7.66011742
  30.83301533 20.59296638 10.64874037
   8.45371779  4.81781107  7.61811518
  36.17197611 20.59114148 10.58069925
  11.18831069 10.22983345  6.44219208
  33.43155250 15.15910965 11.75240740
  13.86845569  8.76375802  2.03544923
  30.77723772 16.72252645 16.12411032
  11.78786935  2.83694327  2.05512067
  32.75826561 22.49334866 16.10371099
  14.57000265  7.53153341  2.03555644
  30.08571298 17.95958767 16.11628825
  11.17066748  9.40448690  7.59342482
  33.44671634 15.98537648 10.60143213
   7.74147163  4.41222222  6.46289834
  36.88442501 20.99698477 11.73603974
  10.37029371  2.84595758  2.06709445
  34.17557052 22.49662662 16.09616907
   6.58277657  7.32546049  1.40701552
  38.04342485 18.07492733 16.81663160
  15.73598337  3.69749017  6.61331649
  28.90563428 21.69300308 11.71262082
   8.04459773  9.82775824  1.37721594
  36.58339112 15.57150819 16.84465500
  14.27037752  4.53578209  8.95990143
  30.36268368 20.86171127  9.35328711
   7.97884719  4.54925874  8.91402529
  36.64302279 20.86645466  9.28501304
  11.20802878 11.63239463  6.54127741
  33.40293557 13.75726788 11.65327414
  14.35472898  9.88810035  1.33986885
  30.28597638 15.60501190 16.82013484
  12.50827371  1.86173206  1.34601488
  32.02894364 23.46501576 16.81191634
  15.78188316  7.37662506  1.34176968
  28.87114959 18.12943639 16.80629737
  11.17460986  9.93891748  8.89306897
  33.43323679 15.45151591  9.30183886
   6.52103763  3.71922456  6.55215553
  38.10065401 21.69680135 11.64661069
   9.61776473  1.88212886  1.37069855
  34.92334605 23.46200451 16.78982215
   6.13017858  8.43110192  0.71400986
  38.49400451 16.97091287 17.51420772
  16.19130030  3.43920616  7.89154224
  28.44579717 21.95657248 10.43467160
   6.85069134  9.66489014  0.70007784
  37.77377419 15.73639158 17.52765979
  15.46854606  3.85297600  9.05134563
  29.16618099 21.54506773  9.27130577
   6.77985465  3.86652151  8.99399509
  37.83944389 21.55403649  9.20451717
  11.21327667 12.15142825  7.82244693
  33.39036627 13.23840183 10.37204368
  15.54886139  9.72468178  0.65985164
  29.09293077 15.78070171 17.49516931
  11.76447688  0.91849819  0.66418042
  32.76903532 24.41564023 17.49175181
  16.25310731  8.48293347  0.66165667
  28.39176391 17.02591300 17.49035146
  11.19763888 11.31678779  8.98205380
  33.40512885 14.07347423  9.21208166
   6.06098794  3.45724341  7.82916053
  38.55843887 21.96359091 10.36964143
  10.33667583  0.92762223  0.67584104
  34.19776763 24.41186572 17.48062741
  18.14423142  5.41208158 14.26732746
   8.51993087  6.61436052  2.85948467
  36.11646940 18.77854209 15.34659358
  13.80358661  4.80276437  5.42236728
  30.85833699 20.57331130 12.88155142
   9.63467965  8.50980752  2.83720699
  35.00504324 16.88131071 15.36634565
  12.68324096  5.44115978  7.21656597
  31.95401693 19.94868919 11.07776575
   9.57872183  5.45426756  7.17946643
  35.05250463 19.94508450 11.01991550
  11.18513381  9.39401369  5.36242781
  33.44915183 15.99386233 12.83258218
  12.74853011  8.57446389  2.79281424
  31.90142910 16.89567773 15.36981167
  12.20203344  3.89200173  2.81426858
  32.36616605 21.42835038 15.33952765
  13.84421996  6.65659460  2.79062380
  30.83208273 18.81651959 15.35490922
  11.15624748  8.11504515  7.15083403
  33.47334564 17.27427080 11.04541600
   8.47472114  4.82545502  5.38765634
  36.15656787 20.57392282 12.81123778
   9.99251691  3.90687380  2.83462140
  34.56736968 21.43855593 15.33214179
   9.61120345  7.25259996  3.28673656
  35.03129276 18.13607452 14.91188158
  12.71048289  5.42792105  5.87693801
  31.93893258 19.95302213 12.41315508
   9.56580336  5.44394506  5.84493705
  35.06941180 19.94959789 12.35398025
  11.16677996  8.13832947  5.81678619
  33.47347240 17.24908651 12.37891644
  12.76023341  7.30728343  3.23045718
  31.90324622 18.15663357 14.92611663
  11.10642239  4.51391368  3.26669332
  33.46538450 20.82192554 14.89714408
   6.39298496  3.69266956  2.65961712
  38.17067486 21.74568417 15.57022984
  11.13354876 11.79836537  2.65933610
  33.43345782 13.62696323 15.57064218
  11.10213875  6.37554244 10.32440243
  33.45931866 19.06117741  7.90277497
  39.67821531 17.10287321 18.20680939
   4.94193998  8.30127608  0.02614569
  28.68490903 21.81820250  8.00918534
  27.25241229 22.63882948 10.31560805
  27.02322697  2.77714524  7.94461157
   6.29253037  3.58935958 10.25461532
  11.20511533 11.86659056 10.24679813
  33.39131157 13.52437707  7.94814188
  28.59454570 14.69560532 18.18468068
  27.20121631 17.16479401 18.17672664
  34.91136149 25.36824309 18.17016964
  32.07507763 25.38187209 18.19104284
  29.04227325 21.44980592 15.51441067
 


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


 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   231751. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37922. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      46014. kBytes
 
     INWAV:  cpu time    5.9954: real time    6.5011
 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          434 (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    0.0099: real time    0.0099


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


    POTLOK:  cpu time    1.5430: real time    1.5519
    SETDIJ:  cpu time    0.0386: real time    0.0408
    TRIAL :  cpu time   12.2037: real time   12.3078
    CORREC:  cpu time    6.0328: real time    6.0686
    CHARGE:  cpu time    1.7503: real time    1.7636
    --------------------------------------------
      LOOP:  cpu time   21.5921: real time   21.7566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172382E+04  (-0.1014992E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5756318 magnetization       0.9220594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.38255172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.89023275
  PAW double counting   =     73754.74759771   -75528.15170816
  entropy T*S    EENTRO =        -0.00017480
  eigenvalues    EBANDS =     -8834.11601074
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38196746 eV

  energy without entropy =    -1172.38179266  energy(sigma->0) =    -1172.38188006


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




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


    POTLOK:  cpu time    1.4512: real time    1.4577
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time   12.1309: real time   12.1898
    CORREC:  cpu time    6.0381: real time    6.0703
    CHARGE:  cpu time    1.7409: real time    1.7665
    --------------------------------------------
      LOOP:  cpu time   21.3978: real time   21.5217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024252E-04  (-0.1210130E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5755916 magnetization       0.9220736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.37293518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.89008505
  PAW double counting   =     73754.74194307   -75528.14458364
  entropy T*S    EENTRO =        -0.00017816
  eigenvalues    EBANDS =     -8834.12696697
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38198770 eV

  energy without entropy =    -1172.38180954  energy(sigma->0) =    -1172.38189862


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




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


    POTLOK:  cpu time    1.4400: real time    1.4449
    SETDIJ:  cpu time    0.0450: real time    0.0450
    TRIAL :  cpu time   12.1494: real time   12.1901
    CORREC:  cpu time    6.0188: real time    6.0355
    CHARGE:  cpu time    1.7729: real time    1.7779
    --------------------------------------------
      LOOP:  cpu time   21.4272: real time   21.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2411848E-04  (-0.1452652E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5755433 magnetization       0.9220913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.36132108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88990928
  PAW double counting   =     73754.73512515   -75528.13601850
  entropy T*S    EENTRO =        -0.00018231
  eigenvalues    EBANDS =     -8834.14017329
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38201182 eV

  energy without entropy =    -1172.38182951  energy(sigma->0) =    -1172.38192066


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




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


    POTLOK:  cpu time    1.5041: real time    1.5057
    SETDIJ:  cpu time    0.0386: real time    0.0386
    TRIAL :  cpu time   12.2734: real time   12.2996
    CORREC:  cpu time    6.0135: real time    6.0295
    CHARGE:  cpu time    1.7662: real time    1.7729
    --------------------------------------------
      LOOP:  cpu time   21.5967: real time   21.6471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2892422E-04  (-0.1752336E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5754849 magnetization       0.9221137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.34714285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88969807
  PAW double counting   =     73754.72681542   -75528.12561043
  entropy T*S    EENTRO =        -0.00018750
  eigenvalues    EBANDS =     -8834.15626341
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38204074 eV

  energy without entropy =    -1172.38185324  energy(sigma->0) =    -1172.38194699


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




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


    POTLOK:  cpu time    1.4383: real time    1.4414
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   12.3638: real time   12.4082
    CORREC:  cpu time    6.0007: real time    6.0198
    CHARGE:  cpu time    1.7349: real time    1.7748
    --------------------------------------------
      LOOP:  cpu time   21.5735: real time   21.6801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484287E-04  (-0.2119719E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5754136 magnetization       0.9221421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.32965771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88944199
  PAW double counting   =     73754.71658332   -75528.11283469
  entropy T*S    EENTRO =        -0.00019406
  eigenvalues    EBANDS =     -8834.17606577
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38207559 eV

  energy without entropy =    -1172.38188153  energy(sigma->0) =    -1172.38197856


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




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


    POTLOK:  cpu time    1.4699: real time    1.4729
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   12.0775: real time   12.1109
    CORREC:  cpu time    6.0313: real time    6.0469
    CHARGE:  cpu time    1.7702: real time    1.7733
    --------------------------------------------
      LOOP:  cpu time   21.3848: real time   21.4398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4206005E-04  (-0.2564175E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5753258 magnetization       0.9221787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.30788235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88912902
  PAW double counting   =     73754.70385925   -75528.09700081
  entropy T*S    EENTRO =        -0.00020243
  eigenvalues    EBANDS =     -8834.20067346
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38211765 eV

  energy without entropy =    -1172.38191522  energy(sigma->0) =    -1172.38201643


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




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


    POTLOK:  cpu time    1.4422: real time    1.4461
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   12.1355: real time   12.1633
    CORREC:  cpu time    6.0143: real time    6.0290
    CHARGE:  cpu time    1.7665: real time    1.7740
    --------------------------------------------
      LOOP:  cpu time   21.3944: real time   21.4482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5071606E-04  (-0.3088994E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5752171 magnetization       0.9222265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.28050435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88874381
  PAW double counting   =     73754.68788341   -75528.07719369
  entropy T*S    EENTRO =        -0.00021322
  eigenvalues    EBANDS =     -8834.23153989
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38216836 eV

  energy without entropy =    -1172.38195514  energy(sigma->0) =    -1172.38206175


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




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


    POTLOK:  cpu time    1.4871: real time    1.4887
    SETDIJ:  cpu time    0.0476: real time    0.0476
    TRIAL :  cpu time   12.1763: real time   12.2058
    CORREC:  cpu time    5.9681: real time    6.0683
    CHARGE:  cpu time    1.7644: real time    1.7698
    --------------------------------------------
      LOOP:  cpu time   21.4447: real time   21.5813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6078462E-04  (-0.3679485E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5750820 magnetization       0.9222895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.24576836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88826704
  PAW double counting   =     73754.66764016   -75528.05219967
  entropy T*S    EENTRO =        -0.00022727
  eigenvalues    EBANDS =     -8834.27059987
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38222915 eV

  energy without entropy =    -1172.38200188  energy(sigma->0) =    -1172.38211551


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




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


    POTLOK:  cpu time    1.5746: real time    1.5791
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   12.1728: real time   12.2026
    CORREC:  cpu time    6.0381: real time    6.0568
    CHARGE:  cpu time    1.7715: real time    1.7765
    --------------------------------------------
      LOOP:  cpu time   21.5930: real time   21.6509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7179366E-04  (-0.4275852E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5749144 magnetization       0.9223731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.20135816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88767525
  PAW double counting   =     73754.64178952   -75528.02043439
  entropy T*S    EENTRO =        -0.00024565
  eigenvalues    EBANDS =     -8834.32039066
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38230094 eV

  energy without entropy =    -1172.38205529  energy(sigma->0) =    -1172.38217812


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




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


    POTLOK:  cpu time    1.5090: real time    1.5140
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time   12.0701: real time   12.1058
    CORREC:  cpu time    5.9939: real time    6.0087
    CHARGE:  cpu time    1.7751: real time    1.7791
    --------------------------------------------
      LOOP:  cpu time   21.3818: real time   21.4412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8220994E-04  (-0.4717936E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5747101 magnetization       0.9224837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.14438579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88694331
  PAW double counting   =     73754.60865965   -75527.97995351
  entropy T*S    EENTRO =        -0.00026957
  eigenvalues    EBANDS =     -8834.38404593
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38238315 eV

  energy without entropy =    -1172.38211359  energy(sigma->0) =    -1172.38224837


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




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


    POTLOK:  cpu time    1.5561: real time    1.5593
    SETDIJ:  cpu time    0.0355: real time    0.0356
    TRIAL :  cpu time   12.1283: real time   12.1632
    CORREC:  cpu time    6.0220: real time    6.0411
    CHARGE:  cpu time    1.7707: real time    1.7800
    --------------------------------------------
      LOOP:  cpu time   21.5183: real time   21.5847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8830920E-04  (-0.4667816E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5744740 magnetization       0.9226257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112409.07189968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88605502
  PAW double counting   =     73754.56653535   -75527.92883614
  entropy T*S    EENTRO =        -0.00029961
  eigenvalues    EBANDS =     -8834.46470122
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38247146 eV

  energy without entropy =    -1172.38217185  energy(sigma->0) =    -1172.38232166


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




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


    POTLOK:  cpu time    1.4404: real time    1.4426
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   12.3241: real time   12.3648
    CORREC:  cpu time    6.0189: real time    6.0360
    CHARGE:  cpu time    1.7671: real time    1.7748
    --------------------------------------------
      LOOP:  cpu time   21.5868: real time   21.6544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8306669E-04  (-0.3670859E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5742383 magnetization       0.9227909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.98314626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88503693
  PAW double counting   =     73754.51494569   -75527.86679053
  entropy T*S    EENTRO =        -0.00033373
  eigenvalues    EBANDS =     -8834.56294552
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38255453 eV

  energy without entropy =    -1172.38222080  energy(sigma->0) =    -1172.38238766


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




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


    POTLOK:  cpu time    1.4491: real time    1.4507
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time   12.0677: real time   12.0971
    CORREC:  cpu time    6.0744: real time    6.0891
    CHARGE:  cpu time    1.7667: real time    1.7733
    --------------------------------------------
      LOOP:  cpu time   21.3963: real time   21.4484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5944179E-04  (-0.1867652E-04)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5740840 magnetization       0.9229488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.88582402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88403788
  PAW double counting   =     73754.45821485   -75527.79947791
  entropy T*S    EENTRO =        -0.00036522
  eigenvalues    EBANDS =     -8834.66987580
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38261397 eV

  energy without entropy =    -1172.38224875  energy(sigma->0) =    -1172.38243136


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




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


    POTLOK:  cpu time    1.4391: real time    1.4432
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   12.1001: real time   12.1505
    CORREC:  cpu time    6.0277: real time    6.0391
    CHARGE:  cpu time    1.8055: real time    1.8108
    --------------------------------------------
      LOOP:  cpu time   21.4086: real time   21.4799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2582395E-04  (-0.5254683E-05)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5740720 magnetization       0.9230596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.80336608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88343060
  PAW double counting   =     73754.41001205   -75527.74398035
  entropy T*S    EENTRO =        -0.00038569
  eigenvalues    EBANDS =     -8834.75901557
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38263979 eV

  energy without entropy =    -1172.38225410  energy(sigma->0) =    -1172.38244695


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




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


    POTLOK:  cpu time    1.4520: real time    1.4531
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time   12.2845: real time   12.3086
    CORREC:  cpu time    6.0813: real time    6.0977
    CHARGE:  cpu time    1.7622: real time    1.7691
    --------------------------------------------
      LOOP:  cpu time   21.6169: real time   21.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6272356E-05  (-0.5281615E-05)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5743031 magnetization       0.9231809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.76007323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88348220
  PAW double counting   =     73754.38420316   -75527.71676898
  entropy T*S    EENTRO =        -0.00040490
  eigenvalues    EBANDS =     -8834.80374830
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38264607 eV

  energy without entropy =    -1172.38224117  energy(sigma->0) =    -1172.38244362


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




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


    POTLOK:  cpu time    1.5219: real time    1.5427
    SETDIJ:  cpu time    0.0386: real time    0.0386
    TRIAL :  cpu time   12.2254: real time   12.2589
    CORREC:  cpu time    6.0133: real time    6.0307
    CHARGE:  cpu time    1.7630: real time    1.7742
    --------------------------------------------
      LOOP:  cpu time   21.5631: real time   21.6459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5388014E-05  (-0.1749333E-05)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5744722 magnetization       0.9231863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.74943334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88474487
  PAW double counting   =     73754.37505893   -75527.71539747
  entropy T*S    EENTRO =        -0.00040464
  eigenvalues    EBANDS =     -8834.80786432
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38265145 eV

  energy without entropy =    -1172.38224682  energy(sigma->0) =    -1172.38244913


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




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


    POTLOK:  cpu time    1.4930: real time    1.4944
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   12.0263: real time   12.1455
    CORREC:  cpu time    6.1384: real time    6.1606
    CHARGE:  cpu time    1.7896: real time    1.7938
    --------------------------------------------
      LOOP:  cpu time   21.4834: real time   21.6303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739390E-05  (-0.4793384E-06)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5745124 magnetization       0.9231608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.77387810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88555970
  PAW double counting   =     73754.38618183   -75527.73295149
  entropy T*S    EENTRO =        -0.00040145
  eigenvalues    EBANDS =     -8834.77780526
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38265319 eV

  energy without entropy =    -1172.38225174  energy(sigma->0) =    -1172.38245247


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




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


    POTLOK:  cpu time    1.5582: real time    1.5607
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time   12.0864: real time   12.1154
    CORREC:  cpu time    6.0103: real time    6.0233
    CHARGE:  cpu time    1.7731: real time    1.7790
    --------------------------------------------
      LOOP:  cpu time   21.4659: real time   21.5162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4703252E-06  (-0.1139065E-05)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5744496 magnetization       0.9231080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.79213177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88567332
  PAW double counting   =     73754.39328555   -75527.74189890
  entropy T*S    EENTRO =        -0.00040159
  eigenvalues    EBANDS =     -8834.75782516
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38265366 eV

  energy without entropy =    -1172.38225208  energy(sigma->0) =    -1172.38245287


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




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


    POTLOK:  cpu time    1.4394: real time    1.4409
    SETDIJ:  cpu time    0.0353: real time    0.0362
    TRIAL :  cpu time   12.2366: real time   12.2599
    CORREC:  cpu time    6.0217: real time    6.0421
    CHARGE:  cpu time    1.7770: real time    1.7814
    --------------------------------------------
      LOOP:  cpu time   21.5111: real time   21.5613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136003E-05  (-0.8807236E-06)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5743246 magnetization       0.9231043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.81532469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88503325
  PAW double counting   =     73754.39275679   -75527.73992851
  entropy T*S    EENTRO =        -0.00040929
  eigenvalues    EBANDS =     -8834.73543482
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38265480 eV

  energy without entropy =    -1172.38224551  energy(sigma->0) =    -1172.38245016


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




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


    POTLOK:  cpu time    1.4448: real time    1.4469
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   12.1801: real time   12.2071
    CORREC:  cpu time    6.1104: real time    6.1338
    CHARGE:  cpu time    1.7667: real time    1.7787
    --------------------------------------------
      LOOP:  cpu time   21.5386: real time   21.6030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9053765E-06  (-0.1607365E-06)
 number of electron     738.0000017 magnetization       2.0000000
 augmentation part       96.5742863 magnetization       0.9231231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.20821029
  Ewald energy   TEWEN  =     73142.01749787
  -Hartree energ DENC   =   -112408.80816436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2850.88418377
  PAW double counting   =     73754.37835578   -75527.72127596
  entropy T*S    EENTRO =        -0.00041323
  eigenvalues    EBANDS =     -8834.74599041
  atomic energy  EATOM  =     45466.40493661
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.38265570 eV

  energy without entropy =    -1172.38224247  energy(sigma->0) =    -1172.38244909


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


  average scaling for gradient   0.8164


 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 -41.8989       2 -41.9668       3 -41.8874       4 -41.9578       5 -41.9012
       6 -41.9681       7 -42.0530       8 -41.9822       9 -73.2449      10 -75.4365
      11 -41.3137      12 -41.3483      13 -41.6453      14 -41.4701      15 -41.3163
      16 -41.3537      17 -41.3449      18 -41.3823      19 -41.3210      20 -41.3530
      21 -41.3182      22 -41.3562      23 -41.3312      24 -41.3726      25 -41.6463
      26 -41.4763      27 -41.6258      28 -41.4048      29 -41.3141      30 -41.3483
      31 -41.3223      32 -41.3551      33 -41.3469      34 -41.3832      35 -39.9608
      36 -40.0452      37 -40.0929      38 -40.0651      39 -58.9174      40 -58.9555
      41 -58.8787      42 -58.9609      43 -58.9217      44 -58.9593      45 -58.9049
      46 -58.9577      47 -58.9140      48 -58.9483      49 -58.9233      50 -58.9609
      51 -58.8876      52 -58.9418      53 -58.8788      54 -58.9616      55 -58.8557
      56 -58.9324      57 -58.9174      58 -58.9557      59 -58.9155      60 -58.9497
      61 -58.9062      62 -58.9593      63 -58.1236      64 -58.1505      65 -58.2480
      66 -58.2174      67 -58.1301      68 -58.1560      69 -58.1550      70 -58.1679
      71 -58.1291      72 -58.1532      73 -58.1322      74 -58.1578      75 -58.1457
      76 -58.1578      77 -58.2488      78 -58.2179      79 -58.2287      80 -58.1880
      81 -58.1234      82 -58.1503      83 -58.1314      84 -58.1552      85 -58.1571
      86 -58.1697      87 -59.7721      88 -59.7941      89 -59.8115      90 -59.8261
      91 -59.7750      92 -59.7968      93 -59.7967      94 -59.8178      95 -59.7707
      96 -59.7905      97 -59.7766      98 -59.7981      99 -59.7783     100 -59.8007
     101 -59.8124     102 -59.8269     103 -59.7896     104 -59.8034     105 -59.7726
     106 -59.7948     107 -59.7718     108 -59.7912     109 -59.7984     110 -59.8193
     111 -56.4300     112 -73.7872     113 -73.8372     114 -73.7641     115 -73.8554
     116 -73.7850     117 -73.8355     118 -73.6898     119 -73.8076     120 -73.7780
     121 -73.8225     122 -73.7861     123 -73.8366     124 -73.6626     125 -73.7796
     126 -73.7638     127 -73.8582     128 -73.7408     129 -73.8329     130 -73.7885
     131 -73.8388     132 -73.7774     133 -73.8222     134 -73.6891     135 -73.8080
     136 -74.4013     137 -74.4446     138 -74.2815     139 -74.4258     140 -74.3564
     141 -74.3917     142 -74.4021     143 -74.4453     144 -74.2172     145 -74.3812
     146 -74.2820     147 -74.4272     148 -97.8619     149 -97.9183     150 -97.8337
     151 -97.8959     152 -97.8690     153 -97.9241     154 -81.2190     155 -81.2197
     156 -81.2699     157 -81.2395     158 -81.2121     159 -81.2119     160 -81.2208
     161 -81.2208     162 -81.2453     163 -81.2081     164 -81.2705     165 -81.2418
     166 -79.0089
 
 
 
 E-fermi :  -3.6020     XC(G=0):  -2.7706     alpha+bet : -1.8914


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1990      1.00000
      2     -27.1990      1.00000
      3     -27.1740      1.00000
      4     -27.1717      1.00000
      5     -27.1583      1.00000
      6     -27.1566      1.00000
      7     -26.7215      1.00000
      8     -26.6565      1.00000
      9     -26.6543      1.00000
     10     -26.6393      1.00000
     11     -26.6263      1.00000
     12     -26.6196      1.00000
     13     -26.6011      1.00000
     14     -26.5866      1.00000
     15     -26.5722      1.00000
     16     -26.4798      1.00000
     17     -26.4519      1.00000
     18     -26.4126      1.00000
     19     -26.3212      1.00000
     20     -26.3209      1.00000
     21     -26.2947      1.00000
     22     -26.2924      1.00000
     23     -26.2785      1.00000
     24     -26.2769      1.00000
     25     -21.7889      1.00000
     26     -21.5263      1.00000
     27     -21.5130      1.00000
     28     -21.5009      1.00000
     29     -21.4613      1.00000
     30     -21.4514      1.00000
     31     -21.3995      1.00000
     32     -21.3864      1.00000
     33     -21.3846      1.00000
     34     -21.3767      1.00000
     35     -21.3414      1.00000
     36     -21.3025      1.00000
     37     -21.2756      1.00000
     38     -21.1484      1.00000
     39     -21.1372      1.00000
     40     -21.1263      1.00000
     41     -21.1178      1.00000
     42     -21.1094      1.00000
     43     -21.1049      1.00000
     44     -20.5695      1.00000
     45     -20.5322      1.00000
     46     -20.5309      1.00000
     47     -20.5173      1.00000
     48     -20.5144      1.00000
     49     -20.4953      1.00000
     50     -19.0535      1.00000
     51     -18.9614      1.00000
     52     -18.9592      1.00000
     53     -18.9422      1.00000
     54     -18.9253      1.00000
     55     -18.9065      1.00000
     56     -18.6076      1.00000
     57     -18.6022      1.00000
     58     -18.5762      1.00000
     59     -18.5690      1.00000
     60     -18.5641      1.00000
     61     -18.5569      1.00000
     62     -18.0721      1.00000
     63     -17.9601      1.00000
     64     -17.9589      1.00000
     65     -17.9394      1.00000
     66     -17.9232      1.00000
     67     -17.9057      1.00000
     68     -17.6405      1.00000
     69     -17.6313      1.00000
     70     -17.6162      1.00000
     71     -17.5975      1.00000
     72     -17.5881      1.00000
     73     -17.5810      1.00000
     74     -17.5275      1.00000
     75     -17.5202      1.00000
     76     -17.4979      1.00000
     77     -17.4723      1.00000
     78     -17.4639      1.00000
     79     -17.4355      1.00000
     80     -15.8350      1.00000
     81     -15.7994      1.00000
     82     -15.7917      1.00000
     83     -15.7843      1.00000
     84     -15.7274      1.00000
     85     -15.7184      1.00000
     86     -15.7117      1.00000
     87     -15.7075      1.00000
     88     -15.7062      1.00000
     89     -15.6845      1.00000
     90     -15.6760      1.00000
     91     -15.6575      1.00000
     92     -15.4847      1.00000
     93     -15.4444      1.00000
     94     -15.4340      1.00000
     95     -15.4109      1.00000
     96     -15.4087      1.00000
     97     -15.4062      1.00000
     98     -15.3983      1.00000
     99     -14.3555      1.00000
    100     -14.3475      1.00000
    101     -14.3328      1.00000
    102     -14.1904      1.00000
    103     -14.1863      1.00000
    104     -14.1841      1.00000
    105     -14.1697      1.00000
    106     -14.1207      1.00000
    107     -14.1091      1.00000
    108     -14.0927      1.00000
    109     -14.0852      1.00000
    110     -14.0759      1.00000
    111     -14.0418      1.00000
    112     -13.9174      1.00000
    113     -13.9105      1.00000
    114     -13.8947      1.00000
    115     -13.8545      1.00000
    116     -13.8344      1.00000
    117     -13.3508      1.00000
    118     -13.3453      1.00000
    119     -13.3261      1.00000
    120     -13.2618      1.00000
    121     -13.2005      1.00000
    122     -13.1943      1.00000
    123     -13.1833      1.00000
    124     -13.1397      1.00000
    125     -13.1327      1.00000
    126     -13.1183      1.00000
    127     -13.0679      1.00000
    128     -13.0515      1.00000
    129     -12.7843      1.00000
    130     -12.3835      1.00000
    131     -12.3803      1.00000
    132     -12.3581      1.00000
    133     -12.3237      1.00000
    134     -12.3049      1.00000
    135     -11.9113      1.00000
    136     -11.4227      1.00000
    137     -11.4186      1.00000
    138     -11.4055      1.00000
    139     -11.3379      1.00000
    140     -11.3145      1.00000
    141     -11.2440      1.00000
    142     -11.1597      1.00000
    143     -11.1515      1.00000
    144     -11.1506      1.00000
    145     -11.1169      1.00000
    146     -11.0963      1.00000
    147     -11.0870      1.00000
    148     -11.0325      1.00000
    149     -11.0235      1.00000
    150     -10.9970      1.00000
    151     -10.9885      1.00000
    152     -10.9806      1.00000
    153     -10.9783      1.00000
    154     -10.9430      1.00000
    155     -10.9320      1.00000
    156     -10.8166      1.00000
    157     -10.8146      1.00000
    158     -10.8050      1.00000
    159     -10.7467      1.00000
    160     -10.7394      1.00000
    161     -10.7347      1.00000
    162     -10.7115      1.00000
    163     -10.7080      1.00000
    164     -10.6850      1.00000
    165     -10.6577      1.00000
    166     -10.6429      1.00000
    167     -10.6337      1.00000
    168     -10.4681      1.00000
    169     -10.4668      1.00000
    170     -10.4498      1.00000
    171     -10.2348      1.00000
    172     -10.2306      1.00000
    173     -10.2141      1.00000
    174     -10.2009      1.00000
    175     -10.1883      1.00000
    176     -10.1702      1.00000
    177     -10.1470      1.00000
    178     -10.1349      1.00000
    179     -10.1304      1.00000
    180     -10.1230      1.00000
    181     -10.1224      1.00000
    182     -10.1051      1.00000
    183     -10.0810      1.00000
    184     -10.0788      1.00000
    185     -10.0615      1.00000
    186     -10.0447      1.00000
    187     -10.0384      1.00000
    188     -10.0373      1.00000
    189     -10.0085      1.00000
    190      -9.9841      1.00000
    191      -9.9590      1.00000
    192      -9.9534      1.00000
    193      -9.8993      1.00000
    194      -9.8967      1.00000
    195      -9.8478      1.00000
    196      -9.8290      1.00000
    197      -9.8241      1.00000
    198      -9.8166      1.00000
    199      -9.7480      1.00000
    200      -9.7120      1.00000
    201      -9.7047      1.00000
    202      -9.6581      1.00000
    203      -9.6238      1.00000
    204      -9.6096      1.00000
    205      -9.5637      1.00000
    206      -9.5558      1.00000
    207      -9.5452      1.00000
    208      -9.5408      1.00000
    209      -9.5337      1.00000
    210      -9.5217      1.00000
    211      -9.4989      1.00000
    212      -9.4959      1.00000
    213      -9.4955      1.00000
    214      -9.4891      1.00000
    215      -9.4804      1.00000
    216      -9.4602      1.00000
    217      -9.4574      1.00000
    218      -9.4486      1.00000
    219      -9.4345      1.00000
    220      -9.4274      1.00000
    221      -9.4211      1.00000
    222      -9.4137      1.00000
    223      -9.4077      1.00000
    224      -9.4054      1.00000
    225      -9.3995      1.00000
    226      -9.3895      1.00000
    227      -9.3558      1.00000
    228      -9.3511      1.00000
    229      -9.3211      1.00000
    230      -9.3178      1.00000
    231      -9.3009      1.00000
    232      -9.2992      1.00000
    233      -9.2933      1.00000
    234      -9.2744      1.00000
    235      -9.2504      1.00000
    236      -9.2492      1.00000
    237      -9.2179      1.00000
    238      -9.2159      1.00000
    239      -9.2151      1.00000
    240      -9.2109      1.00000
    241      -9.2040      1.00000
    242      -9.1978      1.00000
    243      -9.0820      1.00000
    244      -9.0803      1.00000
    245      -9.0462      1.00000
    246      -9.0247      1.00000
    247      -9.0226      1.00000
    248      -9.0147      1.00000
    249      -8.9154      1.00000
    250      -8.9121      1.00000
    251      -8.7261      1.00000
    252      -8.6525      1.00000
    253      -8.6491      1.00000
    254      -8.5043      1.00000
    255      -8.4877      1.00000
    256      -8.4335      1.00000
    257      -8.4004      1.00000
    258      -8.3762      1.00000
    259      -8.3490      1.00000
    260      -8.3460      1.00000
    261      -8.2582      1.00000
    262      -8.2516      1.00000
    263      -8.2453      1.00000
    264      -8.2238      1.00000
    265      -8.1270      1.00000
    266      -8.1094      1.00000
    267      -8.0841      1.00000
    268      -8.0448      1.00000
    269      -8.0438      1.00000
    270      -7.9918      1.00000
    271      -7.9107      1.00000
    272      -7.8877      1.00000
    273      -7.8556      1.00000
    274      -7.8308      1.00000
    275      -7.7554      1.00000
    276      -7.7258      1.00000
    277      -7.5262      1.00000
    278      -7.5237      1.00000
    279      -7.4781      1.00000
    280      -7.4365      1.00000
    281      -7.4145      1.00000
    282      -7.4107      1.00000
    283      -7.3187      1.00000
    284      -7.2961      1.00000
    285      -7.2527      1.00000
    286      -7.2216      1.00000
    287      -7.2124      1.00000
    288      -7.1994      1.00000
    289      -7.1880      1.00000
    290      -7.1435      1.00000
    291      -7.1294      1.00000
    292      -7.1117      1.00000
    293      -7.1103      1.00000
    294      -7.0903      1.00000
    295      -7.0716      1.00000
    296      -7.0584      1.00000
    297      -7.0507      1.00000
    298      -6.9730      1.00000
    299      -6.9703      1.00000
    300      -6.9700      1.00000
    301      -6.9623      1.00000
    302      -6.8701      1.00000
    303      -6.8694      1.00000
    304      -6.8008      1.00000
    305      -6.7828      1.00000
    306      -6.7784      1.00000
    307      -6.7782      1.00000
    308      -6.7058      1.00000
    309      -6.7037      1.00000
    310      -6.6922      1.00000
    311      -6.5900      1.00000
    312      -6.5853      1.00000
    313      -6.5555      1.00000
    314      -6.4595      1.00000
    315      -6.2304      1.00000
    316      -6.2204      1.00000
    317      -6.1565      1.00000
    318      -6.1564      1.00000
    319      -6.0814      1.00000
    320      -6.0610      1.00000
    321      -6.0259      1.00000
    322      -6.0194      1.00000
    323      -5.9813      1.00000
    324      -5.9625      1.00000
    325      -5.9408      1.00000
    326      -5.9097      1.00000
    327      -5.7447      1.00000
    328      -5.7389      1.00000
    329      -5.7294      1.00000
    330      -5.6198      1.00000
    331      -5.6184      1.00000
    332      -5.6058      1.00000
    333      -5.3268      1.00000
    334      -5.3159      1.00000
    335      -5.2326      1.00000
    336      -5.2283      1.00000
    337      -5.2117      1.00000
    338      -5.1802      1.00000
    339      -5.1471      1.00000
    340      -5.1393      1.00000
    341      -5.1361      1.00000
    342      -5.1298      1.00000
    343      -5.1238      1.00000
    344      -5.1138      1.00000
    345      -5.0964      1.00000
    346      -5.0935      1.00000
    347      -5.0857      1.00000
    348      -5.0772      1.00000
    349      -5.0753      1.00000
    350      -5.0612      1.00000
    351      -5.0559      1.00000
    352      -5.0431      1.00000
    353      -4.9905      1.00000
    354      -4.7042      1.00000
    355      -4.6947      1.00000
    356      -4.5788      1.00000
    357      -4.5444      1.00000
    358      -4.5402      1.00000
    359      -4.5263      1.00000
    360      -4.4491      1.00000
    361      -4.4513      1.00000
    362      -4.4381      1.00000
    363      -4.2013      1.00000
    364      -4.1883      1.00000
    365      -4.1849      1.00000
    366      -4.1143      1.00000
    367      -4.1028      1.00000
    368      -4.0996      1.00000
    369      -3.6548      1.00000
    370      -3.6408      1.00000
    371      -1.5730      0.00000
    372      -1.5474      0.00000
    373      -1.5370      0.00000
    374      -1.3929      0.00000
    375      -1.3638      0.00000
    376      -1.3527      0.00000
    377      -1.2851      0.00000
    378      -1.2772      0.00000
    379      -1.2721      0.00000
    380      -1.1520      0.00000
    381      -1.1357      0.00000
    382      -1.1304      0.00000
    383      -0.2583      0.00000
    384      -0.1459      0.00000
    385      -0.1395      0.00000
    386      -0.1102      0.00000
    387      -0.1021      0.00000
    388      -0.0961      0.00000
    389      -0.0146      0.00000
    390      -0.0016      0.00000
    391       0.0123      0.00000
    392       0.0217      0.00000
    393       0.0975      0.00000
    394       0.1222      0.00000
    395       0.1272      0.00000
    396       0.2987      0.00000
    397       0.3119      0.00000
    398       0.3135      0.00000
    399       0.3791      0.00000
    400       0.4100      0.00000
    401       0.4121      0.00000
    402       0.5032      0.00000
    403       0.7758      0.00000
    404       0.7818      0.00000
    405       0.7967      0.00000
    406       0.8108      0.00000
    407       0.9070      0.00000
    408       0.9088      0.00000
    409       0.9868      0.00000
    410       1.0726      0.00000
    411       1.0735      0.00000
    412       1.0867      0.00000
    413       1.0918      0.00000
    414       1.1327      0.00000
    415       1.1427      0.00000
    416       1.1517      0.00000
    417       1.1582      0.00000
    418       1.1590      0.00000
    419       1.2558      0.00000
    420       1.2619      0.00000
    421       1.2674      0.00000
    422       1.2804      0.00000
    423       1.3101      0.00000
    424       1.3238      0.00000
    425       1.4020      0.00000
    426       1.4303      0.00000
    427       1.5667      0.00000
    428       1.6282      0.00000
    429       1.6413      0.00000
    430       1.6902      0.00000
    431       1.7353      0.00000
    432       1.7453      0.00000
    433       1.7534      0.00000
    434       1.7796      0.00000
    435       1.8050      0.00000
    436       1.8172      0.00000
    437       1.8743      0.00000
    438       1.9599      0.00000
    439       1.9640      0.00000
    440       1.9866      0.00000
    441       1.9911      0.00000
    442       2.0004      0.00000
    443       2.0089      0.00000
    444       2.0149      0.00000
    445       2.0290      0.00000
    446       2.1151      0.00000
    447       2.1214      0.00000
    448       2.1662      0.00000
    449       2.1817      0.00000
    450       2.1831      0.00000
    451       2.1978      0.00000
    452       2.2067      0.00000
    453       2.2151      0.00000
    454       2.2431      0.00000
    455       2.3124      0.00000
    456       2.3199      0.00000
    457       2.3289      0.00000
    458       2.3751      0.00000
    459       2.4567      0.00000
    460       2.4889      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1991      1.00000
      2     -27.1991      1.00000
      3     -27.1740      1.00000
      4     -27.1717      1.00000
      5     -27.1583      1.00000
      6     -27.1566      1.00000
      7     -26.7139      1.00000
      8     -26.6499      1.00000
      9     -26.6472      1.00000
     10     -26.6393      1.00000
     11     -26.6207      1.00000
     12     -26.6078      1.00000
     13     -26.5865      1.00000
     14     -26.5866      1.00000
     15     -26.5722      1.00000
     16     -26.4796      1.00000
     17     -26.4517      1.00000
     18     -26.4124      1.00000
     19     -26.3213      1.00000
     20     -26.3211      1.00000
     21     -26.2947      1.00000
     22     -26.2924      1.00000
     23     -26.2785      1.00000
     24     -26.2769      1.00000
     25     -21.5201      1.00000
     26     -21.5059      1.00000
     27     -21.4909      1.00000
     28     -21.4613      1.00000
     29     -21.4513      1.00000
     30     -21.3939      1.00000
     31     -21.3842      1.00000
     32     -21.3702      1.00000
     33     -21.3498      1.00000
     34     -21.3413      1.00000
     35     -21.3021      1.00000
     36     -21.2752      1.00000
     37     -21.1476      1.00000
     38     -21.1362      1.00000
     39     -21.1261      1.00000
     40     -21.1178      1.00000
     41     -21.1093      1.00000
     42     -21.1038      1.00000
     43     -20.5686      1.00000
     44     -20.5313      1.00000
     45     -20.5300      1.00000
     46     -20.5164      1.00000
     47     -20.5142      1.00000
     48     -20.4935      1.00000
     49     -19.9820      1.00000
     50     -19.0522      1.00000
     51     -18.9605      1.00000
     52     -18.9576      1.00000
     53     -18.9412      1.00000
     54     -18.9231      1.00000
     55     -18.9035      1.00000
     56     -18.6067      1.00000
     57     -18.6014      1.00000
     58     -18.5760      1.00000
     59     -18.5689      1.00000
     60     -18.5631      1.00000
     61     -18.5569      1.00000
     62     -18.0707      1.00000
     63     -17.9589      1.00000
     64     -17.9574      1.00000
     65     -17.9385      1.00000
     66     -17.9212      1.00000
     67     -17.9029      1.00000
     68     -17.6388      1.00000
     69     -17.6300      1.00000
     70     -17.6155      1.00000
     71     -17.5971      1.00000
     72     -17.5864      1.00000
     73     -17.5810      1.00000
     74     -17.5272      1.00000
     75     -17.5199      1.00000
     76     -17.4975      1.00000
     77     -17.4723      1.00000
     78     -17.4639      1.00000
     79     -17.4355      1.00000
     80     -15.8331      1.00000
     81     -15.7978      1.00000
     82     -15.7907      1.00000
     83     -15.7821      1.00000
     84     -15.7257      1.00000
     85     -15.7181      1.00000
     86     -15.7088      1.00000
     87     -15.7057      1.00000
     88     -15.7045      1.00000
     89     -15.6835      1.00000
     90     -15.6741      1.00000
     91     -15.6545      1.00000
     92     -15.4830      1.00000
     93     -15.4435      1.00000
     94     -15.4312      1.00000
     95     -15.4101      1.00000
     96     -15.4062      1.00000
     97     -15.3999      1.00000
     98     -15.3937      1.00000
     99     -14.3537      1.00000
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    111     -14.0379      1.00000
    112     -13.9139      1.00000
    113     -13.9060      1.00000
    114     -13.8881      1.00000
    115     -13.8450      1.00000
    116     -13.8225      1.00000
    117     -13.3494      1.00000
    118     -13.3441      1.00000
    119     -13.3208      1.00000
    120     -13.2581      1.00000
    121     -13.2004      1.00000
    122     -13.1901      1.00000
    123     -13.1782      1.00000
    124     -13.1364      1.00000
    125     -13.1291      1.00000
    126     -13.1121      1.00000
    127     -13.0599      1.00000
    128     -13.0417      1.00000
    129     -12.7811      1.00000
    130     -12.3802      1.00000
    131     -12.3771      1.00000
    132     -12.3552      1.00000
    133     -12.3209      1.00000
    134     -12.3011      1.00000
    135     -11.9087      1.00000
    136     -11.4184      1.00000
    137     -11.4146      1.00000
    138     -11.4016      1.00000
    139     -11.3325      1.00000
    140     -11.3082      1.00000
    141     -11.2412      1.00000
    142     -11.1568      1.00000
    143     -11.1481      1.00000
    144     -11.1468      1.00000
    145     -11.1150      1.00000
    146     -11.0942      1.00000
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    148     -11.0241      1.00000
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    150     -10.9959      1.00000
    151     -10.9875      1.00000
    152     -10.9783      1.00000
    153     -10.9753      1.00000
    154     -10.9386      1.00000
    155     -10.9287      1.00000
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    158     -10.8029      1.00000
    159     -10.7447      1.00000
    160     -10.7368      1.00000
    161     -10.7346      1.00000
    162     -10.7085      1.00000
    163     -10.7046      1.00000
    164     -10.6802      1.00000
    165     -10.6573      1.00000
    166     -10.6425      1.00000
    167     -10.6333      1.00000
    168     -10.4670      1.00000
    169     -10.4654      1.00000
    170     -10.4479      1.00000
    171     -10.2333      1.00000
    172     -10.2294      1.00000
    173     -10.2133      1.00000
    174     -10.1998      1.00000
    175     -10.1861      1.00000
    176     -10.1683      1.00000
    177     -10.1451      1.00000
    178     -10.1344      1.00000
    179     -10.1302      1.00000
    180     -10.1222      1.00000
    181     -10.1212      1.00000
    182     -10.1017      1.00000
    183     -10.0792      1.00000
    184     -10.0767      1.00000
    185     -10.0615      1.00000
    186     -10.0419      1.00000
    187     -10.0378      1.00000
    188     -10.0354      1.00000
    189     -10.0085      1.00000
    190      -9.9830      1.00000
    191      -9.9590      1.00000
    192      -9.9522      1.00000
    193      -9.8942      1.00000
    194      -9.8921      1.00000
    195      -9.8470      1.00000
    196      -9.8278      1.00000
    197      -9.8229      1.00000
    198      -9.8156      1.00000
    199      -9.7333      1.00000
    200      -9.7060      1.00000
    201      -9.6989      1.00000
    202      -9.6492      1.00000
    203      -9.6201      1.00000
    204      -9.6074      1.00000
    205      -9.5544      1.00000
    206      -9.5467      1.00000
    207      -9.5403      1.00000
    208      -9.5401      1.00000
    209      -9.5326      1.00000
    210      -9.5212      1.00000
    211      -9.4976      1.00000
    212      -9.4946      1.00000
    213      -9.4861      1.00000
    214      -9.4819      1.00000
    215      -9.4747      1.00000
    216      -9.4555      1.00000
    217      -9.4533      1.00000
    218      -9.4477      1.00000
    219      -9.4323      1.00000
    220      -9.4267      1.00000
    221      -9.4207      1.00000
    222      -9.4127      1.00000
    223      -9.4016      1.00000
    224      -9.3969      1.00000
    225      -9.3935      1.00000
    226      -9.3838      1.00000
    227      -9.3527      1.00000
    228      -9.3509      1.00000
    229      -9.3202      1.00000
    230      -9.3168      1.00000
    231      -9.3008      1.00000
    232      -9.2990      1.00000
    233      -9.2921      1.00000
    234      -9.2742      1.00000
    235      -9.2506      1.00000
    236      -9.2493      1.00000
    237      -9.2177      1.00000
    238      -9.2156      1.00000
    239      -9.2142      1.00000
    240      -9.2045      1.00000
    241      -9.1621      1.00000
    242      -9.1503      1.00000
    243      -9.0812      1.00000
    244      -9.0795      1.00000
    245      -9.0449      1.00000
    246      -9.0246      1.00000
    247      -9.0224      1.00000
    248      -9.0145      1.00000
    249      -8.9020      1.00000
    250      -8.8992      1.00000
    251      -8.7067      1.00000
    252      -8.6024      1.00000
    253      -8.5983      1.00000
    254      -8.4275      1.00000
    255      -8.4266      1.00000
    256      -8.4106      1.00000
    257      -8.3802      1.00000
    258      -8.3426      1.00000
    259      -8.2584      1.00000
    260      -8.2524      1.00000
    261      -8.2484      1.00000
    262      -8.1843      1.00000
    263      -8.1750      1.00000
    264      -8.1081      1.00000
    265      -8.0913      1.00000
    266      -8.0486      1.00000
    267      -7.9967      1.00000
    268      -7.9395      1.00000
    269      -7.9126      1.00000
    270      -7.8895      1.00000
    271      -7.8546      1.00000
    272      -7.8497      1.00000
    273      -7.8236      1.00000
    274      -7.7152      1.00000
    275      -7.7003      1.00000
    276      -7.5404      1.00000
    277      -7.4786      1.00000
    278      -7.4754      1.00000
    279      -7.4245      1.00000
    280      -7.4131      1.00000
    281      -7.3137      1.00000
    282      -7.3035      1.00000
    283      -7.2894      1.00000
    284      -7.2271      1.00000
    285      -7.2109      1.00000
    286      -7.2057      1.00000
    287      -7.1855      1.00000
    288      -7.1451      1.00000
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    290      -7.1030      1.00000
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    292      -7.0878      1.00000
    293      -7.0713      1.00000
    294      -7.0621      1.00000
    295      -7.0568      1.00000
    296      -6.9722      1.00000
    297      -6.9703      1.00000
    298      -6.9655      1.00000
    299      -6.9628      1.00000
    300      -6.9088      1.00000
    301      -6.8957      1.00000
    302      -6.7978      1.00000
    303      -6.7973      1.00000
    304      -6.7841      1.00000
    305      -6.7734      1.00000
    306      -6.7034      1.00000
    307      -6.6875      1.00000
    308      -6.6865      1.00000
    309      -6.5870      1.00000
    310      -6.5848      1.00000
    311      -6.5542      1.00000
    312      -6.4591      1.00000
    313      -6.4584      1.00000
    314      -6.4423      1.00000
    315      -6.2273      1.00000
    316      -6.1583      1.00000
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    318      -6.0750      1.00000
    319      -6.0259      1.00000
    320      -6.0191      1.00000
    321      -5.9818      1.00000
    322      -5.9572      1.00000
    323      -5.9406      1.00000
    324      -5.9044      1.00000
    325      -5.7447      1.00000
    326      -5.7390      1.00000
    327      -5.7301      1.00000
    328      -5.6199      1.00000
    329      -5.6186      1.00000
    330      -5.6063      1.00000
    331      -5.5698      1.00000
    332      -5.5015      1.00000
    333      -5.2485      1.00000
    334      -5.2454      1.00000
    335      -5.2174      1.00000
    336      -5.2026      1.00000
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    338      -5.1527      1.00000
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    340      -5.1358      1.00000
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    342      -5.1254      1.00000
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    348      -5.0780      1.00000
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    350      -5.0557      1.00000
    351      -4.6816      1.00000
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    354      -4.5445      1.00000
    355      -4.5402      1.00000
    356      -4.5237      1.00000
    357      -4.5018      1.00000
    358      -4.4472      1.00000
    359      -4.4432      1.00000
    360      -4.4308      1.00000
    361      -4.2005      1.00000
    362      -4.1878      1.00000
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    364      -4.1145      1.00000
    365      -4.1027      1.00000
    366      -4.0995      1.00000
    367      -3.6496      1.00000
    368      -3.6247      0.98895
    369      -3.5826      0.01085
    370      -3.5739      0.00020
    371      -1.5722      0.00000
    372      -1.5407      0.00000
    373      -1.5297      0.00000
    374      -1.3926      0.00000
    375      -1.3607      0.00000
    376      -1.3493      0.00000
    377      -1.2819      0.00000
    378      -1.2758      0.00000
    379      -1.2698      0.00000
    380      -1.1489      0.00000
    381      -1.1349      0.00000
    382      -1.1290      0.00000
    383      -0.2578      0.00000
    384      -0.1450      0.00000
    385      -0.1388      0.00000
    386      -0.1096      0.00000
    387      -0.1011      0.00000
    388      -0.0951      0.00000
    389      -0.0136      0.00000
    390      -0.0011      0.00000
    391       0.0217      0.00000
    392       0.0335      0.00000
    393       0.0976      0.00000
    394       0.1243      0.00000
    395       0.1300      0.00000
    396       0.3051      0.00000
    397       0.3160      0.00000
    398       0.3194      0.00000
    399       0.3851      0.00000
    400       0.4117      0.00000
    401       0.4145      0.00000
    402       0.5051      0.00000
    403       0.7771      0.00000
    404       0.7819      0.00000
    405       0.7987      0.00000
    406       0.8110      0.00000
    407       0.9071      0.00000
    408       0.9089      0.00000
    409       0.9890      0.00000
    410       1.0729      0.00000
    411       1.0740      0.00000
    412       1.0879      0.00000
    413       1.0929      0.00000
    414       1.1383      0.00000
    415       1.1443      0.00000
    416       1.1534      0.00000
    417       1.1597      0.00000
    418       1.1723      0.00000
    419       1.2569      0.00000
    420       1.2645      0.00000
    421       1.2681      0.00000
    422       1.2848      0.00000
    423       1.3121      0.00000
    424       1.3250      0.00000
    425       1.4068      0.00000
    426       1.4342      0.00000
    427       1.5802      0.00000
    428       1.6310      0.00000
    429       1.6431      0.00000
    430       1.6923      0.00000
    431       1.7365      0.00000
    432       1.7463      0.00000
    433       1.7539      0.00000
    434       1.7900      0.00000
    435       1.8186      0.00000
    436       1.8193      0.00000
    437       1.8747      0.00000
    438       1.9605      0.00000
    439       1.9642      0.00000
    440       1.9877      0.00000
    441       1.9912      0.00000
    442       2.0014      0.00000
    443       2.0127      0.00000
    444       2.0172      0.00000
    445       2.0293      0.00000
    446       2.1168      0.00000
    447       2.1222      0.00000
    448       2.1759      0.00000
    449       2.1835      0.00000
    450       2.1856      0.00000
    451       2.1996      0.00000
    452       2.2091      0.00000
    453       2.2213      0.00000
    454       2.2440      0.00000
    455       2.3107      0.00000
    456       2.3172      0.00000
    457       2.3451      0.00000
    458       2.3792      0.00000
    459       2.3955      0.00000
    460       2.5065      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
-14.379  -0.000  -0.005   0.002  -0.008 -14.488  -0.000  -0.005
 -0.000 -14.389   0.005   0.006  -0.002  -0.000 -14.497   0.005
 -0.005   0.005 -14.377   0.007  -0.004  -0.005   0.005 -14.486
  0.002   0.006   0.007 -14.379  -0.000   0.002   0.005   0.007
 -0.008  -0.002  -0.004  -0.000 -14.372  -0.007  -0.002  -0.004
-14.488  -0.000  -0.005   0.002  -0.007 -14.536  -0.000  -0.004
 -0.000 -14.497   0.005   0.005  -0.002  -0.000 -14.545   0.005
 -0.005   0.005 -14.486   0.007  -0.004  -0.004   0.005 -14.534
  0.002   0.005   0.007 -14.488  -0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.004  -0.000 -14.481  -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  -0.004  -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  -0.001  -0.004  -0.003   0.000   0.000  -0.001  -0.003
  0.002   0.000   0.002   0.002  -0.003   0.002   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.379  -0.000  -0.005   0.002  -0.008 -14.488  -0.000  -0.005
 -0.000 -14.389   0.005   0.006  -0.002  -0.000 -14.497   0.005
 -0.005   0.005 -14.377   0.007  -0.004  -0.005   0.005 -14.486
  0.002   0.006   0.007 -14.379  -0.000   0.002   0.005   0.007
 -0.008  -0.002  -0.004  -0.000 -14.372  -0.007  -0.002  -0.004
-14.488  -0.000  -0.005   0.002  -0.007 -14.536  -0.000  -0.004
 -0.000 -14.497   0.005   0.005  -0.002  -0.000 -14.545   0.005
 -0.005   0.005 -14.486   0.007  -0.004  -0.004   0.005 -14.534
  0.002   0.005   0.007 -14.488  -0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.004  -0.000 -14.481  -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  -0.004  -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  -0.001  -0.004  -0.003   0.000   0.000  -0.001  -0.003
  0.002   0.000   0.002   0.002  -0.003   0.002   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.998  -0.205  -0.046   0.788  -0.891  -2.031   0.174   0.076  -0.801   0.831  -0.371   0.062  -0.130   0.079   0.772   0.031
 -0.205   3.069   0.435   0.207   0.899   0.174  -1.081  -0.412  -0.221  -0.879  -0.172   0.030   0.432  -0.068   0.077  -0.077
 -0.046   0.435   5.311   0.792  -0.025   0.076  -0.412  -3.258  -0.752   0.048   0.192  -0.032  -0.001  -0.948  -0.002  -0.003
  0.788   0.207   0.792   3.439  -0.110  -0.801  -0.221  -0.752  -1.467   0.079  -0.253   0.040   0.076  -0.142   0.567  -0.013
 -0.891   0.899  -0.025  -0.110   4.803   0.831  -0.880   0.049   0.080  -2.782  -0.278   0.048   0.838   0.068  -0.016  -0.157
 -2.031   0.174   0.076  -0.801   0.831   2.060  -0.144  -0.106   0.813  -0.772   0.375  -0.078   0.119  -0.078  -0.747  -0.030
  0.174  -1.081  -0.412  -0.221  -0.880  -0.144   1.089   0.390   0.236   0.859   0.173  -0.037  -0.416   0.063  -0.075   0.086
  0.076  -0.412  -3.258  -0.752   0.049  -0.106   0.390   3.201   0.713  -0.072  -0.195   0.040   0.004   0.909   0.006   0.001
 -0.801  -0.221  -0.752  -1.467   0.080   0.813   0.236   0.713   1.492  -0.050   0.256  -0.051  -0.075   0.133  -0.549   0.014
  0.831  -0.879   0.048   0.079  -2.782  -0.772   0.859  -0.072  -0.050   2.758   0.281  -0.060  -0.803  -0.067   0.010   0.170
 -0.371  -0.172   0.192  -0.253  -0.278   0.375   0.173  -0.195   0.256   0.281   2.837  -0.794   0.020   0.016   0.053  -0.011
  0.062   0.030  -0.032   0.040   0.048  -0.078  -0.037   0.040  -0.051  -0.060  -0.794   0.246  -0.020  -0.015  -0.040   0.005
 -0.130   0.432  -0.001   0.076   0.838   0.119  -0.416   0.004  -0.075  -0.803   0.020  -0.020   0.419   0.021   0.045  -0.087
  0.079  -0.068  -0.948  -0.142   0.068  -0.078   0.063   0.909   0.133  -0.067   0.016  -0.015   0.021   0.413   0.030  -0.004
  0.772   0.077  -0.002   0.567  -0.016  -0.747  -0.075   0.006  -0.549   0.010   0.053  -0.040   0.045   0.030   0.488  -0.009
  0.031  -0.077  -0.003  -0.013  -0.157  -0.030   0.086   0.001   0.014   0.170  -0.011   0.005  -0.087  -0.004  -0.009   0.020
 -0.013   0.017   0.178   0.033  -0.012   0.015  -0.016  -0.193  -0.033   0.013  -0.009   0.004  -0.004  -0.086  -0.006   0.001
 -0.135  -0.013  -0.005  -0.100   0.011   0.152   0.015   0.003   0.112  -0.008  -0.026   0.010  -0.009  -0.006  -0.101   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        0.481   0.525   9.854  10.860
  2        0.481   0.523   9.854  10.858
  3        0.479   0.520   9.853  10.853
  4        0.479   0.520   9.853  10.852
  5        0.481   0.526   9.854  10.862
  6        0.481   0.525   9.854  10.860
  7        0.373   0.368   9.865  10.606
  8        0.384   0.398   9.875  10.657
  9        0.365   0.364   9.297  10.026
 10        0.427   0.534   9.016   9.978
 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        0.630   0.048   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        0.630   0.048   0.000   0.678
 27        0.634   0.047   0.000   0.681
 28        0.628   0.047   0.000   0.675
 29        0.626   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        0.633   0.046   0.000   0.679
 36        0.640   0.044   0.000   0.683
 37        0.641   0.043   0.000   0.684
 38        0.640   0.044   0.000   0.684
 39        0.868   1.802   0.000   2.670
 40        0.868   1.801   0.000   2.670
 41        0.867   1.803   0.000   2.671
 42        0.867   1.798   0.000   2.664
 43        0.868   1.800   0.000   2.667
 44        0.868   1.800   0.000   2.668
 45        0.867   1.800   0.000   2.667
 46        0.869   1.803   0.000   2.672
 47        0.868   1.800   0.000   2.668
 48        0.868   1.800   0.000   2.668
 49        0.868   1.800   0.000   2.667
 50        0.868   1.800   0.000   2.668
 51        0.866   1.796   0.000   2.662
 52        0.868   1.800   0.000   2.667
 53        0.867   1.804   0.000   2.671
 54        0.867   1.798   0.000   2.664
 55        0.867   1.803   0.000   2.670
 56        0.867   1.797   0.000   2.664
 57        0.869   1.802   0.000   2.671
 58        0.868   1.802   0.000   2.670
 59        0.868   1.800   0.000   2.667
 60        0.868   1.800   0.000   2.667
 61        0.867   1.799   0.000   2.667
 62        0.869   1.802   0.000   2.671
 63        0.863   1.799   0.000   2.662
 64        0.863   1.799   0.000   2.661
 65        0.862   1.800   0.000   2.661
 66        0.861   1.796   0.000   2.657
 67        0.862   1.797   0.000   2.659
 68        0.862   1.798   0.000   2.660
 69        0.862   1.796   0.000   2.658
 70        0.863   1.801   0.000   2.664
 71        0.862   1.797   0.000   2.660
 72        0.862   1.798   0.000   2.660
 73        0.862   1.797   0.000   2.659
 74        0.862   1.798   0.000   2.660
 75        0.861   1.793   0.000   2.654
 76        0.862   1.798   0.000   2.661
 77        0.862   1.800   0.000   2.661
 78        0.862   1.796   0.000   2.658
 79        0.862   1.799   0.000   2.660
 80        0.861   1.794   0.000   2.655
 81        0.863   1.799   0.000   2.662
 82        0.863   1.799   0.000   2.662
 83        0.862   1.797   0.000   2.659
 84        0.862   1.797   0.000   2.659
 85        0.862   1.796   0.000   2.658
 86        0.863   1.800   0.000   2.663
 87        0.852   1.736   0.000   2.587
 88        0.852   1.736   0.000   2.587
 89        0.851   1.738   0.000   2.589
 90        0.851   1.734   0.000   2.584
 91        0.851   1.735   0.000   2.586
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.586
 94        0.852   1.737   0.000   2.589
 95        0.851   1.735   0.000   2.586
 96        0.851   1.735   0.000   2.586
 97        0.851   1.735   0.000   2.586
 98        0.851   1.735   0.000   2.586
 99        0.850   1.733   0.000   2.583
100        0.851   1.735   0.000   2.586
101        0.851   1.738   0.000   2.589
102        0.851   1.734   0.000   2.585
103        0.851   1.737   0.000   2.589
104        0.850   1.732   0.000   2.582
105        0.852   1.736   0.000   2.588
106        0.852   1.736   0.000   2.587
107        0.851   1.735   0.000   2.586
108        0.851   1.734   0.000   2.586
109        0.851   1.735   0.000   2.586
110        0.852   1.737   0.000   2.589
111        0.841   1.807   0.000   2.648
112        1.243   2.628   0.000   3.871
113        1.243   2.629   0.000   3.872
114        1.244   2.613   0.000   3.857
115        1.243   2.615   0.000   3.858
116        1.243   2.625   0.000   3.868
117        1.243   2.626   0.000   3.869
118        1.242   2.629   0.000   3.871
119        1.243   2.630   0.000   3.873
120        1.243   2.628   0.000   3.871
121        1.243   2.629   0.000   3.872
122        1.243   2.625   0.000   3.868
123        1.243   2.626   0.000   3.869
124        1.241   2.626   0.000   3.867
125        1.243   2.627   0.000   3.870
126        1.244   2.613   0.000   3.857
127        1.243   2.615   0.000   3.859
128        1.243   2.614   0.000   3.857
129        1.244   2.617   0.000   3.861
130        1.243   2.629   0.000   3.872
131        1.243   2.630   0.000   3.873
132        1.243   2.627   0.000   3.870
133        1.243   2.628   0.000   3.871
134        1.242   2.628   0.000   3.870
135        1.243   2.629   0.000   3.872
136        1.258   2.550   0.000   3.808
137        1.258   2.553   0.000   3.811
138        1.256   2.546   0.000   3.803
139        1.257   2.558   0.000   3.815
140        1.260   2.546   0.000   3.805
141        1.260   2.548   0.000   3.808
142        1.258   2.550   0.000   3.808
143        1.258   2.553   0.000   3.811
144        1.258   2.540   0.000   3.799
145        1.258   2.555   0.000   3.813
146        1.256   2.546   0.000   3.803
147        1.257   2.558   0.000   3.815
148        1.594   3.532   0.000   5.126
149        1.594   3.532   0.000   5.126
150        1.594   3.532   0.000   5.126
151        1.594   3.532   0.000   5.126
152        1.594   3.532   0.000   5.126
153        1.594   3.532   0.000   5.126
154        1.560   3.585   0.000   5.146
155        1.560   3.586   0.000   5.146
156        1.560   3.587   0.000   5.147
157        1.560   3.583   0.000   5.143
158        1.560   3.585   0.000   5.145
159        1.560   3.585   0.000   5.145
160        1.560   3.586   0.000   5.146
161        1.560   3.586   0.000   5.146
162        1.560   3.586   0.000   5.146
163        1.560   3.582   0.000   5.141
164        1.560   3.587   0.000   5.147
165        1.560   3.583   0.000   5.143
166        1.596   3.183   0.000   4.779
------------------------------------------------
tot      159.653 296.919  97.177 553.748
 


 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   0.009   0.009
 10       -0.010  -0.017   0.669   0.642
 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        0.001   0.000   0.000   0.001
 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        0.001   0.001   0.000   0.002
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 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        0.001   0.002   0.000   0.003
 47        0.000   0.000   0.000   0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 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        0.001   0.002   0.000   0.003
 55       -0.000   0.000   0.000   0.000
 56        0.001   0.002   0.000   0.003
 57        0.000   0.000   0.000   0.000
 58        0.000  -0.000   0.000  -0.000
 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        0.001   0.002   0.000   0.003
 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   0.001   0.000   0.001
 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   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000   0.001   0.000   0.001
 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        0.000   0.000   0.000   0.000
111        0.001   0.008   0.000   0.008
112        0.000   0.000   0.000   0.000
113       -0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.001
115        0.010   0.037   0.000   0.048
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   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.001   0.000   0.002
126        0.000   0.000   0.000   0.001
127        0.010   0.037   0.000   0.047
128        0.000   0.000   0.000   0.000
129        0.012   0.043   0.000   0.055
130        0.000   0.000   0.000   0.000
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        0.000   0.000   0.000   0.000
135        0.000   0.001   0.000   0.001
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        0.001  -0.002   0.000  -0.001
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145        0.001  -0.002   0.000  -0.000
146        0.000  -0.000   0.000  -0.000
147        0.001  -0.002   0.000  -0.001
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        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.000   0.000   0.000
165       -0.000  -0.000   0.000  -0.000
166        0.012   0.911   0.000   0.923
------------------------------------------------
tot        0.046   1.038   0.679   1.763
 
    FORLOC:  cpu time    0.3141: real time    0.3153
    FORNL :  cpu time   10.6230: real time   10.6500
    STRESS:  cpu time   13.5656: real time   13.5911
    FORCOR:  cpu time    1.6656: real time    1.6679
    OFIELD:  cpu time    0.0037: real time    0.0041

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

         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)  -10.35956

 E6    (eV) :    -7.0717
 E8    (eV) :    -3.2879
 % E8        : 31.74
    FORVDW:  cpu time    0.9797: real time    1.0627

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   385.20821   385.20821   385.20821
  Ewald   23258.41197 24488.15487 25395.24897   285.19452   468.90583  1751.80568
  Hartree 36446.99230 37611.42626 38350.37738   146.09558   487.75520  1645.06614
  E(xc)   -3209.32032 -3209.31726 -3208.66952     0.60757    -0.18492     0.12305
  Local  -67992.36332-70385.12195-72016.22097  -418.93594  -959.00630 -3391.72975
  n-local  -911.18565  -910.93346  -910.27114     0.29516     0.17059     0.60577
  augment   485.49328   487.13971   486.78329     0.67260    -0.38935     0.75750
  Kinetic 11536.41669 11535.21121 11517.13024   -15.25942     3.18341    -5.46538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.76729    -4.89912    -4.86505    -0.00582    -0.00287    -0.09128
  -------------------------------------------------------------------------------------
  Total      -5.11413    -3.13154    -5.27858    -1.33574     0.43158     1.07174
  in kB      -1.06563    -0.65252    -1.09990    -0.27833     0.08993     0.22332
  external pressure =       -0.94 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
 -----------------------------------------------------------------------------------------------
   0.768E+03 0.443E+03 0.300E+03   -.770E+03 -.444E+03 -.301E+03   0.121E+01 0.919E+00 0.614E+00
   -.803E+03 -.453E+03 -.316E+03   0.804E+03 0.454E+03 0.317E+03   -.141E+01 -.806E+00 -.522E+00
   -.157E+02 -.889E+03 0.319E+03   0.159E+02 0.891E+03 -.320E+03   -.250E+00 -.170E+01 0.752E+00
   0.958E+01 0.920E+03 -.326E+03   -.971E+01 -.922E+03 0.327E+03   0.132E+00 0.177E+01 -.701E+00
   0.718E+01 0.951E+01 -.935E+03   -.701E+01 -.965E+01 0.937E+03   -.169E+00 0.140E+00 -.156E+01
   -.796E+01 -.597E+00 0.974E+03   0.800E+01 0.622E+00 -.976E+03   -.454E-01 -.253E-01 0.165E+01
   -.414E+02 0.201E+02 0.185E+02   0.410E+02 -.199E+02 -.183E+02   0.383E+00 -.184E+00 -.161E+00
   -.204E+02 0.235E+02 0.424E+01   0.198E+02 -.232E+02 -.397E+01   0.611E+00 -.307E+00 -.278E+00
   -.905E+03 0.524E+03 0.371E+03   0.903E+03 -.523E+03 -.370E+03   0.216E+01 -.139E+01 -.828E+00
   0.635E+03 -.334E+03 -.274E+03   -.639E+03 0.336E+03 0.276E+03   0.410E+01 -.162E+01 -.188E+01
   0.795E+02 0.679E+02 0.224E+02   -.825E+02 -.730E+02 -.223E+02   0.302E+01 0.510E+01 -.293E-01
   -.798E+02 -.695E+02 -.233E+02   0.828E+02 0.746E+02 0.232E+02   -.302E+01 -.510E+01 0.185E-01
   -.755E+02 0.438E+02 0.722E+02   0.786E+02 -.456E+02 -.768E+02   -.309E+01 0.177E+01 0.462E+01
   0.837E+02 -.382E+02 -.530E+02   -.868E+02 0.400E+02 0.577E+02   0.305E+01 -.175E+01 -.473E+01
   -.218E+02 -.103E+03 0.244E+02   0.247E+02 0.108E+03 -.245E+02   -.293E+01 -.515E+01 0.883E-01
   0.225E+02 0.103E+03 -.249E+02   -.254E+02 -.108E+03 0.250E+02   0.293E+01 0.514E+01 -.953E-01
   0.233E+02 -.115E+02 -.102E+03   -.262E+02 0.132E+02 0.106E+03   0.296E+01 -.170E+01 -.483E+01
   -.194E+02 0.113E+02 0.108E+03   0.224E+02 -.130E+02 -.113E+03   -.294E+01 0.170E+01 0.484E+01
   -.208E+02 -.119E+02 -.104E+03   0.237E+02 0.136E+02 0.109E+03   -.293E+01 -.168E+01 -.486E+01
   0.213E+02 0.121E+02 0.106E+03   -.243E+02 -.138E+02 -.110E+03   0.293E+01 0.167E+01 0.486E+01
   -.136E+01 -.913E+02 0.577E+02   0.141E+01 0.948E+02 -.625E+02   -.537E-01 -.352E+01 0.476E+01
   0.207E+01 0.915E+02 -.582E+02   -.213E+01 -.950E+02 0.629E+02   0.588E-01 0.352E+01 -.476E+01
   0.215E+02 -.102E+03 0.223E+02   -.244E+02 0.107E+03 -.223E+02   0.288E+01 -.517E+01 0.398E-01
   -.187E+02 0.105E+03 -.253E+02   0.215E+02 -.110E+03 0.254E+02   -.285E+01 0.518E+01 -.618E-01
   -.109E+03 0.245E+02 0.173E+02   0.115E+03 -.247E+02 -.174E+02   -.583E+01 0.192E+00 0.162E+00
   0.959E+02 -.305E+02 -.336E+02   -.102E+03 0.306E+02 0.337E+02   0.589E+01 -.109E+00 -.108E+00
   -.745E+02 0.826E+02 0.168E+02   0.775E+02 -.875E+02 -.169E+02   -.301E+01 0.499E+01 0.102E+00
   0.802E+02 -.674E+02 -.257E+02   -.832E+02 0.725E+02 0.257E+02   0.293E+01 -.511E+01 -.725E-02
   0.167E+01 0.235E+02 -.104E+03   -.174E+01 -.270E+02 0.109E+03   0.658E-01 0.342E+01 -.484E+01
   -.641E+00 -.243E+02 0.105E+03   0.696E+00 0.278E+02 -.110E+03   -.537E-01 -.342E+01 0.484E+01
   0.788E+02 0.448E+02 0.574E+02   -.819E+02 -.466E+02 -.622E+02   0.303E+01 0.172E+01 0.479E+01
   -.795E+02 -.453E+02 -.584E+02   0.825E+02 0.470E+02 0.632E+02   -.303E+01 -.172E+01 -.479E+01
   0.982E+02 0.311E+02 0.201E+02   -.104E+03 -.311E+02 -.200E+02   0.592E+01 -.501E-02 -.113E-01
   -.102E+03 -.356E+02 -.252E+02   0.108E+03 0.356E+02 0.252E+02   -.592E+01 -.137E-01 0.562E-02
   0.569E+02 -.224E+02 -.265E+02   -.579E+02 0.175E+02 0.288E+02   0.103E+01 0.496E+01 -.230E+01
   0.658E+02 -.601E+02 0.178E+02   -.703E+02 0.618E+02 -.205E+02   0.451E+01 -.167E+01 0.271E+01
   -.201E+02 -.626E+02 0.419E+02   0.243E+02 0.623E+02 -.454E+02   -.424E+01 0.362E+00 0.347E+01
   0.213E+02 -.777E+02 -.297E+02   -.201E+02 0.813E+02 0.336E+02   -.116E+01 -.363E+01 -.398E+01
   0.236E+03 -.182E+02 0.148E+03   -.238E+03 0.204E+02 -.150E+03   0.251E+01 -.220E+01 0.235E+01
   -.241E+03 0.168E+02 -.152E+03   0.244E+03 -.190E+02 0.154E+03   -.252E+01 0.220E+01 -.241E+01
   -.247E+03 0.146E+03 -.280E+02   0.250E+03 -.147E+03 0.307E+02   -.219E+01 0.125E+01 -.276E+01
   0.240E+03 -.125E+03 0.756E+02   -.242E+03 0.126E+03 -.784E+02   0.245E+01 -.141E+01 0.277E+01
   0.127E+03 -.201E+03 0.151E+03   -.130E+03 0.202E+03 -.153E+03   0.314E+01 -.109E+01 0.232E+01
   -.130E+03 0.203E+03 -.154E+03   0.133E+03 -.204E+03 0.156E+03   -.315E+01 0.109E+01 -.238E+01
   -.133E+03 0.823E+02 -.220E+03   0.136E+03 -.840E+02 0.222E+03   -.310E+01 0.176E+01 -.175E+01
   0.134E+03 -.734E+02 0.249E+03   -.137E+03 0.753E+02 -.251E+03   0.317E+01 -.182E+01 0.177E+01
   0.130E+03 0.752E+02 -.236E+03   -.133E+03 -.770E+02 0.238E+03   0.317E+01 0.179E+01 -.179E+01
   -.134E+03 -.746E+02 0.242E+03   0.138E+03 0.765E+02 -.243E+03   -.318E+01 -.184E+01 0.182E+01
   -.316E+01 -.275E+03 -.599E+02   0.317E+01 0.278E+03 0.628E+02   -.147E-01 -.289E+01 -.283E+01
   0.354E+01 0.279E+03 0.630E+02   -.360E+01 -.282E+03 -.659E+02   0.607E-01 0.293E+01 0.286E+01
   -.136E+03 -.186E+03 0.149E+03   0.139E+03 0.187E+03 -.151E+03   -.307E+01 -.101E+01 0.225E+01
   0.137E+03 0.207E+03 -.156E+03   -.140E+03 -.208E+03 0.159E+03   0.315E+01 0.101E+01 -.230E+01
   -.142E+03 0.206E+03 0.144E+03   0.141E+03 -.209E+03 -.146E+03   0.809E+00 0.296E+01 0.214E+01
   0.925E+02 -.208E+03 -.164E+03   -.919E+02 0.211E+03 0.166E+03   -.649E+00 -.317E+01 -.227E+01
   -.248E+03 0.194E+02 0.145E+03   0.250E+03 -.172E+02 -.147E+03   -.220E+01 -.216E+01 0.211E+01
   0.242E+03 0.222E+02 -.156E+03   -.244E+03 -.243E+02 0.158E+03   0.250E+01 0.212E+01 -.228E+01
   0.101E+01 -.152E+03 -.233E+03   -.968E+00 0.156E+03 0.235E+03   -.371E-01 -.366E+01 -.181E+01
   0.800E-01 0.155E+03 0.240E+03   -.163E+00 -.158E+03 -.242E+03   0.841E-01 0.369E+01 0.185E+01
   0.237E+03 0.136E+03 -.622E+02   -.240E+03 -.137E+03 0.650E+02   0.252E+01 0.142E+01 -.283E+01
   -.244E+03 -.137E+03 0.637E+02   0.246E+03 0.138E+03 -.666E+02   -.253E+01 -.147E+01 0.285E+01
   0.911E+02 0.210E+03 0.144E+03   -.904E+02 -.213E+03 -.146E+03   -.615E+00 0.317E+01 0.230E+01
   -.117E+03 -.216E+03 -.158E+03   0.116E+03 0.219E+03 0.160E+03   0.650E+00 -.324E+01 -.235E+01
   0.212E+03 0.139E+03 0.742E+02   -.214E+03 -.142E+03 -.742E+02   0.194E+01 0.319E+01 0.954E-02
   -.214E+03 -.143E+03 -.780E+02   0.216E+03 0.146E+03 0.781E+02   -.194E+01 -.315E+01 -.239E-01
   -.208E+03 0.123E+03 0.150E+03   0.210E+03 -.123E+03 -.152E+03   -.138E+01 0.788E+00 0.235E+01
   0.220E+03 -.104E+03 -.886E+02   -.222E+03 0.105E+03 0.914E+02   0.173E+01 -.995E+00 -.274E+01
   -.221E+02 -.256E+03 0.795E+02   0.239E+02 0.259E+03 -.795E+02   -.181E+01 -.324E+01 0.853E-01
   0.221E+02 0.256E+03 -.823E+02   -.238E+02 -.259E+03 0.824E+02   0.177E+01 0.322E+01 -.973E-01
   0.244E+02 -.729E+01 -.249E+03   -.262E+02 0.834E+01 0.252E+03   0.184E+01 -.105E+01 -.294E+01
   -.148E+02 0.107E+02 0.280E+03   0.166E+02 -.117E+02 -.283E+03   -.180E+01 0.103E+01 0.302E+01
   -.192E+02 -.108E+02 -.265E+03   0.210E+02 0.118E+02 0.268E+03   -.180E+01 -.102E+01 -.305E+01
   0.183E+02 0.111E+02 0.269E+03   -.201E+02 -.121E+02 -.272E+03   0.176E+01 0.101E+01 0.303E+01
   -.303E+01 -.245E+03 0.111E+03   0.307E+01 0.247E+03 -.114E+03   -.421E-01 -.223E+01 0.296E+01
   0.517E+01 0.247E+03 -.110E+03   -.521E+01 -.249E+03 0.113E+03   0.365E-01 0.224E+01 -.291E+01
   0.189E+02 -.245E+03 0.739E+02   -.206E+02 0.248E+03 -.739E+02   0.176E+01 -.310E+01 0.478E-04
   -.116E+02 0.264E+03 -.851E+02   0.133E+02 -.267E+03 0.851E+02   -.171E+01 0.316E+01 -.517E-01
   -.261E+03 0.920E+02 0.630E+02   0.264E+03 -.919E+02 -.630E+02   -.283E+01 -.498E-01 -.268E-01
   0.211E+03 -.107E+03 -.104E+03   -.215E+03 0.107E+03 0.104E+03   0.339E+01 -.364E-01 -.456E-01
   -.206E+03 0.179E+03 0.639E+02   0.208E+03 -.182E+03 -.638E+02   -.132E+01 0.248E+01 -.537E-01
   0.215E+03 -.134E+03 -.852E+02   -.217E+03 0.137E+03 0.852E+02   0.172E+01 -.300E+01 -.385E-02
   0.447E+01 0.208E+02 -.263E+03   -.452E+01 -.229E+02 0.266E+03   0.437E-01 0.211E+01 -.308E+01
   -.141E+01 -.215E+02 0.268E+03   0.146E+01 0.236E+02 -.271E+03   -.431E-01 -.207E+01 0.307E+01
   0.211E+03 0.120E+03 0.109E+03   -.213E+03 -.121E+03 -.112E+03   0.190E+01 0.108E+01 0.295E+01
   -.215E+03 -.122E+03 -.110E+03   0.217E+03 0.123E+03 0.113E+03   -.191E+01 -.108E+01 -.291E+01
   0.219E+03 0.103E+03 0.661E+02   -.222E+03 -.103E+03 -.661E+02   0.362E+01 -.240E-01 -.345E-01
   -.241E+03 -.118E+03 -.860E+02   0.244E+03 0.118E+03 0.860E+02   -.366E+01 -.455E-01 -.144E-01
   0.614E+02 0.551E+02 0.138E+02   -.555E+02 -.560E+02 -.978E+01   -.594E+01 0.869E+00 -.400E+01
   -.619E+02 -.580E+02 -.172E+02   0.560E+02 0.589E+02 0.132E+02   0.589E+01 -.841E+00 0.401E+01
   -.548E+02 0.357E+02 0.748E+02   0.489E+02 -.323E+02 -.768E+02   0.596E+01 -.339E+01 0.206E+01
   0.693E+02 -.281E+02 -.301E+02   -.634E+02 0.248E+02 0.323E+02   -.591E+01 0.338E+01 -.214E+01
   -.216E+02 -.836E+02 0.153E+02   0.253E+02 0.790E+02 -.113E+02   -.373E+01 0.467E+01 -.404E+01
   0.214E+02 0.814E+02 -.184E+02   -.251E+02 -.768E+02 0.144E+02   0.368E+01 -.464E+01 0.406E+01
   0.268E+02 -.864E+01 -.633E+02   -.306E+02 0.108E+02 0.576E+02   0.377E+01 -.214E+01 0.575E+01
   -.137E+02 0.126E+02 0.100E+03   0.174E+02 -.147E+02 -.942E+02   -.373E+01 0.212E+01 -.580E+01
   -.207E+02 -.120E+02 -.819E+02   0.244E+02 0.141E+02 0.762E+02   -.375E+01 -.213E+01 0.577E+01
   0.194E+02 0.112E+02 0.837E+02   -.231E+02 -.133E+02 -.780E+02   0.371E+01 0.215E+01 -.575E+01
   0.536E+00 -.710E+02 0.518E+02   -.636E+00 0.642E+02 -.541E+02   0.987E-01 0.686E+01 0.224E+01
   0.257E+01 0.706E+02 -.496E+02   -.242E+01 -.638E+02 0.518E+02   -.148E+00 -.683E+01 -.222E+01
   0.235E+02 -.721E+02 0.105E+02   -.273E+02 0.675E+02 -.656E+01   0.381E+01 0.461E+01 -.398E+01
   -.138E+02 0.919E+02 -.235E+02   0.176E+02 -.873E+02 0.195E+02   -.378E+01 -.469E+01 0.398E+01
   -.987E+02 0.107E+02 0.307E+01   0.964E+02 -.525E+01 0.900E+00   0.226E+01 -.549E+01 -.400E+01
   0.665E+02 -.290E+02 -.342E+02   -.643E+02 0.235E+02 0.302E+02   -.217E+01 0.551E+01 0.398E+01
   -.555E+02 0.760E+02 0.723E+01   0.496E+02 -.767E+02 -.335E+01   0.595E+01 0.663E+00 -.391E+01
   0.659E+02 -.502E+02 -.228E+02   -.601E+02 0.509E+02 0.189E+02   -.590E+01 -.780E+00 0.391E+01
   0.322E+01 0.218E+02 -.803E+02   -.327E+01 -.261E+02 0.746E+02   0.583E-01 0.428E+01 0.580E+01
   0.174E+00 -.226E+02 0.833E+02   -.729E-01 0.268E+02 -.775E+02   -.101E+00 -.425E+01 -.578E+01
   0.606E+02 0.342E+02 0.504E+02   -.546E+02 -.308E+02 -.525E+02   -.597E+01 -.340E+01 0.218E+01
   -.624E+02 -.354E+02 -.494E+02   0.565E+02 0.320E+02 0.516E+02   0.593E+01 0.342E+01 -.216E+01
   0.678E+02 0.146E+02 0.269E+01   -.656E+02 -.914E+01 0.131E+01   -.221E+01 -.555E+01 -.402E+01
   -.930E+02 -.323E+02 -.278E+02   0.907E+02 0.268E+02 0.238E+02   0.228E+01 0.555E+01 0.401E+01
   0.123E+03 -.221E+03 0.345E+01   -.123E+03 0.221E+03 -.322E+01   0.204E+00 0.419E+00 -.242E+00
   0.313E+03 0.413E+02 0.174E+03   -.322E+03 -.657E+02 -.170E+03   0.857E+01 0.244E+02 -.383E+01
   -.330E+03 -.397E+02 -.178E+03   0.339E+03 0.640E+02 0.174E+03   -.864E+01 -.244E+02 0.383E+01
   -.371E+03 0.218E+03 0.172E+02   0.380E+03 -.223E+03 -.417E+02   -.897E+01 0.514E+01 0.246E+02
   0.317E+03 -.168E+03 0.197E+02   -.325E+03 0.173E+03 0.493E+01   0.852E+01 -.484E+01 -.246E+02
   0.111E+03 -.298E+03 0.183E+03   -.940E+02 0.318E+03 -.179E+03   -.173E+02 -.195E+02 -.327E+01
   -.122E+03 0.310E+03 -.185E+03   0.105E+03 -.329E+03 0.181E+03   0.171E+02 0.195E+02 0.332E+01
   -.127E+03 0.817E+02 -.326E+03   0.110E+03 -.720E+02 0.343E+03   0.171E+02 -.973E+01 -.167E+02
   0.119E+03 -.688E+02 0.352E+03   -.102E+03 0.592E+02 -.369E+03   -.170E+02 0.972E+01 0.172E+02
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 -----------------------------------------------------------------------------------------------
   -.236E+02 0.979E+01 0.107E+02   -.341E-12 -.136E-11 0.114E-12   0.236E+02 -.978E+01 -.107E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.19772      4.67015      3.37958         0.003620      0.000050      0.000059
     36.40408     20.72398     14.82085        -0.003218     -0.001063     -0.000583
     11.18549      9.73638      3.34906         0.002399     -0.002106     -0.000232
     33.44306     15.67646     14.84724         0.001106      0.000449     -0.000844
     11.12873      6.34005      8.14972         0.001112     -0.001121     -0.003812
     33.48763     19.06259     10.07664        -0.000970      0.000662      0.002489
     11.17881      6.33192      4.54322         0.004157     -0.001923     -0.001878
     33.47315     19.04099     13.65286         0.000101     -0.001987      0.000500
     13.77669      4.83593      3.47263         0.001388      0.000222     -0.000696
     30.50960     20.75640     14.87300         0.007306     -0.003751     -0.002613
      6.02326      6.39019      1.40947         0.000214     -0.003966      0.002474
     38.60194     19.01075     16.81566         0.000447      0.000786     -0.001622
     16.31033      3.36921      5.74825        -0.000983      0.001506      0.004891
     28.34106     22.01642     12.58630         0.001154      0.000561      0.002902
      8.58094     10.77638      1.35745         0.002280     -0.001834      0.000924
     36.04690     14.62315     16.86506        -0.000247     -0.001052     -0.000748
     13.72883      4.84742      9.85300        -0.004099      0.000030     -0.001149
     30.90123     20.55139      8.45789         0.002185      0.000285      0.002627
      8.51565      4.85612      9.81153         0.002730      0.000906     -0.000887
     36.10585     20.56062      8.38749        -0.000845     -0.001271      0.000339
     11.21863     12.28370      5.66741         0.001072     -0.002772     -0.000272
     33.39173     13.10573     12.52672         0.000775     -0.000779      0.001577
     13.82777     10.84211      1.32957        -0.001180      0.000679      0.000841
     30.80739     14.64808     16.83466         0.001078      0.000151     -0.000960
     13.59646      1.82906      1.31812        -0.004825     -0.000494     -0.001640
     30.94019     23.48567     16.83351        -0.002082     -0.001162     -0.001353
     16.34111      6.44224      1.32495        -0.002398      0.003866      0.000005
     28.32684     19.07422     16.80980         0.002825      0.000291     -0.001748
     11.16268      9.31340      9.78552        -0.000796     -0.004105     -0.000101
     33.44321     16.07716      8.40949         0.001272      0.001007      0.001310
      5.96043      3.40096      5.67334         0.002497      0.001198     -0.001059
     38.66086     22.01587     12.52522        -0.000089     -0.000453      0.001010
      8.52789      1.87867      1.36977        -0.004023      0.001510      0.004198
     36.01324     23.46892     16.79172         0.001155     -0.000834     -0.002539
     29.24816     23.48895     14.71799        -0.015482      0.023137      0.001836
     17.25120      5.74398     13.72546         0.004616      0.021830     -0.015310
     18.99096      5.33838     13.57404        -0.000665     -0.001630      0.001722
     18.37886      6.13371     15.05847         0.003066      0.021794     -0.010404
      7.79725      7.48340      2.09650         0.001381      0.000631     -0.002119
     36.83391     17.91393     16.11973         0.002374      0.001319      0.000017
     14.51958      4.39180      6.50854         0.002834     -0.001073     -0.000040
     30.12410     20.99707     11.80749        -0.001663      0.002737      0.006179
      8.51407      8.70532      2.08218         0.000225      0.000519     -0.003008
     36.11860     16.69081     16.13270        -0.001481     -0.002033     -0.000323
     13.80158      4.80164      7.66012        -0.001971      0.000155      0.001025
     30.83302     20.59297     10.64874         0.002228     -0.000070      0.000951
      8.45372      4.81781      7.61812         0.000061     -0.001372      0.000562
     36.17198     20.59114     10.58070         0.000149     -0.000010     -0.002300
     11.18831     10.22983      6.44219         0.002598      0.002334     -0.000382
     33.43155     15.15911     11.75241         0.000040     -0.001374      0.002502
     13.86846      8.76376      2.03545         0.002395      0.001661     -0.002244
     30.77724     16.72253     16.12411        -0.000556      0.000653      0.000533
     11.78787      2.83694      2.05512         0.002561     -0.002934     -0.003187
     32.75827     22.49335     16.10371        -0.002949      0.000877     -0.001504
     14.57000      7.53153      2.03556         0.004143      0.003144     -0.004104
     30.08571     17.95959     16.11629        -0.000702     -0.001990      0.000814
     11.17067      9.40449      7.59342         0.001990     -0.000548     -0.000407
     33.44672     15.98538     10.60143         0.001089      0.000120     -0.003112
      7.74147      4.41222      6.46290        -0.000872     -0.002360     -0.000573
     36.88443     20.99698     11.73604         0.001652      0.000468      0.001652
     10.37029      2.84596      2.06709        -0.001165      0.001087      0.001459
     34.17557     22.49663     16.09617        -0.003028     -0.000981     -0.001951
      6.58278      7.32546      1.40702         0.003072      0.001737      0.001383
     38.04342     18.07493     16.81663         0.001422     -0.002778      0.000261
     15.73598      3.69749      6.61332         0.000638     -0.000146     -0.000106
     28.90563     21.69300     11.71262         0.000086      0.001663      0.003908
      8.04460      9.82776      1.37722         0.001926     -0.003925      0.001337
     36.58339     15.57151     16.84466         0.002951      0.001069     -0.001230
     14.27038      4.53578      8.95990        -0.000174     -0.000266      0.000591
     30.36268     20.86171      9.35329        -0.001006      0.001555      0.005900
      7.97885      4.54926      8.91403        -0.000882     -0.000625     -0.001894
     36.64302     20.86645      9.28501        -0.000159     -0.000804      0.001564
     11.20803     11.63239      6.54128         0.000774     -0.004494     -0.000379
     33.40294     13.75727     11.65327         0.001922      0.001958     -0.004410
     14.35473      9.88810      1.33987        -0.000529     -0.003274      0.001317
     30.28598     15.60501     16.82013        -0.000767      0.000336      0.000495
     12.50827      1.86173      1.34601        -0.000183     -0.000690     -0.000212
     32.02894     23.46502     16.81192        -0.002399     -0.001418     -0.002057
     15.78188      7.37663      1.34177         0.000346     -0.001600      0.000688
     28.87115     18.12944     16.80630         0.002088      0.000228     -0.002026
     11.17461      9.93892      8.89307         0.000115      0.000695     -0.001420
     33.43324     15.45152      9.30184         0.001126     -0.001207     -0.001474
      6.52104      3.71922      6.55216         0.002165      0.000057      0.001193
     38.10065     21.69680     11.64661        -0.002196     -0.002734     -0.000044
      9.61776      1.88213      1.37070         0.001526     -0.001746     -0.000154
     34.92335     23.46200     16.78982        -0.007213     -0.003589     -0.003237
      6.13018      8.43110      0.71401         0.003122      0.000388      0.003488
     38.49400     16.97091     17.51421        -0.000729      0.001549     -0.002310
     16.19130      3.43921      7.89154         0.000391     -0.000086      0.003344
     28.44580     21.95657     10.43467        -0.002606      0.002190      0.004149
      6.85069      9.66489      0.70008         0.002026     -0.001743      0.003269
     37.77377     15.73639     17.52766        -0.000686      0.000924     -0.001235
     15.46855      3.85298      9.05135        -0.000878     -0.000019      0.002250
     29.16618     21.54507      9.27131         0.000734     -0.000154      0.000264
      6.77985      3.86652      8.99400         0.001498      0.001466     -0.002803
     37.83944     21.55404      9.20452        -0.001038     -0.000889      0.002175
     11.21328     12.15143      7.82245        -0.000979     -0.004950     -0.003085
     33.39037     13.23840     10.37204         0.000404     -0.000703     -0.000680
     15.54886      9.72468      0.65985        -0.000497     -0.000307      0.000495
     29.09293     15.78070     17.49517         0.004183      0.000261     -0.002267
     11.76448      0.91850      0.66418        -0.004270      0.000946      0.000530
     32.76904     24.41564     17.49175        -0.005904     -0.000246      0.000683
     16.25311      8.48293      0.66166        -0.002327      0.000472      0.001347
     28.39176     17.02591     17.49035         0.002036      0.002402     -0.002483
     11.19764     11.31679      8.98205        -0.001267     -0.001456     -0.002323
     33.40513     14.07347      9.21208         0.001195      0.001834      0.004083
      6.06099      3.45724      7.82916         0.002482      0.001256      0.000271
     38.55844     21.96359     10.36964         0.000691     -0.000517     -0.000434
     10.33668      0.92762      0.67584        -0.000342     -0.000944      0.000373
     34.19777     24.41187     17.48063         0.001198     -0.001417     -0.000598
     18.14423      5.41208     14.26733        -0.000053      0.012566     -0.006652
      8.51993      6.61436      2.85948         0.003679     -0.003259      0.000892
     36.11647     18.77854     15.34659         0.000650      0.000468     -0.000283
     13.80359      4.80276      5.42237        -0.000107      0.000135      0.000529
     30.85834     20.57331     12.88155        -0.001715      0.001381      0.005762
      9.63468      8.50981      2.83721         0.002002     -0.002130     -0.000463
     35.00504     16.88131     15.36635         0.000303     -0.002969     -0.000696
     12.68324      5.44116      7.21657        -0.001400     -0.000514     -0.000895
     31.95402     19.94869     11.07777        -0.000204      0.000494      0.003541
      9.57872      5.45427      7.17947         0.002996     -0.000429     -0.000550
     35.05250     19.94508     11.01992        -0.000719     -0.000922     -0.000504
     11.18513      9.39401      5.36243         0.002191     -0.001400     -0.000833
     33.44915     15.99386     12.83258         0.001494     -0.001318      0.001995
     12.74853      8.57446      2.79281        -0.001973     -0.000936      0.001590
     31.90143     16.89568     15.36981         0.002640      0.000955     -0.002418
     12.20203      3.89200      2.81427        -0.001069     -0.001084     -0.000464
     32.36617     21.42835     15.33953        -0.004993     -0.000025      0.000035
     13.84422      6.65659      2.79062        -0.002811     -0.000553      0.002566
     30.83208     18.81652     15.35491         0.002730      0.002671     -0.002306
     11.15625      8.11505      7.15083         0.002007     -0.003841     -0.002024
     33.47335     17.27427     11.04542         0.000604     -0.001209     -0.000697
      8.47472      4.82546      5.38766         0.001498     -0.000973      0.000580
     36.15657     20.57392     12.81124         0.000804      0.000074      0.000994
      9.99252      3.90687      2.83462        -0.000291      0.001063      0.001520
     34.56737     21.43856     15.33214        -0.001962     -0.000939     -0.000536
      9.61120      7.25260      3.28674         0.004502     -0.001690      0.001366
     35.03129     18.13607     14.91188        -0.000686     -0.000901     -0.002584
     12.71048      5.42792      5.87694        -0.000153     -0.000420     -0.001247
     31.93893     19.95302     12.41316         0.000225     -0.000095      0.004864
      9.56580      5.44395      5.84494         0.002402     -0.000991     -0.001934
     35.06941     19.94960     12.35398        -0.000736     -0.001335      0.000840
     11.16678      8.13833      5.81679         0.001653     -0.002991     -0.002900
     33.47347     17.24909     12.37892         0.001757      0.000088      0.001155
     12.76023      7.30728      3.23046        -0.002869     -0.001100      0.002818
     31.90325     18.15663     14.92612         0.004394      0.001974     -0.003182
     11.10642      4.51391      3.26669         0.001092     -0.000236      0.000673
     33.46538     20.82193     14.89714        -0.003513     -0.003015     -0.000955
      6.39298      3.69267      2.65962         0.000440      0.002314      0.000982
     38.17067     21.74568     15.57023        -0.008316      0.003851      0.003785
     11.13355     11.79837      2.65934        -0.004167     -0.000015      0.002622
     33.43346     13.62696     15.57064        -0.001722      0.001599      0.000709
     11.10214      6.37554     10.32440        -0.001271      0.001337     -0.002644
     33.45932     19.06118      7.90277        -0.008451      0.003966      0.003471
     39.67822     17.10287     18.20681        -0.000362      0.000570      0.001024
      4.94194      8.30128      0.02615        -0.001083     -0.000524      0.001804
     28.68491     21.81820      8.00919         0.000698      0.000825      0.004291
     27.25241     22.63883     10.31561         0.002931     -0.001276      0.003570
     27.02323      2.77715      7.94461        -0.001599      0.000452     -0.001585
      6.29253      3.58936     10.25462        -0.002056      0.000323      0.001350
     11.20512     11.86659     10.24680        -0.002140     -0.000695     -0.000109
     33.39131     13.52438      7.94814        -0.001216     -0.000016     -0.002248
     28.59455     14.69561     18.18468         0.001308      0.000463     -0.001053
     27.20122     17.16479     18.17673         0.003575      0.002696     -0.003143
     34.91136     25.36824     18.17017        -0.002983     -0.000739     -0.002111
     32.07508     25.38187     18.19104        -0.002334     -0.003902     -0.002256
     29.04227     21.44981     15.51441        -0.006698     -0.027655      0.013752
 -----------------------------------------------------------------------------------
    total drift:                               -0.002933      0.008533     -0.000419


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1182.74222036 eV

  energy  without entropy=    -1182.74180712  energy(sigma->0) =    -1182.74201374
 


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


    POTLOK:  cpu time    1.5212: real time    1.5229


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


 stress matrix after NEB project (eV)
     -5.11413     -1.33574      1.07174
     -1.33574     -3.13154      0.43158
      1.07174      0.43158     -5.27858
  FORCES: max atom, RMS     0.031604    0.005727
  FORCE total and by dimension    0.073788    0.027655
  Stress total and by dimension    8.370333    5.278585
 writing wavefunctions
     LOOP+:  cpu time  539.8854: real time  542.2044
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.481   0.525   9.854  10.860
  2        0.481   0.523   9.854  10.858
  3        0.479   0.520   9.853  10.853
  4        0.479   0.520   9.853  10.852
  5        0.481   0.526   9.854  10.862
  6        0.481   0.525   9.854  10.860
  7        0.373   0.368   9.865  10.606
  8        0.384   0.398   9.875  10.657
  9        0.365   0.364   9.297  10.026
 10        0.427   0.534   9.016   9.978
 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        0.630   0.048   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        0.630   0.048   0.000   0.678
 27        0.634   0.047   0.000   0.681
 28        0.628   0.047   0.000   0.675
 29        0.626   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        0.633   0.046   0.000   0.679
 36        0.640   0.044   0.000   0.683
 37        0.641   0.043   0.000   0.684
 38        0.640   0.044   0.000   0.684
 39        0.868   1.802   0.000   2.670
 40        0.868   1.801   0.000   2.670
 41        0.867   1.803   0.000   2.671
 42        0.867   1.798   0.000   2.664
 43        0.868   1.800   0.000   2.667
 44        0.868   1.800   0.000   2.668
 45        0.867   1.800   0.000   2.667
 46        0.869   1.803   0.000   2.672
 47        0.868   1.800   0.000   2.668
 48        0.868   1.800   0.000   2.668
 49        0.868   1.800   0.000   2.667
 50        0.868   1.800   0.000   2.668
 51        0.866   1.796   0.000   2.662
 52        0.868   1.800   0.000   2.667
 53        0.867   1.804   0.000   2.671
 54        0.867   1.798   0.000   2.664
 55        0.867   1.803   0.000   2.670
 56        0.867   1.797   0.000   2.664
 57        0.869   1.802   0.000   2.671
 58        0.868   1.802   0.000   2.670
 59        0.868   1.800   0.000   2.667
 60        0.868   1.800   0.000   2.667
 61        0.867   1.799   0.000   2.667
 62        0.869   1.802   0.000   2.671
 63        0.863   1.799   0.000   2.662
 64        0.863   1.799   0.000   2.661
 65        0.862   1.800   0.000   2.661
 66        0.861   1.796   0.000   2.657
 67        0.862   1.797   0.000   2.659
 68        0.862   1.798   0.000   2.660
 69        0.862   1.796   0.000   2.658
 70        0.863   1.801   0.000   2.664
 71        0.862   1.797   0.000   2.660
 72        0.862   1.798   0.000   2.660
 73        0.862   1.797   0.000   2.659
 74        0.862   1.798   0.000   2.660
 75        0.861   1.793   0.000   2.654
 76        0.862   1.798   0.000   2.661
 77        0.862   1.800   0.000   2.661
 78        0.862   1.796   0.000   2.658
 79        0.862   1.799   0.000   2.660
 80        0.861   1.794   0.000   2.655
 81        0.863   1.799   0.000   2.662
 82        0.863   1.799   0.000   2.662
 83        0.862   1.797   0.000   2.659
 84        0.862   1.797   0.000   2.659
 85        0.862   1.796   0.000   2.658
 86        0.863   1.800   0.000   2.663
 87        0.852   1.736   0.000   2.587
 88        0.852   1.736   0.000   2.587
 89        0.851   1.738   0.000   2.589
 90        0.851   1.734   0.000   2.584
 91        0.851   1.735   0.000   2.586
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.586
 94        0.852   1.737   0.000   2.589
 95        0.851   1.735   0.000   2.586
 96        0.851   1.735   0.000   2.586
 97        0.851   1.735   0.000   2.586
 98        0.851   1.735   0.000   2.586
 99        0.850   1.733   0.000   2.583
100        0.851   1.735   0.000   2.586
101        0.851   1.738   0.000   2.589
102        0.851   1.734   0.000   2.585
103        0.851   1.737   0.000   2.589
104        0.850   1.732   0.000   2.582
105        0.852   1.736   0.000   2.588
106        0.852   1.736   0.000   2.587
107        0.851   1.735   0.000   2.586
108        0.851   1.734   0.000   2.586
109        0.851   1.735   0.000   2.586
110        0.852   1.737   0.000   2.589
111        0.841   1.807   0.000   2.648
112        1.243   2.628   0.000   3.871
113        1.243   2.629   0.000   3.872
114        1.244   2.613   0.000   3.857
115        1.243   2.615   0.000   3.858
116        1.243   2.625   0.000   3.868
117        1.243   2.626   0.000   3.869
118        1.242   2.629   0.000   3.871
119        1.243   2.630   0.000   3.873
120        1.243   2.628   0.000   3.871
121        1.243   2.629   0.000   3.872
122        1.243   2.625   0.000   3.868
123        1.243   2.626   0.000   3.869
124        1.241   2.626   0.000   3.867
125        1.243   2.627   0.000   3.870
126        1.244   2.613   0.000   3.857
127        1.243   2.615   0.000   3.859
128        1.243   2.614   0.000   3.857
129        1.244   2.617   0.000   3.861
130        1.243   2.629   0.000   3.872
131        1.243   2.630   0.000   3.873
132        1.243   2.627   0.000   3.870
133        1.243   2.628   0.000   3.871
134        1.242   2.628   0.000   3.870
135        1.243   2.629   0.000   3.872
136        1.258   2.550   0.000   3.808
137        1.258   2.553   0.000   3.811
138        1.256   2.546   0.000   3.803
139        1.257   2.558   0.000   3.815
140        1.260   2.546   0.000   3.805
141        1.260   2.548   0.000   3.808
142        1.258   2.550   0.000   3.808
143        1.258   2.553   0.000   3.811
144        1.258   2.540   0.000   3.799
145        1.258   2.555   0.000   3.813
146        1.256   2.546   0.000   3.803
147        1.257   2.558   0.000   3.815
148        1.594   3.532   0.000   5.126
149        1.594   3.532   0.000   5.126
150        1.594   3.532   0.000   5.126
151        1.594   3.532   0.000   5.126
152        1.594   3.532   0.000   5.126
153        1.594   3.532   0.000   5.126
154        1.560   3.585   0.000   5.146
155        1.560   3.586   0.000   5.146
156        1.560   3.587   0.000   5.147
157        1.560   3.583   0.000   5.143
158        1.560   3.585   0.000   5.145
159        1.560   3.585   0.000   5.145
160        1.560   3.586   0.000   5.146
161        1.560   3.586   0.000   5.146
162        1.560   3.586   0.000   5.146
163        1.560   3.582   0.000   5.141
164        1.560   3.587   0.000   5.147
165        1.560   3.583   0.000   5.143
166        1.596   3.183   0.000   4.779
------------------------------------------------
tot      159.653 296.919  97.177 553.748
 


 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   0.009   0.009
 10       -0.010  -0.017   0.669   0.642
 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        0.001   0.000   0.000   0.001
 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        0.001   0.001   0.000   0.002
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 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        0.001   0.002   0.000   0.003
 47        0.000   0.000   0.000   0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 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        0.001   0.002   0.000   0.003
 55       -0.000   0.000   0.000   0.000
 56        0.001   0.002   0.000   0.003
 57        0.000   0.000   0.000   0.000
 58        0.000  -0.000   0.000  -0.000
 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        0.001   0.002   0.000   0.003
 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   0.001   0.000   0.001
 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   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000   0.001   0.000   0.001
 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        0.000   0.000   0.000   0.000
111        0.001   0.008   0.000   0.008
112        0.000   0.000   0.000   0.000
113       -0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.001
115        0.010   0.037   0.000   0.048
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   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.001   0.000   0.002
126        0.000   0.000   0.000   0.001
127        0.010   0.037   0.000   0.047
128        0.000   0.000   0.000   0.000
129        0.012   0.043   0.000   0.055
130        0.000   0.000   0.000   0.000
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        0.000   0.000   0.000   0.000
135        0.000   0.001   0.000   0.001
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        0.001  -0.002   0.000  -0.001
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145        0.001  -0.002   0.000  -0.000
146        0.000  -0.000   0.000  -0.000
147        0.001  -0.002   0.000  -0.001
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        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.000   0.000   0.000
165       -0.000  -0.000   0.000  -0.000
166        0.012   0.911   0.000   0.923
------------------------------------------------
tot        0.046   1.038   0.679   1.763
 

 total amount of memory used by VASP on root node   231751. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37922. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      46014. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      731.663
                            User time (sec):      725.111
                          System time (sec):        6.552
                         Elapsed time (sec):      738.173
  
                   Maximum memory used (kb):      444132.
                   Average memory used (kb):           0.
  
                          Minor page faults:       340165
                          Major page faults:            8
                 Voluntary context switches:        11124
