 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.03.21  21:08:48
 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

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

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


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


 ion  position               nearest neighbor table
   1  0.432  0.184  0.099- 106 1.99  99 2.59  15 2.59  13 2.61   3 2.62 104 2.72  98 2.93
   2  0.761  0.067  0.071- 114 1.88 107 1.88 103 3.06
   3  0.417  0.319  0.250- 109 1.99  98 2.57  13 2.59  15 2.61   1 2.62 105 2.70  99 3.02
   4  0.506  0.433  0.692- 117 1.88 110 1.88 102 3.08
   5  0.748  0.837  0.942- 112 1.99   7 2.56 101 2.59   9 2.59  11 2.67 103 2.74 100 2.84
   6  0.196  0.190  0.259- 111 1.88 113 1.89 105 3.07
   7  0.600  0.664  0.912- 115 1.99   5 2.56 100 2.60   9 2.63  11 2.65 102 2.68 101 3.04
   8  0.567  0.309  0.002- 108 1.89 116 1.89 104 3.07
   9  0.565  0.816  0.902- 118 1.99 103 2.58  11 2.58   5 2.59   7 2.63 100 2.71 102 2.97
  10  0.239  0.937  0.932- 126 1.89 119 1.89  99 3.05
  11  0.586  0.693  0.751- 121 2.00   9 2.58 102 2.60   7 2.65   5 2.67 101 2.70 103 2.86
  12  0.489  0.556  0.301- 122 1.89 129 1.89  98 3.08
  13  0.252  0.168  0.072- 124 1.99 105 2.59   3 2.59   1 2.61  15 2.62  99 2.69 104 3.02
  14  0.807  0.831  0.732- 130 1.92 125 1.93 123 1.93 101 3.17
  15  0.400  0.332  0.083- 127 1.99 104 2.58   1 2.59   3 2.61  13 2.62  98 2.71 105 2.98
  16  0.428  0.689  0.996- 120 1.88 128 1.88 100 3.07
  17  0.731  0.288  0.970-  68 1.10
  18  0.723  0.159  0.914-  68 1.10
  19  0.824  0.266  0.041-  68 1.10
  20  0.502  0.044  0.166-  69 1.10
  21  0.639  0.101  0.241-  69 1.10
  22  0.567  0.974  0.121-  69 1.10
  23  0.184  0.212  0.443-  72 1.10
  24  0.257  0.341  0.563-  72 1.10
  25  0.276  0.232  0.557-  72 1.10
  26  0.624  0.453  0.455-  73 1.10
  27  0.642  0.398  0.537-  73 1.10
  28  0.648  0.525  0.589-  73 1.10
  29  0.945  0.263  0.234-  76 1.10
  30  0.065  0.310  0.225-  76 1.10
  31  0.061  0.285  0.327-  76 1.10
  32  0.958  0.835  0.006-  77 1.10
  33  0.039  0.897  0.142-  77 1.10
  34  0.092  0.944  0.068-  77 1.10
  35  0.471  0.237  0.681-  80 1.10
  36  0.414  0.192  0.755-  80 1.10
  37  0.541  0.214  0.774-  80 1.10
  38  0.668  0.664  0.120-  81 1.10
  39  0.743  0.602  0.139-  81 1.10
  40  0.621  0.554  0.143-  81 1.10
  41  0.263  0.708  0.025-  84 1.10
  42  0.274  0.839  0.085-  84 1.10
  43  0.171  0.735  0.958-  84 1.10
  44  0.497  0.955  0.834-  85 1.10
  45  0.360  0.897  0.757-  85 1.10
  46  0.431  0.024  0.878-  85 1.10
  47  0.810  0.782  0.542-  88 1.10
  48  0.739  0.645  0.429-  88 1.10
  49  0.712  0.746  0.423-  88 1.10
  50  0.377  0.547  0.545-  89 1.10
  51  0.357  0.601  0.462-  89 1.10
  52  0.350  0.473  0.411-  89 1.10
  53  0.055  0.746  0.762-  92 1.10
  54  0.934  0.696  0.771-  92 1.10
  55  0.940  0.728  0.672-  92 1.10
  56  0.048  0.173  0.009-  93 1.10
  57  0.964  0.115  0.875-  93 1.10
  58  0.914  0.065  0.947-  93 1.10
  59  0.528  0.757  0.317-  96 1.10
  60  0.585  0.806  0.245-  96 1.10
  61  0.457  0.781  0.225-  96 1.10
  62  0.333  0.334  0.876-  97 1.10
  63  0.259  0.398  0.857-  97 1.10
  64  0.381  0.445  0.853-  97 1.10
  65  0.894  0.985  0.713- 130 0.97
  66  0.597  0.113  0.105- 106 1.34 107 1.37  69 1.48
  67  0.672  0.191  0.032- 108 1.34 107 1.36  68 1.48
  68  0.741  0.228  0.987-  17 1.10  19 1.10  18 1.10  67 1.48
  69  0.574  0.054  0.161-  20 1.10  22 1.10  21 1.10  66 1.48
  70  0.494  0.385  0.483- 109 1.34 110 1.37  73 1.48
  71  0.343  0.308  0.480- 111 1.34 110 1.36  72 1.48
  72  0.260  0.271  0.512-  23 1.10  25 1.10  24 1.10  71 1.48
  73  0.608  0.444  0.518-  26 1.10  28 1.10  27 1.10  70 1.48
  74  0.985  0.992  0.101- 112 1.34 113 1.37  77 1.48
  75  0.983  0.141  0.176- 114 1.34 113 1.36  76 1.48
  76  0.015  0.256  0.244-  29 1.10  31 1.10  30 1.10  75 1.48
  77  0.020  0.913  0.077-  32 1.10  34 1.10  33 1.10  74 1.48
  78  0.609  0.508  0.990- 115 1.34 116 1.37  81 1.48
  79  0.536  0.360  0.840- 117 1.34 116 1.36  80 1.48
  80  0.488  0.244  0.758-  35 1.10  37 1.10  36 1.10  79 1.48
  81  0.663  0.586  0.104-  38 1.10  40 1.10  39 1.10  78 1.48
  82  0.399  0.885  0.893- 118 1.34 119 1.37  85 1.48
  83  0.323  0.807  0.965- 120 1.34 119 1.36  84 1.48
  84  0.254  0.770  0.011-  41 1.10  43 1.10  42 1.10  83 1.48
  85  0.424  0.944  0.838-  44 1.10  46 1.10  45 1.10  82 1.48
  86  0.505  0.612  0.514- 121 1.34 122 1.37  89 1.48
  87  0.654  0.685  0.511- 123 1.34 122 1.36  88 1.48
  88  0.734  0.716  0.475-  47 1.10  49 1.10  48 1.10  87 1.48
  89  0.391  0.555  0.481-  50 1.10  52 1.10  51 1.10  86 1.48
  90  0.018  0.016  0.908- 124 1.34 125 1.37  93 1.48
  91  0.018  0.867  0.827- 126 1.34 125 1.36  92 1.48
  92  0.985  0.753  0.754-  53 1.10  55 1.10  54 1.10  91 1.48
  93  0.984  0.097  0.937-  56 1.10  58 1.10  57 1.10  90 1.48
  94  0.393  0.490  0.006- 127 1.34 128 1.37  97 1.48
  95  0.465  0.637  0.157- 129 1.34 128 1.36  96 1.48
  96  0.511  0.752  0.241-  59 1.10  61 1.10  60 1.10  95 1.48
  97  0.339  0.412  0.892-  62 1.10  64 1.10  63 1.10  94 1.48
  98  0.589  0.417  0.243-   3 2.57  15 2.71   1 2.93  12 3.08
  99  0.326  0.078  0.168-   1 2.59  13 2.69   3 3.02  10 3.05
 100  0.667  0.839  0.088-   7 2.60   9 2.71   5 2.84  16 3.07
 101  0.753  0.672  0.820-   5 2.59  11 2.70   7 3.04  14 3.17
 102  0.413  0.579  0.752-  11 2.60   7 2.68   9 2.97   4 3.08
 103  0.673  0.922  0.834-   9 2.58   5 2.74  11 2.86   2 3.06
 104  0.329  0.156  0.910-  15 2.58   1 2.72  13 3.02   8 3.07
 105  0.255  0.346  0.177-  13 2.59   3 2.70  15 2.98   6 3.07
 106  0.551  0.166  0.085-  66 1.34 108 1.38   1 1.99
 107  0.673  0.126  0.073-  67 1.36  66 1.37   2 1.88
 108  0.599  0.217  0.039-  67 1.34 106 1.38   8 1.89
 109  0.420  0.331  0.384-  70 1.34 111 1.38   3 1.99
 110  0.448  0.373  0.546-  71 1.36  70 1.37   4 1.88
 111  0.325  0.281  0.382-  71 1.34 109 1.38   6 1.88
 112  0.886  0.967  0.057-  74 1.34 114 1.38   5 1.99
 113  0.049  0.101  0.175-  75 1.36  74 1.37   6 1.89
 114  0.884  0.061  0.106-  75 1.34 112 1.38   2 1.88
 115  0.593  0.535  0.917-  78 1.34 117 1.38   7 1.99
 116  0.573  0.399  0.945-  79 1.36  78 1.37   8 1.89
 117  0.547  0.440  0.821-  79 1.34 115 1.38   4 1.88
 118  0.445  0.830  0.913-  82 1.34 120 1.38   9 1.99
 119  0.324  0.873  0.926-  83 1.36  82 1.37  10 1.89
 120  0.395  0.780  0.958-  83 1.34 118 1.38  16 1.88
 121  0.580  0.669  0.613-  86 1.34 123 1.38  11 2.00
 122  0.548  0.619  0.448-  87 1.36  86 1.37  12 1.89
 123  0.674  0.716  0.611-  87 1.34 121 1.38  14 1.93
 124  0.116  0.039  0.953-  90 1.34 126 1.38  13 1.99
 125  0.954  0.908  0.830-  91 1.36  90 1.37  14 1.93
 126  0.116  0.944  0.901-  91 1.34 124 1.38  10 1.89
 127  0.412  0.463  0.079-  94 1.34 129 1.38  15 1.99
 128  0.427  0.599  0.052-  95 1.36  94 1.37  16 1.88
 129  0.457  0.556  0.175-  95 1.34 127 1.38  12 1.89
 130  0.821  0.929  0.682-  65 0.97  14 1.92
 

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 =    130
   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  49  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   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 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 =     535.0000    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.               =      21.63       146.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.941513  1.779201 12.060828  0.886446
  Thomas-Fermi vector in A             =   2.069031
 
 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           65
 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) 
   0.43244632  0.18372500  0.09901656
   0.76062308  0.06655670  0.07117734
   0.41708616  0.31905208  0.24974024
   0.50598068  0.43295747  0.69192930
   0.74781202  0.83702493  0.94191330
   0.19589524  0.18983896  0.25863281
   0.59985211  0.66449676  0.91199946
   0.56659441  0.30863147  0.00220551
   0.56489965  0.81607284  0.90160129
   0.23942564  0.93652621  0.93171655
   0.58572184  0.69281950  0.75111900
   0.48935134  0.55626677  0.30127886
   0.25171295  0.16796091  0.07240079
   0.80746392  0.83066923  0.73194270
   0.39991491  0.33190607  0.08282796
   0.42847859  0.68904784  0.99592076
   0.73101083  0.28826664  0.97017262
   0.72270736  0.15905360  0.91358971
   0.82433407  0.26573958  0.04081675
   0.50173468  0.04350324  0.16617712
   0.63872128  0.10066898  0.24102089
   0.56664338  0.97425783  0.12085687
   0.18367723  0.21225130  0.44259505
   0.25706330  0.34089991  0.56343781
   0.27597398  0.23233132  0.55692240
   0.62371214  0.45283826  0.45528180
   0.64244632  0.39811356  0.53738243
   0.64761105  0.52463478  0.58853778
   0.94518241  0.26269165  0.23415984
   0.06548536  0.30958921  0.22453446
   0.06093978  0.28530354  0.32726057
   0.95793501  0.83520355  0.00571833
   0.03911531  0.89738745  0.14209211
   0.09172487  0.94415118  0.06817318
   0.47114634  0.23743099  0.68109536
   0.41434839  0.19207491  0.75500646
   0.54075423  0.21389070  0.77389356
   0.66823993  0.66413526  0.11997749
   0.74314305  0.60200101  0.13905190
   0.62132678  0.55351219  0.14282885
   0.26254822  0.70789661  0.02549813
   0.27436171  0.83864552  0.08529759
   0.17137844  0.73455681  0.95782523
   0.49674920  0.95488694  0.83406374
   0.36011632  0.89743941  0.75747139
   0.43090612  0.02376024  0.87764404
   0.80986150  0.78208808  0.54216886
   0.73853072  0.64528895  0.42934007
   0.71226753  0.74628859  0.42313894
   0.37694182  0.54687505  0.54504057
   0.35682867  0.60064876  0.46237250
   0.35023446  0.47349974  0.41094753
   0.05453019  0.74576544  0.76207129
   0.93389584  0.69630547  0.77059313
   0.93995693  0.72806261  0.67229842
   0.04812479  0.17250631  0.00937222
   0.96405888  0.11470931  0.87468612
   0.91355655  0.06476019  0.94721231
   0.52780935  0.75707391  0.31661473
   0.58481857  0.80571987  0.24467636
   0.45748672  0.78122576  0.22487618
   0.33327004  0.33442042  0.87599422
   0.25944286  0.39766636  0.85706245
   0.38124458  0.44500107  0.85318204
   0.89444731  0.98479272  0.71342632
   0.59749759  0.11333415  0.10540187
   0.67226761  0.19106446  0.03249555
   0.74141953  0.22830685  0.98674918
   0.57426038  0.05414125  0.16100507
   0.49373190  0.38493322  0.48264371
   0.34330169  0.30768357  0.48039510
   0.26022725  0.27107152  0.51244469
   0.60834883  0.44393613  0.51785500
   0.98506732  0.99237047  0.10139606
   0.98321739  0.14095211  0.17628921
   0.01534072  0.25606508  0.24439264
   0.02032679  0.91270883  0.07739570
   0.60906826  0.50806127  0.98990304
   0.53566237  0.35988503  0.84013319
   0.48784893  0.24441417  0.75772768
   0.66299458  0.58645149  0.10432576
   0.39919141  0.88458232  0.89311393
   0.32334833  0.80672130  0.96535013
   0.25400136  0.76965007  0.01098913
   0.42368326  0.94403991  0.83800058
   0.50504631  0.61221100  0.51418778
   0.65354467  0.68476085  0.51133959
   0.73368125  0.71619438  0.47476769
   0.39084637  0.55456836  0.48144613
   0.01776033  0.01576164  0.90821859
   0.01793019  0.86702190  0.82723404
   0.98484935  0.75292380  0.75387863
   0.98427000  0.09664065  0.93707043
   0.39327182  0.49043267  0.00619250
   0.46509291  0.63701440  0.15698908
   0.51128031  0.75156056  0.24058747
   0.33926813  0.41240439  0.89166789
   0.58907857  0.41694036  0.24281884
   0.32621280  0.07802461  0.16810831
   0.66682008  0.83880346  0.08781268
   0.75277496  0.67213360  0.81993330
   0.41338392  0.57916478  0.75233854
   0.67293575  0.92179731  0.83421266
   0.32920972  0.15584911  0.90994208
   0.25545338  0.34595179  0.17672812
   0.55072758  0.16611324  0.08471447
   0.67332532  0.12595309  0.07262730
   0.59919566  0.21652861  0.03929939
   0.42035742  0.33133135  0.38354016
   0.44840596  0.37323567  0.54603908
   0.32471461  0.28120092  0.38208785
   0.88558260  0.96697206  0.05729848
   0.04895673  0.10117130  0.17549526
   0.88439502  0.06138116  0.10583450
   0.59266365  0.53476958  0.91652411
   0.57319634  0.39884780  0.94492686
   0.54679146  0.44035052  0.82124140
   0.44465345  0.83039473  0.91281770
   0.32357779  0.87289553  0.92623571
   0.39548109  0.77990124  0.95777429
   0.58020010  0.66925334  0.61304288
   0.54799601  0.61883092  0.44803671
   0.67429693  0.71566488  0.61086481
   0.11625101  0.03866841  0.95282875
   0.95368605  0.90842088  0.83023506
   0.11644320  0.94423229  0.90061218
   0.41191288  0.46320645  0.07878923
   0.42658935  0.59911456  0.05223851
   0.45660629  0.55634706  0.17462529
   0.82059061  0.92943506  0.68173726
 
 position of ions in cartesian coordinates  (Angst):
   5.21984000  1.86698000  1.26335000
  11.04565000  0.40383000  0.90815000
   3.61346000  2.64175000  3.18643000
   2.56424000  0.86016000  8.82831000
   2.99823000  4.71757000 12.01785000
   0.90420000  0.72260000  3.29989000
   1.81680000  2.47760000 11.63618000
   6.96623000  4.40302000  0.02814000
   0.46300000  4.72864000 11.50351000
  -5.34892000  6.22127000 11.88775000
   2.08418000  4.12492000  9.58351000
   3.17713000  5.64122000  3.84401000
   2.63388000  1.84664000  0.92376000
   4.79430000  6.24713000  9.33884000
   3.94573000  4.11409000  1.05680000
  -1.29640000  2.18149000 12.70693000
   5.73077000 -3.35954000 12.37841000
   6.56084000 -4.77334000 11.65647000
  11.02121000  3.49074000  0.52078000
   6.81030000 -0.65955000  2.12025000
   8.29530000 -0.41851000  3.07518000
   2.72560000 13.01997000  1.54201000
  -0.14831000 -0.37627000  5.64706000
  -0.23110000  0.53348000  7.18889000
   0.70030000 -0.97109000  7.10576000
   5.21282000  2.97136000  5.80893000
   5.48156000  1.55396000  6.85645000
   4.64017000  2.97110000  7.50914000
  12.12329000  1.95484000  2.98764000
  -1.64381000  2.70077000  2.86483000
  -1.98830000  1.56011000  4.17551000
   9.99675000 11.91717000  0.07296000
  -5.04444000 11.75518000  1.81295000
  -4.20282000 12.99542000  0.86982000
   3.17765000 -1.85644000  8.69008000
   2.26363000 -3.07646000  9.63311000
   4.01013000 -2.90980000  9.87409000
   6.04735000  8.58536000  1.53079000
   7.47529000  7.54829000  1.77416000
   5.85945000  6.82471000  1.82235000
  -0.06582000  9.94129000  0.32533000
  -0.86345000 11.35226000  1.08831000
  -5.35841000  3.12727000 12.22087000
  -1.10047000  7.23792000 10.64180000
  -2.57142000  7.00634000  9.66456000
   2.97893000 -6.43350000 11.19784000
   5.86700000  7.01608000  6.91752000
   5.99540000  5.92775000  5.47794000
   5.04464000  7.42207000  5.39882000
   0.52260000  3.62533000  6.95416000
   0.24029000  5.03349000  5.89940000
   1.06431000  3.60944000  5.24327000
  -6.43542000  4.79865000  9.72325000
   7.34550000  4.02454000  9.83198000
   7.65328000  5.23800000  8.57784000
  -0.27275000  2.39820000  0.11958000
  10.68261000 -5.10815000 11.16010000
   9.89703000 -6.38326000 12.08546000
   2.57157000  8.39870000  4.03968000
   3.46232000  9.65061000  3.12182000
   1.72038000  9.45264000  2.86919000
  -0.27476000 -1.97167000 11.17679000
  -1.69300000 -0.91978000 10.93524000
  -0.07044000 -0.21193000 10.88573000
   5.33549000  8.59731000  9.10259000
   8.13294000  0.80960000  1.34482000
   9.13641000  2.48551000  0.41461000
   6.16372000 -4.34619000 12.58991000
   7.88718000 -0.46728000  2.05426000
   3.48659000  1.78768000  6.15804000
   1.61719000  0.69871000  6.12935000
   0.41711000 -0.07299000  6.53827000
   4.77580000  2.36092000  6.60730000
   9.14159000 13.42957000  1.29371000
  13.62949000  0.65801000  2.24927000
  -2.19247000  1.78096000  3.11820000
  -5.16089000 12.47394000  0.98749000
   2.53127000 -0.36405000 12.63015000
   2.84022000 -1.33020000 10.71924000
   3.08795000 -2.34789000  9.66783000
   6.46885000  7.59362000  1.33109000
  -2.44114000  5.77530000 11.39522000
  -3.45770000  4.10269000 12.31688000
  -0.48855000 10.93767000  0.14021000
  -2.17953000  7.05219000 10.69203000
   2.24849000  4.79916000  6.56051000
   4.13518000  5.86016000  6.52417000
   5.33747000  6.59260000  6.05755000
   0.94810000  4.22634000  6.14276000
  -3.45760000 -6.78403000 11.58794000
  -7.94604000  6.03228000 10.55466000
   7.87650000  4.96440000  9.61872000
  10.84577000 -5.84841000 11.95606000
   3.25395000  6.97590000  0.07901000
   2.92551000  7.91129000  2.00302000
   2.65320000  8.90653000  3.06965000
  -0.68646000 -0.97580000 11.37677000
   5.73476000  4.09707000  3.09812000
   3.90561000 -0.18006000  2.14489000
   5.16633000 11.33511000  1.12040000
   4.49657000  3.29755000 10.46151000
   0.06962000  2.48781000  9.59907000
   1.79801000  6.76288000 10.64370000
   0.53684000 -4.79108000 11.60993000
   1.26618000  3.59051000  2.25487000
   7.19742000  1.72514000  1.08087000
   9.36012000  1.24328000  0.92665000
   7.84034000  2.79768000  0.50142000
   3.05783000  1.78492000  4.89358000
   2.60090000  1.13086000  6.96690000
   1.87511000  1.07819000  4.87505000
   7.93082000 13.40618000  0.73107000
  -0.52251000  0.09442000  2.23914000
  12.84107000  0.06222000  1.35034000
   2.42191000  0.58480000 11.69391000
   2.77732000 -1.58101000 12.05630000
   2.63206000 -0.03201000 10.47820000
  -1.51384000  4.84718000 11.64662000
  -3.67169000  5.35229000 11.81782000
  -2.16532000  3.77706000 12.22022000
   2.68617000  4.85311000  7.82180000
   3.13738000  5.40453000  5.71649000
   3.88069000  5.53460000  7.79401000
  -2.25009000 -6.80028000 12.15712000
   6.21097000  6.60201000 10.59295000
  -7.16075000  6.57170000 11.49089000
   3.40380000  6.02567000  1.00527000
   2.96730000  8.17699000  0.66651000
   3.18052000  6.61990000  2.22804000
   4.63892000  8.04909000  8.69827000
 


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


 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    92480. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4619. kBytes
   fftplans  :       8978. kBytes
   grid      :      31768. kBytes
   one-center:         93. kBytes
   wavefun   :      17022. kBytes
 
     INWAV:  cpu time    1.7046: real time    1.7214
 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         1144 (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    0.0079: real time    0.0094


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


    POTLOK:  cpu time    0.5804: real time    0.5829
    SETDIJ:  cpu time    0.0469: real time    0.0689
    TRIAL :  cpu time    2.6362: real time    2.6990
    CORREC:  cpu time    1.3191: real time    1.3235
    CHARGE:  cpu time    0.2446: real time    0.2446
    --------------------------------------------
      LOOP:  cpu time    4.8365: real time    4.9289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7505647E+03  (-0.1760226E-08)
 number of electron     535.0000005 magnetization       1.0000000
 augmentation part      109.9961081 magnetization       0.5094383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       481.77547438
  Ewald energy   TEWEN  =     23126.00788015
  -Hartree energ DENC   =    -57605.65791551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.10260542
  PAW double counting   =     51334.23946069   -52907.94075207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3772.50970859
  atomic energy  EATOM  =     36884.41828432
  ---------------------------------------------------
  free energy    TOTEN  =      -750.56467122 eV

  energy without entropy =     -750.56467122  energy(sigma->0) =     -750.56467122


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




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


    POTLOK:  cpu time    0.5782: real time    0.5803
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time    2.5497: real time    2.5531
    CORREC:  cpu time    5.1237: real time    5.1250
    CHARGE:  cpu time    0.2477: real time    0.2477
    --------------------------------------------
      LOOP:  cpu time    8.5356: real time    8.5440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709850E-08  (-0.6639089E-08)
 number of electron     535.0000005 magnetization       1.0000000
 augmentation part      109.9961090 magnetization       0.5094368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       481.77547438
  Ewald energy   TEWEN  =     23126.00788015
  -Hartree energ DENC   =    -57605.65770816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.10257027
  PAW double counting   =     51334.24056393   -52907.94153727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3772.51019883
  atomic energy  EATOM  =     36884.41828432
  ---------------------------------------------------
  free energy    TOTEN  =      -750.56467122 eV

  energy without entropy =     -750.56467122  energy(sigma->0) =     -750.56467122


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


  average scaling for gradient   0.9497


 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 -70.9378       2 -70.7138       3 -70.9585       4 -70.7822       5 -70.9305
       6 -70.7267       7 -70.9409       8 -70.7030       9 -70.9020      10 -70.7422
      11 -70.9036      12 -70.6288      13 -70.9814      14 -72.0048      15 -70.9451
      16 -70.7272      17 -38.8130      18 -38.7380      19 -38.8428      20 -38.4915
      21 -38.5951      22 -38.4681      23 -38.8514      24 -38.7997      25 -38.8859
      26 -38.5091      27 -38.6256      28 -38.4944      29 -38.8421      30 -38.7930
      31 -38.8761      32 -38.5233      33 -38.6328      34 -38.5012      35 -38.8587
      36 -38.7984      37 -38.8722      38 -38.5003      39 -38.6201      40 -38.4819
      41 -38.8435      42 -38.7913      43 -38.8750      44 -38.4609      45 -38.5891
      46 -38.4517      47 -38.3319      48 -38.4969      49 -38.5130      50 -38.4565
      51 -38.5583      52 -38.4424      53 -38.8942      54 -38.8522      55 -38.9315
      56 -38.4866      57 -38.5628      58 -38.4597      59 -38.7484      60 -38.7328
      61 -38.8165      62 -38.5059      63 -38.6141      64 -38.4943      65 -39.7230
      66 -56.9170      67 -56.9954      68 -55.4691      69 -55.1506      70 -56.9543
      71 -57.0361      72 -55.5175      73 -55.1775      74 -56.9501      75 -57.0273
      76 -55.5066      77 -55.1850      78 -56.9723      79 -57.0536      80 -55.5164
      81 -55.1689      82 -56.9316      83 -57.0231      84 -55.5063      85 -55.1312
      86 -56.8364      87 -56.8600      88 -55.1040      89 -55.1091      90 -57.0223
      91 -57.1172      92 -55.5594      93 -55.1329      94 -56.9257      95 -56.9858
      96 -55.4407      97 -55.1727      98 -96.6522      99 -96.6661     100 -96.6931
     101 -96.7407     102 -96.6444     103 -96.5769     104 -96.6442     105 -96.6942
     106 -70.8754     107 -70.6369     108 -71.0773     109 -70.9086     110 -70.6841
     111 -71.1143     112 -70.9016     113 -70.6713     114 -71.1175     115 -70.9475
     116 -70.6857     117 -71.1584     118 -70.8976     119 -70.6583     120 -71.1141
     121 -70.8151     122 -70.5232     123 -70.9461     124 -70.9672     125 -70.7561
     126 -71.1725     127 -70.8790     128 -70.6456     129 -71.0596     130 -75.2535
 
 
 
 E-fermi :  -0.9072     XC(G=0):  -5.3488     alpha+bet : -4.2996


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.3520      1.00000
      2     -23.2889      1.00000
      3     -23.2811      1.00000
      4     -23.2754      1.00000
      5     -23.2635      1.00000
      6     -23.2382      1.00000
      7     -23.2340      1.00000
      8     -23.1599      1.00000
      9     -19.2678      1.00000
     10     -18.9194      1.00000
     11     -18.9066      1.00000
     12     -18.8803      1.00000
     13     -18.8646      1.00000
     14     -18.8607      1.00000
     15     -18.8317      1.00000
     16     -18.8240      1.00000
     17     -18.7351      1.00000
     18     -17.5647      1.00000
     19     -17.5115      1.00000
     20     -17.4985      1.00000
     21     -17.4890      1.00000
     22     -17.4870      1.00000
     23     -17.4485      1.00000
     24     -17.4461      1.00000
     25     -17.3291      1.00000
     26     -15.0028      1.00000
     27     -14.9689      1.00000
     28     -14.9609      1.00000
     29     -14.9580      1.00000
     30     -14.9457      1.00000
     31     -14.9206      1.00000
     32     -14.9165      1.00000
     33     -14.7452      1.00000
     34     -14.2275      1.00000
     35     -14.2164      1.00000
     36     -14.2007      1.00000
     37     -14.1918      1.00000
     38     -14.1846      1.00000
     39     -14.1581      1.00000
     40     -14.1540      1.00000
     41     -14.0370      1.00000
     42     -13.5912      1.00000
     43     -13.5680      1.00000
     44     -13.4045      1.00000
     45     -13.3647      1.00000
     46     -13.3504      1.00000
     47     -13.3260      1.00000
     48     -13.3012      1.00000
     49     -13.2707      1.00000
     50     -11.5509      1.00000
     51     -11.5283      1.00000
     52     -11.4937      1.00000
     53     -11.4762      1.00000
     54     -11.4671      1.00000
     55     -11.4372      1.00000
     56     -11.4097      1.00000
     57     -11.3376      1.00000
     58     -11.2242      1.00000
     59     -11.1512      1.00000
     60     -11.1459      1.00000
     61     -11.1363      1.00000
     62     -11.1202      1.00000
     63     -11.1075      1.00000
     64     -11.1005      1.00000
     65     -10.9696      1.00000
     66      -9.1182      1.00000
     67      -9.1136      1.00000
     68      -8.9747      1.00000
     69      -8.9704      1.00000
     70      -8.9493      1.00000
     71      -8.8923      1.00000
     72      -8.7722      1.00000
     73      -8.7202      1.00000
     74      -8.6729      1.00000
     75      -8.6073      1.00000
     76      -8.6017      1.00000
     77      -8.5760      1.00000
     78      -8.2108      1.00000
     79      -8.1665      1.00000
     80      -8.1486      1.00000
     81      -8.0938      1.00000
     82      -7.1835      1.00000
     83      -7.1542      1.00000
     84      -7.1439      1.00000
     85      -7.1304      1.00000
     86      -7.1149      1.00000
     87      -7.1110      1.00000
     88      -7.1076      1.00000
     89      -7.0933      1.00000
     90      -7.0733      1.00000
     91      -7.0566      1.00000
     92      -7.0533      1.00000
     93      -7.0496      1.00000
     94      -7.0290      1.00000
     95      -7.0226      1.00000
     96      -7.0075      1.00000
     97      -6.9938      1.00000
     98      -6.9858      1.00000
     99      -6.9497      1.00000
    100      -6.9394      1.00000
    101      -6.9120      1.00000
    102      -6.8982      1.00000
    103      -6.8748      1.00000
    104      -6.8695      1.00000
    105      -6.7701      1.00000
    106      -6.6165      1.00000
    107      -6.5713      1.00000
    108      -6.5309      1.00000
    109      -6.5021      1.00000
    110      -6.4728      1.00000
    111      -6.4698      1.00000
    112      -6.4293      1.00000
    113      -6.4112      1.00000
    114      -6.3657      1.00000
    115      -6.3250      1.00000
    116      -6.3071      1.00000
    117      -6.2942      1.00000
    118      -6.2769      1.00000
    119      -6.2266      1.00000
    120      -6.1716      1.00000
    121      -6.1377      1.00000
    122      -6.1182      1.00000
    123      -6.0960      1.00000
    124      -6.0913      1.00000
    125      -6.0642      1.00000
    126      -6.0497      1.00000
    127      -6.0461      1.00000
    128      -6.0294      1.00000
    129      -5.9761      1.00000
    130      -5.9556      1.00000
    131      -5.9401      1.00000
    132      -5.9125      1.00000
    133      -5.8791      1.00000
    134      -5.8357      1.00000
    135      -5.8281      1.00000
    136      -5.8063      1.00000
    137      -5.7706      1.00000
    138      -5.7194      1.00000
    139      -5.6665      1.00000
    140      -5.3209      1.00000
    141      -5.2606      1.00000
    142      -5.2548      1.00000
    143      -5.2191      1.00000
    144      -5.2156      1.00000
    145      -5.0551      1.00000
    146      -4.9577      1.00000
    147      -4.9528      1.00000
    148      -4.8735      1.00000
    149      -4.8003      1.00000
    150      -4.6485      1.00000
    151      -4.6285      1.00000
    152      -4.6210      1.00000
    153      -4.6116      1.00000
    154      -4.5340      1.00000
    155      -4.5060      1.00000
    156      -4.4680      1.00000
    157      -4.4634      1.00000
    158      -4.4395      1.00000
    159      -4.4365      1.00000
    160      -4.4101      1.00000
    161      -4.4001      1.00000
    162      -4.3159      1.00000
    163      -4.2291      1.00000
    164      -4.1099      1.00000
    165      -4.0985      1.00000
    166      -4.0860      1.00000
    167      -4.0778      1.00000
    168      -4.0611      1.00000
    169      -4.0024      1.00000
    170      -3.9767      1.00000
    171      -3.8263      1.00000
    172      -3.6898      1.00000
    173      -3.6779      1.00000
    174      -3.5769      1.00000
    175      -3.5219      1.00000
    176      -3.4961      1.00000
    177      -3.4730      1.00000
    178      -3.4532      1.00000
    179      -3.4252      1.00000
    180      -3.4156      1.00000
    181      -3.3815      1.00000
    182      -3.3474      1.00000
    183      -3.2849      1.00000
    184      -3.2448      1.00000
    185      -3.2042      1.00000
    186      -3.1747      1.00000
    187      -3.1259      1.00000
    188      -3.1228      1.00000
    189      -3.1004      1.00000
    190      -3.0006      1.00000
    191      -2.9875      1.00000
    192      -2.7979      1.00000
    193      -2.7869      1.00000
    194      -2.7401      1.00000
    195      -2.7047      1.00000
    196      -2.6467      1.00000
    197      -2.5960      1.00000
    198      -2.4953      1.00000
    199      -2.4834      1.00000
    200      -2.4572      1.00000
    201      -2.4184      1.00000
    202      -2.3911      1.00000
    203      -2.3671      1.00000
    204      -2.3230      1.00000
    205      -2.2692      1.00000
    206      -2.2457      1.00000
    207      -2.2299      1.00000
    208      -2.2214      1.00000
    209      -2.2074      1.00000
    210      -2.1870      1.00000
    211      -2.1531      1.00000
    212      -2.1354      1.00000
    213      -2.1259      1.00000
    214      -2.1179      1.00000
    215      -2.1174      1.00000
    216      -2.0842      1.00000
    217      -2.0823      1.00000
    218      -2.0552      1.00000
    219      -2.0529      1.00000
    220      -2.0252      1.00000
    221      -2.0135      1.00000
    222      -1.9956      1.00000
    223      -1.9889      1.00000
    224      -1.9753      1.00000
    225      -1.9656      1.00000
    226      -1.9572      1.00000
    227      -1.9465      1.00000
    228      -1.9306      1.00000
    229      -1.9262      1.00000
    230      -1.9093      1.00000
    231      -1.9025      1.00000
    232      -1.8915      1.00000
    233      -1.8751      1.00000
    234      -1.8437      1.00000
    235      -1.8387      1.00000
    236      -1.8044      1.00000
    237      -1.7939      1.00000
    238      -1.7794      1.00000
    239      -1.7616      1.00000
    240      -1.7473      1.00000
    241      -1.7294      1.00000
    242      -1.7246      1.00000
    243      -1.6811      1.00000
    244      -1.6627      1.00000
    245      -1.6449      1.00000
    246      -1.6225      1.00000
    247      -1.5341      1.00000
    248      -1.5028      1.00000
    249      -1.5011      1.00000
    250      -1.4855      1.00000
    251      -1.4774      1.00000
    252      -1.4419      1.00000
    253      -1.4107      1.00000
    254      -1.3961      1.00000
    255      -1.3590      1.00000
    256      -1.3499      1.00000
    257      -1.3416      1.00000
    258      -1.3057      1.00000
    259      -1.2959      1.00000
    260      -1.2863      1.00000
    261      -1.2307      1.00000
    262      -1.2016      1.00000
    263      -1.1750      1.00000
    264      -1.0845      1.00000
    265      -1.0296      1.00000
    266      -1.0277      1.00000
    267      -0.9966      1.00000
    268      -0.9647      1.00000
    269       1.2635      0.00000
    270       1.4109      0.00000
    271       2.2455      0.00000
    272       2.2769      0.00000
    273       2.3548      0.00000
    274       2.3709      0.00000
    275       2.4049      0.00000
    276       2.4567      0.00000
    277       2.4632      0.00000
    278       2.4823      0.00000
    279       2.5291      0.00000
    280       2.5842      0.00000
    281       2.6453      0.00000
    282       2.7087      0.00000
    283       2.7499      0.00000
    284       2.7795      0.00000
    285       2.7985      0.00000
    286       2.8124      0.00000
    287       2.8520      0.00000
    288       2.8802      0.00000
    289       3.0464      0.00000
    290       3.0826      0.00000
    291       3.0951      0.00000
    292       3.1162      0.00000
    293       3.1401      0.00000
    294       3.2638      0.00000
    295       3.3265      0.00000
    296       3.3649      0.00000
    297       3.3764      0.00000
    298       3.4058      0.00000
    299       3.4277      0.00000
    300       3.4913      0.00000
    301       3.5882      0.00000
    302       3.5939      0.00000
    303       3.6634      0.00000
    304       3.7059      0.00000
    305       3.7178      0.00000
    306       3.7851      0.00000
    307       3.7990      0.00000
    308       3.8444      0.00000
    309       3.8789      0.00000
    310       3.8947      0.00000
    311       3.9871      0.00000
    312       4.0464      0.00000
    313       4.1275      0.00000
    314       4.1708      0.00000
    315       4.1887      0.00000
    316       4.1969      0.00000
    317       4.2448      0.00000
    318       4.2991      0.00000
    319       4.3163      0.00000
    320       4.3335      0.00000
    321       4.3889      0.00000
    322       4.4076      0.00000
    323       4.4313      0.00000
    324       4.4630      0.00000
    325       4.5669      0.00000
    326       4.5779      0.00000
    327       4.6011      0.00000
    328       4.6856      0.00000
    329       4.6972      0.00000
    330       4.7382      0.00000
    331       4.7595      0.00000
    332       4.8026      0.00000
    333       4.8996      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.3363      1.00000
      2     -23.2877      1.00000
      3     -23.2805      1.00000
      4     -23.2749      1.00000
      5     -23.2635      1.00000
      6     -23.2381      1.00000
      7     -23.2339      1.00000
      8     -23.1432      1.00000
      9     -18.9858      1.00000
     10     -18.9067      1.00000
     11     -18.8801      1.00000
     12     -18.8664      1.00000
     13     -18.8611      1.00000
     14     -18.8318      1.00000
     15     -18.8246      1.00000
     16     -18.7602      1.00000
     17     -18.7151      1.00000
     18     -17.5605      1.00000
     19     -17.5107      1.00000
     20     -17.4983      1.00000
     21     -17.4889      1.00000
     22     -17.4868      1.00000
     23     -17.4484      1.00000
     24     -17.4461      1.00000
     25     -17.3145      1.00000
     26     -14.9990      1.00000
     27     -14.9687      1.00000
     28     -14.9607      1.00000
     29     -14.9579      1.00000
     30     -14.9457      1.00000
     31     -14.9206      1.00000
     32     -14.9165      1.00000
     33     -14.7430      1.00000
     34     -14.2252      1.00000
     35     -14.2157      1.00000
     36     -14.2004      1.00000
     37     -14.1913      1.00000
     38     -14.1846      1.00000
     39     -14.1580      1.00000
     40     -14.1539      1.00000
     41     -14.0283      1.00000
     42     -13.5789      1.00000
     43     -13.5615      1.00000
     44     -13.3779      1.00000
     45     -13.3638      1.00000
     46     -13.3496      1.00000
     47     -13.3222      1.00000
     48     -13.2998      1.00000
     49     -13.2648      1.00000
     50     -11.5431      1.00000
     51     -11.5191      1.00000
     52     -11.4930      1.00000
     53     -11.4734      1.00000
     54     -11.4665      1.00000
     55     -11.4362      1.00000
     56     -11.4087      1.00000
     57     -11.3218      1.00000
     58     -11.2070      1.00000
     59     -11.1509      1.00000
     60     -11.1457      1.00000
     61     -11.1362      1.00000
     62     -11.1202      1.00000
     63     -11.1075      1.00000
     64     -11.1001      1.00000
     65     -10.9612      1.00000
     66      -9.1159      1.00000
     67      -9.0924      1.00000
     68      -8.9696      1.00000
     69      -8.9607      1.00000
     70      -8.9490      1.00000
     71      -8.8809      1.00000
     72      -8.7711      1.00000
     73      -8.7055      1.00000
     74      -8.6681      1.00000
     75      -8.6066      1.00000
     76      -8.6012      1.00000
     77      -8.5723      1.00000
     78      -8.2057      1.00000
     79      -8.1660      1.00000
     80      -8.1479      1.00000
     81      -8.0837      1.00000
     82      -7.1710      1.00000
     83      -7.1536      1.00000
     84      -7.1350      1.00000
     85      -7.1292      1.00000
     86      -7.1127      1.00000
     87      -7.1091      1.00000
     88      -7.1001      1.00000
     89      -7.0856      1.00000
     90      -7.0709      1.00000
     91      -7.0562      1.00000
     92      -7.0529      1.00000
     93      -7.0493      1.00000
     94      -7.0264      1.00000
     95      -7.0212      1.00000
     96      -7.0050      1.00000
     97      -6.9874      1.00000
     98      -6.9797      1.00000
     99      -6.9441      1.00000
    100      -6.9363      1.00000
    101      -6.9093      1.00000
    102      -6.8906      1.00000
    103      -6.8695      1.00000
    104      -6.8585      1.00000
    105      -6.7659      1.00000
    106      -6.5739      1.00000
    107      -6.5331      1.00000
    108      -6.5089      1.00000
    109      -6.4741      1.00000
    110      -6.4675      1.00000
    111      -6.4339      1.00000
    112      -6.4134      1.00000
    113      -6.3643      1.00000
    114      -6.3279      1.00000
    115      -6.3216      1.00000
    116      -6.3014      1.00000
    117      -6.2846      1.00000
    118      -6.2711      1.00000
    119      -6.2198      1.00000
    120      -6.1613      1.00000
    121      -6.1327      1.00000
    122      -6.1164      1.00000
    123      -6.0942      1.00000
    124      -6.0889      1.00000
    125      -6.0635      1.00000
    126      -6.0481      1.00000
    127      -6.0413      1.00000
    128      -6.0232      1.00000
    129      -5.9709      1.00000
    130      -5.9523      1.00000
    131      -5.9374      1.00000
    132      -5.9076      1.00000
    133      -5.8660      1.00000
    134      -5.8298      1.00000
    135      -5.8270      1.00000
    136      -5.7890      1.00000
    137      -5.7606      1.00000
    138      -5.7060      1.00000
    139      -5.6595      1.00000
    140      -5.3099      1.00000
    141      -5.2533      1.00000
    142      -5.2446      1.00000
    143      -5.2121      1.00000
    144      -5.1819      1.00000
    145      -5.0463      1.00000
    146      -4.9544      1.00000
    147      -4.9159      1.00000
    148      -4.8643      1.00000
    149      -4.6489      1.00000
    150      -4.6270      1.00000
    151      -4.6219      1.00000
    152      -4.5985      1.00000
    153      -4.5726      1.00000
    154      -4.5036      1.00000
    155      -4.4829      1.00000
    156      -4.4613      1.00000
    157      -4.4573      1.00000
    158      -4.4367      1.00000
    159      -4.4277      1.00000
    160      -4.4048      1.00000
    161      -4.3672      1.00000
    162      -4.2832      1.00000
    163      -4.1392      1.00000
    164      -4.1005      1.00000
    165      -4.0899      1.00000
    166      -4.0801      1.00000
    167      -4.0595      1.00000
    168      -4.0497      1.00000
    169      -3.9940      1.00000
    170      -3.8511      1.00000
    171      -3.6980      1.00000
    172      -3.6778      1.00000
    173      -3.6005      1.00000
    174      -3.5118      1.00000
    175      -3.4942      1.00000
    176      -3.4881      1.00000
    177      -3.4541      1.00000
    178      -3.4219      1.00000
    179      -3.4128      1.00000
    180      -3.3979      1.00000
    181      -3.3373      1.00000
    182      -3.2950      1.00000
    183      -3.2536      1.00000
    184      -3.2346      1.00000
    185      -3.1576      1.00000
    186      -3.1413      1.00000
    187      -3.1028      1.00000
    188      -3.0200      1.00000
    189      -3.0108      1.00000
    190      -2.9491      1.00000
    191      -2.8668      1.00000
    192      -2.7869      1.00000
    193      -2.7315      1.00000
    194      -2.6455      1.00000
    195      -2.6000      1.00000
    196      -2.5677      1.00000
    197      -2.5028      1.00000
    198      -2.4897      1.00000
    199      -2.4759      1.00000
    200      -2.4484      1.00000
    201      -2.4125      1.00000
    202      -2.3678      1.00000
    203      -2.3417      1.00000
    204      -2.3199      1.00000
    205      -2.2662      1.00000
    206      -2.2348      1.00000
    207      -2.2272      1.00000
    208      -2.2166      1.00000
    209      -2.2042      1.00000
    210      -2.1823      1.00000
    211      -2.1494      1.00000
    212      -2.1329      1.00000
    213      -2.1218      1.00000
    214      -2.1150      1.00000
    215      -2.1116      1.00000
    216      -2.0803      1.00000
    217      -2.0770      1.00000
    218      -2.0504      1.00000
    219      -2.0446      1.00000
    220      -2.0157      1.00000
    221      -2.0113      1.00000
    222      -1.9923      1.00000
    223      -1.9851      1.00000
    224      -1.9649      1.00000
    225      -1.9599      1.00000
    226      -1.9523      1.00000
    227      -1.9392      1.00000
    228      -1.9217      1.00000
    229      -1.9194      1.00000
    230      -1.9048      1.00000
    231      -1.8951      1.00000
    232      -1.8876      1.00000
    233      -1.8583      1.00000
    234      -1.8359      1.00000
    235      -1.8003      1.00000
    236      -1.7960      1.00000
    237      -1.7691      1.00000
    238      -1.7569      1.00000
    239      -1.7432      1.00000
    240      -1.7252      1.00000
    241      -1.7033      1.00000
    242      -1.6839      1.00000
    243      -1.6610      1.00000
    244      -1.6417      1.00000
    245      -1.6210      1.00000
    246      -1.6104      1.00000
    247      -1.5266      1.00000
    248      -1.4964      1.00000
    249      -1.4898      1.00000
    250      -1.4779      1.00000
    251      -1.4672      1.00000
    252      -1.4364      1.00000
    253      -1.3891      1.00000
    254      -1.3827      1.00000
    255      -1.3557      1.00000
    256      -1.3379      1.00000
    257      -1.3190      1.00000
    258      -1.3003      1.00000
    259      -1.2782      1.00000
    260      -1.2256      1.00000
    261      -1.1988      1.00000
    262      -1.1672      1.00000
    263      -1.1099      1.00000
    264      -1.0426      1.00000
    265      -1.0238      1.00000
    266      -0.9921      1.00000
    267      -0.9635      1.00000
    268      -0.5273      0.00000
    269       1.2649      0.00000
    270       1.4161      0.00000
    271       2.2470      0.00000
    272       2.2799      0.00000
    273       2.3572      0.00000
    274       2.3731      0.00000
    275       2.4065      0.00000
    276       2.4577      0.00000
    277       2.4662      0.00000
    278       2.4861      0.00000
    279       2.5360      0.00000
    280       2.5854      0.00000
    281       2.6526      0.00000
    282       2.7118      0.00000
    283       2.7546      0.00000
    284       2.7822      0.00000
    285       2.8027      0.00000
    286       2.8202      0.00000
    287       2.8572      0.00000
    288       2.8959      0.00000
    289       3.0517      0.00000
    290       3.0863      0.00000
    291       3.0982      0.00000
    292       3.1200      0.00000
    293       3.1447      0.00000
    294       3.2709      0.00000
    295       3.3338      0.00000
    296       3.3700      0.00000
    297       3.3819      0.00000
    298       3.4084      0.00000
    299       3.4309      0.00000
    300       3.5041      0.00000
    301       3.5911      0.00000
    302       3.5974      0.00000
    303       3.6706      0.00000
    304       3.7142      0.00000
    305       3.7233      0.00000
    306       3.7893      0.00000
    307       3.8024      0.00000
    308       3.8481      0.00000
    309       3.8952      0.00000
    310       3.8974      0.00000
    311       3.9904      0.00000
    312       4.0531      0.00000
    313       4.1651      0.00000
    314       4.1783      0.00000
    315       4.1912      0.00000
    316       4.2010      0.00000
    317       4.2486      0.00000
    318       4.3012      0.00000
    319       4.3218      0.00000
    320       4.3380      0.00000
    321       4.3928      0.00000
    322       4.4138      0.00000
    323       4.4368      0.00000
    324       4.4651      0.00000
    325       4.5688      0.00000
    326       4.5795      0.00000
    327       4.6041      0.00000
    328       4.6901      0.00000
    329       4.7031      0.00000
    330       4.7436      0.00000
    331       4.7632      0.00000
    332       4.8058      0.00000
    333       4.9071      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
 -8.119   0.017  -0.004  -0.002   0.005  -0.799  -0.013   0.004
  0.017  -8.120  -0.000   0.001  -0.007  -0.013  -0.801   0.000
 -0.004  -0.000  -8.112   0.009  -0.010   0.004   0.000  -0.806
 -0.002   0.001   0.009  -8.097   0.014   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.014  -8.124  -0.004   0.005   0.005
 -0.799  -0.013   0.004   0.002  -0.004   7.574   0.009  -0.005
 -0.013  -0.801   0.000  -0.002   0.005   0.009   7.573  -0.001
  0.004   0.000  -0.806  -0.007   0.005  -0.005  -0.001   7.576
  0.002  -0.002  -0.007  -0.815  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.005  -0.011  -0.794   0.003  -0.003  -0.005
 -0.002  -0.001  -0.005  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.001  -0.009  -0.009   0.006   0.006  -0.006  -0.003
 -0.021   0.001  -0.003  -0.001  -0.001   0.014   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
 -0.028   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
 pseudopotential strength for first ion, spin component:           2
 -8.119   0.017  -0.004  -0.002   0.005  -0.799  -0.013   0.004
  0.017  -8.120  -0.000   0.001  -0.007  -0.013  -0.801   0.000
 -0.004  -0.000  -8.112   0.009  -0.010   0.004   0.000  -0.806
 -0.002   0.001   0.009  -8.097   0.014   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.014  -8.124  -0.004   0.005   0.005
 -0.799  -0.013   0.004   0.002  -0.004   7.574   0.009  -0.005
 -0.013  -0.801   0.000  -0.002   0.005   0.009   7.573  -0.001
  0.004   0.000  -0.806  -0.007   0.005  -0.005  -0.001   7.576
  0.002  -0.002  -0.007  -0.815  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.005  -0.011  -0.794   0.003  -0.003  -0.005
 -0.002  -0.001  -0.005  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.001  -0.009  -0.009   0.006   0.006  -0.006  -0.003
 -0.021   0.001  -0.003  -0.001  -0.001   0.014   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
 -0.028   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
  1.944   0.009  -0.010  -0.013   0.017  -0.011  -0.004   0.001   0.000  -0.003  -0.021   0.006   0.005  -0.017   0.019  -0.004
  0.009   1.955  -0.000   0.001  -0.011  -0.004  -0.023   0.000   0.001   0.007   0.026   0.003  -0.010  -0.015  -0.015  -0.002
 -0.010  -0.000   1.943   0.001   0.016   0.001   0.000  -0.015  -0.003  -0.006   0.031   0.018  -0.021   0.015   0.018  -0.002
 -0.013   0.001   0.001   1.951   0.005   0.000   0.001  -0.003  -0.017  -0.002   0.007   0.005  -0.016   0.005   0.003  -0.001
  0.017  -0.011   0.016   0.005   1.921  -0.003   0.007  -0.006  -0.002  -0.002  -0.041  -0.027   0.015   0.010  -0.040  -0.000
 -0.011  -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  -0.014   0.002
 -0.004  -0.023   0.000   0.001   0.007  -0.002   0.014  -0.001  -0.000   0.002  -0.025   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  -0.062   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  -0.004  -0.026   0.003   0.013  -0.017  -0.006  -0.001
 -0.003   0.007  -0.006  -0.002  -0.002  -0.006   0.002  -0.013  -0.004   0.034   0.077  -0.011  -0.008  -0.010   0.061   0.001
 -0.021   0.026   0.031   0.007  -0.041  -0.002  -0.025  -0.062  -0.026   0.077   1.570  -0.199  -0.011  -0.005   0.049   0.001
  0.006   0.003   0.018   0.005  -0.027  -0.001   0.003   0.008   0.003  -0.011  -0.199   0.031   0.001   0.002  -0.012  -0.000
  0.005  -0.010  -0.021  -0.016   0.015  -0.029   0.013   0.015   0.013  -0.008  -0.011   0.001   0.176  -0.023  -0.007  -0.014
 -0.017  -0.015   0.015   0.005   0.010   0.013   0.015  -0.012  -0.017  -0.010  -0.005   0.002  -0.023   0.151  -0.023   0.002
  0.019  -0.015   0.018   0.003  -0.040  -0.014   0.011  -0.029  -0.006   0.061   0.049  -0.012  -0.007  -0.023   0.320   0.000
 -0.004  -0.002  -0.002  -0.001  -0.000   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  -0.007   0.001  -0.001  -0.001   0.001   0.001   0.001   0.001  -0.000   0.002  -0.012   0.002  -0.000
  0.003  -0.001   0.011   0.001  -0.021   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   0.328   9.278   9.955
  2        0.431   0.314   9.274  10.019
  3        0.352   0.330   9.278   9.959
  4        0.434   0.312   9.273  10.019
  5        0.349   0.332   9.280   9.962
  6        0.427   0.314   9.275  10.016
  7        0.349   0.324   9.280   9.953
  8        0.423   0.310   9.275  10.009
  9        0.353   0.331   9.279   9.963
 10        0.423   0.311   9.274  10.008
 11        0.344   0.327   9.280   9.951
 12        0.423   0.315   9.275  10.013
 13        0.352   0.330   9.277   9.958
 14        0.403   0.385   9.123   9.911
 15        0.351   0.329   9.278   9.958
 16        0.432   0.312   9.274  10.017
 17        0.637   0.045   0.000   0.681
 18        0.631   0.045   0.000   0.676
 19        0.636   0.044   0.000   0.679
 20        0.637   0.046   0.000   0.683
 21        0.634   0.043   0.000   0.678
 22        0.634   0.046   0.000   0.680
 23        0.636   0.045   0.000   0.681
 24        0.632   0.045   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.683
 27        0.634   0.043   0.000   0.678
 28        0.634   0.046   0.000   0.680
 29        0.637   0.045   0.000   0.681
 30        0.632   0.045   0.000   0.676
 31        0.636   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.683
 33        0.634   0.043   0.000   0.678
 34        0.634   0.046   0.000   0.680
 35        0.637   0.045   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   0.683
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.637   0.045   0.000   0.681
 42        0.632   0.044   0.000   0.676
 43        0.636   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.678
 46        0.634   0.046   0.000   0.680
 47        0.634   0.047   0.000   0.681
 48        0.634   0.044   0.000   0.678
 49        0.635   0.044   0.000   0.679
 50        0.637   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.678
 52        0.635   0.046   0.000   0.681
 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        0.637   0.047   0.000   0.684
 57        0.634   0.044   0.000   0.678
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.681
 60        0.632   0.044   0.000   0.676
 61        0.636   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.683
 63        0.634   0.043   0.000   0.678
 64        0.634   0.046   0.000   0.680
 65        0.635   0.119   0.000   0.754
 66        0.865   1.749   0.000   2.614
 67        0.865   1.755   0.000   2.620
 68        0.840   1.812   0.000   2.652
 69        0.840   1.821   0.000   2.661
 70        0.865   1.749   0.000   2.614
 71        0.865   1.755   0.000   2.620
 72        0.840   1.812   0.000   2.652
 73        0.840   1.821   0.000   2.661
 74        0.864   1.749   0.000   2.613
 75        0.865   1.755   0.000   2.620
 76        0.840   1.813   0.000   2.653
 77        0.840   1.821   0.000   2.661
 78        0.864   1.746   0.000   2.611
 79        0.865   1.754   0.000   2.619
 80        0.840   1.812   0.000   2.652
 81        0.840   1.821   0.000   2.661
 82        0.865   1.748   0.000   2.612
 83        0.865   1.755   0.000   2.619
 84        0.840   1.812   0.000   2.652
 85        0.841   1.821   0.000   2.662
 86        0.864   1.749   0.000   2.613
 87        0.866   1.751   0.000   2.617
 88        0.841   1.816   0.000   2.657
 89        0.841   1.821   0.000   2.661
 90        0.865   1.748   0.000   2.613
 91        0.865   1.755   0.000   2.620
 92        0.840   1.813   0.000   2.653
 93        0.841   1.822   0.000   2.663
 94        0.864   1.749   0.000   2.614
 95        0.865   1.754   0.000   2.619
 96        0.840   1.813   0.000   2.652
 97        0.840   1.820   0.000   2.661
 98        1.504   2.760   0.035   4.299
 99        1.504   2.760   0.035   4.299
100        1.504   2.759   0.036   4.298
101        1.505   2.757   0.033   4.294
102        1.504   2.762   0.034   4.300
103        1.506   2.757   0.035   4.298
104        1.504   2.760   0.034   4.298
105        1.504   2.759   0.036   4.298
106        1.246   2.610   0.000   3.856
107        1.234   2.680   0.000   3.915
108        1.240   2.627   0.000   3.867
109        1.246   2.610   0.000   3.856
110        1.234   2.681   0.000   3.914
111        1.240   2.628   0.000   3.868
112        1.246   2.610   0.000   3.856
113        1.234   2.679   0.000   3.913
114        1.241   2.629   0.000   3.869
115        1.245   2.606   0.000   3.851
116        1.234   2.678   0.000   3.912
117        1.240   2.627   0.000   3.867
118        1.246   2.610   0.000   3.855
119        1.234   2.678   0.000   3.912
120        1.240   2.628   0.000   3.868
121        1.245   2.610   0.000   3.854
122        1.235   2.679   0.000   3.914
123        1.241   2.628   0.000   3.869
124        1.247   2.608   0.000   3.855
125        1.236   2.677   0.000   3.913
126        1.241   2.625   0.000   3.866
127        1.246   2.610   0.000   3.856
128        1.234   2.679   0.000   3.913
129        1.241   2.627   0.000   3.868
130        1.573   3.455   0.000   5.028
------------------------------------------------
tot      107.948 153.417 148.550 409.916
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.005   0.006
  5       -0.000  -0.000   0.009   0.008
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.011   0.010
  8        0.000   0.000   0.001   0.002
  9        0.000  -0.000   0.000   0.000
 10        0.002   0.000   0.004   0.006
 11        0.000   0.000   0.004   0.004
 12        0.000   0.000   0.002   0.002
 13        0.000   0.000   0.003   0.003
 14       -0.004   0.019   0.440   0.455
 15       -0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000  -0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   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        0.000   0.000   0.000   0.000
 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       -0.000   0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   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       -0.004   0.004   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       -0.000  -0.000   0.000  -0.000
 86        0.001   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.003
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.001   0.000  -0.001
 91        0.001   0.001   0.000   0.002
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000  -0.000  -0.000  -0.000
 99        0.000   0.002   0.000   0.002
100        0.000   0.001   0.000   0.001
101        0.003   0.054   0.000   0.058
102        0.000   0.001  -0.000   0.001
103       -0.000  -0.000  -0.000  -0.000
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  -0.000   0.000  -0.000
115        0.000   0.002   0.000   0.002
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118       -0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.002   0.000   0.002
123        0.007   0.023   0.000   0.030
124        0.000   0.002   0.000   0.002
125        0.008   0.035   0.000   0.043
126        0.000   0.004   0.000   0.004
127       -0.000   0.000   0.000   0.000
128       -0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.005   0.229   0.000   0.234
------------------------------------------------
tot        0.020   0.388   0.481   0.890
 
    FORLOC:  cpu time    0.1316: real time    0.1316
    FORNL :  cpu time    3.1641: real time    3.1688
    STRESS:  cpu time    3.9022: real time    3.9065
    FORCOR:  cpu time    0.6314: real time    0.6328
    OFIELD:  cpu time    0.0023: real time    0.0046

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

         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)  -11.96354

 E6    (eV) :    -7.7417
 E8    (eV) :    -4.2218
 % E8        : 35.29
    FORVDW:  cpu time    0.9997: real time    1.3439

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   481.77547   481.77547   481.77547
  Ewald    6433.70112 10245.37327  6446.78801  4466.84162  4341.38992 -6033.30542
  Hartree 18006.82818 21623.91370 17974.92916  4293.09219  4197.17841 -5855.83134
  E(xc)   -2429.03576 -2429.02735 -2428.63813    -0.27416    -0.48614     0.79597
  Local  -30901.10259-38327.78939-30886.06625 -8754.52185 -8544.36264 11905.47954
  n-local   153.48574   156.69232   152.39023     2.03230     3.23414    -3.72162
  augment  1237.75486  1236.09300  1236.66739     2.59587     4.86849    -6.96505
  Kinetic  7024.02768  7019.73878  7030.69977    -9.87221    -0.82954    -6.34368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.58925    -8.75210    -8.59097    -0.17741    -0.18124     0.22928
  -------------------------------------------------------------------------------------
  Total      -1.15455    -1.98230    -0.04532    -0.28364     0.81141     0.33768
  in kB      -0.65770    -1.12922    -0.02581    -0.16158     0.46222     0.19236
  external pressure =       -0.60 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
 -----------------------------------------------------------------------------------------------
   -.344E+03 0.268E+03 -.108E+03   0.346E+03 -.268E+03 0.109E+03   -.188E+01 0.374E+00 -.262E+00
   0.347E+02 -.317E+03 -.442E+03   -.344E+02 0.319E+03 0.444E+03   -.283E+00 -.205E+01 -.243E+01
   -.144E+03 0.632E+02 -.417E+03   0.144E+03 -.642E+02 0.418E+03   -.163E-01 0.955E+00 -.172E+01
   -.201E+03 0.425E+03 0.216E+03   0.202E+03 -.427E+03 -.217E+03   -.968E+00 0.272E+01 0.930E+00
   -.367E+03 0.424E+02 -.272E+03   0.368E+03 -.420E+02 0.274E+03   -.106E+01 -.426E+00 -.154E+01
   0.307E+03 0.340E+03 -.299E+03   -.309E+03 -.342E+03 0.301E+03   0.180E+01 0.159E+01 -.212E+01
   -.112E+03 0.343E+03 -.244E+03   0.113E+03 -.344E+03 0.245E+03   -.991E+00 0.165E+01 -.491E+00
   -.470E+03 -.214E+03 0.106E+03   0.473E+03 0.215E+03 -.107E+03   -.309E+01 -.666E+00 0.738E+00
   0.354E+03 -.227E+03 0.973E+02   -.356E+03 0.228E+03 -.978E+02   0.185E+01 -.719E+00 0.575E+00
   -.300E+02 0.338E+03 0.418E+03   0.297E+02 -.341E+03 -.420E+03   0.316E+00 0.211E+01 0.237E+01
   0.145E+03 -.569E+02 0.409E+03   -.145E+03 0.576E+02 -.411E+03   0.746E-01 -.665E+00 0.202E+01
   0.214E+03 -.439E+03 -.213E+03   -.214E+03 0.442E+03 0.214E+03   0.712E+00 -.298E+01 -.145E+01
   0.348E+03 0.186E+02 0.214E+03   -.349E+03 -.190E+02 -.216E+03   0.932E+00 0.438E+00 0.148E+01
   -.250E+03 -.201E+03 0.221E+03   0.250E+03 0.208E+03 -.224E+03   -.800E+00 -.614E+01 0.327E+01
   0.971E+02 -.324E+03 0.298E+03   -.978E+02 0.326E+03 -.299E+03   0.731E+00 -.175E+01 0.608E+00
   0.474E+03 0.213E+03 -.868E+02   -.477E+03 -.214E+03 0.874E+02   0.292E+01 0.829E+00 -.679E+00
   -.423E+02 -.884E+02 0.222E+02   0.402E+02 0.935E+02 -.233E+02   0.215E+01 -.504E+01 0.109E+01
   -.440E+02 -.429E+02 0.745E+02   0.461E+02 0.408E+02 -.792E+02   -.204E+01 0.214E+01 0.470E+01
   -.664E+02 -.720E+02 -.358E+02   0.707E+02 0.727E+02 0.392E+02   -.429E+01 -.623E+00 -.343E+01
   0.379E+02 0.502E+02 -.729E+02   -.434E+02 -.512E+02 0.733E+02   0.555E+01 0.103E+01 -.367E+00
   -.259E+02 0.182E+02 -.125E+03   0.280E+02 -.180E+02 0.130E+03   -.202E+01 -.192E+00 -.510E+01
   -.113E+02 0.519E+02 -.559E+02   0.138E+02 -.562E+02 0.533E+02   -.253E+01 0.431E+01 0.260E+01
   0.746E+02 0.658E+02 0.105E+02   -.775E+02 -.674E+02 -.150E+02   0.291E+01 0.158E+01 0.451E+01
   0.952E+02 0.832E+01 -.223E+02   -.985E+02 -.530E+01 0.256E+02   0.327E+01 -.303E+01 -.330E+01
   0.245E+02 0.999E+02 -.137E+02   -.232E+02 -.104E+03 0.165E+02   -.137E+01 0.453E+01 -.286E+01
   -.965E+02 -.819E+01 0.873E+01   0.988E+02 0.113E+02 -.128E+02   -.229E+01 -.316E+01 0.410E+01
   -.105E+03 0.713E+02 -.236E+02   0.109E+03 -.753E+02 0.249E+02   -.355E+01 0.398E+01 -.125E+01
   -.687E+02 0.387E+01 -.362E+02   0.681E+02 -.734E+00 0.408E+02   0.657E+00 -.315E+01 -.463E+01
   0.668E+02 -.540E+02 -.547E+02   -.723E+02 0.550E+02 0.541E+02   0.548E+01 -.918E+00 0.624E+00
   0.229E+02 -.945E+02 -.184E+02   -.201E+02 0.991E+02 0.171E+02   -.277E+01 -.464E+01 0.124E+01
   0.416E+02 -.107E+02 -.958E+02   -.406E+02 0.963E+01 0.101E+03   -.101E+01 0.106E+01 -.534E+01
   -.314E+02 0.918E+02 0.147E+02   0.303E+02 -.947E+02 -.194E+02   0.117E+01 0.289E+01 0.471E+01
   -.268E+02 0.104E+03 -.731E+02   0.274E+02 -.107E+03 0.772E+02   -.620E+00 0.360E+01 -.408E+01
   -.525E+02 0.562E+02 -.178E+02   0.574E+02 -.536E+02 0.172E+02   -.495E+01 -.264E+01 0.612E+00
   -.336E+02 0.326E+02 0.886E+02   0.341E+02 -.302E+02 -.936E+02   -.477E+00 -.245E+01 0.500E+01
   0.290E+02 0.598E+02 0.718E+02   -.331E+02 -.635E+02 -.720E+02   0.413E+01 0.370E+01 0.178E+00
   -.819E+02 0.397E+02 0.477E+02   0.865E+02 -.426E+02 -.468E+02   -.463E+01 0.286E+01 -.997E+00
   -.251E+02 -.501E+02 -.762E+02   0.229E+02 0.552E+02 0.773E+02   0.217E+01 -.511E+01 -.108E+01
   -.105E+03 -.130E+02 -.731E+02   0.110E+03 0.128E+02 0.753E+02   -.499E+01 0.216E+00 -.226E+01
   -.280E+02 0.104E+01 -.696E+02   0.249E+02 -.496E+01 0.722E+02   0.313E+01 0.393E+01 -.257E+01
   0.432E+02 0.886E+02 -.206E+02   -.411E+02 -.937E+02 0.215E+02   -.210E+01 0.509E+01 -.954E+00
   0.457E+02 0.428E+02 -.764E+02   -.476E+02 -.407E+02 0.812E+02   0.192E+01 -.208E+01 -.476E+01
   0.678E+02 0.704E+02 0.344E+02   -.721E+02 -.709E+02 -.377E+02   0.436E+01 0.490E+00 0.338E+01
   -.364E+02 -.488E+02 0.718E+02   0.419E+02 0.498E+02 -.721E+02   -.556E+01 -.995E+00 0.287E+00
   0.262E+02 -.177E+02 0.125E+03   -.282E+02 0.175E+02 -.130E+03   0.193E+01 0.177E+00 0.512E+01
   0.122E+02 -.508E+02 0.566E+02   -.148E+02 0.551E+02 -.540E+02   0.255E+01 -.433E+01 -.258E+01
   -.825E+02 -.627E+02 -.505E+00   0.852E+02 0.650E+02 0.497E+01   -.267E+01 -.234E+01 -.448E+01
   -.996E+02 -.151E+01 0.200E+02   0.103E+03 -.177E+01 -.229E+02   -.331E+01 0.329E+01 0.293E+01
   -.289E+02 -.954E+02 0.218E+02   0.275E+02 0.996E+02 -.251E+02   0.142E+01 -.422E+01 0.329E+01
   0.956E+02 0.119E+02 -.107E+02   -.979E+02 -.150E+02 0.149E+02   0.223E+01 0.311E+01 -.417E+01
   0.107E+03 -.701E+02 0.223E+02   -.110E+03 0.741E+02 -.235E+02   0.355E+01 -.398E+01 0.122E+01
   0.715E+02 -.529E+00 0.321E+02   -.709E+02 -.264E+01 -.367E+02   -.557E+00 0.318E+01 0.463E+01
   -.683E+02 0.523E+02 0.565E+02   0.738E+02 -.532E+02 -.560E+02   -.551E+01 0.880E+00 -.490E+00
   -.235E+02 0.954E+02 0.196E+02   0.208E+02 -.100E+03 -.186E+02   0.267E+01 0.474E+01 -.104E+01
   -.437E+02 0.931E+01 0.946E+02   0.426E+02 -.798E+01 -.999E+02   0.110E+01 -.133E+01 0.527E+01
   0.313E+02 -.890E+02 -.200E+02   -.300E+02 0.918E+02 0.248E+02   -.132E+01 -.277E+01 -.476E+01
   0.287E+02 -.110E+03 0.572E+02   -.296E+02 0.114E+03 -.612E+02   0.921E+00 -.373E+01 0.397E+01
   0.535E+02 -.506E+02 0.824E+01   -.585E+02 0.479E+02 -.760E+01   0.491E+01 0.270E+01 -.654E+00
   0.350E+02 -.332E+02 -.855E+02   -.355E+02 0.307E+02 0.905E+02   0.429E+00 0.254E+01 -.498E+01
   -.277E+02 -.619E+02 -.701E+02   0.317E+02 0.657E+02 0.704E+02   -.405E+01 -.377E+01 -.282E+00
   0.842E+02 -.406E+02 -.465E+02   -.889E+02 0.434E+02 0.455E+02   0.468E+01 -.278E+01 0.963E+00
   0.241E+02 0.496E+02 0.779E+02   -.220E+02 -.547E+02 -.790E+02   -.212E+01 0.513E+01 0.107E+01
   0.103E+03 0.115E+02 0.743E+02   -.108E+03 -.112E+02 -.766E+02   0.500E+01 -.269E+00 0.225E+01
   0.259E+02 -.227E+01 0.705E+02   -.228E+02 0.616E+01 -.731E+02   -.315E+01 -.390E+01 0.256E+01
   -.629E+02 -.127E+03 0.129E+02   0.687E+02 0.132E+03 -.966E+01   -.572E+01 -.464E+01 -.325E+01
   -.539E+02 0.935E+02 -.233E+03   0.529E+02 -.980E+02 0.235E+03   0.110E+01 0.465E+01 -.217E+01
   -.217E+03 -.218E+03 0.121E+02   0.220E+03 0.220E+03 -.138E+02   -.343E+01 -.290E+01 0.178E+01
   -.201E+03 -.260E+03 0.673E+02   0.202E+03 0.261E+03 -.685E+02   -.149E+01 -.135E+01 0.114E+01
   -.806E+01 0.140E+03 -.318E+03   0.734E+01 -.142E+03 0.319E+03   0.738E+00 0.259E+01 -.723E+00
   -.226E+03 0.102E+03 -.852E+02   0.230E+03 -.993E+02 0.866E+02   -.441E+01 -.247E+01 -.149E+01
   0.176E+03 0.248E+03 -.670E+02   -.180E+03 -.250E+03 0.683E+02   0.383E+01 0.259E+01 -.135E+01
   0.241E+03 0.232E+03 -.363E+02   -.243E+03 -.233E+03 0.368E+02   0.200E+01 0.101E+01 -.518E+00
   -.331E+03 0.963E+02 -.661E+02   0.334E+03 -.946E+02 0.668E+02   -.210E+01 -.171E+01 -.743E+00
   -.106E+03 0.210E+03 -.127E+03   0.109E+03 -.213E+03 0.125E+03   -.390E+01 0.315E+01 0.151E+01
   0.123E+03 -.138E+03 -.256E+03   -.124E+03 0.142E+03 0.259E+03   0.135E+01 -.360E+01 -.293E+01
   0.166E+03 -.195E+03 -.227E+03   -.167E+03 0.197E+03 0.228E+03   0.738E+00 -.186E+01 -.115E+01
   -.132E+03 0.311E+03 -.108E+03   0.134E+03 -.313E+03 0.107E+03   -.212E+01 0.138E+01 0.117E+01
   -.175E+03 -.114E+02 -.186E+03   0.175E+03 0.123E+02 0.191E+03   0.736E+00 -.952E+00 -.515E+01
   -.163E+03 0.169E+03 0.198E+03   0.164E+03 -.172E+03 -.201E+03   -.883E+00 0.337E+01 0.337E+01
   -.123E+03 0.170E+03 0.261E+03   0.123E+03 -.171E+03 -.263E+03   -.212E+00 0.155E+01 0.173E+01
   -.207E+03 -.719E+02 -.264E+03   0.206E+03 0.724E+02 0.267E+03   0.866E+00 -.507E+00 -.267E+01
   0.575E+02 -.873E+02 0.232E+03   -.564E+02 0.919E+02 -.234E+03   -.115E+01 -.472E+01 0.212E+01
   0.220E+03 0.220E+03 -.111E+02   -.224E+03 -.222E+03 0.128E+02   0.345E+01 0.284E+01 -.178E+01
   0.206E+03 0.259E+03 -.690E+02   -.207E+03 -.260E+03 0.700E+02   0.147E+01 0.139E+01 -.108E+01
   0.120E+02 -.135E+03 0.318E+03   -.112E+02 0.138E+03 -.319E+03   -.816E+00 -.267E+01 0.681E+00
   0.234E+03 -.834E+02 0.757E+02   -.238E+03 0.812E+02 -.770E+02   0.438E+01 0.232E+01 0.139E+01
   -.175E+03 -.209E+03 0.804E+02   0.179E+03 0.212E+03 -.820E+02   -.402E+01 -.303E+01 0.164E+01
   -.259E+03 -.204E+03 0.584E+02   0.262E+03 0.206E+03 -.585E+02   -.240E+01 -.152E+01 0.687E-01
   0.336E+03 -.843E+02 0.559E+02   -.338E+03 0.827E+02 -.565E+02   0.205E+01 0.166E+01 0.645E+00
   0.957E+02 -.187E+03 0.878E+02   -.995E+02 0.190E+03 -.862E+02   0.395E+01 -.339E+01 -.167E+01
   -.128E+03 0.152E+03 0.242E+03   0.130E+03 -.155E+03 -.245E+03   -.149E+01 0.347E+01 0.313E+01
   -.171E+03 0.195E+03 0.226E+03   0.171E+03 -.197E+03 -.228E+03   -.770E+00 0.183E+01 0.131E+01
   0.131E+03 -.302E+03 0.646E+02   -.133E+03 0.303E+03 -.634E+02   0.225E+01 -.161E+01 -.120E+01
   0.168E+03 0.288E+01 0.193E+03   -.167E+03 -.370E+01 -.198E+03   -.647E+00 0.889E+00 0.510E+01
   0.162E+03 -.175E+03 -.194E+03   -.163E+03 0.178E+03 0.197E+03   0.105E+01 -.326E+01 -.347E+01
   0.128E+03 -.175E+03 -.254E+03   -.128E+03 0.176E+03 0.256E+03   0.230E+00 -.143E+01 -.186E+01
   0.200E+03 0.664E+02 0.270E+03   -.199E+03 -.669E+02 -.273E+03   -.799E+00 0.498E+00 0.261E+01
   -.529E+03 -.168E+03 -.356E+03   0.533E+03 0.170E+03 0.357E+03   -.380E+01 -.172E+01 -.195E+01
   -.837E+02 0.578E+03 -.309E+03   0.836E+02 -.582E+03 0.311E+03   0.113E+00 0.397E+01 -.210E+01
   -.269E+02 0.814E+02 -.645E+03   0.266E+02 -.815E+02 0.650E+03   0.391E+00 0.625E-01 -.465E+01
   -.541E+03 0.328E+03 0.558E+01   0.544E+03 -.330E+03 -.639E+01   -.353E+01 0.210E+01 0.866E+00
   0.509E+03 0.179E+03 0.354E+03   -.513E+03 -.180E+03 -.356E+03   0.367E+01 0.172E+01 0.193E+01
   0.106E+03 -.547E+03 0.274E+03   -.106E+03 0.551E+03 -.276E+03   -.556E+00 -.433E+01 0.208E+01
   0.307E+02 -.711E+02 0.648E+03   -.307E+02 0.709E+02 -.652E+03   -.296E-01 0.248E+00 0.445E+01
   0.566E+03 -.336E+03 0.908E+01   -.570E+03 0.339E+03 -.861E+01   0.370E+01 -.257E+01 -.495E+00
   -.605E+02 0.341E+02 -.163E+03   0.347E+02 -.370E+02 0.169E+03   0.259E+02 0.296E+01 -.606E+01
   -.140E+03 -.930E+02 -.179E+03   0.159E+03 0.822E+02 0.181E+03   -.184E+02 0.109E+02 -.184E+01
   -.191E+03 -.191E+03 0.135E+02   0.182E+03 0.211E+03 -.209E+02   0.949E+01 -.205E+02 0.740E+01
   -.144E+03 0.116E+03 -.597E+02   0.158E+03 -.105E+03 0.395E+02   -.134E+02 -.111E+02 0.203E+02
   -.616E+02 0.232E+03 -.613E+02   0.637E+02 -.234E+03 0.824E+02   -.206E+01 0.271E+01 -.211E+02
   0.150E+03 0.225E+03 -.601E+02   -.164E+03 -.230E+03 0.415E+02   0.138E+02 0.489E+01 0.187E+02
   -.515E+02 0.149E+03 -.128E+03   0.443E+02 -.166E+03 0.109E+03   0.722E+01 0.174E+02 0.192E+02
   0.337E+02 0.869E+02 -.239E+03   -.165E+02 -.823E+02 0.251E+03   -.173E+02 -.463E+01 -.120E+02
   0.113E+03 -.109E+03 -.239E+03   -.135E+03 0.114E+03 0.236E+03   0.226E+02 -.567E+01 0.380E+01
   -.174E+03 0.104E+01 -.104E+03   0.170E+03 0.246E+02 0.109E+03   0.430E+01 -.257E+02 -.540E+01
   -.232E+03 0.595E+02 0.311E+01   0.235E+03 -.782E+02 0.757E+01   -.245E+01 0.187E+02 -.107E+02
   -.169E+03 0.141E+03 0.168E+03   0.169E+03 -.131E+03 -.189E+03   -.263E+00 -.982E+01 0.212E+02
   0.653E+02 -.210E+02 0.169E+03   -.396E+02 0.237E+02 -.176E+03   -.258E+02 -.271E+01 0.633E+01
   0.145E+03 0.979E+02 0.179E+03   -.164E+03 -.868E+02 -.180E+03   0.184E+02 -.111E+02 0.174E+01
   0.195E+03 0.197E+03 -.356E+01   -.186E+03 -.218E+03 0.105E+02   -.918E+01 0.205E+02 -.701E+01
   0.150E+03 -.827E+02 0.446E+02   -.164E+03 0.727E+02 -.238E+02   0.136E+02 0.999E+01 -.209E+02
   0.712E+02 -.206E+03 0.612E+02   -.733E+02 0.208E+03 -.825E+02   0.212E+01 -.195E+01 0.213E+02
   -.153E+03 -.141E+03 0.515E+02   0.167E+03 0.146E+03 -.333E+02   -.146E+02 -.497E+01 -.182E+02
   0.398E+02 -.115E+03 0.958E+02   -.325E+02 0.131E+03 -.758E+02   -.727E+01 -.162E+02 -.201E+02
   -.430E+02 -.300E+02 0.187E+03   0.256E+02 0.254E+02 -.199E+03   0.174E+02 0.456E+01 0.117E+02
   -.116E+03 0.131E+03 0.213E+03   0.139E+03 -.137E+03 -.210E+03   -.227E+02 0.608E+01 -.384E+01
   0.146E+03 -.142E+02 0.115E+03   -.141E+03 -.112E+02 -.121E+03   -.542E+01 0.255E+02 0.562E+01
   0.231E+03 -.658E+02 0.201E+01   -.234E+03 0.842E+02 -.122E+02   0.326E+01 -.185E+02 0.102E+02
   0.145E+03 -.158E+03 -.167E+03   -.145E+03 0.148E+03 0.189E+03   -.570E+00 0.102E+02 -.217E+02
   0.296E+02 -.576E+03 0.263E+03   -.592E+02 0.568E+03 -.284E+03   0.297E+02 0.818E+01 0.213E+02
 -----------------------------------------------------------------------------------------------
   -.226E+02 0.233E+01 -.176E+02   0.590E-12 -.205E-11 0.216E-11   0.226E+02 -.233E+01 0.176E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.21984      1.86698      1.26335         0.001120     -0.000238     -0.003811
     11.04565      0.40383      0.90815        -0.000686      0.000971      0.006172
      3.61346      2.64175      3.18643         0.000427     -0.002238      0.000159
      2.56424      0.86016      8.82831         0.003434     -0.000684     -0.001152
      2.99823      4.71757     12.01785        -0.004405      0.001918      0.005635
      0.90420      0.72260      3.29989        -0.000162      0.000299      0.000526
      1.81680      2.47760     11.63618         0.000037     -0.001682     -0.001540
      6.96623      4.40302      0.02814        -0.001087      0.000893     -0.001139
      0.46300      4.72864     11.50351        -0.002358      0.000544     -0.000454
     -5.34892      6.22127     11.88775         0.001203      0.003644     -0.001123
      2.08418      4.12492      9.58351        -0.001794      0.003408     -0.002538
      3.17713      5.64122      3.84401        -0.003554      0.000766     -0.001376
      2.63388      1.84664      0.92376        -0.000103     -0.002379     -0.000775
      4.79430      6.24713      9.33884         0.002374     -0.004763     -0.000335
      3.94573      4.11409      1.05680         0.001572      0.002296     -0.000734
     -1.29640      2.18149     12.70693        -0.001427     -0.000829     -0.002297
      5.73077     -3.35954     12.37841         0.001534     -0.000591      0.002157
      6.56084     -4.77334     11.65647        -0.000068      0.003251      0.005326
     11.02121      3.49074      0.52078        -0.002721      0.001574      0.001314
      6.81030     -0.65955      2.12025         0.001458      0.000858      0.001108
      8.29530     -0.41851      3.07518        -0.001811     -0.001494     -0.000147
      2.72560     13.01997      1.54201        -0.004200      0.001985      0.003092
     -0.14831     -0.37627      5.64706         0.004587      0.000862      0.004089
     -0.23110      0.53348      7.18889         0.004204     -0.002234      0.000369
      0.70030     -0.97109      7.10576         0.002564      0.003130     -0.002036
      5.21282      2.97136      5.80893         0.003242      0.000561     -0.001018
      5.48156      1.55396      6.85645         0.002070      0.005894      0.001797
      4.64017      2.97110      7.50914         0.003137      0.003237     -0.005997
     12.12329      1.95484      2.98764         0.002479      0.001347      0.006669
     -1.64381      2.70077      2.86483        -0.000919     -0.002365      0.005996
     -1.98830      1.56011      4.17551         0.000761      0.001515      0.003409
      9.99675     11.91717      0.07296        -0.000903      0.001757      0.004342
     -5.04444     11.75518      1.81295         0.000871      0.001504     -0.002407
     -4.20282     12.99542      0.86982        -0.003312     -0.001092     -0.000499
      3.17765     -1.85644      8.69008         0.004119     -0.001033     -0.000275
      2.26363     -3.07646      9.63311         0.006119      0.002967     -0.000230
      4.01013     -2.90980      9.87409         0.001282      0.001560     -0.000762
      6.04735      8.58536      1.53079         0.004239     -0.002995      0.000405
      7.47529      7.54829      1.77416        -0.000556      0.000086      0.002052
      5.85945      6.82471      1.82235         0.001692      0.004192     -0.000430
     -0.06582      9.94129      0.32533        -0.003362      0.001111     -0.000349
     -0.86345     11.35226      1.08831        -0.004646     -0.001719     -0.003838
     -5.35841      3.12727     12.22087         0.000137     -0.001780     -0.000240
     -1.10047      7.23792     10.64180        -0.003082     -0.000084     -0.002742
     -2.57142      7.00634      9.66456        -0.000484      0.001695      0.000131
      2.97893     -6.43350     11.19784         0.000957     -0.001077     -0.004051
      5.86700      7.01608      6.91752        -0.006864      0.005707     -0.009210
      5.99540      5.92775      5.47794        -0.002685     -0.002662      0.004802
      5.04464      7.42207      5.39882        -0.001156     -0.011331     -0.010711
      0.52260      3.62533      6.95416        -0.003365      0.001536     -0.000299
      0.24029      5.03349      5.89940        -0.002039     -0.004782     -0.001560
      1.06431      3.60944      5.24327        -0.006281     -0.002639      0.002779
     -6.43542      4.79865      9.72325         0.000750      0.004280     -0.005809
      7.34550      4.02454      9.83198         0.005379      0.004290     -0.008179
      7.65328      5.23800      8.57784         0.003227      0.006189      0.000537
     -0.27275      2.39820      0.11958        -0.007404     -0.011555      0.009548
     10.68261     -5.10815     11.16010         0.002561      0.001679      0.011785
      9.89703     -6.38326     12.08546        -0.001289     -0.002281     -0.004037
      2.57157      8.39870      4.03968        -0.001237      0.001248     -0.005414
      3.46232      9.65061      3.12182        -0.004330      0.000149     -0.000688
      1.72038      9.45264      2.86919        -0.000001     -0.002221      0.000648
     -0.27476     -1.97167     11.17679        -0.000552      0.000726     -0.002597
     -1.69300     -0.91978     10.93524         0.003159      0.001718     -0.004366
     -0.07044     -0.21193     10.88573         0.001591     -0.003638     -0.002497
      5.33549      8.59731      9.10259         0.022513     -0.013472      0.007381
      8.13294      0.80960      1.34482        -0.002729      0.016630     -0.005711
      9.13641      2.48551      0.41461        -0.010267     -0.011135      0.009715
      6.16372     -4.34619     12.58991         0.000838      0.000740     -0.000828
      7.88718     -0.46728      2.05426        -0.001455     -0.001706     -0.003407
      3.48659      1.78768      6.15804        -0.013038     -0.005846     -0.006305
      1.61719      0.69871      6.12935         0.006151      0.003783     -0.003018
      0.41711     -0.07299      6.53827         0.007414     -0.005606      0.000759
      4.77580      2.36092      6.60730         0.002083      0.002451      0.003369
      9.14159     13.42957      1.29371        -0.016622      0.012773      0.005319
     13.62949      0.65801      2.24927        -0.002190     -0.014176     -0.004474
     -2.19247      1.78096      3.11820         0.005757     -0.000180      0.001523
     -5.16089     12.47394      0.98749        -0.000482     -0.008002     -0.000126
      2.53127     -0.36405     12.63015         0.004504     -0.004399     -0.014585
      2.84022     -1.33020     10.71924        -0.001262      0.008568      0.011602
      3.08795     -2.34789      9.66783         0.002575      0.001756      0.008594
      6.46885      7.59362      1.33109        -0.003266      0.008812     -0.000091
     -2.44114      5.77530     11.39522        -0.001867     -0.014498      0.006466
     -3.45770      4.10269     12.31688         0.008658      0.006556     -0.009384
     -0.48855     10.93767      0.14021        -0.001341      0.005326     -0.005273
     -2.17953      7.05219     10.69203        -0.003251     -0.003137     -0.002424
      2.24849      4.79916      6.56051         0.009441      0.010335      0.013333
      4.13518      5.86016      6.52417        -0.019056     -0.004987      0.000358
      5.33747      6.59260      6.05755         0.000108     -0.000310     -0.009262
      0.94810      4.22634      6.14276        -0.003140      0.004480      0.000805
     -3.45760     -6.78403     11.58794         0.013414     -0.015951     -0.001257
     -7.94604      6.03228     10.55466        -0.005792      0.013662      0.011684
      7.87650      4.96440      9.61872        -0.001171      0.001702     -0.002332
     10.84577     -5.84841     11.95606        -0.005445     -0.010706      0.003397
      3.25395      6.97590      0.07901        -0.003935     -0.002633      0.014640
      2.92551      7.91129      2.00302         0.004404     -0.010773     -0.003637
      2.65320      8.90653      3.06965        -0.007792     -0.004476     -0.000815
     -0.68646     -0.97580     11.37677         0.003146      0.002334      0.003784
      5.73476      4.09707      3.09812         0.001894      0.001025     -0.005804
      3.90561     -0.18006      2.14489         0.000069      0.000208     -0.000063
      5.16633     11.33511      1.12040        -0.000523      0.001235     -0.001148
      4.49657      3.29755     10.46151        -0.000115      0.006623     -0.001543
      0.06962      2.48781      9.59907        -0.001296     -0.000309     -0.001349
      1.79801      6.76288     10.64370        -0.000293      0.000827     -0.000576
      0.53684     -4.79108     11.60993        -0.000600      0.000490     -0.001176
      1.26618      3.59051      2.25487         0.002423     -0.000047      0.001575
      7.19742      1.72514      1.08087         0.002639     -0.003296      0.000426
      9.36012      1.24328      0.92665        -0.000394      0.002201      0.000029
      7.84034      2.79768      0.50142         0.003564     -0.001909     -0.000259
      3.05783      1.78492      4.89358         0.004497      0.000803      0.003005
      2.60090      1.13086      6.96690         0.003723      0.001508     -0.001390
      1.87511      1.07819      4.87505         0.003523     -0.001029      0.005343
      7.93082     13.40618      0.73107         0.002178      0.000966      0.006767
     -0.52251      0.09442      2.23914        -0.000925     -0.000052      0.003336
     12.84107      0.06222      1.35034         0.002607      0.002128      0.009360
      2.42191      0.58480     11.69391         0.003945     -0.001045      0.002722
      2.77732     -1.58101     12.05630         0.001809      0.001528     -0.002238
      2.63206     -0.03201     10.47820         0.006435     -0.003591      0.001541
     -1.51384      4.84718     11.64662        -0.005141      0.002439     -0.003239
     -3.67169      5.35229     11.81782        -0.000757     -0.000384     -0.000386
     -2.16532      3.77706     12.22022        -0.006946      0.001472     -0.001028
      2.68617      4.85311      7.82180        -0.004706      0.001196     -0.007374
      3.13738      5.40453      5.71649        -0.001406     -0.001564     -0.001737
      3.88069      5.53460      7.79401        -0.004750      0.005017     -0.006615
     -2.25009     -6.80028     12.15712        -0.006454     -0.001155     -0.001428
      6.21097      6.60201     10.59295        -0.001950     -0.006228      0.006184
     -7.16075      6.57170     11.49089        -0.004426     -0.001008     -0.004279
      3.40380      6.02567      1.00527        -0.001777      0.003890     -0.005871
      2.96730      8.17699      0.66651         0.000118     -0.001290     -0.002598
      3.18052      6.61990      2.22804        -0.004675      0.005150     -0.005017
      4.63892      8.04909      8.69827         0.027361      0.005324     -0.002153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000619      0.000913      0.001634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -762.52821043 eV

  energy  without entropy=     -762.52821043  energy(sigma->0) =     -762.52821043
 


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


    POTLOK:  cpu time    0.6225: real time    0.6241


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


 stress matrix after NEB project (eV)
     -1.15455     -0.28364      0.33768
     -0.28364     -1.98230      0.81141
      0.33768      0.81141     -0.04532
  FORCES: max atom, RMS     0.027957    0.008856
  FORCE total and by dimension    0.100977    0.027361
  Stress total and by dimension    2.640132    1.982296
 writing wavefunctions
     LOOP+:  cpu time   51.9658: real time   52.8553
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.349   0.328   9.278   9.955
  2        0.431   0.314   9.274  10.019
  3        0.352   0.330   9.278   9.959
  4        0.434   0.312   9.273  10.019
  5        0.349   0.332   9.280   9.962
  6        0.427   0.314   9.275  10.016
  7        0.349   0.324   9.280   9.953
  8        0.423   0.310   9.275  10.009
  9        0.353   0.331   9.279   9.963
 10        0.423   0.311   9.274  10.008
 11        0.344   0.327   9.280   9.951
 12        0.423   0.315   9.275  10.013
 13        0.352   0.330   9.277   9.958
 14        0.403   0.385   9.123   9.911
 15        0.351   0.329   9.278   9.958
 16        0.432   0.312   9.274  10.017
 17        0.637   0.045   0.000   0.681
 18        0.631   0.045   0.000   0.676
 19        0.636   0.044   0.000   0.679
 20        0.637   0.046   0.000   0.683
 21        0.634   0.043   0.000   0.678
 22        0.634   0.046   0.000   0.680
 23        0.636   0.045   0.000   0.681
 24        0.632   0.045   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.683
 27        0.634   0.043   0.000   0.678
 28        0.634   0.046   0.000   0.680
 29        0.637   0.045   0.000   0.681
 30        0.632   0.045   0.000   0.676
 31        0.636   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.683
 33        0.634   0.043   0.000   0.678
 34        0.634   0.046   0.000   0.680
 35        0.637   0.045   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   0.683
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.637   0.045   0.000   0.681
 42        0.632   0.044   0.000   0.676
 43        0.636   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.678
 46        0.634   0.046   0.000   0.680
 47        0.634   0.047   0.000   0.681
 48        0.634   0.044   0.000   0.678
 49        0.635   0.044   0.000   0.679
 50        0.637   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.678
 52        0.635   0.046   0.000   0.681
 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        0.637   0.047   0.000   0.684
 57        0.634   0.044   0.000   0.678
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.681
 60        0.632   0.044   0.000   0.676
 61        0.636   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.683
 63        0.634   0.043   0.000   0.678
 64        0.634   0.046   0.000   0.680
 65        0.635   0.119   0.000   0.754
 66        0.865   1.749   0.000   2.614
 67        0.865   1.755   0.000   2.620
 68        0.840   1.812   0.000   2.652
 69        0.840   1.821   0.000   2.661
 70        0.865   1.749   0.000   2.614
 71        0.865   1.755   0.000   2.620
 72        0.840   1.812   0.000   2.652
 73        0.840   1.821   0.000   2.661
 74        0.864   1.749   0.000   2.613
 75        0.865   1.755   0.000   2.620
 76        0.840   1.813   0.000   2.653
 77        0.840   1.821   0.000   2.661
 78        0.864   1.746   0.000   2.611
 79        0.865   1.754   0.000   2.619
 80        0.840   1.812   0.000   2.652
 81        0.840   1.821   0.000   2.661
 82        0.865   1.748   0.000   2.612
 83        0.865   1.755   0.000   2.619
 84        0.840   1.812   0.000   2.652
 85        0.841   1.821   0.000   2.662
 86        0.864   1.749   0.000   2.613
 87        0.866   1.751   0.000   2.617
 88        0.841   1.816   0.000   2.657
 89        0.841   1.821   0.000   2.661
 90        0.865   1.748   0.000   2.613
 91        0.865   1.755   0.000   2.620
 92        0.840   1.813   0.000   2.653
 93        0.841   1.822   0.000   2.663
 94        0.864   1.749   0.000   2.614
 95        0.865   1.754   0.000   2.619
 96        0.840   1.813   0.000   2.652
 97        0.840   1.820   0.000   2.661
 98        1.504   2.760   0.035   4.299
 99        1.504   2.760   0.035   4.299
100        1.504   2.759   0.036   4.298
101        1.505   2.757   0.033   4.294
102        1.504   2.762   0.034   4.300
103        1.506   2.757   0.035   4.298
104        1.504   2.760   0.034   4.298
105        1.504   2.759   0.036   4.298
106        1.246   2.610   0.000   3.856
107        1.234   2.680   0.000   3.915
108        1.240   2.627   0.000   3.867
109        1.246   2.610   0.000   3.856
110        1.234   2.681   0.000   3.914
111        1.240   2.628   0.000   3.868
112        1.246   2.610   0.000   3.856
113        1.234   2.679   0.000   3.913
114        1.241   2.629   0.000   3.869
115        1.245   2.606   0.000   3.851
116        1.234   2.678   0.000   3.912
117        1.240   2.627   0.000   3.867
118        1.246   2.610   0.000   3.855
119        1.234   2.678   0.000   3.912
120        1.240   2.628   0.000   3.868
121        1.245   2.610   0.000   3.854
122        1.235   2.679   0.000   3.914
123        1.241   2.628   0.000   3.869
124        1.247   2.608   0.000   3.855
125        1.236   2.677   0.000   3.913
126        1.241   2.625   0.000   3.866
127        1.246   2.610   0.000   3.856
128        1.234   2.679   0.000   3.913
129        1.241   2.627   0.000   3.868
130        1.573   3.455   0.000   5.028
------------------------------------------------
tot      107.948 153.417 148.550 409.916
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.005   0.006
  5       -0.000  -0.000   0.009   0.008
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.011   0.010
  8        0.000   0.000   0.001   0.002
  9        0.000  -0.000   0.000   0.000
 10        0.002   0.000   0.004   0.006
 11        0.000   0.000   0.004   0.004
 12        0.000   0.000   0.002   0.002
 13        0.000   0.000   0.003   0.003
 14       -0.004   0.019   0.440   0.455
 15       -0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000  -0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   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        0.000   0.000   0.000   0.000
 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       -0.000   0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   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       -0.004   0.004   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       -0.000  -0.000   0.000  -0.000
 86        0.001   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.003
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.001   0.000  -0.001
 91        0.001   0.001   0.000   0.002
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000  -0.000  -0.000  -0.000
 99        0.000   0.002   0.000   0.002
100        0.000   0.001   0.000   0.001
101        0.003   0.054   0.000   0.058
102        0.000   0.001  -0.000   0.001
103       -0.000  -0.000  -0.000  -0.000
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  -0.000   0.000  -0.000
115        0.000   0.002   0.000   0.002
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118       -0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.002   0.000   0.002
123        0.007   0.023   0.000   0.030
124        0.000   0.002   0.000   0.002
125        0.008   0.035   0.000   0.043
126        0.000   0.004   0.000   0.004
127       -0.000   0.000   0.000   0.000
128       -0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.005   0.229   0.000   0.234
------------------------------------------------
tot        0.020   0.388   0.481   0.890
 

 total amount of memory used by VASP on root node    92480. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4619. 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):      118.590
                            User time (sec):      115.628
                          System time (sec):        2.963
                         Elapsed time (sec):      121.735
  
                   Maximum memory used (kb):      316300.
                   Average memory used (kb):           0.
  
                          Minor page faults:        97139
                          Major page faults:            5
                 Voluntary context switches:        33078
