 vasp.5.4.1 24Jun15 (build Nov 04 2015 15:37:08) gamma-only                     
  
 executed on           IFC91_ompi date 2018.02.03  23:58:43
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    3 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE I 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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 I 08Apr2002                   
   VRHFIN =I : s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   315.8678 eV,   23.2156 Ry                                         
                                                                                
   TITEL  = PAW_PBE I 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  126.904; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.810; RWIGS  =    1.487    wigner-seitz radius (au A)           
   ENMAX  =  175.647; ENMIN  =  131.735 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  370.139                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    2.170    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -32976.3739   2.0000                                         
     2  0  0.50     -5094.5933   2.0000                                         
     2  1  1.50     -4572.0131   6.0000                                         
     3  0  0.50     -1028.2813   2.0000                                         
     3  1  1.50      -859.0250   6.0000                                         
     3  2  2.50      -605.7620  10.0000                                         
     4  0  0.50      -180.5540   2.0000                                         
     4  1  1.50      -127.5306   6.0000                                         
     4  2  2.50       -50.2720  10.0000                                         
     5  0  0.50       -17.4058   2.0000                                         
     5  1  0.50        -7.0851   5.0000                                         
     5  2  1.50        -7.0750   0.0000                                         
     4  3  2.50        -7.0750   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.4058016     23  2.300                                             
     0    -18.7663842     23  2.300                                             
     1     -7.0850686     23  2.300                                             
     1     -4.2150896     23  2.300                                             
     2     -7.0750295     23  2.300                                             
     3     -1.3605826     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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 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 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 Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE I 08Apr2002                   :
 energy of atom  4       EATOM= -315.8678
 kinetic energy error for atom=    0.0009 (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 O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  I  N  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
 


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


 ion  position               nearest neighbor table
   1  0.433  0.184  0.099- 105 1.99  98 2.59  15 2.60  13 2.60   3 2.62 103 2.71  97 2.94
   2  0.759  0.065  0.069- 113 1.88 106 1.88 102 3.04
   3  0.416  0.318  0.250- 108 1.99  97 2.58  13 2.58  15 2.60   1 2.62 104 2.70  98 3.00
   4  0.503  0.433  0.692- 116 1.88 109 1.88 101 3.05
   5  0.749  0.835  0.939- 111 1.99   7 2.57 100 2.58   9 2.59  11 2.64 102 2.74  99 2.88
   6  0.195  0.190  0.258- 110 1.88 112 1.88 104 3.07
   7  0.599  0.665  0.913- 114 1.99   5 2.57  99 2.60   9 2.61  11 2.64 101 2.69 100 3.03
   8  0.567  0.308  0.002- 107 1.89 115 1.89 103 3.06
   9  0.567  0.816  0.902- 117 1.98 102 2.57   5 2.59  11 2.60   7 2.61  99 2.71 101 2.97
  10  0.243  0.938  0.934- 125 1.88 118 1.89  98 3.05
  11  0.587  0.692  0.751- 120 2.00   9 2.60 101 2.60   5 2.64   7 2.64 100 2.70 102 2.87
  12  0.492  0.558  0.303- 121 1.89 128 1.89  97 3.05
  13  0.252  0.167  0.072- 123 1.99   3 2.58 104 2.59   1 2.60  15 2.62  98 2.69 103 3.01
  14  0.809  0.833  0.734- 129 1.82 124 1.93 122 1.93
  15  0.399  0.333  0.084- 126 1.99 103 2.58   1 2.60   3 2.60  13 2.62  97 2.72 104 2.96
  16  0.431  0.690  0.997- 119 1.88 127 1.88  99 3.06
  17  0.731  0.288  0.969-  67 1.10
  18  0.722  0.159  0.912-  67 1.10
  19  0.824  0.265  0.039-  67 1.10
  20  0.502  0.044  0.166-  68 1.10
  21  0.639  0.102  0.241-  68 1.10
  22  0.568  0.975  0.121-  68 1.10
  23  0.181  0.212  0.441-  71 1.10
  24  0.254  0.341  0.562-  71 1.10
  25  0.274  0.232  0.556-  71 1.10
  26  0.623  0.453  0.456-  72 1.10
  27  0.640  0.395  0.536-  72 1.10
  28  0.647  0.523  0.590-  72 1.10
  29  0.943  0.261  0.232-  75 1.10
  30  0.063  0.308  0.223-  75 1.10
  31  0.058  0.284  0.325-  75 1.10
  32  0.958  0.835  0.005-  76 1.10
  33  0.039  0.897  0.142-  76 1.10
  34  0.092  0.944  0.068-  76 1.10
  35  0.470  0.238  0.680-  79 1.10
  36  0.412  0.192  0.754-  79 1.10
  37  0.539  0.214  0.773-  79 1.10
  38  0.667  0.664  0.120-  80 1.10
  39  0.743  0.602  0.138-  80 1.10
  40  0.622  0.553  0.143-  80 1.10
  41  0.264  0.708  0.025-  83 1.10
  42  0.278  0.840  0.087-  83 1.10
  43  0.174  0.737  0.959-  83 1.10
  44  0.499  0.957  0.835-  84 1.10
  45  0.362  0.898  0.758-  84 1.10
  46  0.432  0.025  0.878-  84 1.10
  47  0.814  0.784  0.545-  87 1.10
  48  0.742  0.649  0.430-  87 1.10
  49  0.717  0.751  0.427-  87 1.10
  50  0.379  0.547  0.545-  88 1.10
  51  0.360  0.603  0.464-  88 1.10
  52  0.353  0.475  0.411-  88 1.10
  53  0.058  0.743  0.769-  91 1.10
  54  0.937  0.694  0.777-  91 1.10
  55  0.943  0.723  0.677-  91 1.10
  56  0.047  0.171  0.002-  92 1.10
  57  0.961  0.104  0.865-  92 1.10
  58  0.914  0.062  0.944-  92 1.10
  59  0.530  0.759  0.318-  95 1.10
  60  0.587  0.807  0.246-  95 1.10
  61  0.460  0.783  0.226-  95 1.10
  62  0.333  0.336  0.877-  96 1.10
  63  0.259  0.398  0.859-  96 1.10
  64  0.380  0.446  0.854-  96 1.10
  65  0.598  0.114  0.105- 105 1.33 106 1.37  68 1.48
  66  0.672  0.191  0.032- 107 1.34 106 1.36  67 1.48
  67  0.741  0.228  0.986-  17 1.10  19 1.10  18 1.10  66 1.48
  68  0.575  0.055  0.161-  20 1.10  22 1.10  21 1.10  65 1.48
  69  0.492  0.384  0.483- 108 1.33 109 1.37  72 1.48
  70  0.341  0.308  0.480- 110 1.34 109 1.36  71 1.48
  71  0.258  0.271  0.512-  23 1.10  25 1.10  24 1.10  70 1.48
  72  0.607  0.443  0.518-  26 1.10  28 1.10  27 1.10  69 1.48
  73  0.985  0.992  0.100- 111 1.33 112 1.37  76 1.48
  74  0.982  0.140  0.174- 113 1.34 112 1.36  75 1.48
  75  0.013  0.255  0.242-  29 1.10  31 1.10  30 1.10  74 1.48
  76  0.020  0.912  0.077-  32 1.10  34 1.10  33 1.10  73 1.48
  77  0.608  0.508  0.990- 114 1.34 115 1.37  80 1.48
  78  0.534  0.360  0.840- 116 1.34 115 1.36  79 1.48
  79  0.486  0.244  0.757-  35 1.10  37 1.10  36 1.10  78 1.48
  80  0.663  0.586  0.104-  38 1.10  40 1.10  39 1.10  77 1.48
  81  0.402  0.886  0.894- 117 1.34 118 1.37  84 1.48
  82  0.326  0.808  0.966- 119 1.34 118 1.36  83 1.48
  83  0.257  0.771  0.012-  41 1.10  43 1.10  42 1.10  82 1.48
  84  0.426  0.945  0.839-  44 1.10  46 1.10  45 1.10  81 1.48
  85  0.508  0.613  0.515- 120 1.34 121 1.37  88 1.48
  86  0.657  0.686  0.513- 122 1.34 121 1.36  87 1.48
  87  0.737  0.719  0.477-  47 1.10  49 1.10  48 1.10  86 1.48
  88  0.394  0.556  0.482-  50 1.10  52 1.10  51 1.10  85 1.48
  89  0.019  0.013  0.908- 123 1.33 124 1.37  92 1.48
  90  0.020  0.864  0.830- 125 1.34 124 1.36  91 1.48
  91  0.988  0.750  0.759-  53 1.10  55 1.10  54 1.10  90 1.48
  92  0.984  0.093  0.932-  56 1.10  58 1.10  57 1.10  89 1.48
  93  0.394  0.492  0.007- 126 1.34 127 1.37  96 1.48
  94  0.467  0.638  0.158- 128 1.34 127 1.36  95 1.48
  95  0.514  0.753  0.242-  59 1.10  61 1.10  60 1.10  94 1.48
  96  0.339  0.413  0.893-  62 1.10  64 1.10  63 1.10  93 1.48
  97  0.589  0.418  0.244-   3 2.58  15 2.72   1 2.94  12 3.05
  98  0.328  0.079  0.170-   1 2.59  13 2.69   3 3.00  10 3.05
  99  0.668  0.840  0.089-   7 2.60   9 2.71   5 2.88  16 3.06
 100  0.751  0.667  0.821-   5 2.58  11 2.70   7 3.03
 101  0.413  0.580  0.752-  11 2.60   7 2.69   9 2.97   4 3.05
 102  0.673  0.921  0.833-   9 2.57   5 2.74  11 2.87   2 3.04
 103  0.330  0.157  0.911-  15 2.58   1 2.71  13 3.01   8 3.06
 104  0.255  0.345  0.176-  13 2.59   3 2.70  15 2.96   6 3.07
 105  0.552  0.167  0.085-  65 1.33 107 1.38   1 1.99
 106  0.673  0.126  0.072-  66 1.36  65 1.37   2 1.88
 107  0.600  0.217  0.040-  66 1.34 105 1.38   8 1.89
 108  0.419  0.331  0.383-  69 1.33 110 1.38   3 1.99
 109  0.446  0.373  0.546-  70 1.36  69 1.37   4 1.88
 110  0.323  0.281  0.382-  70 1.34 108 1.38   6 1.88
 111  0.885  0.966  0.055-  73 1.33 113 1.38   5 1.99
 112  0.048  0.100  0.174-  74 1.36  73 1.37   6 1.88
 113  0.883  0.060  0.103-  74 1.34 111 1.38   2 1.88
 114  0.590  0.534  0.917-  77 1.34 116 1.38   7 1.99
 115  0.572  0.399  0.944-  78 1.36  77 1.37   8 1.89
 116  0.544  0.440  0.821-  78 1.34 114 1.38   4 1.88
 117  0.447  0.831  0.913-  81 1.34 119 1.38   9 1.98
 118  0.327  0.874  0.927-  82 1.36  81 1.37  10 1.89
 119  0.398  0.781  0.958-  82 1.34 117 1.38  16 1.88
 120  0.583  0.669  0.614-  85 1.34 122 1.37  11 2.00
 121  0.551  0.620  0.449-  86 1.36  85 1.37  12 1.89
 122  0.677  0.715  0.612-  86 1.34 120 1.37  14 1.93
 123  0.117  0.037  0.953-  89 1.33 125 1.38  13 1.99
 124  0.955  0.905  0.832-  90 1.36  89 1.37  14 1.93
 125  0.118  0.943  0.903-  90 1.34 123 1.38  10 1.88
 126  0.412  0.464  0.080-  93 1.34 128 1.38  15 1.99
 127  0.428  0.600  0.053-  94 1.36  93 1.37  16 1.88
 128  0.458  0.558  0.176-  94 1.34 126 1.38  12 1.89
 129  0.825  0.935  0.697-  14 1.82
 

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=    333
   number of dos      NEDOS =    301   number of ions     NIONS =    129
   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=  35735
   dimension x,y,z NGX =   120 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   240 NGYF=  240 NGZF=  240
   support grid    NGXF=   240 NGYF=  240 NGZF=  240
   ions per type =              16  48  32   8  24   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.96, 12.96, 12.92 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.92, 25.91, 25.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   114 NGY =  115 NGZ =  115
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  I  N  O                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  28.62 28.63 28.71*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   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
 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=  -0.541E-26a.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 =  63.55  1.00 12.01126.90 14.00 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  7.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -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
   NELECT =     534.0000    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 =  0.75E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.80       147.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.940926  1.778091 12.045794  0.885341
  Thomas-Fermi vector in A             =   2.068386
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           66
 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 :     2812.55
      direct lattice vectors                 reciprocal lattice vectors
    15.392100000  0.000000000  0.000000000     0.064968393  0.025663800  0.035942457
    -5.657246025 14.321424870  0.000000000     0.000000000  0.069825454  0.042238708
    -4.009829115 -7.718141036 12.758976906     0.000000000  0.000000000  0.078376190

  length of vectors
    15.392100000 15.398300000 15.441500001     0.078558150  0.081607001  0.078376190


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2812.55
      direct lattice vectors                 reciprocal lattice vectors
    15.392100000  0.000000000  0.000000000     0.064968393  0.025663800  0.035942457
    -5.657246025 14.321424870  0.000000000     0.000000000  0.069825454  0.042238708
    -4.009829115 -7.718141036 12.758976906     0.000000000  0.000000000  0.078376190

  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) 
   0.43277552  0.18405710  0.09905105
   0.75908194  0.06466602  0.06851255
   0.41634725  0.31784728  0.24960622
   0.50348447  0.43344631  0.69187757
   0.74850826  0.83497976  0.93933629
   0.19450054  0.18977406  0.25809906
   0.59926100  0.66500943  0.91283024
   0.56652437  0.30848211  0.00151893
   0.56694686  0.81649725  0.90236937
   0.24253671  0.93766279  0.93355604
   0.58727762  0.69156293  0.75143956
   0.49221941  0.55823943  0.30263947
   0.25194030  0.16745676  0.07207945
   0.80919659  0.83251370  0.73381432
   0.39924853  0.33263713  0.08400438
   0.43119753  0.69028167  0.99678368
   0.73072837  0.28811211  0.96919918
   0.72195962  0.15865517  0.91228161
   0.82412997  0.26527085  0.03933544
   0.50210705  0.04365789  0.16580718
   0.63918718  0.10172555  0.24114159
   0.56783143  0.97511565  0.12112962
   0.18145866  0.21183933  0.44144840
   0.25428356  0.34061837  0.56216263
   0.27350168  0.23231491  0.55626874
   0.62252417  0.45301257  0.45617921
   0.63976157  0.39527141  0.53563542
   0.64654608  0.52252535  0.58987488
   0.94263074  0.26072367  0.23160556
   0.06328121  0.30838001  0.22259779
   0.05842570  0.28382323  0.32518752
   0.95830183  0.83468120  0.00516499
   0.03858200  0.89712162  0.14185150
   0.09207726  0.94414349  0.06845690
   0.46957644  0.23812712  0.68041898
   0.41238966  0.19183855  0.75368425
   0.53899399  0.21395949  0.77279550
   0.66739603  0.66377856  0.12016167
   0.74299644  0.60199117  0.13798677
   0.62188456  0.55308312  0.14322857
   0.26430058  0.70815321  0.02528886
   0.27759134  0.83953018  0.08653358
   0.17422325  0.73666234  0.95881434
   0.49896703  0.95654322  0.83470643
   0.36212505  0.89808072  0.75799024
   0.43237024  0.02463758  0.87797635
   0.81377429  0.78415293  0.54541207
   0.74236797  0.64897682  0.43044987
   0.71656316  0.75120566  0.42746374
   0.37923402  0.54697443  0.54512521
   0.36043524  0.60305840  0.46437031
   0.35271038  0.47540700  0.41079783
   0.05805053  0.74335972  0.76861649
   0.93743873  0.69404697  0.77727157
   0.94272311  0.72273351  0.67697826
   0.04727866  0.17076920  0.00249001
   0.96125292  0.10415748  0.86545497
   0.91368080  0.06231594  0.94388054
   0.52971889  0.75872593  0.31778332
   0.58729788  0.80702998  0.24589589
   0.46008360  0.78327286  0.22591623
   0.33340844  0.33553023  0.87682265
   0.25860430  0.39811434  0.85928912
   0.37951486  0.44606887  0.85357236
   0.59790950  0.11384809  0.10518555
   0.67231896  0.19116208  0.03185914
   0.74111383  0.22804149  0.98562840
   0.57487579  0.05476622  0.16094943
   0.49195807  0.38436140  0.48262177
   0.34125476  0.30758630  0.47989976
   0.25783238  0.27088091  0.51155591
   0.60668459  0.44261994  0.51801959
   0.98450814  0.99162472  0.10018201
   0.98164445  0.13965652  0.17423889
   0.01309655  0.25458229  0.24222945
   0.02028617  0.91232921  0.07700226
   0.60773144  0.50772669  0.98968515
   0.53376833  0.35979369  0.83965275
   0.48605149  0.24449917  0.75682557
   0.66260359  0.58617859  0.10419252
   0.40183223  0.88582011  0.89395569
   0.32615590  0.80787788  0.96620835
   0.25668018  0.77074675  0.01172194
   0.42575896  0.94516807  0.83858840
   0.50795138  0.61307412  0.51519335
   0.65658491  0.68568172  0.51271274
   0.73745812  0.71926504  0.47741681
   0.39366111  0.55588916  0.48217502
   0.01852950  0.01275016  0.90792076
   0.01990127  0.86404272  0.83029228
   0.98777027  0.74960247  0.75923015
   0.98367776  0.09263912  0.93226519
   0.39386436  0.49157821  0.00739950
   0.46681705  0.63849595  0.15816785
   0.51352067  0.75322599  0.24175763
   0.33879208  0.41336733  0.89282629
   0.58903169  0.41796146  0.24427821
   0.32800112  0.07915179  0.16961940
   0.66826350  0.83975864  0.08863407
   0.75137398  0.66695709  0.82147966
   0.41343541  0.57998087  0.75182125
   0.67272188  0.92089263  0.83337873
   0.33017182  0.15694226  0.91104797
   0.25475881  0.34505401  0.17584482
   0.55163718  0.16725314  0.08524116
   0.67314156  0.12572779  0.07162878
   0.59989845  0.21740330  0.03953609
   0.41889300  0.33110828  0.38346570
   0.44629917  0.37283113  0.54578984
   0.32304680  0.28123571  0.38170929
   0.88496974  0.96571552  0.05532967
   0.04783705  0.10043280  0.17424673
   0.88313135  0.05980447  0.10334293
   0.59027191  0.53447652  0.91650765
   0.57217269  0.39858384  0.94444485
   0.54407424  0.44024368  0.82104702
   0.44708344  0.83136592  0.91327620
   0.32654277  0.87429244  0.92740900
   0.39801941  0.78083762  0.95825630
   0.58292330  0.66891185  0.61395753
   0.55114733  0.62044601  0.44931816
   0.67707959  0.71495414  0.61196756
   0.11729646  0.03694834  0.95302391
   0.95506062  0.90460104  0.83212471
   0.11833059  0.94254896  0.90272050
   0.41240534  0.46436792  0.07999858
   0.42803874  0.60044219  0.05341024
   0.45779648  0.55776242  0.17583542
   0.82510665  0.93478159  0.69729023
 
 position of ions in cartesian coordinates  (Angst):
   5.22289000  1.87147000  1.26379000
  11.04331000  0.39732000  0.87415000
   3.60944000  2.62553000  3.18472000
   2.52326000  0.86756000  8.82765000
   3.03085000  4.70817000 11.98497000
   0.88524000  0.72579000  3.29308000
   1.80147000  2.47853000 11.64678000
   6.96875000  4.40618000  0.01938000
   0.48903000  4.72879000 11.51331000
  -5.31484000  6.22335000 11.91122000
   2.11395000  4.10445000  9.58760000
   3.20466000  5.65897000  3.86137000
   2.64152000  1.84190000  0.91966000
   4.80303000  6.25910000  9.36272000
   3.92662000  4.11548000  1.07181000
  -1.26499000  2.19250000 12.71794000
   5.73120000 -3.35424000 12.36599000
   6.55683000 -4.76895000 11.63978000
  11.02666000  3.49546000  0.50188000
   6.81664000 -0.65448000  2.11553000
   8.29601000 -0.40431000  3.07672000
   2.73794000 13.03015000  1.54549000
  -0.17553000 -0.37332000  5.63243000
  -0.26718000  0.53929000  7.17262000
   0.66496000 -0.96628000  7.09742000
   5.18995000  2.96693000  5.82038000
   5.46332000  1.52674000  6.83416000
   4.63035000  2.93057000  7.52620000
  12.10539000  1.94637000  2.95505000
  -1.66313000  2.69840000  2.84012000
  -2.01031000  1.55491000  4.14906000
  10.00757000 11.91396000  0.06590000
  -5.05018000 11.75323000  1.80988000
  -4.19849000 12.99312000  0.87344000
   3.15226000 -1.84125000  8.68145000
   2.24012000 -3.06964000  9.61624000
   3.98705000 -2.90034000  9.86008000
   6.03564000  8.57883000  1.53314000
   7.47736000  7.55637000  1.76057000
   5.86886000  6.81548000  1.82745000
  -0.03946000  9.94658000  0.32266000
  -0.82370000 11.35539000  1.10408000
  -5.33050000  3.14979000 12.23349000
  -1.07828000  7.25668000 10.65000000
  -2.54621000  7.01152000  9.67118000
   2.99517000 -6.42350000 11.20208000
   5.90254000  7.02062000  6.95890000
   6.02915000  5.97200000  5.49210000
   5.06560000  7.45911000  5.45400000
   0.55698000  3.62610000  6.95524000
   0.27416000  5.05258000  5.92489000
   1.09223000  3.63791000  5.24136000
  -6.39387000  4.71368000  9.80676000
   7.38603000  3.94065000  9.91719000
   7.70724000  5.12556000  8.63755000
  -0.24835000  2.42644000  0.03177000
  10.73613000 -5.18802000 11.04232000
   9.92613000 -6.39255000 12.04295000
   2.58693000  8.41334000  4.05459000
   3.48818000  9.65996000  3.13738000
   1.74460000  9.47393000  2.88246000
  -0.28223000 -1.96217000 11.18736000
  -1.71737000 -0.93055000 10.96365000
  -0.10467000 -0.19965000 10.89071000
   8.13724000  0.81863000  1.34206000
   9.13920000  2.49182000  0.40649000
   6.16501000 -4.34134000 12.57561000
   7.89334000 -0.45790000  2.05355000
   3.46261000  1.77966000  6.15776000
   1.58822000  0.70114000  6.12303000
   0.38489000 -0.06886000  6.52693000
   4.75697000  2.34080000  6.60940000
   9.14207000 13.42826000  1.27822000
  13.62083000  0.65528000  2.22311000
  -2.20995000  1.77642000  3.09060000
  -5.15779000 12.47154000  0.98247000
   2.51346000 -0.36716000 12.62737000
   2.81351000 -1.32780000 10.71311000
   3.06342000 -2.33971000  9.65632000
   6.46491000  7.59074000  1.32939000
  -2.41087000  5.78653000 11.40596000
  -3.42447000  4.11263000 12.32783000
  -0.45646000 10.94772000  0.14956000
  -2.15632000  7.06381000 10.69953000
   2.28429000  4.80376000  6.57334000
   4.17126000  5.86275000  6.54169000
   5.36761000  6.61613000  6.09135000
   0.98103000  4.23963000  6.15206000
  -3.42753000 -6.82486000 11.58414000
  -7.91111000  5.96601000 10.59368000
   7.91879000  4.87553000  9.68700000
  10.87856000 -5.86863000 11.89475000
   3.25175000  6.98299000  0.09441000
   2.93894000  7.92341000  2.01806000
   2.67357000  8.92135000  3.08458000
  -0.70388000 -0.97095000 11.39155000
   5.72241000  4.10043000  3.11674000
   3.92070000 -0.17558000  2.16417000
   5.17985000 11.34245000  1.13088000
   4.49809000  3.21148000 10.48124000
   0.06787000  2.50349000  9.59247000
   1.80318000  6.75636000 10.63306000
   0.54103000 -4.78396000 11.62404000
   1.26411000  3.58447000  2.24360000
   7.20286000  1.73740000  1.08759000
   9.36257000  1.24776000  0.91391000
   7.84526000  2.80838000  0.50444000
   3.03685000  1.78230000  4.89263000
   2.57176000  1.12699000  6.96372000
   1.85076000  1.08161000  4.87022000
   7.93639000 13.40338000  0.70595000
  -0.53056000  0.09348000  2.22321000
  12.84053000  0.05887000  1.31855000
   2.38682000  0.58073000 11.69370000
   2.76499000 -1.58107000 12.05015000
   2.59162000 -0.03204000 10.47572000
  -1.48377000  4.85755000 11.65247000
  -3.63866000  5.36324000 11.83279000
  -2.13348000  3.78675000 12.22637000
   2.72635000  4.84116000  7.83347000
   3.17161000  5.41777000  5.73284000
   3.92312000  5.51591000  7.80808000
  -2.22505000 -6.82642000 12.15961000
   6.24616000  6.53272000 10.61706000
  -7.13063000  6.53132000 11.51779000
   3.39996000  6.03297000  1.02070000
   2.97740000  8.18696000  0.68146000
   3.18598000  6.63083000  2.24348000
   4.61582000  8.00562000  8.89671000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   37858

 maximum and minimum number of plane-waves per node :      1583     1568

 maximum number of plane-waves:     37858
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -28   IYMIN=  -28   IZMIN=    0

 NGX is ok and might be reduce to 112
 NGY is ok and might be reduce to 110
 NGZ is ok and might be reduce to 114

 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    92455. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4594. kBytes
   fftplans  :       8978. kBytes
   grid      :      31768. kBytes
   one-center:         93. kBytes
   wavefun   :      17022. kBytes
 
     INWAV:  cpu time    1.6555: real time    1.6627
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 57   NGZ = 57
  (NGX  =240   NGY  =240   NGZ  =240)
  gives a total of 185193 points

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


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


 Maximum index for augmentation-charges         1139 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0070: real time    0.0096


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


    POTLOK:  cpu time    0.5842: real time    0.5879
    SETDIJ:  cpu time    0.0430: real time    0.0697
    TRIAL :  cpu time    2.6525: real time    2.7459
    CORREC:  cpu time    1.3251: real time    1.3295
    CHARGE:  cpu time    0.2514: real time    0.2534
    --------------------------------------------
      LOOP:  cpu time    4.8655: real time    4.9967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7448355E+03  (-0.2745166E-06)
 number of electron     533.9999984 magnetization       1.9999999
 augmentation part      109.8958685 magnetization       0.7948070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       480.41242038
  Ewald energy   TEWEN  =     23308.93900947
  -Hartree energ DENC   =    -57760.14303023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.59162820
  PAW double counting   =     51277.11334551   -52851.20459239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3777.47560723
  atomic energy  EATOM  =     36871.93131344
  ---------------------------------------------------
  free energy    TOTEN  =      -744.83551284 eV

  energy without entropy =     -744.83551284  energy(sigma->0) =     -744.83551284


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




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


    POTLOK:  cpu time    0.5848: real time    0.5863
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    2.5659: real time    2.5842
    CORREC:  cpu time    1.3273: real time    1.3330
    CHARGE:  cpu time    0.2495: real time    0.2502
    --------------------------------------------
      LOOP:  cpu time    4.7630: real time    4.7904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775560E-06  (-0.1951120E-06)
 number of electron     533.9999984 magnetization       1.9999999
 augmentation part      109.8957763 magnetization       0.7948063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       480.41242038
  Ewald energy   TEWEN  =     23308.93900947
  -Hartree energ DENC   =    -57760.19253682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.59347554
  PAW double counting   =     51277.12478790   -52851.22939581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3777.41458722
  atomic energy  EATOM  =     36871.93131344
  ---------------------------------------------------
  free energy    TOTEN  =      -744.83551312 eV

  energy without entropy =     -744.83551312  energy(sigma->0) =     -744.83551312


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


  average scaling for gradient   1.0271


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  1.1875  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -70.9550       2 -70.7503       3 -70.9747       4 -70.7710       5 -70.9563
       6 -70.7391       7 -70.9596       8 -70.7207       9 -70.9664      10 -70.7472
      11 -70.9630      12 -70.6996      13 -70.9920      14 -72.4165      15 -70.9540
      16 -70.7408      17 -38.8204      18 -38.7524      19 -38.8492      20 -38.5028
      21 -38.6091      22 -38.4833      23 -38.8522      24 -38.8063      25 -38.8855
      26 -38.5252      27 -38.6359      28 -38.5094      29 -38.8498      30 -38.7988
      31 -38.8821      32 -38.5211      33 -38.6319      34 -38.5003      35 -38.8543
      36 -38.7992      37 -38.8758      38 -38.5095      39 -38.6254      40 -38.4917
      41 -38.8511      42 -38.8004      43 -38.8825      44 -38.4856      45 -38.6063
      46 -38.4707      47 -38.5085      48 -38.6286      49 -38.6614      50 -38.5156
      51 -38.6270      52 -38.4991      53 -38.8880      54 -38.8452      55 -38.9256
      56 -38.3792      57 -38.2882      58 -38.3561      59 -38.7939      60 -38.7625
      61 -38.8466      62 -38.5007      63 -38.6016      64 -38.4901      65 -56.9355
      66 -57.0146      67 -55.4841      68 -55.1667      69 -56.9656      70 -57.0456
      71 -55.5247      72 -55.1939      73 -56.9556      74 -57.0338      75 -55.5172
      76 -55.1884      77 -56.9712      78 -57.0494      79 -55.5194      80 -55.1802
      81 -56.9469      82 -57.0324      83 -55.5179      84 -55.1554      85 -56.9633
      86 -57.0220      87 -55.2727      88 -55.1782      89 -56.9662      90 -57.1013
      91 -55.5551      92 -54.9844      93 -56.9388      94 -57.0108      95 -55.4788
      96 -55.1714      97 -96.6656      98 -96.6742      99 -96.7059     100 -96.7056
     101 -96.6711     102 -96.6439     103 -96.6596     104 -96.7065     105 -70.8929
     106 -70.6575     107 -71.0991     108 -70.9233     109 -70.6923     110 -71.1283
     111 -70.9126     112 -70.6773     113 -71.1224     114 -70.9427     115 -70.6877
     116 -71.1492     117 -70.9139     118 -70.6692     119 -71.1259     120 -70.9495
     121 -70.6546     122 -71.1440     123 -70.9289     124 -70.7362     125 -71.1406
     126 -70.8951     127 -70.6620     128 -71.0891     129 -75.7975
 
 
 
 E-fermi :  -0.9007     XC(G=0):  -5.3369     alpha+bet : -4.2898


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.3328      1.00000
      2     -23.3263      1.00000
      3     -23.2987      1.00000
      4     -23.2934      1.00000
      5     -23.2889      1.00000
      6     -23.2865      1.00000
      7     -23.2609      1.00000
      8     -23.2565      1.00000
      9     -18.9603      1.00000
     10     -18.9158      1.00000
     11     -18.8921      1.00000
     12     -18.8881      1.00000
     13     -18.8823      1.00000
     14     -18.8738      1.00000
     15     -18.8477      1.00000
     16     -18.8392      1.00000
     17     -18.5649      1.00000
     18     -17.5405      1.00000
     19     -17.5182      1.00000
     20     -17.5155      1.00000
     21     -17.5078      1.00000
     22     -17.4931      1.00000
     23     -17.4683      1.00000
     24     -17.4656      1.00000
     25     -17.4639      1.00000
     26     -14.9773      1.00000
     27     -14.9673      1.00000
     28     -14.9647      1.00000
     29     -14.9560      1.00000
     30     -14.9446      1.00000
     31     -14.9331      1.00000
     32     -14.9316      1.00000
     33     -14.8653      1.00000
     34     -14.2179      1.00000
     35     -14.2131      1.00000
     36     -14.2072      1.00000
     37     -14.2016      1.00000
     38     -14.1748      1.00000
     39     -14.1694      1.00000
     40     -14.1570      1.00000
     41     -14.1523      1.00000
     42     -13.6011      1.00000
     43     -13.5793      1.00000
     44     -13.3949      1.00000
     45     -13.3754      1.00000
     46     -13.3598      1.00000
     47     -13.3516      1.00000
     48     -13.3238      1.00000
     49     -13.3147      1.00000
     50     -11.5587      1.00000
     51     -11.5278      1.00000
     52     -11.5062      1.00000
     53     -11.4987      1.00000
     54     -11.4813      1.00000
     55     -11.4740      1.00000
     56     -11.4443      1.00000
     57     -11.4174      1.00000
     58     -11.1828      1.00000
     59     -11.1591      1.00000
     60     -11.1519      1.00000
     61     -11.1443      1.00000
     62     -11.1400      1.00000
     63     -11.1252      1.00000
     64     -11.1211      1.00000
     65     -11.1008      1.00000
     66      -9.1316      1.00000
     67      -9.1244      1.00000
     68      -8.9820      1.00000
     69      -8.9776      1.00000
     70      -8.9648      1.00000
     71      -8.9578      1.00000
     72      -8.7905      1.00000
     73      -8.7689      1.00000
     74      -8.6612      1.00000
     75      -8.6438      1.00000
     76      -8.6223      1.00000
     77      -8.6181      1.00000
     78      -8.1996      1.00000
     79      -8.1871      1.00000
     80      -8.1770      1.00000
     81      -8.1519      1.00000
     82      -7.1603      1.00000
     83      -7.1557      1.00000
     84      -7.1402      1.00000
     85      -7.1324      1.00000
     86      -7.1265      1.00000
     87      -7.1230      1.00000
     88      -7.1113      1.00000
     89      -7.0892      1.00000
     90      -7.0736      1.00000
     91      -7.0619      1.00000
     92      -7.0615      1.00000
     93      -7.0506      1.00000
     94      -7.0426      1.00000
     95      -7.0325      1.00000
     96      -7.0254      1.00000
     97      -7.0100      1.00000
     98      -6.9946      1.00000
     99      -6.9633      1.00000
    100      -6.9577      1.00000
    101      -6.9294      1.00000
    102      -6.9141      1.00000
    103      -6.8898      1.00000
    104      -6.8776      1.00000
    105      -6.8468      1.00000
    106      -6.6278      1.00000
    107      -6.5612      1.00000
    108      -6.5209      1.00000
    109      -6.4906      1.00000
    110      -6.4781      1.00000
    111      -6.4653      1.00000
    112      -6.4465      1.00000
    113      -6.3857      1.00000
    114      -6.3403      1.00000
    115      -6.3288      1.00000
    116      -6.3064      1.00000
    117      -6.2842      1.00000
    118      -6.2486      1.00000
    119      -6.2139      1.00000
    120      -6.1294      1.00000
    121      -6.1190      1.00000
    122      -6.1147      1.00000
    123      -6.0941      1.00000
    124      -6.0826      1.00000
    125      -6.0701      1.00000
    126      -6.0657      1.00000
    127      -6.0421      1.00000
    128      -6.0185      1.00000
    129      -5.9848      1.00000
    130      -5.9671      1.00000
    131      -5.9429      1.00000
    132      -5.9033      1.00000
    133      -5.8592      1.00000
    134      -5.8554      1.00000
    135      -5.8315      1.00000
    136      -5.8271      1.00000
    137      -5.7505      1.00000
    138      -5.7003      1.00000
    139      -5.5679      1.00000
    140      -5.4070      1.00000
    141      -5.3110      1.00000
    142      -5.2824      1.00000
    143      -5.2566      1.00000
    144      -5.2416      1.00000
    145      -5.1589      1.00000
    146      -5.0791      1.00000
    147      -5.0215      1.00000
    148      -4.9694      1.00000
    149      -4.8886      1.00000
    150      -4.6634      1.00000
    151      -4.6443      1.00000
    152      -4.6362      1.00000
    153      -4.6312      1.00000
    154      -4.5589      1.00000
    155      -4.5318      1.00000
    156      -4.4955      1.00000
    157      -4.4820      1.00000
    158      -4.4694      1.00000
    159      -4.4565      1.00000
    160      -4.4325      1.00000
    161      -4.4240      1.00000
    162      -4.3402      1.00000
    163      -4.2578      1.00000
    164      -4.2397      1.00000
    165      -4.1389      1.00000
    166      -4.1129      1.00000
    167      -4.0973      1.00000
    168      -4.0882      1.00000
    169      -4.0698      1.00000
    170      -4.0612      1.00000
    171      -4.0135      1.00000
    172      -3.8669      1.00000
    173      -3.6961      1.00000
    174      -3.6324      1.00000
    175      -3.5591      1.00000
    176      -3.5172      1.00000
    177      -3.4986      1.00000
    178      -3.4767      1.00000
    179      -3.4674      1.00000
    180      -3.4462      1.00000
    181      -3.4355      1.00000
    182      -3.3744      1.00000
    183      -3.3655      1.00000
    184      -3.2786      1.00000
    185      -3.2620      1.00000
    186      -3.1931      1.00000
    187      -3.1664      1.00000
    188      -3.1327      1.00000
    189      -3.0745      1.00000
    190      -3.0361      1.00000
    191      -3.0055      1.00000
    192      -2.9715      1.00000
    193      -2.8481      1.00000
    194      -2.8026      1.00000
    195      -2.7769      1.00000
    196      -2.6850      1.00000
    197      -2.6218      1.00000
    198      -2.5171      1.00000
    199      -2.4984      1.00000
    200      -2.4817      1.00000
    201      -2.4509      1.00000
    202      -2.4377      1.00000
    203      -2.4070      1.00000
    204      -2.3346      1.00000
    205      -2.2966      1.00000
    206      -2.2800      1.00000
    207      -2.2625      1.00000
    208      -2.2384      1.00000
    209      -2.2314      1.00000
    210      -2.2230      1.00000
    211      -2.1733      1.00000
    212      -2.1559      1.00000
    213      -2.1474      1.00000
    214      -2.1383      1.00000
    215      -2.1333      1.00000
    216      -2.1155      1.00000
    217      -2.1077      1.00000
    218      -2.0917      1.00000
    219      -2.0687      1.00000
    220      -2.0646      1.00000
    221      -2.0428      1.00000
    222      -2.0286      1.00000
    223      -2.0198      1.00000
    224      -2.0040      1.00000
    225      -2.0033      1.00000
    226      -1.9817      1.00000
    227      -1.9712      1.00000
    228      -1.9661      1.00000
    229      -1.9518      1.00000
    230      -1.9377      1.00000
    231      -1.9304      1.00000
    232      -1.9213      1.00000
    233      -1.9130      1.00000
    234      -1.8831      1.00000
    235      -1.8621      1.00000
    236      -1.8407      1.00000
    237      -1.8223      1.00000
    238      -1.8052      1.00000
    239      -1.7772      1.00000
    240      -1.7750      1.00000
    241      -1.7572      1.00000
    242      -1.7535      1.00000
    243      -1.7070      1.00000
    244      -1.6852      1.00000
    245      -1.6669      1.00000
    246      -1.6490      1.00000
    247      -1.5640      1.00000
    248      -1.5377      1.00000
    249      -1.5224      1.00000
    250      -1.5045      1.00000
    251      -1.4979      1.00000
    252      -1.4719      1.00000
    253      -1.4565      1.00000
    254      -1.4180      1.00000
    255      -1.3861      1.00000
    256      -1.3790      1.00000
    257      -1.3591      1.00000
    258      -1.3392      1.00000
    259      -1.3299      1.00000
    260      -1.3031      1.00000
    261      -1.2497      1.00000
    262      -1.2316      1.00000
    263      -1.2013      1.00000
    264      -1.1131      1.00000
    265      -1.0539      1.00000
    266      -1.0441      1.00000
    267      -1.0207      1.00000
    268      -0.9954      1.00000
    269       1.2558      0.00000
    270       1.3759      0.00000
    271       2.2427      0.00000
    272       2.2592      0.00000
    273       2.3467      0.00000
    274       2.3506      0.00000
    275       2.4067      0.00000
    276       2.4463      0.00000
    277       2.4577      0.00000
    278       2.4690      0.00000
    279       2.5101      0.00000
    280       2.5848      0.00000
    281       2.5951      0.00000
    282       2.6985      0.00000
    283       2.7377      0.00000
    284       2.7669      0.00000
    285       2.7784      0.00000
    286       2.7953      0.00000
    287       2.8280      0.00000
    288       2.9142      0.00000
    289       3.0561      0.00000
    290       3.0712      0.00000
    291       3.0799      0.00000
    292       3.1031      0.00000
    293       3.1536      0.00000
    294       3.2726      0.00000
    295       3.3388      0.00000
    296       3.3606      0.00000
    297       3.3782      0.00000
    298       3.4099      0.00000
    299       3.4396      0.00000
    300       3.4688      0.00000
    301       3.5731      0.00000
    302       3.6075      0.00000
    303       3.6518      0.00000
    304       3.6806      0.00000
    305       3.7081      0.00000
    306       3.7694      0.00000
    307       3.8024      0.00000
    308       3.8251      0.00000
    309       3.8812      0.00000
    310       3.8876      0.00000
    311       3.9789      0.00000
    312       4.0466      0.00000
    313       4.1458      0.00000
    314       4.1653      0.00000
    315       4.1897      0.00000
    316       4.2142      0.00000
    317       4.2461      0.00000
    318       4.2950      0.00000
    319       4.3117      0.00000
    320       4.3377      0.00000
    321       4.3726      0.00000
    322       4.4016      0.00000
    323       4.4446      0.00000
    324       4.4631      0.00000
    325       4.5648      0.00000
    326       4.5701      0.00000
    327       4.6021      0.00000
    328       4.6915      0.00000
    329       4.7182      0.00000
    330       4.7513      0.00000
    331       4.7699      0.00000
    332       4.8181      0.00000
    333       4.9031      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.3156      1.00000
      2     -23.3091      1.00000
      3     -23.2960      1.00000
      4     -23.2903      1.00000
      5     -23.2880      1.00000
      6     -23.2835      1.00000
      7     -23.2606      1.00000
      8     -23.2562      1.00000
      9     -18.9178      1.00000
     10     -18.9007      1.00000
     11     -18.8876      1.00000
     12     -18.8812      1.00000
     13     -18.8711      1.00000
     14     -18.8663      1.00000
     15     -18.8463      1.00000
     16     -18.8357      1.00000
     17     -17.5393      1.00000
     18     -17.5186      1.00000
     19     -17.5153      1.00000
     20     -17.5077      1.00000
     21     -17.4926      1.00000
     22     -17.4697      1.00000
     23     -17.4666      1.00000
     24     -17.4652      1.00000
     25     -16.6780      1.00000
     26     -14.9770      1.00000
     27     -14.9667      1.00000
     28     -14.9646      1.00000
     29     -14.9559      1.00000
     30     -14.9389      1.00000
     31     -14.9330      1.00000
     32     -14.9315      1.00000
     33     -14.8607      1.00000
     34     -14.2173      1.00000
     35     -14.2123      1.00000
     36     -14.2068      1.00000
     37     -14.2013      1.00000
     38     -14.1746      1.00000
     39     -14.1693      1.00000
     40     -14.1455      1.00000
     41     -14.1439      1.00000
     42     -13.5928      1.00000
     43     -13.5748      1.00000
     44     -13.3788      1.00000
     45     -13.3730      1.00000
     46     -13.3587      1.00000
     47     -13.3475      1.00000
     48     -13.3141      1.00000
     49     -13.3055      1.00000
     50     -11.5529      1.00000
     51     -11.5184      1.00000
     52     -11.5010      1.00000
     53     -11.4911      1.00000
     54     -11.4733      1.00000
     55     -11.4646      1.00000
     56     -11.4397      1.00000
     57     -11.4129      1.00000
     58     -11.1612      1.00000
     59     -11.1587      1.00000
     60     -11.1516      1.00000
     61     -11.1441      1.00000
     62     -11.1398      1.00000
     63     -11.1250      1.00000
     64     -11.1208      1.00000
     65     -11.0882      1.00000
     66      -9.1263      1.00000
     67      -9.1020      1.00000
     68      -8.9768      1.00000
     69      -8.9651      1.00000
     70      -8.9531      1.00000
     71      -8.9437      1.00000
     72      -8.7863      1.00000
     73      -8.7574      1.00000
     74      -8.6525      1.00000
     75      -8.6376      1.00000
     76      -8.6199      1.00000
     77      -8.6171      1.00000
     78      -8.1904      1.00000
     79      -8.1802      1.00000
     80      -8.1733      1.00000
     81      -8.1470      1.00000
     82      -7.1596      1.00000
     83      -7.1390      1.00000
     84      -7.1362      1.00000
     85      -7.1311      1.00000
     86      -7.1226      1.00000
     87      -7.1101      1.00000
     88      -7.0985      1.00000
     89      -7.0862      1.00000
     90      -7.0708      1.00000
     91      -7.0615      1.00000
     92      -7.0611      1.00000
     93      -7.0480      1.00000
     94      -7.0405      1.00000
     95      -7.0314      1.00000
     96      -7.0188      1.00000
     97      -7.0067      1.00000
     98      -6.9899      1.00000
     99      -6.9600      1.00000
    100      -6.9549      1.00000
    101      -6.9271      1.00000
    102      -6.9060      1.00000
    103      -6.8873      1.00000
    104      -6.8734      1.00000
    105      -6.8380      1.00000
    106      -6.5680      1.00000
    107      -6.5409      1.00000
    108      -6.5132      1.00000
    109      -6.4874      1.00000
    110      -6.4760      1.00000
    111      -6.4555      1.00000
    112      -6.4420      1.00000
    113      -6.3783      1.00000
    114      -6.3280      1.00000
    115      -6.3237      1.00000
    116      -6.2968      1.00000
    117      -6.2766      1.00000
    118      -6.2439      1.00000
    119      -6.2007      1.00000
    120      -6.1283      1.00000
    121      -6.1149      1.00000
    122      -6.1131      1.00000
    123      -6.0893      1.00000
    124      -6.0806      1.00000
    125      -6.0659      1.00000
    126      -6.0599      1.00000
    127      -6.0379      1.00000
    128      -6.0069      1.00000
    129      -5.9732      1.00000
    130      -5.9655      1.00000
    131      -5.9368      1.00000
    132      -5.8931      1.00000
    133      -5.8507      1.00000
    134      -5.8465      1.00000
    135      -5.8187      1.00000
    136      -5.8094      1.00000
    137      -5.7390      1.00000
    138      -5.6908      1.00000
    139      -5.3446      1.00000
    140      -5.2922      1.00000
    141      -5.2755      1.00000
    142      -5.2375      1.00000
    143      -5.2315      1.00000
    144      -5.0720      1.00000
    145      -4.9917      1.00000
    146      -4.9702      1.00000
    147      -4.8919      1.00000
    148      -4.6857      1.00000
    149      -4.6601      1.00000
    150      -4.6384      1.00000
    151      -4.6299      1.00000
    152      -4.6063      1.00000
    153      -4.5369      1.00000
    154      -4.5270      1.00000
    155      -4.4939      1.00000
    156      -4.4845      1.00000
    157      -4.4578      1.00000
    158      -4.4522      1.00000
    159      -4.4333      1.00000
    160      -4.4228      1.00000
    161      -4.3735      1.00000
    162      -4.3230      1.00000
    163      -4.1496      1.00000
    164      -4.1222      1.00000
    165      -4.1089      1.00000
    166      -4.1056      1.00000
    167      -4.0783      1.00000
    168      -4.0271      1.00000
    169      -3.9951      1.00000
    170      -3.8646      1.00000
    171      -3.7951      1.00000
    172      -3.6982      1.00000
    173      -3.6707      1.00000
    174      -3.6062      1.00000
    175      -3.5446      1.00000
    176      -3.5037      1.00000
    177      -3.4749      1.00000
    178      -3.4578      1.00000
    179      -3.4359      1.00000
    180      -3.4183      1.00000
    181      -3.3661      1.00000
    182      -3.3398      1.00000
    183      -3.2768      1.00000
    184      -3.2643      1.00000
    185      -3.1974      1.00000
    186      -3.1681      1.00000
    187      -3.1227      1.00000
    188      -3.0942      1.00000
    189      -3.0314      1.00000
    190      -3.0053      1.00000
    191      -2.8429      1.00000
    192      -2.8001      1.00000
    193      -2.7706      1.00000
    194      -2.6839      1.00000
    195      -2.6582      1.00000
    196      -2.6118      1.00000
    197      -2.5115      1.00000
    198      -2.4926      1.00000
    199      -2.4758      1.00000
    200      -2.4346      1.00000
    201      -2.4306      1.00000
    202      -2.3957      1.00000
    203      -2.3291      1.00000
    204      -2.2892      1.00000
    205      -2.2731      1.00000
    206      -2.2555      1.00000
    207      -2.2348      1.00000
    208      -2.2280      1.00000
    209      -2.2137      1.00000
    210      -2.1652      1.00000
    211      -2.1473      1.00000
    212      -2.1421      1.00000
    213      -2.1326      1.00000
    214      -2.1281      1.00000
    215      -2.1093      1.00000
    216      -2.0909      1.00000
    217      -2.0755      1.00000
    218      -2.0594      1.00000
    219      -2.0301      1.00000
    220      -2.0262      1.00000
    221      -2.0150      1.00000
    222      -2.0012      1.00000
    223      -1.9863      1.00000
    224      -1.9780      1.00000
    225      -1.9679      1.00000
    226      -1.9604      1.00000
    227      -1.9465      1.00000
    228      -1.9351      1.00000
    229      -1.9272      1.00000
    230      -1.9171      1.00000
    231      -1.9096      1.00000
    232      -1.8791      1.00000
    233      -1.8583      1.00000
    234      -1.8205      1.00000
    235      -1.8138      1.00000
    236      -1.7803      1.00000
    237      -1.7749      1.00000
    238      -1.7690      1.00000
    239      -1.7502      1.00000
    240      -1.7115      1.00000
    241      -1.6999      1.00000
    242      -1.6812      1.00000
    243      -1.6596      1.00000
    244      -1.6453      1.00000
    245      -1.5511      1.00000
    246      -1.5261      1.00000
    247      -1.5136      1.00000
    248      -1.5049      1.00000
    249      -1.4969      1.00000
    250      -1.4715      1.00000
    251      -1.4650      1.00000
    252      -1.3986      1.00000
    253      -1.3781      1.00000
    254      -1.3740      1.00000
    255      -1.3529      1.00000
    256      -1.3343      1.00000
    257      -1.3249      1.00000
    258      -1.2701      1.00000
    259      -1.2288      1.00000
    260      -1.2242      1.00000
    261      -1.1876      1.00000
    262      -1.1135      1.00000
    263      -1.0593      1.00000
    264      -1.0505      1.00000
    265      -1.0096      1.00000
    266      -0.9870      1.00000
    267      -0.6676      0.00000
    268      -0.4897      0.00000
    269       1.2583      0.00000
    270       1.3818      0.00000
    271       2.2449      0.00000
    272       2.2652      0.00000
    273       2.3522      0.00000
    274       2.3531      0.00000
    275       2.4091      0.00000
    276       2.4479      0.00000
    277       2.4601      0.00000
    278       2.4773      0.00000
    279       2.5244      0.00000
    280       2.5861      0.00000
    281       2.6123      0.00000
    282       2.7027      0.00000
    283       2.7456      0.00000
    284       2.7736      0.00000
    285       2.7837      0.00000
    286       2.8040      0.00000
    287       2.8340      0.00000
    288       2.9306      0.00000
    289       3.0622      0.00000
    290       3.0773      0.00000
    291       3.0857      0.00000
    292       3.1079      0.00000
    293       3.1565      0.00000
    294       3.2774      0.00000
    295       3.3427      0.00000
    296       3.3723      0.00000
    297       3.3817      0.00000
    298       3.4156      0.00000
    299       3.4454      0.00000
    300       3.4907      0.00000
    301       3.5771      0.00000
    302       3.6138      0.00000
    303       3.6630      0.00000
    304       3.6950      0.00000
    305       3.7115      0.00000
    306       3.7755      0.00000
    307       3.8071      0.00000
    308       3.8360      0.00000
    309       3.8867      0.00000
    310       3.9052      0.00000
    311       3.9821      0.00000
    312       4.0684      0.00000
    313       4.1635      0.00000
    314       4.1770      0.00000
    315       4.1922      0.00000
    316       4.2184      0.00000
    317       4.2521      0.00000
    318       4.2980      0.00000
    319       4.3185      0.00000
    320       4.3423      0.00000
    321       4.3792      0.00000
    322       4.4119      0.00000
    323       4.4489      0.00000
    324       4.4684      0.00000
    325       4.5677      0.00000
    326       4.5734      0.00000
    327       4.6061      0.00000
    328       4.6951      0.00000
    329       4.7251      0.00000
    330       4.7548      0.00000
    331       4.7782      0.00000
    332       4.8247      0.00000
    333       4.9104      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.130   0.017  -0.005  -0.002   0.005  -0.790  -0.014   0.004
  0.017  -8.134  -0.000   0.002  -0.007  -0.014  -0.791   0.000
 -0.005  -0.000  -8.126   0.009  -0.010   0.004   0.000  -0.796
 -0.002   0.002   0.009  -8.110   0.014   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.014  -8.136  -0.004   0.005   0.006
 -0.790  -0.014   0.004   0.002  -0.004   7.568   0.009  -0.005
 -0.014  -0.791   0.000  -0.002   0.005   0.009   7.565  -0.001
  0.004   0.000  -0.796  -0.007   0.006  -0.005  -0.001   7.569
  0.002  -0.002  -0.007  -0.805  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.006  -0.011  -0.785   0.003  -0.003  -0.005
 -0.002  -0.001  -0.004  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.002  -0.008  -0.009   0.005   0.006  -0.006  -0.003
 -0.021   0.001  -0.002  -0.001  -0.001   0.013   0.000   0.003
 -0.001   0.001   0.003  -0.022   0.001   0.002   0.001  -0.004
  0.004  -0.001   0.015   0.002  -0.027  -0.004   0.002  -0.012
 -0.027   0.001  -0.003  -0.002  -0.002   0.017   0.000   0.004
 -0.002   0.001   0.004  -0.028   0.001   0.003   0.002  -0.006
  0.005  -0.002   0.019   0.003  -0.035  -0.005   0.003  -0.016
 pseudopotential strength for first ion, spin component:           2
 -8.130   0.018  -0.004  -0.002   0.005  -0.790  -0.014   0.004
  0.018  -8.133  -0.000   0.002  -0.007  -0.014  -0.791  -0.000
 -0.004  -0.000  -8.125   0.009  -0.010   0.004  -0.000  -0.796
 -0.002   0.002   0.009  -8.110   0.015   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.015  -8.136  -0.004   0.005   0.006
 -0.790  -0.014   0.004   0.002  -0.004   7.568   0.009  -0.005
 -0.014  -0.791  -0.000  -0.002   0.005   0.009   7.565  -0.001
  0.004  -0.000  -0.796  -0.007   0.006  -0.005  -0.001   7.569
  0.002  -0.002  -0.007  -0.805  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.006  -0.011  -0.785   0.003  -0.003  -0.005
 -0.002  -0.001  -0.004  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.002  -0.008  -0.009   0.005   0.006  -0.006  -0.003
 -0.021   0.001  -0.002  -0.001  -0.001   0.013   0.000   0.003
 -0.001   0.001   0.003  -0.022   0.001   0.002   0.001  -0.004
  0.004  -0.001   0.015   0.002  -0.027  -0.004   0.002  -0.012
 -0.027   0.001  -0.003  -0.002  -0.002   0.017   0.000   0.004
 -0.002   0.001   0.004  -0.028   0.001   0.003   0.002  -0.006
  0.005  -0.002   0.020   0.003  -0.035  -0.005   0.003  -0.016
 total augmentation occupancy for first ion, spin component:           1
  1.945   0.009  -0.010  -0.013   0.017  -0.012  -0.004   0.001   0.000  -0.003  -0.020   0.006   0.006  -0.017   0.018  -0.004
  0.009   1.954   0.000   0.001  -0.010  -0.004  -0.022  -0.000   0.001   0.007   0.028   0.003  -0.010  -0.015  -0.016  -0.002
 -0.010   0.000   1.943   0.001   0.016   0.001  -0.000  -0.015  -0.003  -0.006   0.030   0.017  -0.020   0.015   0.019  -0.002
 -0.013   0.001   0.001   1.951   0.005   0.000   0.001  -0.003  -0.017  -0.002   0.006   0.005  -0.016   0.005   0.002  -0.001
  0.017  -0.010   0.016   0.005   1.921  -0.003   0.007  -0.006  -0.002  -0.002  -0.041  -0.027   0.014   0.009  -0.040  -0.001
 -0.012  -0.004   0.001   0.000  -0.003   0.016  -0.002   0.000  -0.001  -0.006  -0.002  -0.001  -0.029   0.013  -0.013   0.002
 -0.004  -0.022  -0.000   0.001   0.007  -0.002   0.014  -0.001  -0.000   0.002  -0.027   0.003   0.013   0.015   0.011  -0.001
  0.001  -0.000  -0.015  -0.003  -0.006   0.000  -0.001   0.019   0.004  -0.013  -0.060   0.008   0.015  -0.012  -0.029  -0.001
  0.000   0.001  -0.003  -0.017  -0.002  -0.001  -0.000   0.004   0.013  -0.003  -0.025   0.003   0.013  -0.017  -0.005  -0.001
 -0.003   0.007  -0.006  -0.002  -0.002  -0.006   0.002  -0.013  -0.003   0.034   0.077  -0.011  -0.007  -0.009   0.061   0.001
 -0.020   0.028   0.030   0.006  -0.041  -0.002  -0.027  -0.060  -0.025   0.077   1.571  -0.200  -0.011  -0.006   0.047   0.001
  0.006   0.003   0.017   0.005  -0.027  -0.001   0.003   0.008   0.003  -0.011  -0.200   0.031   0.001   0.002  -0.012  -0.000
  0.006  -0.010  -0.020  -0.016   0.014  -0.029   0.013   0.015   0.013  -0.007  -0.011   0.001   0.175  -0.024  -0.006  -0.014
 -0.017  -0.015   0.015   0.005   0.009   0.013   0.015  -0.012  -0.017  -0.009  -0.006   0.002  -0.024   0.153  -0.022   0.002
  0.018  -0.016   0.019   0.002  -0.040  -0.013   0.011  -0.029  -0.005   0.061   0.047  -0.012  -0.006  -0.022   0.319   0.000
 -0.004  -0.002  -0.002  -0.001  -0.001   0.002  -0.001  -0.001  -0.001   0.001   0.001  -0.000  -0.014   0.002   0.000   0.001
 -0.001  -0.000   0.001  -0.006   0.001  -0.001  -0.001   0.001   0.001   0.001   0.002  -0.000   0.002  -0.012   0.002  -0.000
  0.003  -0.001   0.011   0.001  -0.020   0.001  -0.001   0.003   0.001  -0.006  -0.011   0.003  -0.000   0.002  -0.029   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.349   0.329   9.278   9.956
  2        0.429   0.316   9.273  10.017
  3        0.352   0.330   9.278   9.960
  4        0.432   0.313   9.273  10.019
  5        0.351   0.332   9.280   9.963
  6        0.428   0.315   9.274  10.017
  7        0.350   0.326   9.280   9.956
  8        0.426   0.312   9.275  10.012
  9        0.355   0.336   9.276   9.968
 10        0.425   0.315   9.274  10.015
 11        0.345   0.327   9.279   9.951
 12        0.423   0.316   9.275  10.014
 13        0.352   0.331   9.276   9.959
 14        0.424   0.420   9.107   9.951
 15        0.350   0.328   9.279   9.957
 16        0.431   0.314   9.274  10.019
 17        0.636   0.044   0.000   0.681
 18        0.631   0.044   0.000   0.675
 19        0.635   0.044   0.000   0.679
 20        0.636   0.046   0.000   0.682
 21        0.634   0.043   0.000   0.677
 22        0.634   0.046   0.000   0.680
 23        0.636   0.044   0.000   0.681
 24        0.632   0.044   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.682
 27        0.634   0.043   0.000   0.677
 28        0.634   0.046   0.000   0.680
 29        0.636   0.044   0.000   0.681
 30        0.632   0.044   0.000   0.676
 31        0.635   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.682
 33        0.634   0.043   0.000   0.677
 34        0.634   0.046   0.000   0.680
 35        0.636   0.044   0.000   0.681
 36        0.631   0.044   0.000   0.676
 37        0.635   0.044   0.000   0.679
 38        0.636   0.046   0.000   0.682
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.636   0.045   0.000   0.681
 42        0.631   0.044   0.000   0.676
 43        0.635   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.677
 46        0.633   0.046   0.000   0.680
 47        0.634   0.046   0.000   0.680
 48        0.633   0.044   0.000   0.677
 49        0.635   0.044   0.000   0.679
 50        0.636   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.677
 52        0.634   0.046   0.000   0.680
 53        0.636   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.676
 55        0.635   0.044   0.000   0.679
 56        0.638   0.046   0.000   0.684
 57        0.628   0.045   0.000   0.673
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.680
 60        0.632   0.044   0.000   0.676
 61        0.635   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.682
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.865   1.750   0.000   2.614
 66        0.865   1.755   0.000   2.620
 67        0.840   1.812   0.000   2.651
 68        0.840   1.820   0.000   2.660
 69        0.865   1.750   0.000   2.614
 70        0.865   1.755   0.000   2.620
 71        0.840   1.811   0.000   2.651
 72        0.840   1.820   0.000   2.660
 73        0.865   1.749   0.000   2.614
 74        0.865   1.756   0.000   2.621
 75        0.840   1.812   0.000   2.652
 76        0.840   1.820   0.000   2.660
 77        0.865   1.747   0.000   2.612
 78        0.865   1.755   0.000   2.620
 79        0.840   1.812   0.000   2.651
 80        0.840   1.820   0.000   2.660
 81        0.865   1.749   0.000   2.614
 82        0.865   1.756   0.000   2.621
 83        0.840   1.812   0.000   2.652
 84        0.840   1.820   0.000   2.661
 85        0.864   1.748   0.000   2.612
 86        0.866   1.752   0.000   2.617
 87        0.841   1.815   0.000   2.656
 88        0.840   1.821   0.000   2.661
 89        0.866   1.748   0.000   2.614
 90        0.865   1.756   0.000   2.621
 91        0.840   1.813   0.000   2.653
 92        0.841   1.823   0.000   2.664
 93        0.865   1.749   0.000   2.614
 94        0.865   1.755   0.000   2.620
 95        0.840   1.812   0.000   2.651
 96        0.840   1.820   0.000   2.660
 97        1.504   2.760   0.035   4.299
 98        1.504   2.760   0.034   4.299
 99        1.504   2.759   0.036   4.298
100        1.504   2.761   0.032   4.297
101        1.504   2.761   0.034   4.299
102        1.507   2.754   0.036   4.297
103        1.504   2.759   0.034   4.297
104        1.504   2.758   0.035   4.297
105        1.246   2.610   0.000   3.856
106        1.234   2.680   0.000   3.915
107        1.240   2.627   0.000   3.868
108        1.246   2.610   0.000   3.856
109        1.234   2.681   0.000   3.915
110        1.240   2.628   0.000   3.869
111        1.246   2.611   0.000   3.857
112        1.234   2.680   0.000   3.914
113        1.241   2.629   0.000   3.870
114        1.245   2.608   0.000   3.853
115        1.234   2.679   0.000   3.913
116        1.240   2.628   0.000   3.868
117        1.246   2.611   0.000   3.857
118        1.234   2.680   0.000   3.914
119        1.240   2.629   0.000   3.869
120        1.245   2.610   0.000   3.855
121        1.235   2.679   0.000   3.914
122        1.240   2.628   0.000   3.868
123        1.247   2.610   0.000   3.856
124        1.236   2.678   0.000   3.914
125        1.241   2.626   0.000   3.867
126        1.246   2.610   0.000   3.856
127        1.234   2.680   0.000   3.914
128        1.241   2.628   0.000   3.868
129        1.597   3.176   0.000   4.773
------------------------------------------------
tot      107.348 153.086 148.527 408.961
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000   0.000   0.006   0.007
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.005   0.005
  5       -0.000  -0.000   0.008   0.008
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.006   0.006
  8        0.000   0.000   0.002   0.002
  9       -0.000  -0.000   0.005   0.005
 10        0.002   0.000   0.006   0.008
 11        0.000   0.000   0.008   0.008
 12        0.000   0.000   0.004   0.005
 13        0.000   0.000   0.005   0.006
 14       -0.012   0.030   0.501   0.520
 15       -0.000  -0.000   0.001   0.001
 16        0.000   0.000   0.000   0.000
 17       -0.000   0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000   0.000   0.000   0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46       -0.000   0.000   0.000  -0.000
 47        0.000  -0.000   0.000  -0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.000   0.000   0.001
 52       -0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000  -0.000   0.000   0.000
 56        0.001   0.000   0.000   0.001
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000   0.000   0.000   0.000
 68        0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.001   0.006   0.000   0.007
 86        0.000   0.005   0.000   0.006
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.001   0.000  -0.001
 90        0.001   0.002   0.000   0.002
 91       -0.000   0.000   0.000   0.000
 92        0.000   0.004   0.000   0.004
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000  -0.000   0.000
 98        0.000   0.002   0.000   0.002
 99        0.000   0.000  -0.000   0.000
100        0.002   0.039   0.000   0.042
101        0.000   0.001  -0.000   0.001
102       -0.000   0.008  -0.000   0.008
103        0.000   0.003   0.000   0.004
104        0.000   0.002   0.000   0.002
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.001   0.000   0.001
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.001
117        0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000   0.000   0.000   0.000
120        0.001   0.000   0.000   0.001
121        0.000   0.002   0.000   0.002
122        0.010   0.034   0.000   0.044
123        0.000   0.003   0.000   0.003
124        0.010   0.043   0.000   0.053
125        0.000   0.005   0.000   0.005
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.012   0.914   0.000   0.926
------------------------------------------------
tot        0.032   1.109   0.561   1.702
 
    FORLOC:  cpu time    0.1305: real time    0.1305
    FORNL :  cpu time    3.3935: real time    3.3978
    STRESS:  cpu time    3.9125: real time    3.9184
    FORCOR:  cpu time    0.6262: real time    0.6432
    OFIELD:  cpu time    0.0024: real time    0.0052

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

         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)  -11.93568

 E6    (eV) :    -7.7182
 E8    (eV) :    -4.2175
 % E8        : 35.33
    FORVDW:  cpu time    1.1456: real time    1.4942

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   480.41242   480.41242   480.41242
  Ewald    6580.20194 10429.16429  6299.42781  4340.73164  4404.68387 -6144.80502
  Hartree 18158.49110 21772.83085 17828.85917  4218.79147  4262.84883 -5952.06021
  E(xc)   -2425.55538 -2425.25047 -2425.10496    -0.57453    -0.61235     0.61097
  Local  -31199.46992-38656.25668-30586.19913 -8563.72732 -8674.98366 12114.74017
  n-local   160.26673   163.37774   158.44914     2.87891     3.97802    -1.43494
  augment  1238.20151  1235.22577  1236.71751     3.39191     4.77698    -7.88454
  Kinetic  7015.67118  7007.71707  7015.88542    -1.75881    -0.15425    -9.07337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55724    -8.71645    -8.54149    -0.17967    -0.18906     0.25314
  -------------------------------------------------------------------------------------
  Total      -0.33766    -1.49546    -0.09412    -0.44638     0.34837     0.34619
  in kB      -0.19235    -0.85189    -0.05361    -0.25428     0.19845     0.19721
  external pressure =       -0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2812.55
      direct lattice vectors                 reciprocal lattice vectors
    15.392100000  0.000000000  0.000000000     0.064968393  0.025663800  0.035942457
    -5.657246025 14.321424870  0.000000000     0.000000000  0.069825454  0.042238708
    -4.009829115 -7.718141036 12.758976906     0.000000000  0.000000000  0.078376190

  length of vectors
    15.392100000 15.398300000 15.441500001     0.078558150  0.081607001  0.078376190


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.345E+03 0.259E+03 -.109E+03   0.347E+03 -.259E+03 0.109E+03   -.185E+01 0.382E+00 -.230E+00
   0.311E+02 -.324E+03 -.436E+03   -.308E+02 0.326E+03 0.438E+03   -.322E+00 -.206E+01 -.242E+01
   -.142E+03 0.627E+02 -.420E+03   0.142E+03 -.637E+02 0.422E+03   0.297E-01 0.933E+00 -.169E+01
   -.186E+03 0.428E+03 0.223E+03   0.187E+03 -.431E+03 -.224E+03   -.988E+00 0.281E+01 0.936E+00
   -.376E+03 0.430E+02 -.266E+03   0.377E+03 -.426E+02 0.268E+03   -.110E+01 -.396E+00 -.157E+01
   0.310E+03 0.331E+03 -.299E+03   -.312E+03 -.333E+03 0.301E+03   0.180E+01 0.162E+01 -.208E+01
   -.108E+03 0.343E+03 -.248E+03   0.109E+03 -.345E+03 0.249E+03   -.946E+00 0.171E+01 -.514E+00
   -.467E+03 -.213E+03 0.107E+03   0.470E+03 0.214E+03 -.108E+03   -.308E+01 -.727E+00 0.701E+00
   0.351E+03 -.231E+03 0.970E+02   -.353E+03 0.231E+03 -.975E+02   0.187E+01 -.732E+00 0.515E+00
   -.285E+02 0.331E+03 0.417E+03   0.281E+02 -.334E+03 -.420E+03   0.387E+00 0.221E+01 0.240E+01
   0.136E+03 -.544E+02 0.415E+03   -.136E+03 0.550E+02 -.417E+03   -.283E-01 -.596E+00 0.177E+01
   0.204E+03 -.437E+03 -.218E+03   -.205E+03 0.440E+03 0.220E+03   0.767E+00 -.306E+01 -.121E+01
   0.352E+03 0.162E+02 0.218E+03   -.353E+03 -.168E+02 -.220E+03   0.974E+00 0.512E+00 0.159E+01
   -.263E+03 -.200E+03 0.242E+03   0.264E+03 0.207E+03 -.244E+03   -.772E+00 -.646E+01 0.266E+01
   0.104E+03 -.327E+03 0.296E+03   -.104E+03 0.329E+03 -.296E+03   0.712E+00 -.172E+01 0.611E+00
   0.476E+03 0.214E+03 -.943E+02   -.479E+03 -.215E+03 0.950E+02   0.297E+01 0.835E+00 -.657E+00
   -.424E+02 -.885E+02 0.225E+02   0.402E+02 0.935E+02 -.236E+02   0.215E+01 -.504E+01 0.108E+01
   -.441E+02 -.430E+02 0.750E+02   0.461E+02 0.409E+02 -.797E+02   -.201E+01 0.214E+01 0.471E+01
   -.668E+02 -.721E+02 -.352E+02   0.711E+02 0.727E+02 0.386E+02   -.431E+01 -.623E+00 -.340E+01
   0.377E+02 0.501E+02 -.731E+02   -.432E+02 -.511E+02 0.735E+02   0.554E+01 0.105E+01 -.346E+00
   -.260E+02 0.178E+02 -.125E+03   0.280E+02 -.176E+02 0.130E+03   -.199E+01 -.216E+00 -.510E+01
   -.117E+02 0.516E+02 -.568E+02   0.142E+02 -.558E+02 0.542E+02   -.256E+01 0.431E+01 0.258E+01
   0.747E+02 0.656E+02 0.104E+02   -.776E+02 -.671E+02 -.149E+02   0.288E+01 0.158E+01 0.452E+01
   0.958E+02 0.774E+01 -.223E+02   -.991E+02 -.474E+01 0.255E+02   0.329E+01 -.303E+01 -.327E+01
   0.253E+02 0.998E+02 -.140E+02   -.239E+02 -.104E+03 0.168E+02   -.135E+01 0.453E+01 -.288E+01
   -.961E+02 -.873E+01 0.857E+01   0.983E+02 0.119E+02 -.126E+02   -.227E+01 -.323E+01 0.404E+01
   -.105E+03 0.720E+02 -.227E+02   0.109E+03 -.760E+02 0.238E+02   -.355E+01 0.401E+01 -.113E+01
   -.694E+02 0.501E+01 -.363E+02   0.689E+02 -.199E+01 0.410E+02   0.608E+00 -.304E+01 -.471E+01
   0.661E+02 -.542E+02 -.548E+02   -.716E+02 0.551E+02 0.542E+02   0.548E+01 -.897E+00 0.648E+00
   0.223E+02 -.950E+02 -.184E+02   -.196E+02 0.996E+02 0.171E+02   -.275E+01 -.465E+01 0.123E+01
   0.415E+02 -.111E+02 -.960E+02   -.405E+02 0.101E+02 0.101E+03   -.989E+00 0.107E+01 -.533E+01
   -.317E+02 0.920E+02 0.142E+02   0.306E+02 -.949E+02 -.188E+02   0.113E+01 0.289E+01 0.472E+01
   -.266E+02 0.103E+03 -.738E+02   0.271E+02 -.107E+03 0.778E+02   -.575E+00 0.360E+01 -.409E+01
   -.526E+02 0.561E+02 -.192E+02   0.575E+02 -.535E+02 0.187E+02   -.495E+01 -.264E+01 0.568E+00
   -.335E+02 0.329E+02 0.885E+02   0.340E+02 -.304E+02 -.934E+02   -.471E+00 -.249E+01 0.498E+01
   0.295E+02 0.603E+02 0.719E+02   -.336E+02 -.640E+02 -.721E+02   0.412E+01 0.370E+01 0.206E+00
   -.818E+02 0.401E+02 0.481E+02   0.864E+02 -.429E+02 -.471E+02   -.464E+01 0.286E+01 -.985E+00
   -.252E+02 -.497E+02 -.767E+02   0.230E+02 0.548E+02 0.778E+02   0.220E+01 -.509E+01 -.109E+01
   -.105E+03 -.130E+02 -.727E+02   0.110E+03 0.129E+02 0.749E+02   -.501E+01 0.160E+00 -.220E+01
   -.290E+02 0.171E+01 -.700E+02   0.260E+02 -.565E+01 0.727E+02   0.306E+01 0.396E+01 -.260E+01
   0.437E+02 0.889E+02 -.199E+02   -.416E+02 -.940E+02 0.208E+02   -.207E+01 0.511E+01 -.892E+00
   0.455E+02 0.430E+02 -.772E+02   -.474E+02 -.410E+02 0.820E+02   0.188E+01 -.204E+01 -.479E+01
   0.678E+02 0.705E+02 0.338E+02   -.722E+02 -.709E+02 -.372E+02   0.438E+01 0.427E+00 0.336E+01
   -.363E+02 -.493E+02 0.722E+02   0.418E+02 0.503E+02 -.725E+02   -.555E+01 -.103E+01 0.282E+00
   0.265E+02 -.176E+02 0.125E+03   -.284E+02 0.174E+02 -.131E+03   0.192E+01 0.209E+00 0.512E+01
   0.128E+02 -.510E+02 0.571E+02   -.154E+02 0.553E+02 -.546E+02   0.258E+01 -.432E+01 -.255E+01
   -.818E+02 -.636E+02 -.247E+01   0.845E+02 0.658E+02 0.692E+01   -.273E+01 -.222E+01 -.447E+01
   -.994E+02 -.310E+01 0.206E+02   0.103E+03 -.771E-01 -.236E+02   -.333E+01 0.319E+01 0.303E+01
   -.280E+02 -.965E+02 0.203E+02   0.266E+02 0.101E+03 -.235E+02   0.147E+01 -.428E+01 0.319E+01
   0.953E+02 0.115E+02 -.995E+01   -.975E+02 -.147E+02 0.141E+02   0.222E+01 0.317E+01 -.412E+01
   0.106E+03 -.708E+02 0.220E+02   -.110E+03 0.748E+02 -.232E+02   0.355E+01 -.401E+01 0.114E+01
   0.714E+02 -.203E+01 0.330E+02   -.709E+02 -.105E+01 -.376E+02   -.528E+00 0.310E+01 0.468E+01
   -.667E+02 0.539E+02 0.552E+02   0.722E+02 -.548E+02 -.547E+02   -.550E+01 0.857E+00 -.569E+00
   -.219E+02 0.960E+02 0.183E+02   0.192E+02 -.101E+03 -.172E+02   0.268E+01 0.472E+01 -.113E+01
   -.424E+02 0.119E+02 0.949E+02   0.414E+02 -.107E+02 -.100E+03   0.104E+01 -.121E+01 0.530E+01
   0.311E+02 -.919E+02 -.172E+02   -.298E+02 0.949E+02 0.218E+02   -.127E+01 -.301E+01 -.460E+01
   0.251E+02 -.109E+03 0.610E+02   -.259E+02 0.113E+03 -.654E+02   0.798E+00 -.341E+01 0.435E+01
   0.532E+02 -.521E+02 0.737E+01   -.582E+02 0.495E+02 -.664E+01   0.492E+01 0.263E+01 -.735E+00
   0.349E+02 -.330E+02 -.861E+02   -.353E+02 0.305E+02 0.911E+02   0.455E+00 0.254E+01 -.497E+01
   -.283E+02 -.615E+02 -.708E+02   0.324E+02 0.652E+02 0.711E+02   -.407E+01 -.374E+01 -.281E+00
   0.836E+02 -.408E+02 -.470E+02   -.883E+02 0.436E+02 0.461E+02   0.466E+01 -.281E+01 0.973E+00
   0.244E+02 0.499E+02 0.778E+02   -.222E+02 -.550E+02 -.789E+02   -.216E+01 0.511E+01 0.109E+01
   0.104E+03 0.121E+02 0.735E+02   -.109E+03 -.119E+02 -.757E+02   0.503E+01 -.186E+00 0.218E+01
   0.279E+02 -.218E+01 0.711E+02   -.248E+02 0.610E+01 -.737E+02   -.306E+01 -.394E+01 0.261E+01
   -.548E+02 0.915E+02 -.234E+03   0.538E+02 -.960E+02 0.236E+03   0.110E+01 0.465E+01 -.214E+01
   -.217E+03 -.219E+03 0.128E+02   0.221E+03 0.222E+03 -.145E+02   -.343E+01 -.289E+01 0.182E+01
   -.202E+03 -.260E+03 0.688E+02   0.203E+03 0.262E+03 -.700E+02   -.150E+01 -.137E+01 0.113E+01
   -.898E+01 0.138E+03 -.320E+03   0.825E+01 -.141E+03 0.321E+03   0.740E+00 0.260E+01 -.722E+00
   -.224E+03 0.102E+03 -.843E+02   0.228E+03 -.996E+02 0.858E+02   -.440E+01 -.242E+01 -.151E+01
   0.179E+03 0.246E+03 -.663E+02   -.183E+03 -.248E+03 0.676E+02   0.385E+01 0.258E+01 -.135E+01
   0.243E+03 0.231E+03 -.366E+02   -.245E+03 -.232E+03 0.371E+02   0.200E+01 0.104E+01 -.511E+00
   -.331E+03 0.978E+02 -.651E+02   0.333E+03 -.962E+02 0.659E+02   -.210E+01 -.168E+01 -.782E+00
   -.106E+03 0.208E+03 -.129E+03   0.110E+03 -.211E+03 0.127E+03   -.393E+01 0.314E+01 0.148E+01
   0.122E+03 -.141E+03 -.255E+03   -.123E+03 0.145E+03 0.258E+03   0.137E+01 -.359E+01 -.290E+01
   0.165E+03 -.197E+03 -.227E+03   -.166E+03 0.199E+03 0.228E+03   0.748E+00 -.185E+01 -.114E+01
   -.132E+03 0.311E+03 -.111E+03   0.134E+03 -.312E+03 0.110E+03   -.214E+01 0.139E+01 0.115E+01
   -.175E+03 -.906E+01 -.186E+03   0.175E+03 0.993E+01 0.191E+03   0.683E+00 -.942E+00 -.514E+01
   -.161E+03 0.171E+03 0.199E+03   0.161E+03 -.174E+03 -.203E+03   -.889E+00 0.333E+01 0.338E+01
   -.122E+03 0.171E+03 0.262E+03   0.122E+03 -.173E+03 -.264E+03   -.219E+00 0.152E+01 0.174E+01
   -.209E+03 -.704E+02 -.265E+03   0.208E+03 0.709E+02 0.268E+03   0.834E+00 -.498E+00 -.267E+01
   0.578E+02 -.893E+02 0.233E+03   -.568E+02 0.939E+02 -.235E+03   -.114E+01 -.472E+01 0.209E+01
   0.221E+03 0.219E+03 -.121E+02   -.224E+03 -.222E+03 0.138E+02   0.343E+01 0.284E+01 -.179E+01
   0.206E+03 0.259E+03 -.700E+02   -.208E+03 -.261E+03 0.710E+02   0.147E+01 0.140E+01 -.106E+01
   0.131E+02 -.136E+03 0.319E+03   -.123E+02 0.139E+03 -.320E+03   -.781E+00 -.266E+01 0.690E+00
   0.229E+03 -.858E+02 0.770E+02   -.234E+03 0.837E+02 -.784E+02   0.452E+01 0.227E+01 0.144E+01
   -.181E+03 -.212E+03 0.790E+02   0.185E+03 0.215E+03 -.807E+02   -.397E+01 -.303E+01 0.169E+01
   -.258E+03 -.209E+03 0.544E+02   0.261E+03 0.211E+03 -.546E+02   -.241E+01 -.145E+01 0.219E+00
   0.335E+03 -.874E+02 0.574E+02   -.337E+03 0.857E+02 -.581E+02   0.213E+01 0.171E+01 0.682E+00
   0.912E+02 -.186E+03 0.921E+02   -.952E+02 0.190E+03 -.906E+02   0.410E+01 -.362E+01 -.154E+01
   -.126E+03 0.160E+03 0.242E+03   0.128E+03 -.163E+03 -.245E+03   -.156E+01 0.349E+01 0.308E+01
   -.165E+03 0.202E+03 0.224E+03   0.166E+03 -.204E+03 -.225E+03   -.765E+00 0.186E+01 0.124E+01
   0.126E+03 -.307E+03 0.691E+02   -.129E+03 0.309E+03 -.684E+02   0.233E+01 -.204E+01 -.710E+00
   0.170E+03 0.464E+01 0.191E+03   -.170E+03 -.547E+01 -.196E+03   -.630E+00 0.898E+00 0.512E+01
   0.161E+03 -.175E+03 -.197E+03   -.162E+03 0.178E+03 0.200E+03   0.993E+00 -.327E+01 -.344E+01
   0.126E+03 -.174E+03 -.257E+03   -.127E+03 0.176E+03 0.258E+03   0.220E+00 -.145E+01 -.181E+01
   0.204E+03 0.679E+02 0.269E+03   -.203E+03 -.684E+02 -.272E+03   -.755E+00 0.491E+00 0.263E+01
   -.529E+03 -.167E+03 -.354E+03   0.532E+03 0.169E+03 0.356E+03   -.382E+01 -.167E+01 -.188E+01
   -.839E+02 0.577E+03 -.314E+03   0.838E+02 -.581E+03 0.316E+03   0.128E+00 0.398E+01 -.211E+01
   -.320E+02 0.789E+02 -.650E+03   0.317E+02 -.789E+02 0.654E+03   0.261E+00 -.195E-01 -.465E+01
   -.549E+03 0.331E+03 0.537E+01   0.553E+03 -.333E+03 -.616E+01   -.359E+01 0.219E+01 0.851E+00
   0.514E+03 0.173E+03 0.357E+03   -.518E+03 -.174E+03 -.359E+03   0.371E+01 0.162E+01 0.192E+01
   0.108E+03 -.549E+03 0.281E+03   -.108E+03 0.553E+03 -.283E+03   -.608E+00 -.433E+01 0.202E+01
   0.339E+02 -.717E+02 0.649E+03   -.339E+02 0.715E+02 -.653E+03   -.217E-02 0.189E+00 0.449E+01
   0.567E+03 -.339E+03 0.903E+01   -.570E+03 0.341E+03 -.858E+01   0.373E+01 -.257E+01 -.484E+00
   -.613E+02 0.298E+02 -.168E+03   0.355E+02 -.327E+02 0.174E+03   0.259E+02 0.283E+01 -.632E+01
   -.141E+03 -.955E+02 -.179E+03   0.160E+03 0.846E+02 0.180E+03   -.184E+02 0.109E+02 -.169E+01
   -.192E+03 -.193E+03 0.946E+01   0.182E+03 0.214E+03 -.166E+02   0.944E+01 -.205E+02 0.721E+01
   -.141E+03 0.113E+03 -.594E+02   0.154E+03 -.102E+03 0.392E+02   -.135E+02 -.111E+02 0.203E+02
   -.582E+02 0.233E+03 -.595E+02   0.602E+02 -.236E+03 0.807E+02   -.203E+01 0.284E+01 -.212E+02
   0.154E+03 0.221E+03 -.595E+02   -.168E+03 -.226E+03 0.408E+02   0.138E+02 0.478E+01 0.187E+02
   -.527E+02 0.145E+03 -.129E+03   0.457E+02 -.162E+03 0.110E+03   0.702E+01 0.173E+02 0.192E+02
   0.338E+02 0.834E+02 -.239E+03   -.166E+02 -.787E+02 0.251E+03   -.172E+02 -.466E+01 -.121E+02
   0.111E+03 -.113E+03 -.236E+03   -.133E+03 0.119E+03 0.232E+03   0.226E+02 -.567E+01 0.403E+01
   -.168E+03 0.480E+01 -.102E+03   0.163E+03 0.208E+02 0.108E+03   0.456E+01 -.257E+02 -.545E+01
   -.233E+03 0.613E+02 0.456E+01   0.235E+03 -.799E+02 0.604E+01   -.276E+01 0.186E+02 -.106E+02
   -.161E+03 0.144E+03 0.171E+03   0.161E+03 -.134E+03 -.192E+03   0.571E-01 -.988E+01 0.213E+02
   0.671E+02 -.236E+02 0.171E+03   -.414E+02 0.263E+02 -.177E+03   -.257E+02 -.269E+01 0.643E+01
   0.145E+03 0.959E+02 0.178E+03   -.163E+03 -.848E+02 -.180E+03   0.184E+02 -.112E+02 0.165E+01
   0.197E+03 0.197E+03 -.317E+01   -.187E+03 -.217E+03 0.100E+02   -.924E+01 0.206E+02 -.690E+01
   0.142E+03 -.816E+02 0.469E+02   -.155E+03 0.713E+02 -.261E+02   0.137E+02 0.103E+02 -.209E+02
   0.658E+02 -.210E+03 0.607E+02   -.682E+02 0.212E+03 -.821E+02   0.234E+01 -.218E+01 0.214E+02
   -.167E+03 -.138E+03 0.533E+02   0.182E+03 0.142E+03 -.356E+02   -.149E+02 -.386E+01 -.177E+02
   0.388E+02 -.116E+03 0.101E+03   -.316E+02 0.133E+03 -.814E+02   -.720E+01 -.167E+02 -.195E+02
   -.486E+02 -.134E+02 0.194E+03   0.316E+02 0.851E+01 -.205E+03   0.171E+02 0.494E+01 0.113E+02
   -.114E+03 0.136E+03 0.211E+03   0.136E+03 -.142E+03 -.207E+03   -.226E+02 0.591E+01 -.410E+01
   0.148E+03 -.121E+02 0.113E+03   -.143E+03 -.134E+02 -.118E+03   -.525E+01 0.256E+02 0.563E+01
   0.232E+03 -.646E+02 -.143E+01   -.236E+03 0.831E+02 -.886E+01   0.320E+01 -.185E+02 0.103E+02
   0.147E+03 -.156E+03 -.169E+03   -.146E+03 0.146E+03 0.191E+03   -.503E+00 0.101E+02 -.216E+02
   0.747E+01 -.635E+03 0.257E+03   -.939E+01 0.650E+03 -.262E+03   0.194E+01 -.154E+02 0.399E+01
 -----------------------------------------------------------------------------------------------
   -.114E+01 0.210E+02 -.505E+01   0.798E-12 -.227E-12 -.153E-11   0.114E+01 -.210E+02 0.505E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.22289      1.87147      1.26379         0.013386     -0.002255     -0.002368
     11.04331      0.39732      0.87415         0.001448      0.001323      0.004782
      3.60944      2.62553      3.18472         0.001051     -0.003058      0.009925
      2.52326      0.86756      8.82765         0.006934     -0.003125      0.002340
      3.03085      4.70817     11.98497         0.001162      0.004810      0.009445
      0.88524      0.72579      3.29308         0.005388      0.002001      0.004115
      1.80147      2.47853     11.64678        -0.000441     -0.006457      0.002559
      6.96875      4.40618      0.01938         0.002930     -0.001969      0.003812
      0.48903      4.72879     11.51331        -0.002476      0.005650     -0.008889
     -5.31484      6.22335     11.91122        -0.011114     -0.006978      0.003912
      2.11395      4.10445      9.58760         0.001235      0.007931      0.003485
      3.20466      5.65897      3.86137         0.002468     -0.002220     -0.008359
      2.64152      1.84190      0.91966        -0.003826     -0.007788     -0.010267
      4.80303      6.25910      9.36272         0.002072     -0.000761      0.013097
      3.92662      4.11548      1.07181         0.002191      0.010288     -0.005652
     -1.26499      2.19250     12.71794        -0.002928      0.000811      0.001585
      5.73120     -3.35424     12.36599         0.009125     -0.010973      0.003699
      6.55683     -4.76895     11.63978        -0.002163      0.009023      0.015939
     11.02666      3.49546      0.50188        -0.010749     -0.001038     -0.006956
      6.81664     -0.65448      2.11553         0.013592      0.003248      0.000270
      8.29601     -0.40431      3.07672        -0.003507     -0.003857     -0.008567
      2.73794     13.03015      1.54549        -0.007551      0.010113      0.010572
     -0.17553     -0.37332      5.63243         0.009064      0.003894      0.017453
     -0.26718      0.53929      7.17262         0.010039     -0.010550     -0.003665
      0.66496     -0.96628      7.09742        -0.002630      0.011067     -0.004538
      5.18995      2.96693      5.82038        -0.002193     -0.006046      0.008841
      5.46332      1.52674      6.83416        -0.004840      0.012403      0.000865
      4.63035      2.93057      7.52620         0.006576     -0.004098     -0.012674
     12.10539      1.94637      2.95505         0.015665      0.001569      0.006611
     -1.66313      2.69840      2.84012        -0.006628     -0.008080      0.008668
     -2.01031      1.55491      4.14906        -0.001633      0.005445     -0.009504
     10.00757     11.91396      0.06590         0.002773      0.010113      0.017965
     -5.05018     11.75323      1.80988         0.001122      0.006644     -0.010167
     -4.19849     12.99312      0.87344        -0.009583     -0.010049      0.003020
      3.15226     -1.84125      8.68145         0.002747     -0.011334      0.012941
      2.24012     -3.06964      9.61624         0.015539      0.008061      0.000122
      3.98705     -2.90034      9.86008        -0.004024      0.002135     -0.003142
      6.03564      8.57883      1.53314         0.010142     -0.017580     -0.002718
      7.47736      7.55637      1.76057        -0.012509      0.000625     -0.001206
      5.86886      6.81548      1.82745         0.006095      0.010683     -0.000124
     -0.03946      9.94658      0.32266        -0.001457      0.008446     -0.001484
     -0.82370     11.35539      1.10408        -0.003081     -0.005728     -0.015050
     -5.33050      3.14979     12.23349         0.004577     -0.002734      0.010580
     -1.07828      7.25668     10.65000        -0.014643     -0.000353     -0.002609
     -2.54621      7.01152      9.67118         0.002991      0.002963      0.012256
      2.99517     -6.42350     11.20208         0.005703     -0.014302     -0.010802
      5.90254      7.02062      6.95890        -0.009005      0.002060     -0.019584
      6.02915      5.97200      5.49210        -0.005813      0.006741      0.016500
      5.06560      7.45911      5.45400         0.007877     -0.008731     -0.008657
      0.55698      3.62610      6.95524         0.002842      0.009156     -0.007138
      0.27416      5.05258      5.92489         0.003193     -0.007747      0.003443
      1.09223      3.63791      5.24136        -0.003448      0.001444      0.008671
     -6.39387      4.71368      9.80676        -0.008160      0.001301     -0.013947
      7.38603      3.94065      9.91719        -0.000229      0.009576     -0.010247
      7.70724      5.12556      8.63755         0.003769      0.000031      0.009029
     -0.24835      2.42644      0.03177        -0.001144      0.002341     -0.010903
     10.73613     -5.18802     11.04232        -0.011428     -0.001659      0.011291
      9.92613     -6.39255     12.04295         0.003864      0.012747      0.001615
      2.58693      8.41334      4.05459        -0.001159      0.008964     -0.017010
      3.48818      9.65996      3.13738        -0.014470     -0.008486     -0.001084
      1.74460      9.47393      2.88246         0.008540     -0.005334      0.004805
     -0.28223     -1.96217     11.18736        -0.004763      0.011367     -0.000321
     -1.71737     -0.93055     10.96365         0.011500     -0.000720     -0.000543
     -0.10467     -0.19965     10.89071        -0.004857     -0.012983      0.006844
      8.13724      0.81863      1.34206         0.000599     -0.016844      0.011282
      9.13920      2.49182      0.40649         0.012799      0.002817     -0.000351
      6.16501     -4.34134     12.57561        -0.004073     -0.001387     -0.002105
      7.89334     -0.45790      2.05355        -0.003220     -0.001684     -0.002278
      3.46261      1.77966      6.15776         0.022548      0.008919      0.009642
      1.58822      0.70114      6.12303        -0.007905     -0.011404      0.011747
      0.38489     -0.06886      6.52693         0.005431      0.000831     -0.003051
      4.75697      2.34080      6.60940         0.003070      0.001160     -0.002329
      9.14207     13.42826      1.27822         0.012255     -0.010074      0.002921
     13.62083      0.65528      2.22311        -0.002129      0.010899      0.012704
     -2.20995      1.77642      3.09060         0.007328      0.001123      0.003586
     -5.15779     12.47154      0.98247        -0.003876     -0.003975      0.002522
      2.51346     -0.36716     12.62737         0.004163     -0.002441      0.017711
      2.81351     -1.32780     10.71311         0.008004     -0.015194     -0.008569
      3.06342     -2.33971      9.65632        -0.003642      0.000657      0.004167
      6.46491      7.59074      1.32939        -0.001238      0.005570     -0.003368
     -2.41087      5.78653     11.40596        -0.001391      0.010771     -0.010609
     -3.42447      4.11263     12.32783        -0.020293     -0.002921      0.001350
     -0.45646     10.94772      0.14956        -0.005189      0.001432      0.000506
     -2.15632      7.06381     10.69953         0.003349     -0.006812      0.001404
      2.28429      4.80376      6.57334        -0.017319     -0.001163     -0.004775
      4.17126      5.86275      6.54169         0.013535     -0.004818     -0.006185
      5.36761      6.61613      6.09135        -0.011578      0.005028     -0.004903
      0.98103      4.23963      6.15206         0.002060      0.002963     -0.003246
     -3.42753     -6.82486     11.58414        -0.024106      0.004895     -0.001232
     -7.91111      5.96601     10.59368         0.002475     -0.017918     -0.007461
      7.91879      4.87553      9.68700        -0.000703      0.014399      0.001189
     10.87856     -5.86863     11.89475         0.005802     -0.003571     -0.000772
      3.25175      6.98299      0.09441        -0.002148     -0.005613     -0.018082
      2.93894      7.92341      2.01806        -0.005310      0.007666      0.003943
      2.67357      8.92135      3.08458        -0.001892     -0.007267     -0.003896
     -0.70388     -0.97095     11.39155         0.003941      0.000009     -0.002197
      5.72241      4.10043      3.11674         0.001149      0.000244     -0.003220
      3.92070     -0.17558      2.16417        -0.003286     -0.002775     -0.001044
      5.17985     11.34245      1.13088        -0.001866     -0.002225     -0.001067
      4.49809      3.21148     10.48124         0.001372      0.007118     -0.000855
      0.06787      2.50349      9.59247         0.000069     -0.003019     -0.000546
      1.80318      6.75636     10.63306         0.000074     -0.007131      0.004484
      0.54103     -4.78396     11.62404        -0.005451     -0.006930     -0.004881
      1.26411      3.58447      2.24360         0.000791     -0.000667      0.001524
      7.20286      1.73740      1.08759        -0.003085      0.001524     -0.002245
      9.36257      1.24776      0.91391        -0.001307      0.001749     -0.000168
      7.84526      2.80838      0.50444        -0.010657     -0.000248      0.002684
      3.03685      1.78230      4.89263         0.000155     -0.002210     -0.001809
      2.57176      1.12699      6.96372         0.000377     -0.000036      0.003100
      1.85076      1.08161      4.87022         0.007440     -0.000936     -0.008268
      7.93639     13.40338      0.70595        -0.007565     -0.001503     -0.001205
     -0.53056      0.09348      2.22321        -0.001747      0.000002      0.001373
     12.84053      0.05887      1.31855        -0.004008     -0.005443     -0.004596
      2.38682      0.58073     11.69370         0.002596      0.003678     -0.004455
      2.76499     -1.58107     12.05015         0.000655      0.000722     -0.000149
      2.59162     -0.03204     10.47572         0.004994      0.009441     -0.000278
     -1.48377      4.85755     11.65247        -0.000545     -0.009013      0.000628
     -3.63866      5.36324     11.83279        -0.004763      0.000846     -0.000860
     -2.13348      3.78675     12.22637         0.001029     -0.002953     -0.001446
      2.72635      4.84116      7.83347         0.003367      0.001879      0.005268
      3.17161      5.41777      5.73284        -0.003237      0.001197     -0.006318
      3.92312      5.51591      7.80808        -0.005861      0.004455      0.008207
     -2.22505     -6.82642     12.15961         0.009796     -0.000888     -0.002432
      6.24616      6.53272     10.61706        -0.003396      0.008977     -0.006758
     -7.13063      6.53132     11.51779         0.003415      0.011674      0.002529
      3.39996      6.03297      1.02070         0.000804     -0.001407      0.003311
      2.97740      8.18696      0.68146        -0.001752     -0.003318     -0.001124
      3.18598      6.63083      2.24348        -0.000649     -0.012569     -0.001960
      4.61582      8.00562      8.89671         0.004599      0.025734     -0.009575
 -----------------------------------------------------------------------------------
    total drift:                               -0.001018     -0.004949      0.002753


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -756.77119188 eV

  energy  without entropy=     -756.77119188  energy(sigma->0) =     -756.77119188
 


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


    POTLOK:  cpu time    0.6326: real time    0.6353


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


 writing wavefunctions
     LOOP+:  cpu time   48.9016: real time   50.1490
    4ORBIT:  cpu time    0.0010: real time    0.0013
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.349   0.329   9.278   9.956
  2        0.429   0.316   9.273  10.017
  3        0.352   0.330   9.278   9.960
  4        0.432   0.313   9.273  10.019
  5        0.351   0.332   9.280   9.963
  6        0.428   0.315   9.274  10.017
  7        0.350   0.326   9.280   9.956
  8        0.426   0.312   9.275  10.012
  9        0.355   0.336   9.276   9.968
 10        0.425   0.315   9.274  10.015
 11        0.345   0.327   9.279   9.951
 12        0.423   0.316   9.275  10.014
 13        0.352   0.331   9.276   9.959
 14        0.424   0.420   9.107   9.951
 15        0.350   0.328   9.279   9.957
 16        0.431   0.314   9.274  10.019
 17        0.636   0.044   0.000   0.681
 18        0.631   0.044   0.000   0.675
 19        0.635   0.044   0.000   0.679
 20        0.636   0.046   0.000   0.682
 21        0.634   0.043   0.000   0.677
 22        0.634   0.046   0.000   0.680
 23        0.636   0.044   0.000   0.681
 24        0.632   0.044   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.682
 27        0.634   0.043   0.000   0.677
 28        0.634   0.046   0.000   0.680
 29        0.636   0.044   0.000   0.681
 30        0.632   0.044   0.000   0.676
 31        0.635   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.682
 33        0.634   0.043   0.000   0.677
 34        0.634   0.046   0.000   0.680
 35        0.636   0.044   0.000   0.681
 36        0.631   0.044   0.000   0.676
 37        0.635   0.044   0.000   0.679
 38        0.636   0.046   0.000   0.682
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.636   0.045   0.000   0.681
 42        0.631   0.044   0.000   0.676
 43        0.635   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.677
 46        0.633   0.046   0.000   0.680
 47        0.634   0.046   0.000   0.680
 48        0.633   0.044   0.000   0.677
 49        0.635   0.044   0.000   0.679
 50        0.636   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.677
 52        0.634   0.046   0.000   0.680
 53        0.636   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.676
 55        0.635   0.044   0.000   0.679
 56        0.638   0.046   0.000   0.684
 57        0.628   0.045   0.000   0.673
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.680
 60        0.632   0.044   0.000   0.676
 61        0.635   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.682
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.865   1.750   0.000   2.614
 66        0.865   1.755   0.000   2.620
 67        0.840   1.812   0.000   2.651
 68        0.840   1.820   0.000   2.660
 69        0.865   1.750   0.000   2.614
 70        0.865   1.755   0.000   2.620
 71        0.840   1.811   0.000   2.651
 72        0.840   1.820   0.000   2.660
 73        0.865   1.749   0.000   2.614
 74        0.865   1.756   0.000   2.621
 75        0.840   1.812   0.000   2.652
 76        0.840   1.820   0.000   2.660
 77        0.865   1.747   0.000   2.612
 78        0.865   1.755   0.000   2.620
 79        0.840   1.812   0.000   2.651
 80        0.840   1.820   0.000   2.660
 81        0.865   1.749   0.000   2.614
 82        0.865   1.756   0.000   2.621
 83        0.840   1.812   0.000   2.652
 84        0.840   1.820   0.000   2.661
 85        0.864   1.748   0.000   2.612
 86        0.866   1.752   0.000   2.617
 87        0.841   1.815   0.000   2.656
 88        0.840   1.821   0.000   2.661
 89        0.866   1.748   0.000   2.614
 90        0.865   1.756   0.000   2.621
 91        0.840   1.813   0.000   2.653
 92        0.841   1.823   0.000   2.664
 93        0.865   1.749   0.000   2.614
 94        0.865   1.755   0.000   2.620
 95        0.840   1.812   0.000   2.651
 96        0.840   1.820   0.000   2.660
 97        1.504   2.760   0.035   4.299
 98        1.504   2.760   0.034   4.299
 99        1.504   2.759   0.036   4.298
100        1.504   2.761   0.032   4.297
101        1.504   2.761   0.034   4.299
102        1.507   2.754   0.036   4.297
103        1.504   2.759   0.034   4.297
104        1.504   2.758   0.035   4.297
105        1.246   2.610   0.000   3.856
106        1.234   2.680   0.000   3.915
107        1.240   2.627   0.000   3.868
108        1.246   2.610   0.000   3.856
109        1.234   2.681   0.000   3.915
110        1.240   2.628   0.000   3.869
111        1.246   2.611   0.000   3.857
112        1.234   2.680   0.000   3.914
113        1.241   2.629   0.000   3.870
114        1.245   2.608   0.000   3.853
115        1.234   2.679   0.000   3.913
116        1.240   2.628   0.000   3.868
117        1.246   2.611   0.000   3.857
118        1.234   2.680   0.000   3.914
119        1.240   2.629   0.000   3.869
120        1.245   2.610   0.000   3.855
121        1.235   2.679   0.000   3.914
122        1.240   2.628   0.000   3.868
123        1.247   2.610   0.000   3.856
124        1.236   2.678   0.000   3.914
125        1.241   2.626   0.000   3.867
126        1.246   2.610   0.000   3.856
127        1.234   2.680   0.000   3.914
128        1.241   2.628   0.000   3.868
129        1.597   3.176   0.000   4.773
------------------------------------------------
tot      107.348 153.086 148.527 408.961
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000   0.000   0.006   0.007
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.005   0.005
  5       -0.000  -0.000   0.008   0.008
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.006   0.006
  8        0.000   0.000   0.002   0.002
  9       -0.000  -0.000   0.005   0.005
 10        0.002   0.000   0.006   0.008
 11        0.000   0.000   0.008   0.008
 12        0.000   0.000   0.004   0.005
 13        0.000   0.000   0.005   0.006
 14       -0.012   0.030   0.501   0.520
 15       -0.000  -0.000   0.001   0.001
 16        0.000   0.000   0.000   0.000
 17       -0.000   0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000   0.000   0.000   0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46       -0.000   0.000   0.000  -0.000
 47        0.000  -0.000   0.000  -0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.000   0.000   0.001
 52       -0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000  -0.000   0.000   0.000
 56        0.001   0.000   0.000   0.001
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000   0.000   0.000   0.000
 68        0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.001   0.006   0.000   0.007
 86        0.000   0.005   0.000   0.006
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.001   0.000  -0.001
 90        0.001   0.002   0.000   0.002
 91       -0.000   0.000   0.000   0.000
 92        0.000   0.004   0.000   0.004
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000  -0.000   0.000
 98        0.000   0.002   0.000   0.002
 99        0.000   0.000  -0.000   0.000
100        0.002   0.039   0.000   0.042
101        0.000   0.001  -0.000   0.001
102       -0.000   0.008  -0.000   0.008
103        0.000   0.003   0.000   0.004
104        0.000   0.002   0.000   0.002
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.001   0.000   0.001
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.001
117        0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000   0.000   0.000   0.000
120        0.001   0.000   0.000   0.001
121        0.000   0.002   0.000   0.002
122        0.010   0.034   0.000   0.044
123        0.000   0.003   0.000   0.003
124        0.010   0.043   0.000   0.053
125        0.000   0.005   0.000   0.005
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.012   0.914   0.000   0.926
------------------------------------------------
tot        0.032   1.109   0.561   1.702
 

 total amount of memory used by VASP on root node    92455. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4594. kBytes
   fftplans  :       8978. kBytes
   grid      :      31768. kBytes
   one-center:         93. kBytes
   wavefun   :      17022. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      119.345
                            User time (sec):      116.005
                          System time (sec):        3.340
                         Elapsed time (sec):      123.118
  
                   Maximum memory used (kb):      313388.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87536
                          Major page faults:            7
                 Voluntary context switches:        36660
