 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  14:39:00
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.818  0.550  0.185- 107 2.02 129 2.02 127 2.04 143 2.18
   2  0.182  0.450  0.815- 130 2.02 108 2.02 128 2.04 144 2.18
   3  0.818  0.815  0.450- 125 2.02 113 2.02 115 2.04 145 2.18
   4  0.182  0.185  0.550- 126 2.02 114 2.02 116 2.04 146 2.18
   5  0.750  0.750  0.250- 135 2.23 131 2.24 141 2.24 133 2.24 137 2.24 139 2.27
   6  0.250  0.250  0.750- 136 2.23 132 2.24 142 2.24 134 2.24 138 2.24 140 2.27
   7  0.811  0.808  0.192- 123 1.93 121 1.94 109 1.94
   8  0.189  0.192  0.808- 124 1.93 110 1.94 122 1.94
   9  0.573  0.808  0.192- 119 1.93 117 1.94 111 1.94
  10  0.427  0.192  0.808- 120 1.93 118 1.94 112 1.94
  11  0.689  0.457  0.074-  59 1.09
  12  0.311  0.543  0.926-  60 1.09
  13  0.925  0.925  0.313-  61 1.09
  14  0.075  0.075  0.687-  62 1.09
  15  0.463  0.687  0.075-  63 1.09
  16  0.537  0.313  0.925-  64 1.09
  17  0.927  0.926  0.543-  65 1.09
  18  0.073  0.074  0.457-  66 1.09
  19  0.925  0.689  0.540-  67 1.09
  20  0.075  0.311  0.460-  68 1.09
  21  0.463  0.925  0.313-  69 1.09
  22  0.537  0.075  0.687-  70 1.09
  23  0.460  0.926  0.074-  71 1.09
  24  0.540  0.074  0.926-  72 1.09
  25  0.925  0.687  0.075-  73 1.09
  26  0.075  0.313  0.925-  74 1.09
  27  0.688  0.926  0.074-  75 1.09
  28  0.312  0.074  0.926-  76 1.09
  29  0.689  0.926  0.543-  77 1.09
  30  0.311  0.074  0.457-  78 1.09
  31  0.925  0.460  0.311-  79 1.09
  32  0.075  0.540  0.689-  80 1.09
  33  0.927  0.457  0.074-  81 1.09
  34  0.073  0.543  0.926-  82 1.09
  35  0.647  0.578  0.113- 107 1.36  59 1.41  39 1.42
  36  0.353  0.422  0.887- 108 1.36  60 1.41  40 1.42
  37  0.887  0.886  0.358- 109 1.36  61 1.40  41 1.42
  38  0.113  0.114  0.642- 110 1.36  62 1.40  42 1.42
  39  0.584  0.642  0.114- 111 1.36  63 1.40  35 1.42
  40  0.416  0.358  0.886- 112 1.36  64 1.40  36 1.42
  41  0.887  0.887  0.422- 113 1.36  65 1.41  37 1.42
  42  0.113  0.113  0.578- 114 1.36  66 1.41  38 1.42
  43  0.887  0.645  0.419- 115 1.37  67 1.41  55 1.42
  44  0.113  0.355  0.581- 116 1.37  68 1.41  56 1.42
  45  0.584  0.886  0.358- 117 1.36  69 1.40  53 1.42
  46  0.416  0.114  0.642- 118 1.36  70 1.40  54 1.42
  47  0.581  0.887  0.113- 119 1.36  71 1.40  51 1.42
  48  0.419  0.113  0.887- 120 1.36  72 1.40  52 1.42
  49  0.887  0.642  0.114- 121 1.36  73 1.40  57 1.42
  50  0.113  0.358  0.886- 122 1.36  74 1.40  58 1.42
  51  0.645  0.887  0.113- 123 1.36  75 1.40  47 1.42
  52  0.355  0.113  0.887- 124 1.36  76 1.40  48 1.42
  53  0.647  0.887  0.422- 125 1.36  77 1.41  45 1.42
  54  0.353  0.113  0.578- 126 1.36  78 1.41  46 1.42
  55  0.887  0.581  0.355- 127 1.37  79 1.41  43 1.42
  56  0.113  0.419  0.645- 128 1.37  80 1.41  44 1.42
  57  0.887  0.578  0.113- 129 1.36  81 1.41  49 1.42
  58  0.113  0.422  0.887- 130 1.36  82 1.41  50 1.42
  59  0.641  0.508  0.075-  11 1.09  83 1.38  35 1.41
  60  0.359  0.492  0.925-  12 1.09  84 1.38  36 1.41
  61  0.925  0.924  0.361-  13 1.09  85 1.38  37 1.40
  62  0.075  0.076  0.639-  14 1.09  86 1.38  38 1.40
  63  0.512  0.639  0.076-  15 1.09  87 1.38  39 1.40
  64  0.488  0.361  0.924-  16 1.09  88 1.38  40 1.40
  65  0.926  0.925  0.492-  17 1.09  89 1.38  41 1.41
  66  0.074  0.075  0.508-  18 1.09  90 1.38  42 1.41
  67  0.925  0.640  0.490-  19 1.09  91 1.38  43 1.41
  68  0.075  0.360  0.510-  20 1.09  92 1.38  44 1.41
  69  0.512  0.924  0.361-  21 1.09  93 1.38  45 1.40
  70  0.488  0.076  0.639-  22 1.09  94 1.38  46 1.40
  71  0.510  0.925  0.075-  23 1.09  95 1.38  47 1.40
  72  0.490  0.075  0.925-  24 1.09  96 1.38  48 1.40
  73  0.925  0.639  0.076-  25 1.09  97 1.38  49 1.40
  74  0.075  0.361  0.924-  26 1.09  98 1.38  50 1.40
  75  0.640  0.925  0.075-  27 1.09  99 1.38  51 1.40
  76  0.360  0.075  0.925-  28 1.09 100 1.38  52 1.40
  77  0.641  0.925  0.492-  29 1.09 101 1.38  53 1.41
  78  0.359  0.075  0.508-  30 1.09 102 1.38  54 1.41
  79  0.925  0.510  0.360-  31 1.09 103 1.38  55 1.41
  80  0.075  0.490  0.640-  32 1.09 104 1.38  56 1.41
  81  0.926  0.508  0.075-  33 1.09 105 1.38  57 1.41
  82  0.074  0.492  0.925-  34 1.09 106 1.38  58 1.41
  83  0.571  0.504  0.038- 148 1.38  59 1.38  87 1.43
  84  0.429  0.496  0.962- 147 1.38  60 1.38  88 1.43
  85  0.962  0.962  0.431- 149 1.38  61 1.38  89 1.43
  86  0.038  0.038  0.569- 150 1.38  62 1.38  90 1.43
  87  0.507  0.569  0.038- 147 1.38  63 1.38  83 1.43
  88  0.493  0.431  0.962- 148 1.38  64 1.38  84 1.43
  89  0.963  0.962  0.496- 150 1.38  65 1.38  85 1.43
  90  0.037  0.038  0.504- 149 1.38  66 1.38  86 1.43
  91  0.962  0.570  0.494- 152 1.38  67 1.38 103 1.43
  92  0.038  0.430  0.506- 151 1.38  68 1.38 104 1.43
  93  0.507  0.962  0.431- 154 1.38  69 1.38 101 1.43
  94  0.493  0.038  0.569- 153 1.38  70 1.38 102 1.43
  95  0.505  0.962  0.038- 156 1.38  71 1.38  99 1.43
  96  0.495  0.038  0.962- 155 1.38  72 1.38 100 1.43
  97  0.962  0.569  0.038- 157 1.38  73 1.38 105 1.43
  98  0.038  0.431  0.962- 158 1.38  74 1.38 106 1.43
  99  0.570  0.962  0.038- 155 1.38  75 1.38  95 1.43
 100  0.430  0.038  0.962- 156 1.38  76 1.38  96 1.43
 101  0.571  0.962  0.496- 153 1.38  77 1.38  93 1.43
 102  0.429  0.038  0.504- 154 1.38  78 1.38  94 1.43
 103  0.962  0.506  0.430- 151 1.38  79 1.38  91 1.43
 104  0.038  0.494  0.570- 152 1.38  80 1.38  92 1.43
 105  0.963  0.504  0.038- 158 1.38  81 1.38  97 1.43
 106  0.037  0.496  0.962- 157 1.38  82 1.38  98 1.43
 107  0.707  0.602  0.155- 131 1.34  35 1.36   1 2.02
 108  0.293  0.398  0.845- 132 1.34  36 1.36   2 2.02
 109  0.846  0.844  0.299- 133 1.34  37 1.36   7 1.94
 110  0.154  0.156  0.701- 134 1.34  38 1.36   8 1.94
 111  0.608  0.701  0.156- 131 1.34  39 1.36   9 1.94
 112  0.392  0.299  0.844- 132 1.34  40 1.36  10 1.94
 113  0.846  0.845  0.398- 133 1.34  41 1.36   3 2.02
 114  0.154  0.155  0.602- 134 1.34  42 1.36   4 2.02
 115  0.845  0.704  0.395- 135 1.34  43 1.37   3 2.04
 116  0.155  0.296  0.605- 136 1.34  44 1.37   4 2.04
 117  0.608  0.844  0.299- 137 1.34  45 1.36   9 1.94
 118  0.392  0.156  0.701- 138 1.34  46 1.36  10 1.94
 119  0.604  0.846  0.154- 139 1.34  47 1.36   9 1.93
 120  0.396  0.154  0.846- 140 1.34  48 1.36  10 1.93
 121  0.846  0.701  0.156- 141 1.34  49 1.36   7 1.94
 122  0.154  0.299  0.844- 142 1.34  50 1.36   8 1.94
 123  0.704  0.846  0.154- 139 1.34  51 1.36   7 1.93
 124  0.296  0.154  0.846- 140 1.34  52 1.36   8 1.93
 125  0.707  0.845  0.398- 137 1.34  53 1.36   3 2.02
 126  0.293  0.155  0.602- 138 1.34  54 1.36   4 2.02
 127  0.845  0.605  0.296- 135 1.34  55 1.37   1 2.04
 128  0.155  0.395  0.704- 136 1.34  56 1.37   2 2.04
 129  0.846  0.602  0.155- 141 1.34  57 1.36   1 2.02
 130  0.154  0.398  0.845- 142 1.34  58 1.36   2 2.02
 131  0.682  0.676  0.180- 111 1.34 107 1.34   5 2.24
 132  0.318  0.324  0.820- 112 1.34 108 1.34   6 2.24
 133  0.822  0.820  0.324- 109 1.34 113 1.34   5 2.24
 134  0.178  0.180  0.676- 110 1.34 114 1.34   6 2.24
 135  0.821  0.679  0.321- 115 1.34 127 1.34   5 2.23
 136  0.179  0.321  0.679- 128 1.34 116 1.34   6 2.23
 137  0.682  0.820  0.324- 117 1.34 125 1.34   5 2.24
 138  0.318  0.180  0.676- 118 1.34 126 1.34   6 2.24
 139  0.678  0.822  0.178- 119 1.34 123 1.34   5 2.27
 140  0.322  0.178  0.822- 120 1.34 124 1.34   6 2.27
 141  0.822  0.676  0.180- 121 1.34 129 1.34   5 2.24
 142  0.178  0.324  0.820- 122 1.34 130 1.34   6 2.24
 143  0.858  0.430  0.146-   1 2.18
 144  0.142  0.570  0.854-   2 2.18
 145  0.858  0.854  0.570-   3 2.18
 146  0.142  0.146  0.430-   4 2.18
 147  0.437  0.564  0.001-  84 1.38  87 1.38
 148  0.563  0.436  0.999-  83 1.38  88 1.38
 149  0.999  0.999  0.436-  90 1.38  85 1.38
 150  0.001  0.001  0.564-  89 1.38  86 1.38
 151  1.000  0.436  0.436- 103 1.38  92 1.38
 152  0.000  0.564  0.564- 104 1.38  91 1.38
 153  0.563  0.001  0.564- 101 1.38  94 1.38
 154  0.437  0.999  0.436- 102 1.38  93 1.38
 155  0.564  0.000  0.000-  99 1.38  96 1.38
 156  0.436  1.000  1.000- 100 1.38  95 1.38
 157  0.999  0.564  0.001- 106 1.38  97 1.38
 158  0.001  0.436  0.999- 105 1.38  98 1.38
 

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     0.000000     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=    440
   number of dos      NEDOS =    301   number of ions     NIONS =    158
   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=  18415
   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 =               6   4  24  72  36   4  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.59, 12.57, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.13, 25.13 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  165
 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  =      1    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.  41.24 41.32 41.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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 =     708.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      49.10       331.35
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.737059  1.392840  7.391450  0.543256
  Thomas-Fermi vector in A             =   1.830649
 
 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
 non-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           86
 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 :     7758.01
      direct lattice vectors                 reciprocal lattice vectors
    12.782162416-18.123870373 -0.000060152     0.000001045 -0.055175115 -0.000000013
    19.240497783  0.000361947 11.123717858     0.025986362  0.018327167  0.044949254
   -19.240498241 -0.000366995 11.123594646    -0.025986650 -0.018327668  0.044949245

  length of vectors
    22.177879820 22.224622698 22.224561425     0.055175115  0.055060072  0.055060367


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7758.01
      direct lattice vectors                 reciprocal lattice vectors
    12.782162416-18.123870373 -0.000060152     0.000001045 -0.055175115 -0.000000013
    19.240497783  0.000361947 11.123717858     0.025986362  0.018327167  0.044949254
   -19.240498241 -0.000366995 11.123594646    -0.025986650 -0.018327668  0.044949245

  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) 
   0.81755005  0.54993241  0.18503787
   0.18245020  0.45006709  0.81496242
   0.81755494  0.81496095  0.45006706
   0.18244586  0.18503792  0.54993297
   0.75044950  0.74954813  0.25044811
   0.24954965  0.25045238  0.74955297
   0.81077174  0.80793183  0.19206139
   0.18923182  0.19206838  0.80793818
   0.57336219  0.80793664  0.19206788
   0.42664193  0.19206262  0.80793265
   0.68938634  0.45749523  0.07354040
   0.31061336  0.54250465  0.92646041
   0.92493930  0.92472365  0.31268045
   0.07505985  0.07527519  0.68731689
   0.46301871  0.68731751  0.07527619
   0.53698209  0.31268110  0.92472409
   0.92665672  0.92646068  0.54250525
   0.07334243  0.07353970  0.45749415
   0.92547457  0.68863718  0.53957378
   0.07452347  0.31136209  0.46042585
   0.46302361  0.92474341  0.31268247
   0.53697609  0.07525575  0.68731815
   0.45985365  0.92600355  0.07397747
   0.54014936  0.07399536  0.92602251
   0.92491233  0.68731763  0.07525340
   0.07508461  0.31268484  0.92474662
   0.68812167  0.92602251  0.07399481
   0.31187968  0.07397863  0.92600474
   0.68938786  0.92644435  0.54251131
   0.31061129  0.07355448  0.45748965
   0.92545974  0.46042559  0.31136170
   0.07453941  0.53957376  0.68863874
   0.92667561  0.45749056  0.07355445
   0.07332133  0.54251224  0.92644434
   0.64741292  0.57837680  0.11319170
   0.35258844  0.42162143  0.88680806
   0.88709472  0.88643740  0.35754664
   0.11290388  0.11356253  0.64245142
   0.58401548  0.64245096  0.11356239
   0.41598532  0.35754746  0.88643719
   0.88740075  0.88680847  0.42162146
   0.11259784  0.11319146  0.57837660
   0.88697278  0.64486442  0.41880738
   0.11302637  0.35513500  0.58119210
   0.58401927  0.88644808  0.35755319
   0.41598043  0.11355250  0.64244781
   0.58098460  0.88704256  0.11295393
   0.41901731  0.11295833  0.88704676
   0.88708264  0.64244782  0.11355009
   0.11291595  0.35755410  0.88645048
   0.64492900  0.88704620  0.11295693
   0.35507291  0.11295386  0.88704190
   0.64741614  0.88680996  0.42162855
   0.35258356  0.11319010  0.57837297
   0.88696894  0.58119128  0.35513480
   0.11303076  0.41880789  0.64486583
   0.88739919  0.57837261  0.11318820
   0.11259941  0.42162931  0.88681237
   0.64141853  0.50755031  0.07456961
   0.35858172  0.49244886  0.92543191
   0.92460449  0.92436268  0.36132708
   0.07539355  0.07563814  0.63867099
   0.51236095  0.63867077  0.07563808
   0.48763986  0.36132822  0.92436362
   0.92559833  0.92543175  0.49244909
   0.07440081  0.07456748  0.50754968
   0.92499789  0.64011342  0.49010187
   0.07500181  0.35988581  0.50989779
   0.51236418  0.92437646  0.36133084
   0.48763552  0.07562315  0.63867023
   0.50983687  0.92510389  0.07488460
   0.49016504  0.07489584  0.92511546
   0.92458581  0.63867025  0.07562016
   0.07541168  0.36133211  0.92437907
   0.63994484  0.92511552  0.07489526
   0.36005596  0.07488484  0.92510418
   0.64141952  0.92542545  0.49245475
   0.35857963  0.07457409  0.50754640
   0.92498910  0.50989705  0.35988589
   0.07501005  0.49010204  0.64011481
   0.92560618  0.50754692  0.07457364
   0.07439187  0.49245615  0.92542668
   0.57058391  0.50441136  0.03751887
   0.42941634  0.49558755  0.96248291
   0.96209583  0.96204635  0.43093405
   0.03790111  0.03795413  0.56906346
   0.50679197  0.56906345  0.03795439
   0.49320883  0.43093431  0.96204764
   0.96252048  0.96248242  0.49558665
   0.03747756  0.03751769  0.50441123
   0.96224451  0.56986147  0.49434916
   0.03775464  0.43013858  0.50565148
   0.50679352  0.96205538  0.43093694
   0.49320563  0.03794538  0.56906388
   0.50546072  0.96236928  0.03762507
   0.49454174  0.03763187  0.96237626
   0.96208601  0.56906424  0.03794438
   0.03791149  0.43093831  0.96205556
   0.56979631  0.96237587  0.03763052
   0.43020504  0.03762501  0.96236929
   0.57058433  0.96247930  0.49559125
   0.42941482  0.03752075  0.50440939
   0.96224232  0.50565071  0.43013902
   0.03775738  0.49434890  0.56986206
   0.96252613  0.50440972  0.03752083
   0.03747247  0.49559246  0.96247948
   0.70702508  0.60171970  0.15509037
   0.29297573  0.39827853  0.84490850
   0.84606189  0.84447177  0.29859818
   0.15393670  0.15552861  0.70140033
   0.60806641  0.70139931  0.15552693
   0.39193495  0.29859866  0.84447309
   0.84634625  0.84490731  0.39827776
   0.15365346  0.15509199  0.60172093
   0.84539006  0.70405601  0.39482924
   0.15460964  0.29594322  0.60517042
   0.60807023  0.84448383  0.29860462
   0.39193057  0.15551710  0.70139694
   0.60426384  0.84574485  0.15424863
   0.39573972  0.15425459  0.84575172
   0.84604814  0.70139588  0.15551367
   0.15395101  0.29860586  0.84448708
   0.70424248  0.84575102  0.15425289
   0.29575942  0.15425020  0.84574658
   0.70702832  0.84490578  0.39828483
   0.29297193  0.15509365  0.60171643
   0.84538292  0.60516879  0.29594246
   0.15461678  0.39483064  0.70405790
   0.84634797  0.60171567  0.15509246
   0.15365118  0.39828536  0.84490811
   0.68182504  0.67557870  0.17968240
   0.31817577  0.32441934  0.82031576
   0.82227954  0.82031497  0.32441826
   0.17771905  0.17968541  0.67558025
   0.82129630  0.67870288  0.32129542
   0.17870395  0.32129688  0.67870461
   0.68182831  0.82031985  0.32442520
   0.31817195  0.17968099  0.67557644
   0.67840487  0.82159603  0.17840171
   0.32159869  0.17840393  0.82159812
   0.82227462  0.67557531  0.17967846
   0.17772508  0.32442598  0.82032274
   0.85788421  0.42992222  0.14569284
   0.14211660  0.57007716  0.85430666
   0.85788740  0.85430501  0.57007774
   0.14211341  0.14569527  0.42992266
   0.43672262  0.56442371  0.00056872
   0.56327764  0.43557506  0.99943500
   0.99941963  0.99943221  0.43557486
   0.00057841  0.00056790  0.56442302
   0.99999710  0.43632134  0.43632161
   0.00000260  0.56367898  0.56367966
   0.56327555  0.00055465  0.56442672
   0.43672415  0.99944690  0.43557421
   0.56408426  0.00000656  0.00000638
   0.43591820  0.99999126  0.99999109
   0.99940100  0.56442781  0.00055237
   0.00059705  0.43557500  0.99944820
 
 position of ions in cartesian coordinates  (Angst):
  17.47081000-14.81704000  8.17553000
  -4.68866000 -3.30684000 14.07172000
  17.47086000-14.81713000 14.07171000
  -4.68871000 -3.30676000  8.17553000
  19.19530000-13.60087000 11.12360000
  -6.41316000 -4.52299000 11.12367000
  22.21307000-14.69410000 11.12357000
  -9.43085000 -3.42984000 11.12368000
  19.17843000-10.39132000 11.12371000
  -6.39624000 -7.73263000 11.12354000
  16.19933000-12.49421000  5.90704000
  -3.41719000 -5.62966000 16.34022000
  23.59874000-16.76326000 13.76444000
 -10.81656000 -1.36060000  8.48277000
  17.69436000 -8.39147000  8.48284000
  -4.91222000 -9.73242000 13.76440000
  19.23217000-16.79447000 16.34024000
  -6.45000000 -1.32939000  5.90701000
  14.69762000-16.77313000 13.66215000
  -1.91549000 -1.35071000  8.58509000
  17.69480000 -8.39156000 13.76471000
  -4.91267000 -9.73231000  8.48254000
  22.27133000 -8.33402000 11.12347000
  -9.48915000 -9.78991000 11.12377000
  23.59880000-16.76277000  8.48256000
 -10.81663000 -1.36105000 13.76472000
  25.18912000-12.47112000 11.12386000
 -12.40691000 -5.65278000 11.12340000
  16.19893000-12.49424000 16.34014000
  -3.41682000 -5.62962000  5.90711000
  14.69744000-16.77286000  8.58505000
  -1.91531000 -1.35100000 13.66220000
  19.23204000-16.79481000  5.90713000
  -6.44984000 -1.32901000 16.34014000
  17.22573000-11.73346000  7.69276000
  -4.44358000 -6.39044000 14.55447000
  21.51511000-16.07740000 13.83763000
  -8.73293000 -2.04645000  8.40960000
  17.64106000-10.58443000  8.40963000
  -4.85891000 -7.53946000 13.83760000
  20.29333000-16.08297000 14.55450000
  -7.51115000 -2.04088000  7.69273000
  15.68688000-16.07530000 11.83188000
  -2.90473000 -2.04856000 10.41536000
  17.64123000-10.58450000 13.83784000
  -4.85908000 -7.53937000  8.40943000
  22.32009000-10.52941000 11.12363000
  -9.53790000 -7.59450000 11.12364000
  21.51509000-16.07718000  8.40944000
  -8.73292000 -2.04667000 13.83784000
  23.13745000-11.68833000 11.12370000
 -10.35524000 -6.43558000 11.12354000
  17.22570000-11.73352000 14.55461000
  -4.44357000 -6.39035000  7.69266000
  15.68682000-16.07523000 10.41533000
  -2.90469000 -2.04864000 11.83192000
  20.29326000-16.08294000  7.69266000
  -7.51109000 -2.04091000 14.55462000
  16.52948000-11.62483000  6.47529000
  -3.74736000 -6.49905000 15.77197000
  22.65153000-16.75721000 14.30155000
  -9.86934000 -1.36663000  7.94569000
  17.38211000 -9.28576000  7.94573000
  -4.59999000 -8.83813000 14.30153000
  20.16195000-16.77527000 15.77199000
  -7.37979000 -1.34859000  6.47524000
  14.70977000-16.76449000 12.57208000
  -1.92762000 -1.35938000  9.67516000
  17.38240000 -9.28582000 14.30177000
  -4.60027000 -8.83805000  7.94549000
  22.87546000 -9.23991000 11.12355000
 -10.09328000 -8.88400000 11.12370000
  22.65157000-16.75687000  7.94550000
  -9.86938000 -1.36696000 14.30177000
  24.53854000-11.59797000 11.12379000
 -11.75635000 -6.52592000 11.12346000
  16.52930000-11.62485000 15.77200000
  -3.74718000 -6.49901000  6.47526000
  14.70965000-16.76433000  9.67512000
  -1.92753000 -1.35953000 12.57213000
  20.16187000-16.77541000  6.47528000
  -7.37968000 -1.34843000 15.77201000
  16.27654000-10.34102000  6.02824000
  -3.49443000 -7.78286000 16.21902000
  22.51653000-17.43671000 15.49501000
  -9.73435000 -0.68711000  6.75222000
  16.69670000 -9.18484000  6.75226000
  -3.91461000 -8.93905000 15.49499000
  21.28640000-17.44443000 16.21903000
  -8.50422000 -0.67941000  6.02820000
  13.75246000-17.43957000 11.83786000
  -0.97032000 -0.68429000 10.40940000
  16.69690000 -9.18487000 15.49517000
  -3.91475000 -8.93899000  6.75210000
  24.25342000 -9.16057000 11.12362000
 -11.47123000 -8.96335000 11.12366000
  22.51655000-17.43653000  6.75213000
  -9.73437000 -0.68730000 15.49515000
  25.07579000-10.32658000 11.12375000
 -12.29359000 -7.79732000 11.12351000
  16.27646000-10.34103000 16.21907000
  -3.49432000 -7.78283000  6.02819000
  13.75242000-17.43953000 10.40935000
  -0.97029000 -0.68434000 11.83791000
  21.28634000-17.44453000  6.02822000
  -8.50416000 -0.67932000 16.21906000
  17.63068000-12.81387000  8.41848000
  -4.84852000 -5.31002000 13.82874000
  21.31738000-15.33372000 12.71510000
  -8.53520000 -2.79013000  9.53214000
  18.27526000-11.02032000  9.53215000
  -5.49312000 -7.10358000 12.71508000
  19.41151000-15.33891000 13.82874000
  -6.62934000 -2.78496000  8.41849000
  16.75559000-15.32163000 12.22359000
  -3.97344000 -2.80224000 10.02365000
  18.27544000-11.02039000 12.71532000
  -5.49328000 -7.10350000  9.53196000
  21.02853000-10.95135000 11.12359000
  -8.24634000 -7.17259000 11.12366000
  21.31737000-15.33347000  9.53195000
  -8.53520000 -2.79039000 12.71533000
  22.30651000-12.76335000 11.12370000
  -9.52429000 -5.36056000 11.12356000
  17.63056000-12.81393000 13.82881000
  -4.84843000 -5.30995000  8.41845000
  16.75549000-15.32150000 10.02362000
  -3.97335000 -2.80237000 12.22363000
  19.41141000-15.33894000  8.41845000
  -6.62925000 -2.78492000 13.82882000
  18.25649000-12.35713000  9.51362000
  -5.47432000 -5.76676000 12.73359000
  20.05181000-14.90271000 12.73360000
  -7.26963000 -3.22114000  9.51364000
  17.37464000-14.88494000 11.12361000
  -4.59248000 -3.23894000 11.12364000
  18.25650000-12.35719000 12.73374000
  -5.47435000 -5.76669000  9.51354000
  21.04686000-12.29509000 11.12363000
  -8.26465000 -5.82885000 11.12362000
  20.05175000-14.90262000  9.51353000
  -7.26959000 -3.22125000 12.73375000
  16.43433000-15.54808000  6.40291000
  -3.65216000 -2.57581000 15.84433000
  16.43433000-15.54814000 15.84431000
  -3.65216000 -2.57575000  6.40295000
  16.43111000 -7.91490000  6.28479000
  -3.64904000-10.20898000 15.96249000
  23.62364000-18.11315000 15.96250000
 -10.84146000 -0.01069000  6.28473000
  12.78212000-18.12382000  9.70692000
   0.00002000 -0.00005000 12.54035000
  -3.64930000-10.20894000  6.28459000
  16.43147000 -7.91493000 15.96269000
   7.21022000-10.22339000  0.00011000
   5.57198000 -7.90053000 22.24709000
  23.62375000-18.11281000  6.28462000
 -10.84157000 -0.01103000 15.96267000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  104504

 maximum and minimum number of plane-waves per node :     10453    10449

 maximum number of plane-waves:    104504
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   41
   IXMIN=  -41   IYMIN=  -41   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   176760. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36986. kBytes
   fftplans  :      24606. kBytes
   grid      :      62805. kBytes
   one-center:        124. kBytes
   wavefun   :      22239. kBytes
 
     INWAV:  cpu time    2.8587: real time    2.8629
 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          595 (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    0.0096: real time    0.0106


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


    POTLOK:  cpu time    0.6968: real time    0.6987
    SETDIJ:  cpu time    0.0207: real time    0.0369
    TRIAL :  cpu time    5.6137: real time    5.6553
    CORREC:  cpu time    2.8158: real time    2.8234
    CHARGE:  cpu time    0.8198: real time    0.8200
    --------------------------------------------
      LOOP:  cpu time    9.9782: real time   10.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138747E+04  (-0.7883305E-09)
 number of electron     707.9999973 magnetization 
 augmentation part       95.8952564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       343.94229664
  Ewald energy   TEWEN  =     72235.34603208
  -Hartree energ DENC   =   -109787.73843154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2734.31372086
  PAW double counting   =     71452.89160204   -73080.97742208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8338.31891199
  atomic energy  EATOM  =     43301.79398605
  ---------------------------------------------------
  free energy    TOTEN  =     -1138.74712794 eV

  energy without entropy =    -1138.74712794  energy(sigma->0) =    -1138.74712794


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




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


    POTLOK:  cpu time    0.6939: real time    0.6943
    SETDIJ:  cpu time    0.0135: real time    0.0135
    TRIAL :  cpu time    5.5966: real time    5.5984
    CORREC:  cpu time    2.7614: real time    2.7624
    CHARGE:  cpu time    0.8111: real time    0.8113
    --------------------------------------------
      LOOP:  cpu time    9.8778: real time    9.8820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2786692E-08  (-0.6269053E-09)
 number of electron     707.9999973 magnetization 
 augmentation part       95.8952573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       343.94229664
  Ewald energy   TEWEN  =     72235.34603208
  -Hartree energ DENC   =   -109787.73846482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2734.31371972
  PAW double counting   =     71452.89286978   -73080.97869916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8338.31886822
  atomic energy  EATOM  =     43301.79398605
  ---------------------------------------------------
  free energy    TOTEN  =     -1138.74712794 eV

  energy without entropy =    -1138.74712794  energy(sigma->0) =    -1138.74712794


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


  average scaling for gradient   1.0326


 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 -41.7657       2 -41.7657       3 -41.7657       4 -41.7656       5 -41.8989
       6 -41.8989       7 -73.0796       8 -73.0796       9 -73.0797      10 -73.0797
      11 -41.2725      12 -41.2724      13 -41.5679      14 -41.5679      15 -41.5679
      16 -41.5679      17 -41.2724      18 -41.2724      19 -41.2387      20 -41.2387
      21 -41.5679      22 -41.5680      23 -41.5703      24 -41.5702      25 -41.5680
      26 -41.5679      27 -41.5702      28 -41.5703      29 -41.2723      30 -41.2723
      31 -41.2387      32 -41.2387      33 -41.2724      34 -41.2724      35 -58.7812
      36 -58.7812      37 -58.7396      38 -58.7395      39 -58.7396      40 -58.7396
      41 -58.7812      42 -58.7812      43 -58.8089      44 -58.8089      45 -58.7395
      46 -58.7395      47 -58.7015      48 -58.7015      49 -58.7395      50 -58.7396
      51 -58.7015      52 -58.7015      53 -58.7812      54 -58.7812      55 -58.8089
      56 -58.8089      57 -58.7812      58 -58.7812      59 -58.0579      60 -58.0579
      61 -58.1431      62 -58.1431      63 -58.1432      64 -58.1432      65 -58.0579
      66 -58.0579      67 -58.0374      68 -58.0374      69 -58.1431      70 -58.1431
      71 -58.1443      72 -58.1443      73 -58.1431      74 -58.1431      75 -58.1443
      76 -58.1443      77 -58.0579      78 -58.0579      79 -58.0374      80 -58.0374
      81 -58.0578      82 -58.0579      83 -59.6952      84 -59.6952      85 -59.7025
      86 -59.7025      87 -59.7026      88 -59.7026      89 -59.6951      90 -59.6951
      91 -59.6753      92 -59.6753      93 -59.7025      94 -59.7025      95 -59.7078
      96 -59.7078      97 -59.7025      98 -59.7026      99 -59.7078     100 -59.7078
     101 -59.6951     102 -59.6951     103 -59.6753     104 -59.6753     105 -59.6951
     106 -59.6952     107 -73.5351     108 -73.5351     109 -73.6241     110 -73.6241
     111 -73.6242     112 -73.6241     113 -73.5350     114 -73.5350     115 -73.6614
     116 -73.6613     117 -73.6241     118 -73.6241     119 -73.4920     120 -73.4920
     121 -73.6241     122 -73.6241     123 -73.4920     124 -73.4920     125 -73.5350
     126 -73.5350     127 -73.6614     128 -73.6614     129 -73.5350     130 -73.5350
     131 -74.1062     132 -74.1061     133 -74.1060     134 -74.1060     135 -74.2497
     136 -74.2496     137 -74.1061     138 -74.1060     139 -73.9656     140 -73.9656
     141 -74.1060     142 -74.1061     143 -97.7790     144 -97.7791     145 -97.7791
     146 -97.7791     147 -81.1570     148 -81.1570     149 -81.1569     150 -81.1570
     151 -81.1085     152 -81.1084     153 -81.1569     154 -81.1570     155 -81.1877
     156 -81.1876     157 -81.1569     158 -81.1570
 
 
 
 E-fermi :  -3.2095     XC(G=0):  -2.6232     alpha+bet : -1.8009


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1393      2.00000
      2     -27.1070      2.00000
      3     -27.1069      2.00000
      4     -27.1069      2.00000
      5     -27.1069      2.00000
      6     -27.0501      2.00000
      7     -26.4674      2.00000
      8     -26.4661      2.00000
      9     -26.3542      2.00000
     10     -26.3530      2.00000
     11     -26.3313      2.00000
     12     -26.3301      2.00000
     13     -26.3244      2.00000
     14     -26.3232      2.00000
     15     -26.2984      2.00000
     16     -26.2972      2.00000
     17     -26.2705      2.00000
     18     -26.2327      2.00000
     19     -26.2327      2.00000
     20     -26.2327      2.00000
     21     -26.2326      2.00000
     22     -26.1770      2.00000
     23     -26.1759      2.00000
     24     -26.1701      2.00000
     25     -21.3154      2.00000
     26     -21.3126      2.00000
     27     -21.2682      2.00000
     28     -21.2652      2.00000
     29     -21.2303      2.00000
     30     -21.2274      2.00000
     31     -21.1814      2.00000
     32     -21.1772      2.00000
     33     -21.1577      2.00000
     34     -21.1534      2.00000
     35     -21.1115      2.00000
     36     -21.1067      2.00000
     37     -21.0383      2.00000
     38     -21.0253      2.00000
     39     -21.0241      2.00000
     40     -21.0220      2.00000
     41     -21.0189      2.00000
     42     -20.9979      2.00000
     43     -20.4339      2.00000
     44     -20.3993      2.00000
     45     -20.3959      2.00000
     46     -20.3928      2.00000
     47     -20.3855      2.00000
     48     -20.3721      2.00000
     49     -18.8901      2.00000
     50     -18.8025      2.00000
     51     -18.7976      2.00000
     52     -18.7897      2.00000
     53     -18.7642      2.00000
     54     -18.7326      2.00000
     55     -18.5378      2.00000
     56     -18.5094      2.00000
     57     -18.5056      2.00000
     58     -18.5020      2.00000
     59     -18.4982      2.00000
     60     -18.4487      2.00000
     61     -17.9151      2.00000
     62     -17.8073      2.00000
     63     -17.8052      2.00000
     64     -17.7991      2.00000
     65     -17.7700      2.00000
     66     -17.7496      2.00000
     67     -17.5385      2.00000
     68     -17.5280      2.00000
     69     -17.5228      2.00000
     70     -17.5077      2.00000
     71     -17.5014      2.00000
     72     -17.4738      2.00000
     73     -17.3794      2.00000
     74     -17.3784      2.00000
     75     -17.3767      2.00000
     76     -17.3730      2.00000
     77     -15.6823      2.00000
     78     -15.6636      2.00000
     79     -15.6601      2.00000
     80     -15.6483      2.00000
     81     -15.5975      2.00000
     82     -15.5939      2.00000
     83     -15.5937      2.00000
     84     -15.5610      2.00000
     85     -15.5572      2.00000
     86     -15.5527      2.00000
     87     -15.5268      2.00000
     88     -15.5124      2.00000
     89     -15.4016      2.00000
     90     -15.3667      2.00000
     91     -15.3510      2.00000
     92     -15.3489      2.00000
     93     -15.3417      2.00000
     94     -15.2955      2.00000
     95     -14.1929      2.00000
     96     -14.1707      2.00000
     97     -14.1446      2.00000
     98     -14.0778      2.00000
     99     -14.0339      2.00000
    100     -14.0314      2.00000
    101     -14.0237      2.00000
    102     -14.0220      2.00000
    103     -14.0135      2.00000
    104     -14.0010      2.00000
    105     -13.9998      2.00000
    106     -13.9742      2.00000
    107     -13.8742      2.00000
    108     -13.7512      2.00000
    109     -13.7460      2.00000
    110     -13.7377      2.00000
    111     -13.6913      2.00000
    112     -13.6477      2.00000
    113     -13.1981      2.00000
    114     -13.1764      2.00000
    115     -13.1492      2.00000
    116     -13.1122      2.00000
    117     -13.0473      2.00000
    118     -13.0366      2.00000
    119     -13.0192      2.00000
    120     -12.9889      2.00000
    121     -12.9786      2.00000
    122     -12.9757      2.00000
    123     -12.9202      2.00000
    124     -12.8788      2.00000
    125     -12.5985      2.00000
    126     -12.2456      2.00000
    127     -12.2287      2.00000
    128     -12.2244      2.00000
    129     -12.1832      2.00000
    130     -12.1752      2.00000
    131     -11.7115      2.00000
    132     -11.2417      2.00000
    133     -11.2406      2.00000
    134     -11.2360      2.00000
    135     -11.1600      2.00000
    136     -11.1268      2.00000
    137     -11.1262      2.00000
    138     -11.0043      2.00000
    139     -10.9835      2.00000
    140     -10.9788      2.00000
    141     -10.9589      2.00000
    142     -10.9474      2.00000
    143     -10.9400      2.00000
    144     -10.8890      2.00000
    145     -10.8888      2.00000
    146     -10.8815      2.00000
    147     -10.8710      2.00000
    148     -10.8232      2.00000
    149     -10.7983      2.00000
    150     -10.7386      2.00000
    151     -10.7129      2.00000
    152     -10.6941      2.00000
    153     -10.6883      2.00000
    154     -10.6749      2.00000
    155     -10.6177      2.00000
    156     -10.6164      2.00000
    157     -10.6153      2.00000
    158     -10.5115      2.00000
    159     -10.5035      2.00000
    160     -10.5000      2.00000
    161     -10.4911      2.00000
    162     -10.4765      2.00000
    163     -10.4430      2.00000
    164     -10.2953      2.00000
    165     -10.2898      2.00000
    166     -10.2530      2.00000
    167     -10.1850      2.00000
    168     -10.1356      2.00000
    169     -10.1307      2.00000
    170     -10.1292      2.00000
    171     -10.1288      2.00000
    172     -10.0890      2.00000
    173     -10.0788      2.00000
    174     -10.0467      2.00000
    175     -10.0447      2.00000
    176     -10.0137      2.00000
    177     -10.0064      2.00000
    178     -10.0060      2.00000
    179     -10.0014      2.00000
    180      -9.9983      2.00000
    181      -9.9952      2.00000
    182      -9.9839      2.00000
    183      -9.9229      2.00000
    184      -9.8427      2.00000
    185      -9.7797      2.00000
    186      -9.7732      2.00000
    187      -9.7655      2.00000
    188      -9.7307      2.00000
    189      -9.6698      2.00000
    190      -9.6628      2.00000
    191      -9.5703      2.00000
    192      -9.5664      2.00000
    193      -9.5530      2.00000
    194      -9.4620      2.00000
    195      -9.4555      2.00000
    196      -9.4466      2.00000
    197      -9.4245      2.00000
    198      -9.4108      2.00000
    199      -9.4105      2.00000
    200      -9.4037      2.00000
    201      -9.3891      2.00000
    202      -9.3889      2.00000
    203      -9.3762      2.00000
    204      -9.3339      2.00000
    205      -9.3195      2.00000
    206      -9.3121      2.00000
    207      -9.3071      2.00000
    208      -9.3010      2.00000
    209      -9.2830      2.00000
    210      -9.2740      2.00000
    211      -9.2737      2.00000
    212      -9.2674      2.00000
    213      -9.2386      2.00000
    214      -9.2169      2.00000
    215      -9.2055      2.00000
    216      -9.2001      2.00000
    217      -9.1989      2.00000
    218      -9.1907      2.00000
    219      -9.1895      2.00000
    220      -9.1708      2.00000
    221      -9.1629      2.00000
    222      -9.1604      2.00000
    223      -9.1567      2.00000
    224      -9.1562      2.00000
    225      -9.1542      2.00000
    226      -9.1527      2.00000
    227      -9.1039      2.00000
    228      -9.1014      2.00000
    229      -9.0697      2.00000
    230      -9.0059      2.00000
    231      -9.0045      2.00000
    232      -9.0027      2.00000
    233      -9.0020      2.00000
    234      -8.9165      2.00000
    235      -8.8495      2.00000
    236      -8.6837      2.00000
    237      -8.6436      2.00000
    238      -8.4689      2.00000
    239      -8.3692      2.00000
    240      -8.2920      2.00000
    241      -8.2832      2.00000
    242      -8.2297      2.00000
    243      -8.2283      2.00000
    244      -8.2122      2.00000
    245      -8.1449      2.00000
    246      -8.1418      2.00000
    247      -8.1391      2.00000
    248      -8.0606      2.00000
    249      -8.0017      2.00000
    250      -7.9749      2.00000
    251      -7.9302      2.00000
    252      -7.9167      2.00000
    253      -7.8799      2.00000
    254      -7.8688      2.00000
    255      -7.8313      2.00000
    256      -7.6909      2.00000
    257      -7.6888      2.00000
    258      -7.5344      2.00000
    259      -7.5322      2.00000
    260      -7.5261      2.00000
    261      -7.4921      2.00000
    262      -7.3925      2.00000
    263      -7.2818      2.00000
    264      -7.2623      2.00000
    265      -7.2370      2.00000
    266      -7.2239      2.00000
    267      -7.1291      2.00000
    268      -7.1220      2.00000
    269      -7.1167      2.00000
    270      -7.1162      2.00000
    271      -7.0700      2.00000
    272      -7.0652      2.00000
    273      -7.0604      2.00000
    274      -7.0502      2.00000
    275      -7.0019      2.00000
    276      -6.9748      2.00000
    277      -6.9575      2.00000
    278      -6.9513      2.00000
    279      -6.9184      2.00000
    280      -6.9149      2.00000
    281      -6.9107      2.00000
    282      -6.8315      2.00000
    283      -6.8312      2.00000
    284      -6.8231      2.00000
    285      -6.8104      2.00000
    286      -6.6993      2.00000
    287      -6.6515      2.00000
    288      -6.6306      2.00000
    289      -6.5760      2.00000
    290      -6.5372      2.00000
    291      -6.5079      2.00000
    292      -6.4963      2.00000
    293      -6.4689      2.00000
    294      -6.4047      2.00000
    295      -6.0211      2.00000
    296      -6.0199      2.00000
    297      -5.9298      2.00000
    298      -5.9290      2.00000
    299      -5.8912      2.00000
    300      -5.8745      2.00000
    301      -5.8662      2.00000
    302      -5.8564      2.00000
    303      -5.6036      2.00000
    304      -5.5898      2.00000
    305      -5.5767      2.00000
    306      -5.4761      2.00000
    307      -5.4643      2.00000
    308      -5.4451      2.00000
    309      -5.3838      2.00000
    310      -5.3074      2.00000
    311      -5.2690      2.00000
    312      -5.1777      2.00000
    313      -5.1104      2.00000
    314      -5.0165      2.00000
    315      -5.0160      2.00000
    316      -5.0154      2.00000
    317      -5.0084      2.00000
    318      -5.0071      2.00000
    319      -5.0038      2.00000
    320      -5.0038      2.00000
    321      -5.0026      2.00000
    322      -4.9921      2.00000
    323      -4.7987      2.00000
    324      -4.7365      2.00000
    325      -4.6912      2.00000
    326      -4.6056      2.00000
    327      -4.4276      2.00000
    328      -4.4264      2.00000
    329      -4.4261      2.00000
    330      -4.4180      2.00000
    331      -4.4178      2.00000
    332      -4.4156      2.00000
    333      -4.3815      2.00000
    334      -4.3558      2.00000
    335      -4.3447      2.00000
    336      -4.3296      2.00000
    337      -4.3018      2.00000
    338      -4.2789      2.00000
    339      -4.2625      2.00000
    340      -4.2329      2.00000
    341      -4.0826      2.00000
    342      -4.0811      2.00000
    343      -4.0739      2.00000
    344      -3.9951      2.00000
    345      -3.9946      2.00000
    346      -3.9865      2.00000
    347      -3.6009      2.00000
    348      -3.5985      2.00000
    349      -3.5157      2.00000
    350      -3.4888      2.00000
    351      -3.4293      2.00000
    352      -3.3887      2.00000
    353      -3.3344      2.00000
    354      -3.2710      2.00000
    355      -1.3963      0.00000
    356      -1.3462      0.00000
    357      -1.3178      0.00000
    358      -1.2332      0.00000
    359      -1.1968      0.00000
    360      -1.1743      0.00000
    361      -1.1442      0.00000
    362      -1.1355      0.00000
    363      -1.1183      0.00000
    364      -1.0332      0.00000
    365      -1.0183      0.00000
    366      -0.9985      0.00000
    367      -0.2584      0.00000
    368      -0.2475      0.00000
    369      -0.0920      0.00000
    370      -0.0765      0.00000
    371      -0.0135      0.00000
    372      -0.0113      0.00000
    373       0.0153      0.00000
    374       0.0360      0.00000
    375       0.0636      0.00000
    376       0.1078      0.00000
    377       0.1723      0.00000
    378       0.1985      0.00000
    379       0.2319      0.00000
    380       0.2458      0.00000
    381       0.2715      0.00000
    382       0.3104      0.00000
    383       0.4539      0.00000
    384       0.4586      0.00000
    385       0.4803      0.00000
    386       0.5410      0.00000
    387       0.5417      0.00000
    388       0.5677      0.00000
    389       0.6088      0.00000
    390       0.8181      0.00000
    391       0.8287      0.00000
    392       0.8579      0.00000
    393       0.9308      0.00000
    394       0.9481      0.00000
    395       0.9529      0.00000
    396       1.0474      0.00000
    397       1.1149      0.00000
    398       1.1255      0.00000
    399       1.2283      0.00000
    400       1.2423      0.00000
    401       1.2565      0.00000
    402       1.2816      0.00000
    403       1.2846      0.00000
    404       1.2852      0.00000
    405       1.3020      0.00000
    406       1.3070      0.00000
    407       1.3166      0.00000
    408       1.3219      0.00000
    409       1.3340      0.00000
    410       1.3444      0.00000
    411       1.3871      0.00000
    412       1.4574      0.00000
    413       1.5482      0.00000
    414       1.5844      0.00000
    415       1.6315      0.00000
    416       1.6372      0.00000
    417       1.7054      0.00000
    418       1.7380      0.00000
    419       1.7446      0.00000
    420       1.7596      0.00000
    421       1.7763      0.00000
    422       1.7878      0.00000
    423       1.8461      0.00000
    424       1.8856      0.00000
    425       1.9336      0.00000
    426       1.9370      0.00000
    427       1.9616      0.00000
    428       1.9807      0.00000
    429       2.0232      0.00000
    430       2.0356      0.00000
    431       2.0378      0.00000
    432       2.0421      0.00000
    433       2.1226      0.00000
    434       2.1489      0.00000
    435       2.1507      0.00000
    436       2.1562      0.00000
    437       2.1771      0.00000
    438       2.2025      0.00000
    439       2.2111      0.00000
    440       2.2765      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
 
 pseudopotential strength for first ion, spin component:           1
-14.275   0.005  -0.000   0.001  -0.004 -14.390   0.005  -0.000
  0.005 -14.271  -0.003  -0.001  -0.007   0.005 -14.386  -0.003
 -0.000  -0.003 -14.262  -0.004  -0.000  -0.000  -0.003 -14.377
  0.001  -0.001  -0.004 -14.272   0.007   0.001  -0.001  -0.004
 -0.004  -0.007  -0.000   0.007 -14.266  -0.003  -0.007  -0.000
-14.390   0.005  -0.000   0.001  -0.003 -14.443   0.005  -0.000
  0.005 -14.386  -0.003  -0.001  -0.007   0.005 -14.440  -0.003
 -0.000  -0.003 -14.377  -0.004  -0.000  -0.000  -0.003 -14.432
  0.001  -0.001  -0.004 -14.387   0.007   0.001  -0.001  -0.004
 -0.003  -0.007  -0.000   0.007 -14.381  -0.003  -0.007  -0.000
  0.000   0.000   0.000   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
 -0.003  -0.001   0.003   0.000   0.005  -0.003  -0.000   0.002
  0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.004  -0.000  -0.004  -0.000   0.000   0.003
 -0.004  -0.001   0.003   0.000   0.005  -0.003  -0.001   0.003
  0.000  -0.001  -0.001  -0.001   0.000   0.000  -0.001  -0.001
 -0.001   0.000   0.004  -0.001  -0.005  -0.001   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  3.150   0.240   0.580  -0.090  -0.865  -1.161  -0.255  -0.572   0.061   0.837  -0.134   0.022  -0.088   0.098   0.448   0.020
  0.240   3.302  -0.461   0.723  -0.555  -0.255  -1.332   0.417  -0.736   0.538  -0.280   0.049  -0.102   0.525   0.100   0.026
  0.580  -0.461   5.072  -0.654   0.207  -0.572   0.417  -3.049   0.592  -0.204  -0.235   0.037   0.522  -0.080   0.740  -0.096
 -0.090   0.723  -0.654   3.817   0.419   0.061  -0.736   0.591  -1.857  -0.422  -0.397   0.069   0.100   0.745  -0.031  -0.016
 -0.865  -0.555   0.207   0.419   5.269   0.837   0.538  -0.204  -0.421  -3.210  -0.048   0.008   0.823   0.035  -0.443  -0.153
 -1.161  -0.255  -0.572   0.061   0.837   1.167   0.270   0.563  -0.033  -0.808   0.135  -0.027   0.083  -0.097  -0.432  -0.020
 -0.255  -1.332   0.417  -0.736   0.538   0.270   1.357  -0.374   0.748  -0.522   0.284  -0.060   0.095  -0.507  -0.098  -0.025
 -0.572   0.417  -3.049   0.591  -0.204   0.563  -0.374   3.022  -0.531   0.201   0.237  -0.046  -0.501   0.069  -0.711   0.105
  0.061  -0.736   0.592  -1.857  -0.421  -0.033   0.748  -0.531   1.891   0.425   0.402  -0.085  -0.098  -0.719   0.024   0.019
  0.837   0.538  -0.204  -0.422  -3.210  -0.808  -0.522   0.201   0.425   3.148   0.048  -0.010  -0.789  -0.034   0.424   0.167
 -0.134  -0.280  -0.235  -0.397  -0.048   0.135   0.284   0.237   0.402   0.048   2.833  -0.793   0.032   0.037   0.046  -0.013
  0.022   0.049   0.037   0.069   0.008  -0.027  -0.060  -0.046  -0.085  -0.010  -0.793   0.245  -0.019  -0.034  -0.027   0.005
 -0.088  -0.102   0.522   0.100   0.823   0.083   0.095  -0.501  -0.098  -0.789   0.032  -0.019   0.419   0.034   0.015  -0.087
  0.098   0.525  -0.080   0.745   0.035  -0.097  -0.507   0.069  -0.719  -0.034   0.037  -0.034   0.034   0.469   0.049  -0.007
  0.448   0.100   0.740  -0.031  -0.443  -0.432  -0.098  -0.711   0.024   0.424   0.046  -0.027   0.015   0.049   0.429  -0.003
  0.020   0.026  -0.096  -0.016  -0.153  -0.020  -0.025   0.105   0.019   0.167  -0.013   0.005  -0.087  -0.007  -0.003   0.020
 -0.016  -0.093   0.024  -0.132  -0.006   0.018   0.104  -0.021   0.147   0.007  -0.020   0.008  -0.007  -0.097  -0.010   0.002
 -0.080  -0.016  -0.136   0.015   0.085   0.089   0.019   0.149  -0.011  -0.091  -0.019   0.007  -0.003  -0.010  -0.089   0.001


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.479   0.524   9.854  10.858
  2        0.479   0.524   9.854  10.858
  3        0.479   0.524   9.854  10.858
  4        0.479   0.524   9.854  10.858
  5        0.369   0.360   9.862  10.591
  6        0.369   0.360   9.862  10.591
  7        0.374   0.381   9.298  10.053
  8        0.374   0.381   9.298  10.053
  9        0.374   0.381   9.298  10.053
 10        0.374   0.381   9.298  10.053
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.635   0.047   0.000   0.682
 24        0.635   0.047   0.000   0.682
 25        0.634   0.047   0.000   0.681
 26        0.634   0.047   0.000   0.681
 27        0.635   0.047   0.000   0.682
 28        0.635   0.047   0.000   0.682
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.676
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.668
 37        0.869   1.808   0.000   2.677
 38        0.869   1.808   0.000   2.677
 39        0.869   1.808   0.000   2.677
 40        0.869   1.808   0.000   2.677
 41        0.867   1.800   0.000   2.668
 42        0.867   1.800   0.000   2.668
 43        0.868   1.800   0.000   2.668
 44        0.868   1.800   0.000   2.668
 45        0.869   1.808   0.000   2.677
 46        0.869   1.808   0.000   2.677
 47        0.868   1.807   0.000   2.675
 48        0.868   1.807   0.000   2.675
 49        0.869   1.808   0.000   2.677
 50        0.869   1.808   0.000   2.677
 51        0.868   1.807   0.000   2.675
 52        0.868   1.807   0.000   2.675
 53        0.867   1.800   0.000   2.667
 54        0.867   1.800   0.000   2.668
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.867   1.800   0.000   2.668
 58        0.867   1.800   0.000   2.667
 59        0.862   1.796   0.000   2.658
 60        0.862   1.796   0.000   2.658
 61        0.862   1.802   0.000   2.664
 62        0.862   1.802   0.000   2.664
 63        0.862   1.802   0.000   2.664
 64        0.862   1.802   0.000   2.664
 65        0.862   1.796   0.000   2.658
 66        0.862   1.796   0.000   2.658
 67        0.862   1.797   0.000   2.659
 68        0.862   1.797   0.000   2.659
 69        0.862   1.802   0.000   2.664
 70        0.862   1.802   0.000   2.664
 71        0.862   1.800   0.000   2.662
 72        0.862   1.800   0.000   2.662
 73        0.862   1.802   0.000   2.664
 74        0.862   1.802   0.000   2.664
 75        0.862   1.800   0.000   2.662
 76        0.862   1.800   0.000   2.662
 77        0.862   1.796   0.000   2.658
 78        0.862   1.796   0.000   2.658
 79        0.862   1.797   0.000   2.659
 80        0.862   1.797   0.000   2.659
 81        0.862   1.796   0.000   2.658
 82        0.862   1.796   0.000   2.658
 83        0.851   1.736   0.000   2.588
 84        0.851   1.736   0.000   2.588
 85        0.851   1.740   0.000   2.591
 86        0.851   1.740   0.000   2.591
 87        0.851   1.740   0.000   2.591
 88        0.851   1.740   0.000   2.591
 89        0.851   1.736   0.000   2.588
 90        0.851   1.736   0.000   2.588
 91        0.851   1.735   0.000   2.586
 92        0.851   1.735   0.000   2.586
 93        0.851   1.740   0.000   2.591
 94        0.851   1.740   0.000   2.591
 95        0.851   1.741   0.000   2.592
 96        0.851   1.741   0.000   2.592
 97        0.851   1.740   0.000   2.591
 98        0.851   1.740   0.000   2.591
 99        0.851   1.741   0.000   2.592
100        0.851   1.741   0.000   2.592
101        0.851   1.736   0.000   2.588
102        0.851   1.736   0.000   2.588
103        0.851   1.735   0.000   2.586
104        0.851   1.735   0.000   2.586
105        0.851   1.736   0.000   2.588
106        0.851   1.736   0.000   2.588
107        1.241   2.628   0.000   3.869
108        1.241   2.628   0.000   3.869
109        1.244   2.620   0.000   3.864
110        1.244   2.620   0.000   3.864
111        1.244   2.620   0.000   3.864
112        1.244   2.620   0.000   3.864
113        1.241   2.628   0.000   3.869
114        1.241   2.628   0.000   3.869
115        1.243   2.625   0.000   3.868
116        1.243   2.625   0.000   3.868
117        1.244   2.620   0.000   3.864
118        1.244   2.620   0.000   3.864
119        1.243   2.619   0.000   3.862
120        1.243   2.619   0.000   3.862
121        1.244   2.620   0.000   3.864
122        1.244   2.620   0.000   3.864
123        1.243   2.619   0.000   3.862
124        1.243   2.619   0.000   3.862
125        1.241   2.628   0.000   3.869
126        1.241   2.628   0.000   3.869
127        1.243   2.625   0.000   3.868
128        1.243   2.625   0.000   3.868
129        1.241   2.628   0.000   3.869
130        1.241   2.628   0.000   3.869
131        1.258   2.544   0.000   3.802
132        1.258   2.544   0.000   3.802
133        1.258   2.544   0.000   3.802
134        1.258   2.544   0.000   3.802
135        1.259   2.546   0.000   3.805
136        1.259   2.546   0.000   3.805
137        1.258   2.544   0.000   3.802
138        1.258   2.544   0.000   3.802
139        1.257   2.538   0.000   3.795
140        1.257   2.538   0.000   3.795
141        1.258   2.544   0.000   3.802
142        1.258   2.544   0.000   3.802
143        1.593   3.533   0.000   5.126
144        1.593   3.533   0.000   5.126
145        1.593   3.533   0.000   5.126
146        1.593   3.533   0.000   5.126
147        1.560   3.587   0.000   5.147
148        1.560   3.587   0.000   5.147
149        1.560   3.587   0.000   5.147
150        1.560   3.587   0.000   5.147
151        1.560   3.585   0.000   5.145
152        1.560   3.585   0.000   5.145
153        1.560   3.587   0.000   5.147
154        1.560   3.587   0.000   5.147
155        1.560   3.589   0.000   5.148
156        1.560   3.589   0.000   5.148
157        1.560   3.587   0.000   5.147
158        1.560   3.587   0.000   5.147
------------------------------------------------
tot      151.266 284.302  96.333 531.900
 
    FORLOC:  cpu time    0.3101: real time    0.3102
    FORNL :  cpu time    4.9489: real time    4.9524
    STRESS:  cpu time    6.4549: real time    6.4576
    FORCOR:  cpu time    0.8892: real time    0.8983
    OFIELD:  cpu time    0.0016: real time    0.0021

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

         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)   -9.85711

 E6    (eV) :    -6.7069
 E8    (eV) :    -3.1502
 % E8        : 31.96
    FORVDW:  cpu time    0.9002: real time    1.1500

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   343.94230   343.94230   343.94230
  Ewald   23265.91251 22313.22650 26656.02527  1337.22773     0.44822     0.18564
  Hartree 35895.83647 35068.01708 38823.88494  1161.94043     0.34347     0.18985
  E(xc)   -3086.14066 -3086.66413 -3084.27601     0.73463     0.00044    -0.00006
  Local  -67135.78490-65360.82243-73433.92199 -2491.38967    -0.78134    -0.37678
  n-local -1024.48307 -1024.65509 -1024.06376     0.24134    -0.00022     0.00015
  augment   624.58247   625.10790   623.02144    -0.73414     0.00008     0.00002
  Kinetic 11120.60325 11126.09741 11100.45666    -7.71410    -0.01144    -0.00043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.30927    -4.27421    -4.41137    -0.04921    -0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.15910    -0.02468     0.65748     0.25701    -0.00080    -0.00162
  in kB       0.03286    -0.00510     0.13578     0.05308    -0.00017    -0.00033
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7758.01
      direct lattice vectors                 reciprocal lattice vectors
    12.782162416-18.123870373 -0.000060152     0.000001045 -0.055175115 -0.000000013
    19.240497783  0.000361947 11.123717858     0.025986362  0.018327167  0.044949254
   -19.240498241 -0.000366995 11.123594646    -0.025986650 -0.018327668  0.044949245

  length of vectors
    22.177879820 22.224622698 22.224561425     0.055175115  0.055060072  0.055060367


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.443E+03 0.312E+03 0.774E+03   -.443E+03 -.313E+03 -.775E+03   0.282E+00 0.199E+00 0.140E+01
   -.443E+03 -.312E+03 -.774E+03   0.443E+03 0.312E+03 0.775E+03   -.281E+00 -.199E+00 -.140E+01
   0.443E+03 0.312E+03 -.774E+03   -.443E+03 -.313E+03 0.775E+03   0.282E+00 0.198E+00 -.140E+01
   -.443E+03 -.312E+03 0.774E+03   0.443E+03 0.313E+03 -.775E+03   -.282E+00 -.198E+00 0.140E+01
   -.378E+02 -.267E+02 -.118E-01   0.374E+02 0.264E+02 0.113E-01   0.436E+00 0.308E+00 0.559E-03
   0.378E+02 0.267E+02 0.907E-02   -.374E+02 -.264E+02 -.877E-02   -.436E+00 -.307E+00 -.485E-03
   -.104E+04 0.361E+03 0.142E-01   0.104E+04 -.360E+03 -.141E-01   0.258E+01 -.117E+01 -.571E-04
   0.104E+04 -.361E+03 -.125E-01   -.104E+04 0.360E+03 0.123E-01   -.258E+01 0.117E+01 0.260E-03
   -.816E+01 -.110E+04 -.187E-01   0.839E+01 0.110E+04 0.190E-01   -.237E+00 0.282E+01 -.438E-03
   0.815E+01 0.110E+04 0.225E-01   -.838E+01 -.110E+04 -.227E-01   0.237E+00 -.283E+01 0.335E-03
   0.454E+02 0.568E+02 0.799E+02   -.472E+02 -.615E+02 -.830E+02   0.178E+01 0.474E+01 0.305E+01
   -.454E+02 -.568E+02 -.799E+02   0.472E+02 0.615E+02 0.830E+02   -.178E+01 -.474E+01 -.305E+01
   -.106E+03 0.167E+02 0.330E+02   0.111E+03 -.168E+02 -.358E+02   -.507E+01 0.424E-01 0.286E+01
   0.106E+03 -.167E+02 -.330E+02   -.111E+03 0.168E+02 0.358E+02   0.507E+01 -.423E-01 -.286E+01
   -.200E+02 -.106E+03 -.330E+02   0.216E+02 0.111E+03 0.358E+02   -.166E+01 -.479E+01 -.286E+01
   0.200E+02 0.106E+03 0.330E+02   -.216E+02 -.111E+03 -.358E+02   0.166E+01 0.479E+01 0.286E+01
   0.687E+02 0.237E+02 -.799E+02   -.738E+02 -.238E+02 0.830E+02   0.506E+01 0.838E-01 -.305E+01
   -.687E+02 -.237E+02 0.799E+02   0.738E+02 0.238E+02 -.830E+02   -.506E+01 -.838E-01 0.305E+01
   0.330E+02 0.233E+02 -.100E+03   -.331E+02 -.233E+02 0.106E+03   0.438E-01 0.313E-01 -.591E+01
   -.330E+02 -.233E+02 0.100E+03   0.331E+02 0.233E+02 -.106E+03   -.437E-01 -.314E-01 0.591E+01
   -.200E+02 -.106E+03 0.330E+02   0.216E+02 0.111E+03 -.358E+02   -.166E+01 -.479E+01 0.286E+01
   0.200E+02 0.106E+03 -.330E+02   -.216E+02 -.111E+03 0.358E+02   0.166E+01 0.479E+01 -.286E+01
   0.360E+02 -.106E+03 0.874E-02   -.392E+02 0.111E+03 -.921E-02   0.322E+01 -.485E+01 0.420E-03
   -.360E+02 0.106E+03 -.792E-02   0.392E+02 -.111E+03 0.832E-02   -.322E+01 0.485E+01 -.369E-03
   -.106E+03 0.167E+02 -.330E+02   0.111E+03 -.167E+02 0.358E+02   -.507E+01 0.416E-01 -.286E+01
   0.106E+03 -.167E+02 0.330E+02   -.111E+03 0.167E+02 -.358E+02   0.507E+01 -.416E-01 0.286E+01
   -.876E+02 0.695E+02 -.845E-02   0.911E+02 -.741E+02 0.885E-02   -.349E+01 0.466E+01 -.372E-03
   0.876E+02 -.695E+02 0.757E-02   -.911E+02 0.741E+02 -.796E-02   0.349E+01 -.466E+01 0.303E-03
   0.455E+02 0.568E+02 -.799E+02   -.472E+02 -.615E+02 0.830E+02   0.178E+01 0.474E+01 -.305E+01
   -.455E+02 -.568E+02 0.799E+02   0.472E+02 0.615E+02 -.830E+02   -.178E+01 -.474E+01 0.305E+01
   0.330E+02 0.233E+02 0.100E+03   -.331E+02 -.233E+02 -.106E+03   0.441E-01 0.307E-01 0.591E+01
   -.330E+02 -.233E+02 -.100E+03   0.331E+02 0.233E+02 0.106E+03   -.442E-01 -.307E-01 -.591E+01
   0.688E+02 0.238E+02 0.799E+02   -.738E+02 -.238E+02 -.830E+02   0.506E+01 0.848E-01 0.305E+01
   -.688E+02 -.238E+02 -.799E+02   0.738E+02 0.239E+02 0.830E+02   -.506E+01 -.849E-01 -.305E+01
   0.130E+03 -.726E+02 0.235E+03   -.132E+03 0.753E+02 -.238E+03   0.133E+01 -.273E+01 0.239E+01
   -.130E+03 0.726E+02 -.235E+03   0.132E+03 -.753E+02 0.238E+03   -.133E+01 0.273E+01 -.239E+01
   -.223E+03 0.143E+03 -.114E+03   0.223E+03 -.145E+03 0.117E+03   -.816E+00 0.207E+01 -.299E+01
   0.223E+03 -.143E+03 0.114E+03   -.223E+03 0.145E+03 -.117E+03   0.816E+00 -.207E+01 0.299E+01
   0.603E+02 -.258E+03 0.114E+03   -.620E+02 0.259E+03 -.117E+03   0.168E+01 -.146E+01 0.299E+01
   -.603E+02 0.258E+03 -.114E+03   0.620E+02 -.259E+03 0.117E+03   -.168E+01 0.146E+01 -.299E+01
   -.246E+02 0.147E+03 -.235E+03   0.268E+02 -.149E+03 0.238E+03   -.213E+01 0.217E+01 -.239E+01
   0.246E+02 -.147E+03 0.235E+03   -.268E+02 0.149E+03 -.238E+03   0.213E+01 -.217E+01 0.239E+01
   0.209E+03 0.147E+03 -.107E+03   -.212E+03 -.150E+03 0.107E+03   0.323E+01 0.228E+01 0.649E+00
   -.209E+03 -.147E+03 0.107E+03   0.212E+03 0.150E+03 -.107E+03   -.323E+01 -.228E+01 -.649E+00
   0.602E+02 -.258E+03 -.114E+03   -.619E+02 0.259E+03 0.117E+03   0.168E+01 -.146E+01 -.299E+01
   -.602E+02 0.258E+03 0.114E+03   0.619E+02 -.259E+03 -.117E+03   -.168E+01 0.146E+01 0.299E+01
   -.139E+03 -.251E+03 0.103E-02   0.143E+03 0.252E+03 -.701E-03   -.332E+01 -.137E+01 -.530E-03
   0.139E+03 0.251E+03 -.985E-02   -.143E+03 -.252E+03 0.973E-02   0.332E+01 0.137E+01 -.263E-04
   -.223E+03 0.143E+03 0.114E+03   0.223E+03 -.145E+03 -.117E+03   -.815E+00 0.207E+01 0.299E+01
   0.223E+03 -.143E+03 -.114E+03   -.223E+03 0.145E+03 0.117E+03   0.816E+00 -.207E+01 -.299E+01
   -.283E+03 -.471E+02 -.100E-01   0.285E+03 0.498E+02 0.984E-02   -.241E+01 -.266E+01 0.365E-03
   0.283E+03 0.471E+02 0.174E-01   -.285E+03 -.498E+02 -.174E-01   0.241E+01 0.266E+01 0.208E-03
   0.130E+03 -.726E+02 -.235E+03   -.132E+03 0.753E+02 0.238E+03   0.133E+01 -.273E+01 -.239E+01
   -.130E+03 0.726E+02 0.235E+03   0.132E+03 -.753E+02 -.238E+03   -.133E+01 0.273E+01 0.239E+01
   0.209E+03 0.147E+03 0.107E+03   -.212E+03 -.150E+03 -.107E+03   0.323E+01 0.228E+01 -.649E+00
   -.209E+03 -.147E+03 -.107E+03   0.212E+03 0.150E+03 0.107E+03   -.323E+01 -.228E+01 0.649E+00
   -.246E+02 0.147E+03 0.235E+03   0.268E+02 -.149E+03 -.238E+03   -.213E+01 0.217E+01 0.239E+01
   0.246E+02 -.147E+03 -.235E+03   -.268E+02 0.149E+03 0.238E+03   0.213E+01 -.217E+01 -.239E+01
   0.119E+03 0.104E+03 0.212E+03   -.120E+03 -.107E+03 -.214E+03   0.103E+01 0.289E+01 0.179E+01
   -.119E+03 -.104E+03 -.212E+03   0.120E+03 0.107E+03 0.214E+03   -.103E+01 -.289E+01 -.179E+01
   -.270E+03 0.641E+02 0.458E+02   0.272E+03 -.640E+02 -.473E+02   -.234E+01 -.843E-01 0.149E+01
   0.270E+03 -.641E+02 -.458E+02   -.272E+03 0.640E+02 0.473E+02   0.234E+01 0.843E-01 -.149E+01
   -.301E+02 -.275E+03 -.458E+02   0.310E+02 0.278E+03 0.473E+02   -.864E+00 -.217E+01 -.149E+01
   0.301E+02 0.275E+03 0.458E+02   -.310E+02 -.278E+03 -.473E+02   0.864E+00 0.217E+01 0.149E+01
   0.138E+03 0.773E+02 -.212E+03   -.141E+03 -.773E+02 0.214E+03   0.307E+01 0.293E-02 -.179E+01
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 -----------------------------------------------------------------------------------------------
   -.288E-02 -.175E-02 -.233E-02   0.114E-11 0.167E-11 0.483E-12   0.286E-02 0.166E-02 0.226E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     17.47081    -14.81704      8.17553        -0.007478     -0.005515      0.003687
     -4.68866     -3.30684     14.07172         0.007500      0.005410     -0.003684
     17.47086    -14.81713     14.07171        -0.007414     -0.005341     -0.003826
     -4.68871     -3.30676      8.17553         0.007472      0.005355      0.003915
     19.19530    -13.60087     11.12360        -0.001194     -0.000945      0.000071
     -6.41316     -4.52299     11.12367         0.001360      0.000780     -0.000165
     22.21307    -14.69410     11.12357         0.018891     -0.011905      0.000036
     -9.43085     -3.42984     11.12368        -0.018949      0.012292     -0.000013
     19.17843    -10.39132     11.12371        -0.005115      0.021809     -0.000105
     -6.39624     -7.73263     11.12354         0.004982     -0.021736      0.000076
     16.19933    -12.49421      5.90704         0.001030     -0.003358      0.005816
     -3.41719     -5.62966     16.34022        -0.001251      0.003008     -0.006088
     23.59874    -16.76326     13.76444         0.001546     -0.007147      0.005997
    -10.81656     -1.36060      8.48277        -0.001687      0.007163     -0.005803
     17.69436     -8.39147      8.48284        -0.006299      0.003719     -0.006082
     -4.91222     -9.73242     13.76440         0.006276     -0.003631      0.006197
     19.23217    -16.79447     16.34024        -0.002274      0.002124     -0.006132
     -6.45000     -1.32939      5.90701         0.002295     -0.002115      0.005994
     14.69762    -16.77313     13.66215        -0.002754     -0.001952     -0.007687
     -1.91549     -1.35071      8.58509         0.002830      0.001894      0.007708
     17.69480     -8.39156     13.76471        -0.006210      0.003928      0.006054
     -4.91267     -9.73231      8.48254         0.006169     -0.004045     -0.005959
     22.27133     -8.33402     11.12347         0.000752      0.005691     -0.000049
     -9.48915     -9.78991     11.12377        -0.000977     -0.005191      0.000027
     23.59880    -16.76277      8.48256         0.001816     -0.007083     -0.005965
    -10.81663     -1.36105     13.76472        -0.001428      0.007053      0.006096
     25.18912    -12.47112     11.12386         0.005300     -0.000794      0.000027
    -12.40691     -5.65278     11.12340        -0.005701      0.001281     -0.000090
     16.19893    -12.49424     16.34014         0.001231     -0.002830     -0.006012
     -3.41682     -5.62962      5.90711        -0.001264      0.002810      0.006097
     14.69744    -16.77286      8.58505        -0.002795     -0.001987      0.007701
     -1.91531     -1.35100     13.66220         0.002738      0.001971     -0.007691
     19.23204    -16.79481      5.90713        -0.002451      0.002158      0.005994
     -6.44984     -1.32901     16.34014         0.002444     -0.002198     -0.005945
     17.22573    -11.73346      7.69276        -0.012941     -0.004423     -0.008596
     -4.44358     -6.39044     14.55447         0.012909      0.005159      0.008690
     21.51511    -16.07740     13.83763         0.016956     -0.010676     -0.001981
     -8.73293     -2.04645      8.40960        -0.016852      0.010578      0.002355
     17.64106    -10.58443      8.40963        -0.004153      0.019461      0.002408
     -4.85891     -7.53946     13.83760         0.003949     -0.019605     -0.002315
     20.29333    -16.08297     14.55450        -0.008835     -0.010599      0.008425
     -7.51115     -2.04088      7.69273         0.008546      0.010254     -0.008080
     15.68688    -16.07530     11.83188        -0.008766     -0.006368      0.002143
     -2.90473     -2.04856     10.41536         0.008299      0.005980     -0.001805
     17.64123    -10.58450     13.83784        -0.004061      0.019359     -0.002662
     -4.85908     -7.53937      8.40943         0.003904     -0.019725      0.002734
     22.32009    -10.52941     11.12363         0.002998      0.012825     -0.000202
     -9.53790     -7.59450     11.12364        -0.003174     -0.013350     -0.000139
     21.51509    -16.07718      8.40944         0.017313     -0.010596      0.002123
     -8.73292     -2.04667     13.83784        -0.016986      0.010476     -0.002315
     23.13745    -11.68833     11.12370         0.012981     -0.001052      0.000175
    -10.35524     -6.43558     11.12354        -0.013896      0.001573      0.000184
     17.22570    -11.73352     14.55461        -0.012833     -0.004516      0.008010
     -4.44357     -6.39035      7.69266         0.013061      0.004361     -0.008491
     15.68682    -16.07523     10.41533        -0.008657     -0.005980     -0.002218
     -2.90469     -2.04864     11.83192         0.009095      0.006358      0.001939
     20.29326    -16.08294      7.69266        -0.008626     -0.010524     -0.007907
     -7.51109     -2.04091     14.55462         0.008898      0.010558      0.008087
     16.52948    -11.62483      6.47529         0.007189      0.010678      0.019960
     -3.74736     -6.49905     15.77197        -0.007051     -0.010560     -0.020159
     22.65153    -16.75721     14.30155        -0.009010     -0.000589      0.002567
     -9.86934     -1.36663      7.94569         0.008890      0.001008     -0.003369
     17.38211     -9.28576      7.94573        -0.003836     -0.008021     -0.003146
     -4.59999     -8.83813     14.30153         0.003450      0.007958      0.002162
     20.16195    -16.77527     15.77199         0.012341      0.003203     -0.020075
     -7.37979     -1.34859      6.47524        -0.011770     -0.003176      0.020017
     14.70977    -16.76449     12.57208         0.001594      0.001319     -0.007450
     -1.92762     -1.35938      9.67516        -0.001485     -0.000983      0.007795
     17.38240     -9.28582     14.30177        -0.003618     -0.008287      0.002850
     -4.60027     -8.83805      7.94549         0.003901      0.008473     -0.003028
     22.87546     -9.23991     11.12355        -0.000842     -0.007661      0.000245
    -10.09328     -8.88400     11.12370         0.001445      0.007155      0.000029
     22.65157    -16.75687      7.94550        -0.009641     -0.000860     -0.002863
     -9.86938     -1.36696     14.30177         0.008756      0.001180      0.003084
     24.53854    -11.59797     11.12379        -0.006709      0.001232     -0.000114
    -11.75635     -6.52592     11.12346         0.007762     -0.002198      0.000173
     16.52930    -11.62485     15.77200         0.007153      0.009853     -0.020023
     -3.74718     -6.49901      6.47526        -0.007059     -0.010023      0.019864
     14.70965    -16.76433      9.67512         0.001741      0.001032      0.007886
     -1.92753     -1.35953     12.57213        -0.001631     -0.001074     -0.007693
     20.16187    -16.77541      6.47528         0.012204      0.002917      0.019638
     -7.37968     -1.34843     15.77201        -0.012518     -0.003206     -0.020357
     16.27654    -10.34102      6.02824        -0.001850     -0.023941     -0.000209
     -3.49443     -7.78286     16.21902         0.001501      0.023791      0.000003
     22.51653    -17.43671     15.49501         0.014592     -0.000469     -0.011410
     -9.73435     -0.68711      6.75222        -0.014314     -0.000226      0.012124
     16.69670     -9.18484      6.75226         0.004920      0.013763      0.012175
     -3.91461     -8.93905     15.49499        -0.004186     -0.013330     -0.010993
     21.28640    -17.44443     16.21903        -0.023498      0.006350      0.000471
     -8.50422     -0.67941      6.02820         0.023046     -0.006139     -0.000531
     13.75246    -17.43957     11.83786         0.001002      0.000417      0.011125
     -0.97032     -0.68429     10.40940        -0.001321     -0.000798     -0.011227
     16.69690     -9.18487     15.49517         0.004532      0.013452     -0.011766
     -3.91475     -8.93899      6.75210        -0.004610     -0.013754      0.011664
     24.25342     -9.16057     11.12362        -0.012341      0.010528     -0.000170
    -11.47123     -8.96335     11.12366         0.012362     -0.009937     -0.000238
     22.51655    -17.43653      6.75213         0.014573     -0.000236      0.011448
     -9.73437     -0.68730     15.49515        -0.014373     -0.000108     -0.011722
     25.07579    -10.32658     11.12375         0.005104     -0.015708      0.000016
    -12.29359     -7.79732     11.12351        -0.005321      0.015438     -0.000049
     16.27646    -10.34103     16.21907        -0.001707     -0.023870      0.000226
     -3.49432     -7.78283      6.02819         0.001671      0.023846      0.000059
     13.75242    -17.43953     10.40935         0.001321      0.001262     -0.011305
     -0.97029     -0.68434     11.83791        -0.001022     -0.000962      0.011242
     21.28634    -17.44453      6.02822        -0.023049      0.006750      0.000309
     -8.50416     -0.67932     16.21906         0.023142     -0.006334      0.000202
     17.63068    -12.81387      8.41848        -0.000190     -0.001242      0.015656
     -4.84852     -5.31002     13.82874         0.000268      0.000904     -0.015643
     21.31738    -15.33372     12.71510        -0.001155     -0.005088     -0.005620
     -8.53520     -2.79013      9.53214         0.001089      0.005140      0.005641
     18.27526    -11.02032      9.53215        -0.005305      0.000940      0.005442
     -5.49312     -7.10358     12.71508         0.005755     -0.000578     -0.005173
     19.41151    -15.33891     13.82874        -0.001320      0.000354     -0.015434
     -6.62934     -2.78496      8.41849         0.001447     -0.000114      0.015329
     16.75559    -15.32163     12.22359        -0.000313     -0.000088     -0.004159
     -3.97344     -2.80224     10.02365         0.000401      0.000033      0.004496
     18.27544    -11.02039     12.71532        -0.005522      0.001270     -0.005257
     -5.49328     -7.10350      9.53196         0.005654     -0.000750      0.004972
     21.02853    -10.95135     11.12359        -0.004037     -0.000954     -0.000005
     -8.24634     -7.17259     11.12366         0.004242      0.001218      0.000091
     21.31737    -15.33347      9.53195        -0.001334     -0.005326      0.005462
     -8.53520     -2.79039     12.71533         0.000942      0.005287     -0.005674
     22.30651    -12.76335     11.12370        -0.002708     -0.003831     -0.000034
     -9.52429     -5.36056     11.12356         0.002609      0.003196     -0.000136
     17.63056    -12.81393     13.82881        -0.000179     -0.001343     -0.015315
     -4.84843     -5.30995      8.41845        -0.000021      0.001518      0.015835
     16.75549    -15.32150     10.02362        -0.000055     -0.000143      0.004455
     -3.97335     -2.80237     12.22363         0.000138      0.000094     -0.004595
     19.41141    -15.33894      8.41845        -0.000983      0.000378      0.015742
     -6.62925     -2.78492     13.82882         0.001260     -0.000360     -0.015422
     18.25649    -12.35713      9.51362        -0.008047      0.007400      0.004408
     -5.47432     -5.76676     12.73359         0.007958     -0.007652     -0.004077
     20.05181    -14.90271     12.73360         0.004341     -0.010282     -0.004211
     -7.26963     -3.22114      9.51364        -0.004544      0.010254      0.004066
     17.37464    -14.88494     11.12361        -0.008679     -0.006099     -0.000288
     -4.59248     -3.23894     11.12364         0.008342      0.006060     -0.000118
     18.25650    -12.35719     12.73374        -0.008083      0.007293     -0.004083
     -5.47435     -5.76669      9.51354         0.008091     -0.007452      0.003959
     21.04686    -12.29509     11.12363         0.006145      0.004349      0.000042
     -8.26465     -5.82885     11.12362        -0.005923     -0.004039     -0.000001
     20.05175    -14.90262      9.51353         0.004260     -0.010118      0.004044
     -7.26959     -3.22125     12.73375        -0.004269      0.010248     -0.003936
     16.43433    -15.54808      6.40291        -0.016947     -0.011904      0.009244
     -3.65216     -2.57581     15.84433         0.016963      0.011907     -0.009211
     16.43433    -15.54814     15.84431        -0.016892     -0.011993     -0.009236
     -3.65216     -2.57575      6.40295         0.016941      0.012002      0.009156
     16.43111     -7.91490      6.28479         0.000470      0.009994      0.001265
     -3.64904    -10.20898     15.96249        -0.000455     -0.010319     -0.001312
     23.62364    -18.11315     15.96250         0.010044     -0.003035     -0.001297
    -10.84146     -0.01069      6.28473        -0.010062      0.003131      0.001238
     12.78212    -18.12382      9.70692        -0.000082     -0.000018     -0.008498
      0.00002     -0.00005     12.54035         0.000059      0.000035      0.008222
     -3.64930    -10.20894      6.28459        -0.000229     -0.010356      0.001078
     16.43147     -7.91493     15.96269         0.000152      0.010748     -0.001094
      7.21022    -10.22339      0.00011         0.006739     -0.009400      0.000018
      5.57198     -7.90053     22.24709        -0.006937      0.009604      0.000185
     23.62375    -18.11281      6.28462         0.009679     -0.003432      0.000935
    -10.84157     -0.01103     15.96267        -0.009664      0.003200     -0.001348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000094     -0.000067


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1148.60423479 eV

  energy  without entropy=    -1148.60423479  energy(sigma->0) =    -1148.60423479
 


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


    POTLOK:  cpu time    0.7123: real time    0.7128


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


 stress matrix after NEB project (eV)
      0.15910      0.25701     -0.00162
      0.25701     -0.02468     -0.00080
     -0.00162     -0.00080      0.65748
  FORCES: max atom, RMS     0.024345    0.014307
  FORCE total and by dimension    0.179832    0.023941
  Stress total and by dimension    0.768318    0.657480
 writing wavefunctions
     LOOP+:  cpu time   75.6971: real time   76.2786
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.479   0.524   9.854  10.858
  2        0.479   0.524   9.854  10.858
  3        0.479   0.524   9.854  10.858
  4        0.479   0.524   9.854  10.858
  5        0.369   0.360   9.862  10.591
  6        0.369   0.360   9.862  10.591
  7        0.374   0.381   9.298  10.053
  8        0.374   0.381   9.298  10.053
  9        0.374   0.381   9.298  10.053
 10        0.374   0.381   9.298  10.053
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.635   0.047   0.000   0.682
 24        0.635   0.047   0.000   0.682
 25        0.634   0.047   0.000   0.681
 26        0.634   0.047   0.000   0.681
 27        0.635   0.047   0.000   0.682
 28        0.635   0.047   0.000   0.682
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.676
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.668
 37        0.869   1.808   0.000   2.677
 38        0.869   1.808   0.000   2.677
 39        0.869   1.808   0.000   2.677
 40        0.869   1.808   0.000   2.677
 41        0.867   1.800   0.000   2.668
 42        0.867   1.800   0.000   2.668
 43        0.868   1.800   0.000   2.668
 44        0.868   1.800   0.000   2.668
 45        0.869   1.808   0.000   2.677
 46        0.869   1.808   0.000   2.677
 47        0.868   1.807   0.000   2.675
 48        0.868   1.807   0.000   2.675
 49        0.869   1.808   0.000   2.677
 50        0.869   1.808   0.000   2.677
 51        0.868   1.807   0.000   2.675
 52        0.868   1.807   0.000   2.675
 53        0.867   1.800   0.000   2.667
 54        0.867   1.800   0.000   2.668
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.867   1.800   0.000   2.668
 58        0.867   1.800   0.000   2.667
 59        0.862   1.796   0.000   2.658
 60        0.862   1.796   0.000   2.658
 61        0.862   1.802   0.000   2.664
 62        0.862   1.802   0.000   2.664
 63        0.862   1.802   0.000   2.664
 64        0.862   1.802   0.000   2.664
 65        0.862   1.796   0.000   2.658
 66        0.862   1.796   0.000   2.658
 67        0.862   1.797   0.000   2.659
 68        0.862   1.797   0.000   2.659
 69        0.862   1.802   0.000   2.664
 70        0.862   1.802   0.000   2.664
 71        0.862   1.800   0.000   2.662
 72        0.862   1.800   0.000   2.662
 73        0.862   1.802   0.000   2.664
 74        0.862   1.802   0.000   2.664
 75        0.862   1.800   0.000   2.662
 76        0.862   1.800   0.000   2.662
 77        0.862   1.796   0.000   2.658
 78        0.862   1.796   0.000   2.658
 79        0.862   1.797   0.000   2.659
 80        0.862   1.797   0.000   2.659
 81        0.862   1.796   0.000   2.658
 82        0.862   1.796   0.000   2.658
 83        0.851   1.736   0.000   2.588
 84        0.851   1.736   0.000   2.588
 85        0.851   1.740   0.000   2.591
 86        0.851   1.740   0.000   2.591
 87        0.851   1.740   0.000   2.591
 88        0.851   1.740   0.000   2.591
 89        0.851   1.736   0.000   2.588
 90        0.851   1.736   0.000   2.588
 91        0.851   1.735   0.000   2.586
 92        0.851   1.735   0.000   2.586
 93        0.851   1.740   0.000   2.591
 94        0.851   1.740   0.000   2.591
 95        0.851   1.741   0.000   2.592
 96        0.851   1.741   0.000   2.592
 97        0.851   1.740   0.000   2.591
 98        0.851   1.740   0.000   2.591
 99        0.851   1.741   0.000   2.592
100        0.851   1.741   0.000   2.592
101        0.851   1.736   0.000   2.588
102        0.851   1.736   0.000   2.588
103        0.851   1.735   0.000   2.586
104        0.851   1.735   0.000   2.586
105        0.851   1.736   0.000   2.588
106        0.851   1.736   0.000   2.588
107        1.241   2.628   0.000   3.869
108        1.241   2.628   0.000   3.869
109        1.244   2.620   0.000   3.864
110        1.244   2.620   0.000   3.864
111        1.244   2.620   0.000   3.864
112        1.244   2.620   0.000   3.864
113        1.241   2.628   0.000   3.869
114        1.241   2.628   0.000   3.869
115        1.243   2.625   0.000   3.868
116        1.243   2.625   0.000   3.868
117        1.244   2.620   0.000   3.864
118        1.244   2.620   0.000   3.864
119        1.243   2.619   0.000   3.862
120        1.243   2.619   0.000   3.862
121        1.244   2.620   0.000   3.864
122        1.244   2.620   0.000   3.864
123        1.243   2.619   0.000   3.862
124        1.243   2.619   0.000   3.862
125        1.241   2.628   0.000   3.869
126        1.241   2.628   0.000   3.869
127        1.243   2.625   0.000   3.868
128        1.243   2.625   0.000   3.868
129        1.241   2.628   0.000   3.869
130        1.241   2.628   0.000   3.869
131        1.258   2.544   0.000   3.802
132        1.258   2.544   0.000   3.802
133        1.258   2.544   0.000   3.802
134        1.258   2.544   0.000   3.802
135        1.259   2.546   0.000   3.805
136        1.259   2.546   0.000   3.805
137        1.258   2.544   0.000   3.802
138        1.258   2.544   0.000   3.802
139        1.257   2.538   0.000   3.795
140        1.257   2.538   0.000   3.795
141        1.258   2.544   0.000   3.802
142        1.258   2.544   0.000   3.802
143        1.593   3.533   0.000   5.126
144        1.593   3.533   0.000   5.126
145        1.593   3.533   0.000   5.126
146        1.593   3.533   0.000   5.126
147        1.560   3.587   0.000   5.147
148        1.560   3.587   0.000   5.147
149        1.560   3.587   0.000   5.147
150        1.560   3.587   0.000   5.147
151        1.560   3.585   0.000   5.145
152        1.560   3.585   0.000   5.145
153        1.560   3.587   0.000   5.147
154        1.560   3.587   0.000   5.147
155        1.560   3.589   0.000   5.148
156        1.560   3.589   0.000   5.148
157        1.560   3.587   0.000   5.147
158        1.560   3.587   0.000   5.147
------------------------------------------------
tot      151.266 284.302  96.333 531.900
 

 total amount of memory used by VASP on root node   176760. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36986. kBytes
   fftplans  :      24606. kBytes
   grid      :      62805. kBytes
   one-center:        124. kBytes
   wavefun   :      22239. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      226.832
                            User time (sec):      220.457
                          System time (sec):        6.375
                         Elapsed time (sec):      230.265
  
                   Maximum memory used (kb):      362436.
                   Average memory used (kb):           0.
  
                          Minor page faults:       115252
                          Major page faults:            6
                 Voluntary context switches:        34143
