 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.04.01  04:30:21
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    2 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  0.433  0.184  0.099- 110 1.99 103 2.59  15 2.60  13 2.61   3 2.62 108 2.71 102 2.95
   2  0.759  0.065  0.069- 118 1.88 111 1.88 107 3.04
   3  0.417  0.318  0.250- 113 1.99 102 2.58  13 2.59  15 2.61   1 2.62 109 2.70 103 3.00
   4  0.504  0.433  0.692- 121 1.88 114 1.88 106 3.06
   5  0.748  0.835  0.940- 116 1.99   7 2.57 105 2.58   9 2.59  11 2.64 107 2.75 104 2.86
   6  0.195  0.190  0.258- 115 1.88 117 1.88 109 3.07
   7  0.599  0.665  0.913- 119 1.99   5 2.57 104 2.60   9 2.61  11 2.65 106 2.68 105 3.04
   8  0.566  0.308  0.002- 112 1.89 120 1.89 108 3.06
   9  0.566  0.816  0.901- 122 1.98 107 2.57  11 2.59   5 2.59   7 2.61 104 2.72 106 2.96
  10  0.242  0.938  0.933- 130 1.88 123 1.89 103 3.05
  11  0.587  0.692  0.751- 125 2.00   9 2.59 106 2.60   5 2.64   7 2.65 105 2.70 107 2.86
  12  0.492  0.558  0.302- 133 1.89 126 1.89 102 3.06
  13  0.252  0.167  0.071- 128 1.99 109 2.59   3 2.59   1 2.61  15 2.62 103 2.70 108 3.00
  14  0.808  0.831  0.735- 134 1.82 129 1.93 127 1.94
  15  0.400  0.332  0.084- 131 1.99 108 2.58   1 2.60   3 2.61  13 2.62 102 2.72 109 2.97
  16  0.431  0.690  0.997- 124 1.88 132 1.88 104 3.06
  17  0.731  0.288  0.970-  71 1.10
  18  0.722  0.159  0.913-  71 1.10
  19  0.824  0.265  0.040-  71 1.10
  20  0.502  0.044  0.166-  72 1.10
  21  0.639  0.101  0.241-  72 1.10
  22  0.568  0.975  0.121-  72 1.10
  23  0.182  0.212  0.442-  75 1.10
  24  0.255  0.341  0.563-  75 1.10
  25  0.274  0.232  0.557-  75 1.10
  26  0.623  0.453  0.456-  76 1.10
  27  0.640  0.396  0.536-  76 1.10
  28  0.647  0.523  0.590-  76 1.10
  29  0.943  0.261  0.232-  79 1.10
  30  0.064  0.309  0.223-  79 1.10
  31  0.059  0.284  0.326-  79 1.10
  32  0.958  0.835  0.005-  80 1.10
  33  0.039  0.897  0.142-  80 1.10
  34  0.092  0.944  0.069-  80 1.10
  35  0.470  0.238  0.681-  83 1.10
  36  0.413  0.192  0.754-  83 1.10
  37  0.539  0.214  0.773-  83 1.10
  38  0.668  0.664  0.120-  84 1.10
  39  0.743  0.602  0.138-  84 1.10
  40  0.622  0.553  0.143-  84 1.10
  41  0.264  0.708  0.025-  87 1.10
  42  0.277  0.839  0.086-  87 1.10
  43  0.174  0.736  0.959-  87 1.10
  44  0.499  0.956  0.834-  88 1.10
  45  0.362  0.898  0.758-  88 1.10
  46  0.432  0.024  0.878-  88 1.10
  47  0.813  0.784  0.545-  91 1.10
  48  0.743  0.649  0.431-  91 1.10
  49  0.715  0.750  0.427-  91 1.10
  50  0.379  0.547  0.545-  92 1.10
  51  0.360  0.603  0.464-  92 1.10
  52  0.352  0.475  0.411-  92 1.10
  53  0.058  0.744  0.768-  95 1.10
  54  0.937  0.694  0.776-  95 1.10
  55  0.943  0.723  0.676-  95 1.10
  56  0.048  0.171  0.003-  96 1.10
  57  0.961  0.105  0.866-  96 1.10
  58  0.914  0.063  0.945-  96 1.10
  59  0.529  0.758  0.317-  99 1.10
  60  0.587  0.807  0.245-  99 1.10
  61  0.459  0.783  0.226-  99 1.10
  62  0.333  0.335  0.877- 100 1.10
  63  0.259  0.398  0.859- 100 1.10
  64  0.380  0.446  0.853- 100 1.10
  65  0.950  0.994  0.677- 101 1.10
  66  0.001  0.015  0.591- 101 1.10
  67  0.064  0.985  0.682- 101 1.10
  68  0.073  0.114  0.728- 101 1.10
  69  0.598  0.114  0.105- 110 1.33 111 1.37  72 1.48
  70  0.672  0.191  0.032- 112 1.34 111 1.36  71 1.48
  71  0.741  0.228  0.986-  17 1.10  19 1.10  18 1.10  70 1.48
  72  0.575  0.055  0.161-  20 1.10  22 1.10  21 1.10  69 1.48
  73  0.492  0.384  0.483- 113 1.34 114 1.37  76 1.48
  74  0.342  0.308  0.480- 115 1.34 114 1.36  75 1.48
  75  0.258  0.271  0.512-  23 1.10  25 1.10  24 1.10  74 1.48
  76  0.607  0.443  0.518-  26 1.10  28 1.10  27 1.10  73 1.48
  77  0.985  0.992  0.101- 116 1.34 117 1.37  80 1.48
  78  0.982  0.140  0.175- 118 1.34 117 1.36  79 1.48
  79  0.014  0.255  0.243-  29 1.10  31 1.10  30 1.10  78 1.48
  80  0.020  0.912  0.077-  32 1.10  34 1.10  33 1.10  77 1.48
  81  0.608  0.508  0.990- 119 1.34 120 1.37  84 1.48
  82  0.534  0.360  0.840- 121 1.34 120 1.36  83 1.48
  83  0.486  0.244  0.757-  35 1.10  37 1.10  36 1.10  82 1.48
  84  0.663  0.586  0.104-  38 1.10  40 1.10  39 1.10  81 1.48
  85  0.401  0.886  0.894- 122 1.34 123 1.37  88 1.48
  86  0.326  0.808  0.966- 124 1.34 123 1.36  87 1.48
  87  0.256  0.771  0.012-  41 1.10  43 1.10  42 1.10  86 1.48
  88  0.425  0.945  0.838-  44 1.10  46 1.10  45 1.10  85 1.48
  89  0.507  0.613  0.515- 125 1.34 126 1.37  92 1.48
  90  0.656  0.685  0.513- 127 1.34 126 1.36  91 1.48
  91  0.737  0.719  0.478-  47 1.10  49 1.10  48 1.10  90 1.48
  92  0.393  0.556  0.482-  50 1.10  52 1.10  51 1.10  89 1.48
  93  0.018  0.013  0.907- 128 1.33 129 1.37  96 1.48
  94  0.020  0.864  0.829- 130 1.34 129 1.36  95 1.48
  95  0.988  0.750  0.758-  53 1.10  55 1.10  54 1.10  94 1.48
  96  0.984  0.093  0.933-  56 1.10  58 1.10  57 1.10  93 1.48
  97  0.394  0.491  0.007- 131 1.34 132 1.37 100 1.48
  98  0.466  0.638  0.158- 133 1.34 132 1.36  99 1.48
  99  0.513  0.753  0.241-  59 1.10  61 1.10  60 1.10  98 1.48
 100  0.339  0.413  0.892-  62 1.10  64 1.10  63 1.10  97 1.48
 101  0.022  0.027  0.670-  68 1.10  67 1.10  66 1.10  65 1.10
 102  0.589  0.418  0.244-   3 2.58  15 2.72   1 2.95  12 3.06
 103  0.328  0.079  0.169-   1 2.59  13 2.70   3 3.00  10 3.05
 104  0.668  0.840  0.088-   7 2.60   9 2.72   5 2.86  16 3.06
 105  0.752  0.668  0.822-   5 2.58  11 2.70   7 3.04
 106  0.413  0.580  0.752-  11 2.60   7 2.68   9 2.96   4 3.06
 107  0.672  0.921  0.834-   9 2.57   5 2.75  11 2.86   2 3.04
 108  0.330  0.157  0.911-  15 2.58   1 2.71  13 3.00   8 3.06
 109  0.255  0.345  0.176-  13 2.59   3 2.70  15 2.97   6 3.07
 110  0.552  0.167  0.085-  69 1.33 112 1.38   1 1.99
 111  0.673  0.126  0.072-  70 1.36  69 1.37   2 1.88
 112  0.600  0.217  0.040-  70 1.34 110 1.38   8 1.89
 113  0.419  0.331  0.384-  73 1.34 115 1.38   3 1.99
 114  0.447  0.373  0.546-  74 1.36  73 1.37   4 1.88
 115  0.323  0.281  0.382-  74 1.34 113 1.38   6 1.88
 116  0.885  0.966  0.056-  77 1.34 118 1.38   5 1.99
 117  0.048  0.101  0.175-  78 1.36  77 1.37   6 1.88
 118  0.883  0.060  0.104-  78 1.34 116 1.38   2 1.88
 119  0.591  0.534  0.917-  81 1.34 121 1.38   7 1.99
 120  0.572  0.399  0.945-  82 1.36  81 1.37   8 1.89
 121  0.545  0.440  0.821-  82 1.34 119 1.38   4 1.88
 122  0.447  0.831  0.913-  85 1.34 124 1.38   9 1.98
 123  0.326  0.874  0.927-  86 1.36  85 1.37  10 1.89
 124  0.398  0.781  0.958-  86 1.34 122 1.38  16 1.88
 125  0.582  0.667  0.613-  89 1.34 127 1.37  11 2.00
 126  0.551  0.621  0.449-  90 1.36  89 1.37  12 1.89
 127  0.676  0.713  0.612-  90 1.34 125 1.37  14 1.94
 128  0.117  0.037  0.952-  93 1.33 130 1.38  13 1.99
 129  0.955  0.905  0.831-  94 1.36  93 1.37  14 1.93
 130  0.118  0.943  0.902-  94 1.34 128 1.38  10 1.88
 131  0.412  0.464  0.080-  97 1.34 133 1.38  15 1.99
 132  0.427  0.600  0.053-  98 1.36  97 1.37  16 1.88
 133  0.457  0.557  0.175-  98 1.34 131 1.38  12 1.89
 134  0.811  0.934  0.701-  14 1.82
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    340
   number of dos      NEDOS =    301   number of ions     NIONS =    134
   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  52  33   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 =     542.0000    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 =  0.74E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.99       141.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.945601  1.786927 12.165803  0.894161
  Thomas-Fermi vector in A             =   2.073518
 
 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           69
 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) 
   0.43260542  0.18371611  0.09886921
   0.75933841  0.06492392  0.06888875
   0.41653936  0.31810709  0.24961798
   0.50414223  0.43299042  0.69186347
   0.74839621  0.83505619  0.94026975
   0.19489634  0.18996108  0.25823230
   0.59868502  0.66465165  0.91276754
   0.56642059  0.30849423  0.00183165
   0.56594396  0.81568882  0.90147824
   0.24208082  0.93758394  0.93331386
   0.58724436  0.69189772  0.75145053
   0.49194813  0.55821760  0.30246939
   0.25172853  0.16734202  0.07142344
   0.80774251  0.83123865  0.73488964
   0.39966431  0.33241505  0.08358194
   0.43070747  0.68995805  0.99651877
   0.73084820  0.28823452  0.96953385
   0.72224216  0.15890497  0.91255985
   0.82415002  0.26537576  0.03972576
   0.50203736  0.04366279  0.16590437
   0.63907647  0.10147619  0.24115570
   0.56753303  0.97486190  0.12116018
   0.18202151  0.21201818  0.44185283
   0.25502744  0.34072846  0.56258586
   0.27407411  0.23232658  0.55650935
   0.62277715  0.45293796  0.45594878
   0.64044716  0.39581838  0.53594423
   0.64691388  0.52291909  0.58957157
   0.94334863  0.26135596  0.23216987
   0.06391869  0.30873273  0.22303591
   0.05901504  0.28413294  0.32556137
   0.95832663  0.83489630  0.00546047
   0.03874452  0.89721639  0.14206233
   0.09210392  0.94419431  0.06858230
   0.46994744  0.23789053  0.68067056
   0.41280028  0.19182441  0.75402597
   0.53935701  0.21381180  0.77309804
   0.66757417  0.66383299  0.12009035
   0.74300279  0.60200011  0.13827284
   0.62176055  0.55327215  0.14324895
   0.26424833  0.70827376  0.02542445
   0.27698325  0.83945178  0.08620284
   0.17379584  0.73619690  0.95856353
   0.49862870  0.95622919  0.83449167
   0.36184995  0.89800102  0.75783976
   0.43218860  0.02446119  0.87784468
   0.81325173  0.78438093  0.54527413
   0.74291315  0.64905267  0.43144055
   0.71548376  0.74980013  0.42667998
   0.37874467  0.54705725  0.54493554
   0.35969750  0.60269912  0.46380600
   0.35204995  0.47503409  0.41062932
   0.05771958  0.74353659  0.76758035
   0.93704931  0.69428872  0.77612649
   0.94256238  0.72317221  0.67600169
   0.04779214  0.17091185  0.00288816
   0.96068212  0.10508514  0.86630692
   0.91407108  0.06289137  0.94481870
   0.52914491  0.75822981  0.31734990
   0.58660791  0.80653827  0.24544993
   0.45940716  0.78270502  0.22552984
   0.33323312  0.33505255  0.87651934
   0.25858443  0.39770237  0.85855708
   0.37977187  0.44559099  0.85338269
   0.94961300  0.99388931  0.67738347
   0.00137248  0.01454503  0.59086321
   0.06379699  0.98458684  0.68202647
   0.07338325  0.11409591  0.72845339
   0.59781040  0.11361650  0.10520671
   0.67224519  0.19104310  0.03192341
   0.74117273  0.22811446  0.98590115
   0.57474550  0.05459253  0.16098861
   0.49243773  0.38446338  0.48269309
   0.34177976  0.30760094  0.48008630
   0.25846624  0.27096479  0.51186314
   0.60711418  0.44283563  0.51797021
   0.98470164  0.99183318  0.10055587
   0.98200470  0.13998111  0.17460021
   0.01365936  0.25495538  0.24263152
   0.02038907  0.91249644  0.07727109
   0.60799377  0.50774599  0.98978704
   0.53420567  0.35973266  0.83984398
   0.48646659  0.24441086  0.75713202
   0.66265257  0.58621806  0.10424504
   0.40140477  0.88560187  0.89374251
   0.32573097  0.80774858  0.96605395
   0.25630283  0.77060701  0.01157538
   0.42545599  0.94494586  0.83842224
   0.50728912  0.61264446  0.51482106
   0.65617284  0.68506969  0.51272763
   0.73702907  0.71893981  0.47751556
   0.39302913  0.55568874  0.48181998
   0.01814719  0.01293837  0.90717775
   0.01958692  0.86431709  0.82929455
   0.98751042  0.74993533  0.75822694
   0.98370321  0.09308458  0.93264218
   0.39353367  0.49110604  0.00698332
   0.46626493  0.63798391  0.15773600
   0.51286258  0.75266735  0.24130148
   0.33872058  0.41290966  0.89243441
   0.02198751  0.02666377  0.66967203
   0.58915343  0.41794475  0.24406581
   0.32758081  0.07903639  0.16938584
   0.66806496  0.83959550  0.08846869
   0.75203411  0.66797374  0.82150944
   0.41342440  0.57983939  0.75191374
   0.67248361  0.92069611  0.83378629
   0.33001722  0.15658087  0.91076738
   0.25489329  0.34498358  0.17596160
   0.55150584  0.16698244  0.08522862
   0.67308291  0.12558151  0.07167738
   0.59977321  0.21720447  0.03957527
   0.41928858  0.33121707  0.38356132
   0.44685439  0.37285790  0.54590819
   0.32348290  0.28129635  0.38187623
   0.88514397  0.96595738  0.05583677
   0.04812024  0.10067088  0.17452653
   0.88340799  0.06010847  0.10381632
   0.59075100  0.53445707  0.91653117
   0.57239855  0.39859953  0.94464627
   0.54468671  0.44017412  0.82113951
   0.44665128  0.83116266  0.91313356
   0.32610401  0.87412420  0.92719660
   0.39761526  0.78069054  0.95815441
   0.58221024  0.66737954  0.61346455
   0.55068621  0.62055885  0.44919197
   0.67649835  0.71317214  0.61170187
   0.11689575  0.03700549  0.95242511
   0.95472732  0.90492543  0.83084405
   0.11795852  0.94269362  0.90201590
   0.41223276  0.46395877  0.07962159
   0.42748352  0.59993391  0.05297368
   0.45748080  0.55731619  0.17544275
   0.81142771  0.93395495  0.70132504
 
 position of ions in cartesian coordinates  (Angst):
   5.22293000  1.86799000  1.26147000
  11.04429000  0.39811000  0.87895000
   3.61088000  2.62916000  3.18487000
   2.53602000  0.86114000  8.82747000
   3.02495000  4.70206000 11.99688000
   0.88974000  0.72744000  3.29478000
   1.79488000  2.47389000 11.64598000
   6.96583000  4.40394000  0.02337000
   0.48174000  4.72409000 11.50194000
  -5.32044000  6.22409000 11.90813000
   2.11150000  4.10916000  9.58774000
   3.20129000  5.65997000  3.85920000
   2.64154000  1.84532000  0.91129000
   4.78355000  6.23254000  9.37644000
   3.93597000  4.11556000  1.06642000
  -1.26964000  2.18991000 12.71456000
   5.73101000 -3.35507000 12.37026000
   6.55865000 -4.76752000 11.64333000
  11.02481000  3.49395000  0.50686000
   6.81515000 -0.65516000  2.11677000
   8.29566000 -0.40799000  3.07690000
   2.73466000 13.02628000  1.54588000
  -0.16950000 -0.37388000  5.63759000
  -0.25805000  0.53760000  7.17802000
   0.67274000 -0.96797000  7.10049000
   5.19519000  2.96764000  5.81744000
   5.46954000  1.53219000  6.83810000
   4.63500000  2.93855000  7.52233000
  12.11060000  1.95107000  2.96225000
  -1.65707000  2.70007000  2.84571000
  -2.00449000  1.55646000  4.15383000
  10.00555000 11.91476000  0.06967000
  -5.04906000 11.75296000  1.81257000
  -4.19887000 12.99288000  0.87504000
   3.15830000 -1.84658000  8.68466000
   2.24515000 -3.07248000  9.62060000
   3.99226000 -2.90479000  9.86394000
   6.03836000  8.58016000  1.53223000
   7.47626000  7.55429000  1.76422000
   5.86580000  6.81803000  1.82771000
  -0.04149000  9.94726000  0.32439000
  -0.83129000 11.35682000  1.09986000
  -5.33344000  3.14506000 12.23029000
  -1.08085000  7.25384000 10.64726000
  -2.54939000  7.01154000  9.66926000
   2.99390000 -6.42501000 11.20040000
   5.89376000  7.02495000  6.95714000
   6.03314000  5.96544000  5.50474000
   5.06008000  7.44503000  5.44400000
   0.54974000  3.62875000  6.95282000
   0.26710000  5.05179000  5.91769000
   1.08485000  3.63387000  5.23921000
  -6.39581000  4.72421000  9.79354000
   7.38326000  3.95295000  9.90258000
   7.70620000  5.13938000  8.62509000
  -0.24285000  2.42541000  0.03685000
  10.71868000 -5.18131000 11.05319000
   9.92512000 -6.39155000 12.05492000
   2.58264000  8.40958000  4.04906000
   3.48213000  9.65636000  3.13169000
   1.73895000  9.46878000  2.87753000
  -0.28101000 -1.96667000 11.18349000
  -1.71241000 -0.93080000 10.95431000
  -0.09725000 -0.20503000 10.88829000
   6.27767000  9.00577000  8.64272000
  -2.43042000 -4.35206000  7.53881000
  -7.32289000  8.83671000  8.70196000
  -2.43692000 -3.98829000  9.29432000
   8.13694000  0.81515000  1.34233000
   9.13848000  2.48962000  0.40731000
   6.16441000 -4.34240000 12.57909000
   7.89216000 -0.46069000  2.05405000
   3.46913000  1.78057000  6.15867000
   1.59547000  0.69991000  6.12541000
   0.39294000 -0.07003000  6.53085000
   4.76256000  2.34427000  6.60877000
   9.14237000 13.42836000  1.28299000
  13.62309000  0.65714000  2.22772000
  -2.20501000  1.77866000  3.09573000
  -5.15823000 12.47186000  0.98590000
   2.51698000 -0.36767000 12.62867000
   2.81982000 -1.33015000 10.71555000
   3.06908000 -2.34334000  9.66023000
   6.46523000  7.59090000  1.33006000
  -2.41536000  5.78505000 11.40324000
  -3.42966000  4.11197000 12.32586000
  -0.46089000 10.94685000  0.14769000
  -2.15906000  7.06191000 10.69741000
   2.27802000  4.80048000  6.56859000
   4.16832000  5.85387000  6.54188000
   5.36245000  6.61071000  6.09261000
   0.97386000  4.23950000  6.14753000
  -3.43150000 -6.81643000 11.57466000
  -7.91350000  5.97764000 10.58095000
   7.91693000  4.88804000  9.67420000
  10.87492000 -5.86516000 11.89956000
   3.25100000  6.97944000  0.08910000
   2.93507000  7.91941000  2.01255000
   2.66843000  8.91687000  3.07876000
  -0.70082000 -0.97448000 11.38655000
  -2.49768000 -4.78676000  8.54433000
   5.72523000  4.10183000  3.11403000
   3.91582000 -0.17543000  2.16119000
   5.17838000 11.34139000  1.12877000
   4.50238000  3.22581000 10.48162000
   0.06813000  2.50075000  9.59365000
   1.79899000  6.75040000 10.63826000
   0.54182000 -4.78697000 11.62046000
   1.26611000  3.58256000  2.24509000
   7.20242000  1.73362000  1.08743000
   9.36230000  1.24529000  0.91453000
   7.84430000  2.80523000  0.50494000
   3.04194000  1.78312000  4.89385000
   2.57968000  1.12646000  6.96523000
   1.85646000  1.08119000  4.87235000
   7.93567000 13.40293000  0.71242000
  -0.52867000  0.09473000  2.22678000
  12.84117000  0.05957000  1.32459000
   2.39421000  0.58027000 11.69400000
   2.76757000 -1.58240000 12.05272000
   2.60107000 -0.03375000 10.47690000
  -1.48870000  4.85574000 11.65065000
  -3.64361000  5.36247000 11.83008000
  -2.13846000  3.78543000 12.22507000
   2.72602000  4.82302000  7.82718000
   3.16438000  5.42036000  5.73123000
   3.92532000  5.49244000  7.80469000
  -2.22914000 -6.82098000 12.15197000
   6.24433000  6.54725000 10.60072000
  -7.13435000  6.53883000 11.50880000
   3.40113000  6.03002000  1.01589000
   2.97348000  8.18305000  0.67589000
   3.18522000  6.62747000  2.23847000
   4.39377000  7.96264000  8.94819000
 


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


 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   110500. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4722. kBytes
   fftplans  :      11326. kBytes
   grid      :      38265. kBytes
   one-center:         93. kBytes
   wavefun   :      26094. kBytes
 
     INWAV:  cpu time    1.7096: real time    1.7213
 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         1141 (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    0.0067: real time    0.0068


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


    POTLOK:  cpu time    0.6544: real time    0.6557
    SETDIJ:  cpu time    0.0517: real time    0.0694
    TRIAL :  cpu time    3.8411: real time    3.8860
    CORREC:  cpu time    1.6185: real time    1.6209
    CHARGE:  cpu time    0.3296: real time    0.3295
    --------------------------------------------
      LOOP:  cpu time    6.5079: real time    6.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7688856E+03  (-0.2268199E-08)
 number of electron     541.9999980 magnetization       2.0000000
 augmentation part      110.0841867 magnetization       0.7905940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       493.44506284
  Ewald energy   TEWEN  =     22513.43505824
  -Hartree energ DENC   =    -57187.94969409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1730.43385680
  PAW double counting   =     51738.41641707   -53313.26408122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3812.43031603
  atomic energy  EATOM  =     37069.02809027
  ---------------------------------------------------
  free energy    TOTEN  =      -768.88560613 eV

  energy without entropy =     -768.88560613  energy(sigma->0) =     -768.88560613


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




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


    POTLOK:  cpu time    0.6549: real time    0.6576
    SETDIJ:  cpu time    0.0413: real time    0.0413
    TRIAL :  cpu time    3.7784: real time    3.7794
    CORREC:  cpu time    1.5886: real time    1.5889
    CHARGE:  cpu time    0.3300: real time    0.3299
    --------------------------------------------
      LOOP:  cpu time    6.3939: real time    6.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5384209E-09  (-0.1887839E-08)
 number of electron     541.9999980 magnetization       2.0000000
 augmentation part      110.0841836 magnetization       0.7905938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       493.44506284
  Ewald energy   TEWEN  =     22513.43505824
  -Hartree energ DENC   =    -57187.95008356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1730.43386732
  PAW double counting   =     51738.42048123   -53313.26826085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3812.42982161
  atomic energy  EATOM  =     37069.02809027
  ---------------------------------------------------
  free energy    TOTEN  =      -768.88560613 eV

  energy without entropy =     -768.88560613  energy(sigma->0) =     -768.88560613


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


  average scaling for gradient   1.0160


 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 -70.9065       2 -70.7536       3 -70.9213       4 -70.7338       5 -70.9327
       6 -70.6888       7 -70.9256       8 -70.6750       9 -70.9643      10 -70.6954
      11 -70.9438      12 -70.6434      13 -70.9344      14 -72.2974      15 -70.9057
      16 -70.7069      17 -38.7827      18 -38.7165      19 -38.8128      20 -38.4659
      21 -38.5743      22 -38.4501      23 -38.8042      24 -38.7595      25 -38.8345
      26 -38.4776      27 -38.5889      28 -38.4610      29 -38.8166      30 -38.7583
      31 -38.8438      32 -38.4798      33 -38.5895      34 -38.4556      35 -38.8094
      36 -38.7512      37 -38.8296      38 -38.4706      39 -38.5846      40 -38.4501
      41 -38.8094      42 -38.7579      43 -38.8406      44 -38.4501      45 -38.5684
      46 -38.4325      47 -38.5047      48 -38.5848      49 -38.6158      50 -38.4676
      51 -38.5745      52 -38.4477      53 -38.8388      54 -38.7957      55 -38.8784
      56 -38.3027      57 -38.2055      58 -38.2797      59 -38.7432      60 -38.7184
      61 -38.8006      62 -38.4612      63 -38.5647      64 -38.4539      65 -37.4913
      66 -37.7768      67 -37.7640      68 -37.7451      69 -56.9028      70 -56.9810
      71 -55.4468      72 -55.1316      73 -56.9190      74 -56.9992      75 -55.4754
      76 -55.1444      77 -56.9169      78 -56.9992      79 -55.4794      80 -55.1445
      81 -56.9317      82 -57.0095      83 -55.4729      84 -55.1385      85 -56.9123
      86 -56.9951      87 -55.4752      88 -55.1171      89 -56.9021      90 -56.9525
      91 -55.2409      92 -55.1272      93 -56.9027      94 -57.0431      95 -55.5057
      96 -54.9022      97 -56.8976      98 -56.9664      99 -55.4309     100 -55.1335
     101 -54.0952     102 -96.6180     103 -96.6247     104 -96.6784     105 -96.6714
     106 -96.6434     107 -96.6424     108 -96.6108     109 -96.6521     110 -70.8568
     111 -70.6293     112 -71.0616     113 -70.8742     114 -70.6479     115 -71.0796
     116 -70.8761     117 -70.6367     118 -71.0910     119 -70.9042     120 -70.6461
     121 -71.1120     122 -70.8839     123 -70.6306     124 -71.0906     125 -70.8905
     126 -70.5905     127 -71.0562     128 -70.8685     129 -70.6656     130 -71.0867
     131 -70.8527     132 -70.6208     133 -71.0439     134 -75.6110
 
 
 
 E-fermi :  -0.8715     XC(G=0):  -5.4422     alpha+bet : -4.3647


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.2723      1.00000
      2     -23.2642      1.00000
      3     -23.2552      1.00000
      4     -23.2514      1.00000
      5     -23.2471      1.00000
      6     -23.2386      1.00000
      7     -23.2227      1.00000
      8     -23.2148      1.00000
      9     -18.8873      1.00000
     10     -18.8715      1.00000
     11     -18.8484      1.00000
     12     -18.8427      1.00000
     13     -18.8354      1.00000
     14     -18.8263      1.00000
     15     -18.8090      1.00000
     16     -18.7951      1.00000
     17     -18.3985      1.00000
     18     -17.4841      1.00000
     19     -17.4756      1.00000
     20     -17.4719      1.00000
     21     -17.4663      1.00000
     22     -17.4482      1.00000
     23     -17.4315      1.00000
     24     -17.4243      1.00000
     25     -17.3979      1.00000
     26     -14.9343      1.00000
     27     -14.9257      1.00000
     28     -14.9232      1.00000
     29     -14.9170      1.00000
     30     -14.8990      1.00000
     31     -14.8901      1.00000
     32     -14.8895      1.00000
     33     -14.8152      1.00000
     34     -14.1765      1.00000
     35     -14.1682      1.00000
     36     -14.1657      1.00000
     37     -14.1620      1.00000
     38     -14.1378      1.00000
     39     -14.1282      1.00000
     40     -14.1017      1.00000
     41     -14.0828      1.00000
     42     -13.5757      1.00000
     43     -13.5320      1.00000
     44     -13.3650      1.00000
     45     -13.3313      1.00000
     46     -13.3250      1.00000
     47     -13.3108      1.00000
     48     -13.3042      1.00000
     49     -13.2687      1.00000
     50     -13.0719      1.00000
     51     -11.5140      1.00000
     52     -11.4825      1.00000
     53     -11.4619      1.00000
     54     -11.4537      1.00000
     55     -11.4332      1.00000
     56     -11.4282      1.00000
     57     -11.4019      1.00000
     58     -11.3744      1.00000
     59     -11.1161      1.00000
     60     -11.1140      1.00000
     61     -11.1097      1.00000
     62     -11.1050      1.00000
     63     -11.1007      1.00000
     64     -11.0919      1.00000
     65     -11.0782      1.00000
     66     -11.0398      1.00000
     67      -9.0870      1.00000
     68      -9.0736      1.00000
     69      -8.9397      1.00000
     70      -8.9314      1.00000
     71      -8.9226      1.00000
     72      -8.9070      1.00000
     73      -8.7482      1.00000
     74      -8.7222      1.00000
     75      -8.6094      1.00000
     76      -8.5934      1.00000
     77      -8.5801      1.00000
     78      -8.5738      1.00000
     79      -8.1539      1.00000
     80      -8.1389      1.00000
     81      -8.1342      1.00000
     82      -8.1061      1.00000
     83      -7.1195      1.00000
     84      -7.1023      1.00000
     85      -7.0959      1.00000
     86      -7.0934      1.00000
     87      -7.0825      1.00000
     88      -7.0805      1.00000
     89      -7.0648      1.00000
     90      -7.0453      1.00000
     91      -7.0285      1.00000
     92      -7.0220      1.00000
     93      -7.0188      1.00000
     94      -7.0053      1.00000
     95      -6.9991      1.00000
     96      -6.9900      1.00000
     97      -6.9787      1.00000
     98      -6.9621      1.00000
     99      -6.9483      1.00000
    100      -6.9206      1.00000
    101      -6.9103      1.00000
    102      -6.8883      1.00000
    103      -6.8699      1.00000
    104      -6.8501      1.00000
    105      -6.8344      1.00000
    106      -6.8045      1.00000
    107      -6.5684      1.00000
    108      -6.5180      1.00000
    109      -6.4795      1.00000
    110      -6.4510      1.00000
    111      -6.4347      1.00000
    112      -6.4217      1.00000
    113      -6.4040      1.00000
    114      -6.3389      1.00000
    115      -6.2951      1.00000
    116      -6.2911      1.00000
    117      -6.2615      1.00000
    118      -6.2351      1.00000
    119      -6.2069      1.00000
    120      -6.1654      1.00000
    121      -6.0881      1.00000
    122      -6.0786      1.00000
    123      -6.0729      1.00000
    124      -6.0529      1.00000
    125      -6.0455      1.00000
    126      -6.0348      1.00000
    127      -6.0212      1.00000
    128      -5.9987      1.00000
    129      -5.9865      1.00000
    130      -5.9363      1.00000
    131      -5.9245      1.00000
    132      -5.9039      1.00000
    133      -5.8676      1.00000
    134      -5.8222      1.00000
    135      -5.8119      1.00000
    136      -5.7914      1.00000
    137      -5.7779      1.00000
    138      -5.7032      1.00000
    139      -5.6625      1.00000
    140      -5.6224      1.00000
    141      -5.5398      1.00000
    142      -5.4882      1.00000
    143      -5.3526      1.00000
    144      -5.3418      1.00000
    145      -5.2695      1.00000
    146      -5.2353      1.00000
    147      -5.1981      1.00000
    148      -5.1917      1.00000
    149      -5.0388      1.00000
    150      -4.9722      1.00000
    151      -4.9378      1.00000
    152      -4.9025      1.00000
    153      -4.8217      1.00000
    154      -4.6388      1.00000
    155      -4.6166      1.00000
    156      -4.5882      1.00000
    157      -4.5777      1.00000
    158      -4.5226      1.00000
    159      -4.4970      1.00000
    160      -4.4483      1.00000
    161      -4.4331      1.00000
    162      -4.4260      1.00000
    163      -4.4150      1.00000
    164      -4.3914      1.00000
    165      -4.3829      1.00000
    166      -4.2935      1.00000
    167      -4.2281      1.00000
    168      -4.1771      1.00000
    169      -4.0906      1.00000
    170      -4.0779      1.00000
    171      -4.0550      1.00000
    172      -4.0439      1.00000
    173      -4.0253      1.00000
    174      -3.9884      1.00000
    175      -3.9512      1.00000
    176      -3.8236      1.00000
    177      -3.6525      1.00000
    178      -3.5804      1.00000
    179      -3.5274      1.00000
    180      -3.4789      1.00000
    181      -3.4443      1.00000
    182      -3.4212      1.00000
    183      -3.4139      1.00000
    184      -3.4016      1.00000
    185      -3.3927      1.00000
    186      -3.3304      1.00000
    187      -3.2825      1.00000
    188      -3.2317      1.00000
    189      -3.2165      1.00000
    190      -3.1462      1.00000
    191      -3.1179      1.00000
    192      -3.0887      1.00000
    193      -3.0209      1.00000
    194      -2.9729      1.00000
    195      -2.9449      1.00000
    196      -2.8712      1.00000
    197      -2.7605      1.00000
    198      -2.7462      1.00000
    199      -2.7228      1.00000
    200      -2.6574      1.00000
    201      -2.5733      1.00000
    202      -2.4833      1.00000
    203      -2.4500      1.00000
    204      -2.4352      1.00000
    205      -2.4229      1.00000
    206      -2.3968      1.00000
    207      -2.3635      1.00000
    208      -2.2912      1.00000
    209      -2.2663      1.00000
    210      -2.2371      1.00000
    211      -2.2313      1.00000
    212      -2.1967      1.00000
    213      -2.1888      1.00000
    214      -2.1838      1.00000
    215      -2.1362      1.00000
    216      -2.1207      1.00000
    217      -2.1122      1.00000
    218      -2.1089      1.00000
    219      -2.0881      1.00000
    220      -2.0804      1.00000
    221      -2.0656      1.00000
    222      -2.0510      1.00000
    223      -2.0281      1.00000
    224      -2.0110      1.00000
    225      -1.9994      1.00000
    226      -1.9885      1.00000
    227      -1.9779      1.00000
    228      -1.9641      1.00000
    229      -1.9546      1.00000
    230      -1.9352      1.00000
    231      -1.9274      1.00000
    232      -1.9158      1.00000
    233      -1.9132      1.00000
    234      -1.8951      1.00000
    235      -1.8875      1.00000
    236      -1.8803      1.00000
    237      -1.8626      1.00000
    238      -1.8383      1.00000
    239      -1.8250      1.00000
    240      -1.7948      1.00000
    241      -1.7807      1.00000
    242      -1.7642      1.00000
    243      -1.7400      1.00000
    244      -1.7292      1.00000
    245      -1.7233      1.00000
    246      -1.7100      1.00000
    247      -1.6731      1.00000
    248      -1.6381      1.00000
    249      -1.6209      1.00000
    250      -1.6066      1.00000
    251      -1.5340      1.00000
    252      -1.5037      1.00000
    253      -1.4912      1.00000
    254      -1.4553      1.00000
    255      -1.4502      1.00000
    256      -1.4370      1.00000
    257      -1.4032      1.00000
    258      -1.3840      1.00000
    259      -1.3487      1.00000
    260      -1.3350      1.00000
    261      -1.3186      1.00000
    262      -1.2972      1.00000
    263      -1.2853      1.00000
    264      -1.2608      1.00000
    265      -1.2157      1.00000
    266      -1.1828      1.00000
    267      -1.1644      1.00000
    268      -1.0734      1.00000
    269      -1.0186      1.00000
    270      -0.9984      1.00000
    271      -0.9812      1.00000
    272      -0.9540      1.00000
    273       1.3031      0.00000
    274       1.4178      0.00000
    275       2.2883      0.00000
    276       2.3001      0.00000
    277       2.3889      0.00000
    278       2.3914      0.00000
    279       2.4503      0.00000
    280       2.4830      0.00000
    281       2.4941      0.00000
    282       2.5108      0.00000
    283       2.5476      0.00000
    284       2.6286      0.00000
    285       2.6494      0.00000
    286       2.7415      0.00000
    287       2.7741      0.00000
    288       2.8099      0.00000
    289       2.8213      0.00000
    290       2.8359      0.00000
    291       2.8722      0.00000
    292       2.9544      0.00000
    293       3.0810      0.00000
    294       3.1068      0.00000
    295       3.1161      0.00000
    296       3.1362      0.00000
    297       3.1806      0.00000
    298       3.3120      0.00000
    299       3.3678      0.00000
    300       3.4049      0.00000
    301       3.4065      0.00000
    302       3.4347      0.00000
    303       3.4857      0.00000
    304       3.5209      0.00000
    305       3.6128      0.00000
    306       3.6452      0.00000
    307       3.6910      0.00000
    308       3.7184      0.00000
    309       3.7416      0.00000
    310       3.8022      0.00000
    311       3.8414      0.00000
    312       3.8721      0.00000
    313       3.9159      0.00000
    314       3.9317      0.00000
    315       4.0134      0.00000
    316       4.0954      0.00000
    317       4.1732      0.00000
    318       4.2005      0.00000
    319       4.2141      0.00000
    320       4.2486      0.00000
    321       4.2813      0.00000
    322       4.3206      0.00000
    323       4.3462      0.00000
    324       4.3780      0.00000
    325       4.4175      0.00000
    326       4.4333      0.00000
    327       4.4814      0.00000
    328       4.5007      0.00000
    329       4.5965      0.00000
    330       4.6030      0.00000
    331       4.6222      0.00000
    332       4.7377      0.00000
    333       4.7565      0.00000
    334       4.7757      0.00000
    335       4.8061      0.00000
    336       4.8656      0.00000
    337       4.9676      0.00000
    338       5.0489      0.00000
    339       5.1016      0.00000
    340       5.1123      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.2633      1.00000
      2     -23.2555      1.00000
      3     -23.2530      1.00000
      4     -23.2484      1.00000
      5     -23.2382      1.00000
      6     -23.2277      1.00000
      7     -23.2219      1.00000
      8     -23.2141      1.00000
      9     -18.8748      1.00000
     10     -18.8536      1.00000
     11     -18.8477      1.00000
     12     -18.8358      1.00000
     13     -18.8202      1.00000
     14     -18.8131      1.00000
     15     -18.8074      1.00000
     16     -18.7854      1.00000
     17     -17.4831      1.00000
     18     -17.4752      1.00000
     19     -17.4714      1.00000
     20     -17.4667      1.00000
     21     -17.4474      1.00000
     22     -17.4312      1.00000
     23     -17.4242      1.00000
     24     -17.4013      1.00000
     25     -16.5722      1.00000
     26     -14.9340      1.00000
     27     -14.9255      1.00000
     28     -14.9231      1.00000
     29     -14.9169      1.00000
     30     -14.8988      1.00000
     31     -14.8899      1.00000
     32     -14.8843      1.00000
     33     -14.8110      1.00000
     34     -14.1761      1.00000
     35     -14.1678      1.00000
     36     -14.1650      1.00000
     37     -14.1616      1.00000
     38     -14.1375      1.00000
     39     -14.1280      1.00000
     40     -14.0891      1.00000
     41     -14.0761      1.00000
     42     -13.5619      1.00000
     43     -13.5298      1.00000
     44     -13.3491      1.00000
     45     -13.3236      1.00000
     46     -13.3214      1.00000
     47     -13.3099      1.00000
     48     -13.2801      1.00000
     49     -13.2663      1.00000
     50     -13.0544      1.00000
     51     -11.5105      1.00000
     52     -11.4762      1.00000
     53     -11.4603      1.00000
     54     -11.4455      1.00000
     55     -11.4268      1.00000
     56     -11.4139      1.00000
     57     -11.3971      1.00000
     58     -11.3666      1.00000
     59     -11.1143      1.00000
     60     -11.1094      1.00000
     61     -11.1049      1.00000
     62     -11.1011      1.00000
     63     -11.0951      1.00000
     64     -11.0911      1.00000
     65     -11.0779      1.00000
     66     -11.0272      1.00000
     67      -9.0857      1.00000
     68      -9.0530      1.00000
     69      -8.9387      1.00000
     70      -8.9231      1.00000
     71      -8.9010      1.00000
     72      -8.8931      1.00000
     73      -8.7453      1.00000
     74      -8.7084      1.00000
     75      -8.6032      1.00000
     76      -8.5902      1.00000
     77      -8.5743      1.00000
     78      -8.5724      1.00000
     79      -8.1475      1.00000
     80      -8.1381      1.00000
     81      -8.1271      1.00000
     82      -8.0963      1.00000
     83      -7.1190      1.00000
     84      -7.0960      1.00000
     85      -7.0939      1.00000
     86      -7.0922      1.00000
     87      -7.0820      1.00000
     88      -7.0636      1.00000
     89      -7.0494      1.00000
     90      -7.0433      1.00000
     91      -7.0250      1.00000
     92      -7.0215      1.00000
     93      -7.0183      1.00000
     94      -7.0039      1.00000
     95      -6.9959      1.00000
     96      -6.9887      1.00000
     97      -6.9728      1.00000
     98      -6.9598      1.00000
     99      -6.9448      1.00000
    100      -6.9177      1.00000
    101      -6.9075      1.00000
    102      -6.8862      1.00000
    103      -6.8616      1.00000
    104      -6.8478      1.00000
    105      -6.8296      1.00000
    106      -6.7955      1.00000
    107      -6.5245      1.00000
    108      -6.4930      1.00000
    109      -6.4672      1.00000
    110      -6.4476      1.00000
    111      -6.4316      1.00000
    112      -6.4117      1.00000
    113      -6.3970      1.00000
    114      -6.3329      1.00000
    115      -6.2903      1.00000
    116      -6.2795      1.00000
    117      -6.2526      1.00000
    118      -6.2258      1.00000
    119      -6.2019      1.00000
    120      -6.1496      1.00000
    121      -6.0870      1.00000
    122      -6.0718      1.00000
    123      -6.0710      1.00000
    124      -6.0443      1.00000
    125      -6.0427      1.00000
    126      -6.0220      1.00000
    127      -6.0181      1.00000
    128      -5.9953      1.00000
    129      -5.9688      1.00000
    130      -5.9273      1.00000
    131      -5.9222      1.00000
    132      -5.8930      1.00000
    133      -5.8536      1.00000
    134      -5.8098      1.00000
    135      -5.8047      1.00000
    136      -5.7807      1.00000
    137      -5.7607      1.00000
    138      -5.6921      1.00000
    139      -5.6496      1.00000
    140      -5.5448      1.00000
    141      -5.4824      1.00000
    142      -5.4297      1.00000
    143      -5.2953      1.00000
    144      -5.2474      1.00000
    145      -5.2323      1.00000
    146      -5.1918      1.00000
    147      -5.1859      1.00000
    148      -5.0302      1.00000
    149      -4.9406      1.00000
    150      -4.9306      1.00000
    151      -4.8485      1.00000
    152      -4.6308      1.00000
    153      -4.6138      1.00000
    154      -4.5958      1.00000
    155      -4.5859      1.00000
    156      -4.5317      1.00000
    157      -4.4963      1.00000
    158      -4.4831      1.00000
    159      -4.4431      1.00000
    160      -4.4361      1.00000
    161      -4.4153      1.00000
    162      -4.4087      1.00000
    163      -4.3887      1.00000
    164      -4.3769      1.00000
    165      -4.2914      1.00000
    166      -4.2672      1.00000
    167      -4.1221      1.00000
    168      -4.0802      1.00000
    169      -4.0695      1.00000
    170      -4.0572      1.00000
    171      -4.0280      1.00000
    172      -3.9894      1.00000
    173      -3.9542      1.00000
    174      -3.8278      1.00000
    175      -3.7183      1.00000
    176      -3.6413      1.00000
    177      -3.6169      1.00000
    178      -3.5516      1.00000
    179      -3.5115      1.00000
    180      -3.4691      1.00000
    181      -3.4243      1.00000
    182      -3.4123      1.00000
    183      -3.3912      1.00000
    184      -3.3783      1.00000
    185      -3.3188      1.00000
    186      -3.2777      1.00000
    187      -3.2248      1.00000
    188      -3.2181      1.00000
    189      -3.1356      1.00000
    190      -3.1249      1.00000
    191      -3.0757      1.00000
    192      -3.0081      1.00000
    193      -2.9961      1.00000
    194      -2.9446      1.00000
    195      -2.7826      1.00000
    196      -2.7481      1.00000
    197      -2.7378      1.00000
    198      -2.6351      1.00000
    199      -2.6024      1.00000
    200      -2.5600      1.00000
    201      -2.4751      1.00000
    202      -2.4409      1.00000
    203      -2.4289      1.00000
    204      -2.4041      1.00000
    205      -2.3868      1.00000
    206      -2.3517      1.00000
    207      -2.2819      1.00000
    208      -2.2565      1.00000
    209      -2.2293      1.00000
    210      -2.2258      1.00000
    211      -2.1896      1.00000
    212      -2.1841      1.00000
    213      -2.1800      1.00000
    214      -2.1269      1.00000
    215      -2.1125      1.00000
    216      -2.1040      1.00000
    217      -2.0997      1.00000
    218      -2.0853      1.00000
    219      -2.0764      1.00000
    220      -2.0540      1.00000
    221      -2.0342      1.00000
    222      -2.0240      1.00000
    223      -1.9974      1.00000
    224      -1.9900      1.00000
    225      -1.9833      1.00000
    226      -1.9619      1.00000
    227      -1.9473      1.00000
    228      -1.9372      1.00000
    229      -1.9256      1.00000
    230      -1.9195      1.00000
    231      -1.9093      1.00000
    232      -1.8895      1.00000
    233      -1.8861      1.00000
    234      -1.8784      1.00000
    235      -1.8709      1.00000
    236      -1.8332      1.00000
    237      -1.8214      1.00000
    238      -1.7800      1.00000
    239      -1.7673      1.00000
    240      -1.7469      1.00000
    241      -1.7347      1.00000
    242      -1.7259      1.00000
    243      -1.7080      1.00000
    244      -1.6814      1.00000
    245      -1.6624      1.00000
    246      -1.6354      1.00000
    247      -1.6154      1.00000
    248      -1.6030      1.00000
    249      -1.5204      1.00000
    250      -1.4898      1.00000
    251      -1.4782      1.00000
    252      -1.4609      1.00000
    253      -1.4509      1.00000
    254      -1.4303      1.00000
    255      -1.4279      1.00000
    256      -1.3568      1.00000
    257      -1.3388      1.00000
    258      -1.3337      1.00000
    259      -1.3130      1.00000
    260      -1.2902      1.00000
    261      -1.2848      1.00000
    262      -1.2211      1.00000
    263      -1.1808      1.00000
    264      -1.1706      1.00000
    265      -1.1401      1.00000
    266      -1.0647      1.00000
    267      -1.0243      1.00000
    268      -1.0026      1.00000
    269      -0.9671      1.00000
    270      -0.9332      1.00000
    271      -0.5760      0.00000
    272      -0.3990      0.00000
    273       1.3061      0.00000
    274       1.4263      0.00000
    275       2.2902      0.00000
    276       2.3059      0.00000
    277       2.3925      0.00000
    278       2.3975      0.00000
    279       2.4520      0.00000
    280       2.4860      0.00000
    281       2.4966      0.00000
    282       2.5164      0.00000
    283       2.5617      0.00000
    284       2.6298      0.00000
    285       2.6671      0.00000
    286       2.7457      0.00000
    287       2.7818      0.00000
    288       2.8168      0.00000
    289       2.8272      0.00000
    290       2.8459      0.00000
    291       2.8804      0.00000
    292       2.9696      0.00000
    293       3.0860      0.00000
    294       3.1138      0.00000
    295       3.1205      0.00000
    296       3.1435      0.00000
    297       3.1837      0.00000
    298       3.3165      0.00000
    299       3.3713      0.00000
    300       3.4103      0.00000
    301       3.4174      0.00000
    302       3.4396      0.00000
    303       3.4901      0.00000
    304       3.5401      0.00000
    305       3.6171      0.00000
    306       3.6492      0.00000
    307       3.7002      0.00000
    308       3.7342      0.00000
    309       3.7453      0.00000
    310       3.8083      0.00000
    311       3.8463      0.00000
    312       3.8854      0.00000
    313       3.9205      0.00000
    314       3.9476      0.00000
    315       4.0165      0.00000
    316       4.1163      0.00000
    317       4.1900      0.00000
    318       4.2052      0.00000
    319       4.2271      0.00000
    320       4.2517      0.00000
    321       4.2856      0.00000
    322       4.3249      0.00000
    323       4.3517      0.00000
    324       4.3818      0.00000
    325       4.4231      0.00000
    326       4.4445      0.00000
    327       4.4852      0.00000
    328       4.5042      0.00000
    329       4.5991      0.00000
    330       4.6042      0.00000
    331       4.6257      0.00000
    332       4.7356      0.00000
    333       4.7585      0.00000
    334       4.7791      0.00000
    335       4.8041      0.00000
    336       4.8980      0.00000
    337       4.9667      0.00000
    338       4.9991      0.00000
    339       5.0459      0.00000
    340       5.1589      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
 -8.095   0.018  -0.004  -0.002   0.005  -0.817  -0.014   0.004
  0.018  -8.098  -0.000   0.002  -0.007  -0.014  -0.817   0.000
 -0.004  -0.000  -8.090   0.009  -0.010   0.004   0.000  -0.822
 -0.002   0.002   0.009  -8.075   0.015   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.015  -8.101  -0.004   0.005   0.006
 -0.817  -0.014   0.004   0.002  -0.004   7.586   0.009  -0.005
 -0.014  -0.817   0.000  -0.002   0.005   0.009   7.584  -0.001
  0.004   0.000  -0.822  -0.007   0.006  -0.005  -0.001   7.587
  0.002  -0.002  -0.007  -0.832  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.006  -0.011  -0.812   0.003  -0.003  -0.005
 -0.002  -0.001  -0.004  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.002  -0.008  -0.009   0.005   0.006  -0.006  -0.003
 -0.021   0.001  -0.002  -0.001  -0.001   0.013  -0.000   0.003
 -0.001   0.001   0.003  -0.022   0.001   0.002   0.001  -0.004
  0.004  -0.001   0.015   0.002  -0.027  -0.004   0.002  -0.012
 -0.027   0.001  -0.003  -0.002  -0.002   0.017   0.000   0.004
 -0.002   0.001   0.004  -0.028   0.001   0.003   0.002  -0.006
  0.005  -0.002   0.019   0.003  -0.034  -0.005   0.003  -0.016
 pseudopotential strength for first ion, spin component:           2
 -8.095   0.018  -0.004  -0.002   0.005  -0.817  -0.014   0.004
  0.018  -8.098  -0.000   0.002  -0.007  -0.014  -0.818   0.000
 -0.004  -0.000  -8.090   0.009  -0.010   0.004   0.000  -0.823
 -0.002   0.002   0.009  -8.075   0.014   0.002  -0.002  -0.007
  0.005  -0.007  -0.010   0.014  -8.100  -0.004   0.005   0.006
 -0.817  -0.014   0.004   0.002  -0.004   7.586   0.009  -0.005
 -0.014  -0.818   0.000  -0.002   0.005   0.009   7.584  -0.001
  0.004   0.000  -0.823  -0.007   0.006  -0.005  -0.001   7.587
  0.002  -0.002  -0.007  -0.832  -0.011  -0.004   0.002   0.005
 -0.004   0.005   0.006  -0.011  -0.812   0.003  -0.003  -0.005
 -0.002  -0.001  -0.004  -0.005   0.003   0.003  -0.003  -0.001
 -0.004  -0.002  -0.008  -0.009   0.005   0.006  -0.006  -0.003
 -0.021   0.001  -0.002  -0.001  -0.001   0.013  -0.000   0.003
 -0.001   0.001   0.003  -0.022   0.001   0.002   0.001  -0.004
  0.004  -0.001   0.015   0.002  -0.027  -0.004   0.002  -0.012
 -0.027   0.001  -0.003  -0.002  -0.002   0.017   0.000   0.004
 -0.002   0.001   0.004  -0.028   0.001   0.003   0.002  -0.006
  0.005  -0.002   0.019   0.003  -0.034  -0.005   0.003  -0.016
 total augmentation occupancy for first ion, spin component:           1
  1.945   0.009  -0.010  -0.013   0.017  -0.012  -0.004   0.001   0.000  -0.003  -0.020   0.006   0.006  -0.017   0.018  -0.004
  0.009   1.954   0.000   0.001  -0.010  -0.004  -0.022  -0.000   0.001   0.007   0.028   0.003  -0.010  -0.015  -0.016  -0.002
 -0.010   0.000   1.943   0.001   0.016   0.001  -0.000  -0.015  -0.003  -0.006   0.030   0.018  -0.020   0.015   0.019  -0.002
 -0.013   0.001   0.001   1.951   0.005   0.000   0.001  -0.003  -0.017  -0.002   0.006   0.005  -0.016   0.005   0.002  -0.001
  0.017  -0.010   0.016   0.005   1.921  -0.003   0.007  -0.006  -0.002  -0.002  -0.041  -0.027   0.014   0.009  -0.040  -0.001
 -0.012  -0.004   0.001   0.000  -0.003   0.016  -0.002   0.000  -0.001  -0.006  -0.002  -0.001  -0.029   0.013  -0.013   0.002
 -0.004  -0.022  -0.000   0.001   0.007  -0.002   0.014  -0.001  -0.000   0.002  -0.027   0.003   0.013   0.015   0.011  -0.001
  0.001  -0.000  -0.015  -0.003  -0.006   0.000  -0.001   0.019   0.004  -0.013  -0.060   0.008   0.015  -0.013  -0.029  -0.001
  0.000   0.001  -0.003  -0.017  -0.002  -0.001  -0.000   0.004   0.013  -0.003  -0.025   0.003   0.013  -0.017  -0.005  -0.001
 -0.003   0.007  -0.006  -0.002  -0.002  -0.006   0.002  -0.013  -0.003   0.034   0.077  -0.011  -0.007  -0.009   0.061   0.001
 -0.020   0.028   0.030   0.006  -0.041  -0.002  -0.027  -0.060  -0.025   0.077   1.572  -0.200  -0.012  -0.007   0.047   0.001
  0.006   0.003   0.018   0.005  -0.027  -0.001   0.003   0.008   0.003  -0.011  -0.200   0.031   0.001   0.002  -0.012  -0.000
  0.006  -0.010  -0.020  -0.016   0.014  -0.029   0.013   0.015   0.013  -0.007  -0.012   0.001   0.175  -0.024  -0.006  -0.014
 -0.017  -0.015   0.015   0.005   0.009   0.013   0.015  -0.013  -0.017  -0.009  -0.007   0.002  -0.024   0.153  -0.022   0.002
  0.018  -0.016   0.019   0.002  -0.040  -0.013   0.011  -0.029  -0.005   0.061   0.047  -0.012  -0.006  -0.022   0.320   0.000
 -0.004  -0.002  -0.002  -0.001  -0.001   0.002  -0.001  -0.001  -0.001   0.001   0.001  -0.000  -0.014   0.002   0.000   0.001
 -0.001  -0.000   0.001  -0.006   0.001  -0.001  -0.001   0.001   0.001   0.001   0.002  -0.000   0.002  -0.012   0.002  -0.000
  0.003  -0.001   0.011   0.001  -0.020   0.001  -0.001   0.003   0.001  -0.006  -0.011   0.003  -0.000   0.002  -0.029   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.349   0.329   9.278   9.956
  2        0.430   0.316   9.270  10.015
  3        0.351   0.329   9.278   9.958
  4        0.434   0.313   9.273  10.020
  5        0.350   0.332   9.279   9.962
  6        0.427   0.314   9.275  10.016
  7        0.350   0.326   9.280   9.956
  8        0.425   0.311   9.275  10.011
  9        0.357   0.338   9.273   9.968
 10        0.425   0.315   9.274  10.014
 11        0.345   0.328   9.277   9.950
 12        0.423   0.315   9.275  10.013
 13        0.352   0.330   9.276   9.958
 14        0.422   0.416   9.111   9.948
 15        0.350   0.329   9.279   9.957
 16        0.431   0.313   9.274  10.018
 17        0.636   0.044   0.000   0.681
 18        0.631   0.044   0.000   0.676
 19        0.635   0.044   0.000   0.679
 20        0.636   0.046   0.000   0.682
 21        0.634   0.043   0.000   0.677
 22        0.634   0.046   0.000   0.680
 23        0.636   0.045   0.000   0.681
 24        0.632   0.044   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.682
 27        0.634   0.043   0.000   0.677
 28        0.634   0.046   0.000   0.680
 29        0.637   0.044   0.000   0.681
 30        0.631   0.044   0.000   0.676
 31        0.635   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.682
 33        0.634   0.043   0.000   0.677
 34        0.633   0.046   0.000   0.680
 35        0.636   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   0.682
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.636   0.044   0.000   0.681
 42        0.631   0.044   0.000   0.676
 43        0.635   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.677
 46        0.634   0.046   0.000   0.680
 47        0.635   0.046   0.000   0.681
 48        0.633   0.044   0.000   0.677
 49        0.635   0.044   0.000   0.678
 50        0.636   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.677
 52        0.634   0.046   0.000   0.680
 53        0.636   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.676
 55        0.636   0.044   0.000   0.679
 56        0.638   0.046   0.000   0.684
 57        0.629   0.045   0.000   0.674
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.680
 60        0.632   0.044   0.000   0.676
 61        0.635   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.682
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.628   0.046   0.000   0.674
 66        0.641   0.043   0.000   0.684
 67        0.640   0.043   0.000   0.684
 68        0.640   0.043   0.000   0.683
 69        0.865   1.750   0.000   2.614
 70        0.865   1.755   0.000   2.620
 71        0.840   1.812   0.000   2.652
 72        0.840   1.820   0.000   2.661
 73        0.865   1.749   0.000   2.614
 74        0.865   1.755   0.000   2.620
 75        0.840   1.812   0.000   2.651
 76        0.840   1.820   0.000   2.661
 77        0.865   1.749   0.000   2.613
 78        0.865   1.756   0.000   2.620
 79        0.840   1.812   0.000   2.652
 80        0.840   1.820   0.000   2.660
 81        0.865   1.747   0.000   2.612
 82        0.865   1.755   0.000   2.620
 83        0.840   1.812   0.000   2.652
 84        0.840   1.820   0.000   2.661
 85        0.865   1.749   0.000   2.613
 86        0.865   1.756   0.000   2.620
 87        0.840   1.812   0.000   2.652
 88        0.840   1.821   0.000   2.661
 89        0.864   1.748   0.000   2.612
 90        0.866   1.752   0.000   2.617
 91        0.841   1.814   0.000   2.655
 92        0.840   1.821   0.000   2.661
 93        0.866   1.747   0.000   2.613
 94        0.865   1.756   0.000   2.621
 95        0.840   1.813   0.000   2.653
 96        0.841   1.823   0.000   2.665
 97        0.865   1.749   0.000   2.613
 98        0.865   1.755   0.000   2.620
 99        0.840   1.812   0.000   2.652
100        0.840   1.820   0.000   2.660
101        0.841   1.804   0.000   2.646
102        1.504   2.760   0.035   4.299
103        1.504   2.760   0.034   4.298
104        1.504   2.759   0.036   4.298
105        1.504   2.761   0.032   4.297
106        1.504   2.761   0.035   4.299
107        1.509   2.746   0.037   4.292
108        1.504   2.759   0.034   4.298
109        1.504   2.758   0.035   4.298
110        1.246   2.610   0.000   3.856
111        1.234   2.680   0.000   3.914
112        1.240   2.627   0.000   3.867
113        1.246   2.610   0.000   3.856
114        1.234   2.681   0.000   3.915
115        1.240   2.628   0.000   3.869
116        1.246   2.611   0.000   3.857
117        1.234   2.679   0.000   3.913
118        1.240   2.629   0.000   3.870
119        1.245   2.608   0.000   3.853
120        1.234   2.679   0.000   3.913
121        1.240   2.628   0.000   3.868
122        1.246   2.612   0.000   3.857
123        1.234   2.679   0.000   3.913
124        1.240   2.629   0.000   3.869
125        1.245   2.611   0.000   3.856
126        1.235   2.678   0.000   3.913
127        1.241   2.627   0.000   3.868
128        1.246   2.610   0.000   3.856
129        1.235   2.678   0.000   3.913
130        1.241   2.626   0.000   3.867
131        1.246   2.610   0.000   3.856
132        1.234   2.680   0.000   3.913
133        1.241   2.627   0.000   3.868
134        1.596   3.184   0.000   4.780
------------------------------------------------
tot      110.742 155.057 148.525 414.324
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000   0.001   0.014   0.014
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.004   0.004
  5       -0.000  -0.000   0.010   0.010
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.005   0.005
  8        0.000   0.000   0.002   0.002
  9       -0.000   0.001   0.014   0.014
 10        0.002   0.000   0.005   0.007
 11        0.000  -0.000   0.013   0.013
 12        0.000   0.000   0.003   0.004
 13        0.000   0.000   0.005   0.005
 14       -0.011   0.030   0.492   0.511
 15       -0.000  -0.000   0.001   0.001
 16       -0.000   0.000   0.001   0.001
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000  -0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.000   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.001   0.001   0.000   0.002
 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        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.001   0.006   0.000   0.008
 90        0.001   0.006   0.000   0.007
 91       -0.000  -0.001   0.000  -0.001
 92       -0.000   0.000   0.000   0.000
 93       -0.000  -0.001   0.000  -0.001
 94        0.001   0.002   0.000   0.002
 95       -0.000   0.000   0.000   0.000
 96        0.000   0.002   0.000   0.003
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100       -0.000   0.000   0.000   0.000
101        0.001   0.008   0.000   0.009
102       -0.000  -0.000  -0.000  -0.000
103        0.000   0.002   0.000   0.002
104        0.000   0.001  -0.000   0.001
105        0.002   0.039   0.000   0.041
106        0.000   0.002   0.000   0.002
107        0.001   0.024  -0.000   0.024
108        0.000   0.003   0.000   0.003
109        0.000   0.001   0.000   0.001
110        0.000   0.000   0.000   0.000
111        0.000   0.001   0.000   0.001
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   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.001   0.000   0.002
123        0.000  -0.000   0.000  -0.000
124        0.000   0.000   0.000   0.000
125        0.001  -0.000   0.000   0.001
126        0.000   0.002   0.000   0.002
127        0.010   0.034   0.000   0.044
128        0.000   0.003   0.000   0.003
129        0.009   0.038   0.000   0.047
130        0.000   0.004   0.000   0.004
131       -0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.012   0.888   0.000   0.900
------------------------------------------------
tot        0.033   1.105   0.569   1.708
 
    FORLOC:  cpu time    0.2071: real time    0.2071
    FORNL :  cpu time    4.8838: real time    4.8896
    STRESS:  cpu time    5.0013: real time    5.0044
    FORCOR:  cpu time    0.7588: real time    0.7598
    OFIELD:  cpu time    0.0031: real time    0.0049

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

         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)  -12.15238

 E6    (eV) :    -7.8850
 E8    (eV) :    -4.2674
 % E8        : 35.12
    FORVDW:  cpu time    1.0797: real time    1.4361

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   493.44506   493.44506   493.44506
  Ewald    5838.70004 10115.64752  6558.93796  5440.49281  4012.46212 -5557.19258
  Hartree 17499.39878 21535.57137 18152.97934  5271.52101  3900.30599 -5384.68132
  E(xc)   -2452.75949 -2452.56029 -2452.33977    -0.57425    -0.62700     0.63579
  Local  -29865.41317-38176.92616-31245.70654-10717.06768 -7920.74535 10957.36395
  n-local   145.48025   147.65653   141.05297     2.66862     4.02330    -1.87881
  augment  1237.21251  1235.43206  1237.80038     3.78484     4.64624    -7.53008
  Kinetic  7112.26041  7109.13245  7121.99665    -0.77794     0.47740    -6.73412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.77014    -9.00069    -8.86787    -0.29261    -0.11992     0.19307
  -------------------------------------------------------------------------------------
  Total      -0.44575    -1.60215    -0.70181    -0.24521     0.42279     0.17589
  in kB      -0.25392    -0.91267    -0.39979    -0.13968     0.24084     0.10020
  external pressure =       -0.52 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
 -----------------------------------------------------------------------------------------------
   -.353E+03 0.265E+03 -.124E+03   0.355E+03 -.265E+03 0.124E+03   -.183E+01 0.373E+00 -.225E+00
   0.378E+02 -.322E+03 -.440E+03   -.375E+02 0.324E+03 0.443E+03   -.318E+00 -.204E+01 -.234E+01
   -.144E+03 0.651E+02 -.425E+03   0.144E+03 -.661E+02 0.427E+03   0.245E-01 0.916E+00 -.171E+01
   -.197E+03 0.422E+03 0.221E+03   0.198E+03 -.425E+03 -.222E+03   -.966E+00 0.277E+01 0.936E+00
   -.367E+03 0.554E+02 -.278E+03   0.368E+03 -.550E+02 0.279E+03   -.116E+01 -.403E+00 -.157E+01
   0.307E+03 0.330E+03 -.302E+03   -.309E+03 -.332E+03 0.304E+03   0.180E+01 0.162E+01 -.212E+01
   -.106E+03 0.342E+03 -.247E+03   0.107E+03 -.344E+03 0.247E+03   -.988E+00 0.174E+01 -.511E+00
   -.478E+03 -.215E+03 0.988E+02   0.481E+03 0.216E+03 -.995E+02   -.308E+01 -.731E+00 0.720E+00
   0.356E+03 -.228E+03 0.968E+02   -.358E+03 0.229E+03 -.974E+02   0.190E+01 -.867E+00 0.553E+00
   -.442E+02 0.352E+03 0.397E+03   0.438E+02 -.354E+03 -.399E+03   0.425E+00 0.218E+01 0.242E+01
   0.145E+03 -.448E+02 0.411E+03   -.144E+03 0.454E+02 -.413E+03   -.419E-01 -.573E+00 0.189E+01
   0.210E+03 -.433E+03 -.215E+03   -.210E+03 0.436E+03 0.216E+03   0.765E+00 -.304E+01 -.123E+01
   0.345E+03 0.214E+02 0.187E+03   -.346E+03 -.219E+02 -.189E+03   0.102E+01 0.517E+00 0.161E+01
   -.257E+03 -.150E+03 0.231E+03   0.257E+03 0.156E+03 -.233E+03   -.221E+00 -.669E+01 0.261E+01
   0.923E+02 -.329E+03 0.273E+03   -.931E+02 0.331E+03 -.274E+03   0.729E+00 -.172E+01 0.618E+00
   0.476E+03 0.208E+03 -.960E+02   -.479E+03 -.209E+03 0.967E+02   0.296E+01 0.854E+00 -.661E+00
   -.421E+02 -.886E+02 0.219E+02   0.400E+02 0.937E+02 -.229E+02   0.215E+01 -.504E+01 0.108E+01
   -.432E+02 -.432E+02 0.740E+02   0.452E+02 0.411E+02 -.787E+02   -.203E+01 0.212E+01 0.471E+01
   -.661E+02 -.721E+02 -.361E+02   0.704E+02 0.728E+02 0.395E+02   -.431E+01 -.623E+00 -.341E+01
   0.377E+02 0.502E+02 -.732E+02   -.432E+02 -.512E+02 0.736E+02   0.554E+01 0.104E+01 -.350E+00
   -.257E+02 0.176E+02 -.125E+03   0.277E+02 -.174E+02 0.130E+03   -.199E+01 -.211E+00 -.510E+01
   -.114E+02 0.516E+02 -.566E+02   0.140E+02 -.559E+02 0.541E+02   -.255E+01 0.431E+01 0.258E+01
   0.737E+02 0.637E+02 0.117E+02   -.766E+02 -.653E+02 -.162E+02   0.289E+01 0.158E+01 0.451E+01
   0.948E+02 0.590E+01 -.217E+02   -.981E+02 -.289E+01 0.250E+02   0.328E+01 -.303E+01 -.328E+01
   0.231E+02 0.974E+02 -.129E+02   -.218E+02 -.102E+03 0.158E+02   -.135E+01 0.453E+01 -.287E+01
   -.959E+02 -.777E+01 0.912E+01   0.982E+02 0.110E+02 -.132E+02   -.227E+01 -.322E+01 0.406E+01
   -.105E+03 0.722E+02 -.226E+02   0.109E+03 -.762E+02 0.237E+02   -.356E+01 0.401E+01 -.115E+01
   -.692E+02 0.607E+01 -.360E+02   0.686E+02 -.302E+01 0.407E+02   0.613E+00 -.307E+01 -.469E+01
   0.666E+02 -.545E+02 -.548E+02   -.720E+02 0.554E+02 0.542E+02   0.548E+01 -.911E+00 0.636E+00
   0.227E+02 -.950E+02 -.189E+02   -.200E+02 0.997E+02 0.177E+02   -.276E+01 -.464E+01 0.123E+01
   0.416E+02 -.116E+02 -.957E+02   -.406E+02 0.106E+02 0.101E+03   -.994E+00 0.107E+01 -.533E+01
   -.317E+02 0.928E+02 0.137E+02   0.306E+02 -.957E+02 -.184E+02   0.114E+01 0.289E+01 0.472E+01
   -.269E+02 0.104E+03 -.734E+02   0.275E+02 -.107E+03 0.775E+02   -.584E+00 0.360E+01 -.409E+01
   -.528E+02 0.569E+02 -.199E+02   0.577E+02 -.543E+02 0.193E+02   -.495E+01 -.264E+01 0.578E+00
   -.349E+02 0.319E+02 0.885E+02   0.354E+02 -.295E+02 -.935E+02   -.473E+00 -.248E+01 0.498E+01
   0.264E+02 0.590E+02 0.713E+02   -.305E+02 -.627E+02 -.715E+02   0.412E+01 0.370E+01 0.205E+00
   -.827E+02 0.395E+02 0.477E+02   0.874E+02 -.424E+02 -.468E+02   -.464E+01 0.286E+01 -.983E+00
   -.251E+02 -.498E+02 -.758E+02   0.229E+02 0.549E+02 0.769E+02   0.219E+01 -.509E+01 -.109E+01
   -.105E+03 -.128E+02 -.719E+02   0.110E+03 0.126E+02 0.741E+02   -.501E+01 0.172E+00 -.221E+01
   -.289E+02 0.159E+01 -.696E+02   0.259E+02 -.552E+01 0.722E+02   0.307E+01 0.395E+01 -.260E+01
   0.436E+02 0.885E+02 -.205E+02   -.415E+02 -.936E+02 0.214E+02   -.208E+01 0.511E+01 -.909E+00
   0.454E+02 0.431E+02 -.773E+02   -.473E+02 -.411E+02 0.821E+02   0.190E+01 -.206E+01 -.478E+01
   0.676E+02 0.708E+02 0.334E+02   -.720E+02 -.713E+02 -.368E+02   0.437E+01 0.446E+00 0.337E+01
   -.366E+02 -.489E+02 0.717E+02   0.421E+02 0.499E+02 -.720E+02   -.555E+01 -.102E+01 0.286E+00
   0.250E+02 -.169E+02 0.125E+03   -.269E+02 0.167E+02 -.130E+03   0.192E+01 0.198E+00 0.512E+01
   0.112E+02 -.504E+02 0.561E+02   -.138E+02 0.548E+02 -.536E+02   0.257E+01 -.432E+01 -.256E+01
   -.771E+02 -.576E+02 0.921E+00   0.798E+02 0.598E+02 0.351E+01   -.272E+01 -.226E+01 -.445E+01
   -.988E+02 -.209E+00 0.226E+02   0.102E+03 -.297E+01 -.256E+02   -.337E+01 0.320E+01 0.298E+01
   -.258E+02 -.938E+02 0.239E+02   0.243E+02 0.980E+02 -.271E+02   0.147E+01 -.424E+01 0.325E+01
   0.955E+02 0.115E+02 -.996E+01   -.977E+02 -.147E+02 0.141E+02   0.222E+01 0.316E+01 -.413E+01
   0.106E+03 -.705E+02 0.222E+02   -.110E+03 0.745E+02 -.234E+02   0.355E+01 -.400E+01 0.115E+01
   0.716E+02 -.170E+01 0.328E+02   -.711E+02 -.140E+01 -.375E+02   -.528E+00 0.312E+01 0.467E+01
   -.677E+02 0.565E+02 0.546E+02   0.732E+02 -.573E+02 -.540E+02   -.550E+01 0.867E+00 -.566E+00
   -.221E+02 0.980E+02 0.179E+02   0.194E+02 -.103E+03 -.168E+02   0.268E+01 0.472E+01 -.112E+01
   -.428E+02 0.161E+02 0.948E+02   0.418E+02 -.149E+02 -.100E+03   0.104E+01 -.122E+01 0.530E+01
   0.324E+02 -.911E+02 -.213E+02   -.311E+02 0.941E+02 0.259E+02   -.132E+01 -.298E+01 -.460E+01
   0.310E+02 -.108E+03 0.541E+02   -.319E+02 0.112E+03 -.585E+02   0.880E+00 -.343E+01 0.434E+01
   0.551E+02 -.506E+02 0.378E+01   -.600E+02 0.480E+02 -.302E+01   0.491E+01 0.264E+01 -.763E+00
   0.360E+02 -.330E+02 -.851E+02   -.364E+02 0.304E+02 0.900E+02   0.452E+00 0.253E+01 -.498E+01
   -.273E+02 -.617E+02 -.696E+02   0.314E+02 0.655E+02 0.699E+02   -.407E+01 -.374E+01 -.283E+00
   0.842E+02 -.410E+02 -.466E+02   -.889E+02 0.438E+02 0.456E+02   0.466E+01 -.281E+01 0.967E+00
   0.219E+02 0.467E+02 0.750E+02   -.197E+02 -.518E+02 -.761E+02   -.215E+01 0.511E+01 0.109E+01
   0.103E+03 0.814E+01 0.714E+02   -.108E+03 -.794E+01 -.736E+02   0.502E+01 -.204E+00 0.220E+01
   0.263E+02 -.425E+01 0.701E+02   -.233E+02 0.816E+01 -.727E+02   -.309E+01 -.393E+01 0.260E+01
   0.227E+02 -.370E+02 0.401E+02   -.276E+02 0.344E+02 -.396E+02   0.489E+01 0.266E+01 -.474E+00
   -.824E+01 -.420E+02 0.722E+02   0.857E+01 0.441E+02 -.771E+02   -.306E+00 -.216E+01 0.500E+01
   -.525E+02 0.474E+01 0.497E+02   0.567E+02 -.820E+01 -.489E+02   -.415E+01 0.347E+01 -.814E+00
   0.905E+01 -.672E+02 0.120E+02   -.874E+01 0.712E+02 -.825E+01   -.300E+00 -.397E+01 -.376E+01
   -.553E+02 0.925E+02 -.235E+03   0.543E+02 -.970E+02 0.237E+03   0.111E+01 0.465E+01 -.215E+01
   -.217E+03 -.218E+03 0.110E+02   0.220E+03 0.221E+03 -.128E+02   -.342E+01 -.291E+01 0.183E+01
   -.200E+03 -.261E+03 0.659E+02   0.201E+03 0.262E+03 -.671E+02   -.149E+01 -.138E+01 0.113E+01
   -.867E+01 0.139E+03 -.320E+03   0.793E+01 -.141E+03 0.321E+03   0.752E+00 0.259E+01 -.730E+00
   -.224E+03 0.103E+03 -.833E+02   0.229E+03 -.100E+03 0.848E+02   -.440E+01 -.243E+01 -.151E+01
   0.176E+03 0.243E+03 -.648E+02   -.180E+03 -.246E+03 0.661E+02   0.385E+01 0.259E+01 -.134E+01
   0.238E+03 0.224E+03 -.332E+02   -.240E+03 -.225E+03 0.337E+02   0.199E+01 0.105E+01 -.514E+00
   -.331E+03 0.100E+03 -.638E+02   0.333E+03 -.987E+02 0.646E+02   -.210E+01 -.169E+01 -.778E+00
   -.106E+03 0.210E+03 -.131E+03   0.110E+03 -.213E+03 0.129E+03   -.393E+01 0.315E+01 0.147E+01
   0.124E+03 -.142E+03 -.256E+03   -.125E+03 0.145E+03 0.259E+03   0.135E+01 -.360E+01 -.290E+01
   0.166E+03 -.198E+03 -.228E+03   -.167E+03 0.200E+03 0.229E+03   0.721E+00 -.186E+01 -.114E+01
   -.132E+03 0.313E+03 -.112E+03   0.135E+03 -.314E+03 0.111E+03   -.214E+01 0.138E+01 0.115E+01
   -.177E+03 -.110E+02 -.186E+03   0.177E+03 0.119E+02 0.191E+03   0.698E+00 -.942E+00 -.514E+01
   -.166E+03 0.167E+03 0.197E+03   0.167E+03 -.171E+03 -.200E+03   -.889E+00 0.335E+01 0.338E+01
   -.129E+03 0.168E+03 0.260E+03   0.129E+03 -.169E+03 -.262E+03   -.211E+00 0.153E+01 0.174E+01
   -.209E+03 -.707E+02 -.263E+03   0.208E+03 0.712E+02 0.265E+03   0.840E+00 -.490E+00 -.266E+01
   0.553E+02 -.870E+02 0.230E+03   -.542E+02 0.916E+02 -.232E+03   -.113E+01 -.473E+01 0.210E+01
   0.219E+03 0.220E+03 -.139E+02   -.223E+03 -.223E+03 0.156E+02   0.345E+01 0.284E+01 -.179E+01
   0.205E+03 0.260E+03 -.716E+02   -.207E+03 -.261E+03 0.727E+02   0.147E+01 0.140E+01 -.107E+01
   0.893E+01 -.134E+03 0.317E+03   -.816E+01 0.136E+03 -.317E+03   -.779E+00 -.266E+01 0.688E+00
   0.234E+03 -.835E+02 0.789E+02   -.238E+03 0.814E+02 -.803E+02   0.453E+01 0.220E+01 0.145E+01
   -.175E+03 -.203E+03 0.844E+02   0.179E+03 0.206E+03 -.860E+02   -.392E+01 -.305E+01 0.162E+01
   -.250E+03 -.196E+03 0.648E+02   0.252E+03 0.198E+03 -.651E+02   -.225E+01 -.142E+01 0.296E+00
   0.336E+03 -.864E+02 0.581E+02   -.338E+03 0.848E+02 -.587E+02   0.212E+01 0.167E+01 0.693E+00
   0.978E+02 -.172E+03 0.718E+02   -.102E+03 0.176E+03 -.704E+02   0.414E+01 -.361E+01 -.155E+01
   -.127E+03 0.177E+03 0.232E+03   0.129E+03 -.180E+03 -.235E+03   -.152E+01 0.348E+01 0.305E+01
   -.167E+03 0.215E+03 0.221E+03   0.168E+03 -.217E+03 -.222E+03   -.764E+00 0.184E+01 0.122E+01
   0.137E+03 -.300E+03 0.490E+02   -.139E+03 0.302E+03 -.483E+02   0.233E+01 -.206E+01 -.681E+00
   0.168E+03 -.760E+00 0.186E+03   -.168E+03 -.715E-01 -.191E+03   -.631E+00 0.902E+00 0.512E+01
   0.163E+03 -.176E+03 -.196E+03   -.164E+03 0.179E+03 0.199E+03   0.101E+01 -.326E+01 -.344E+01
   0.130E+03 -.175E+03 -.253E+03   -.130E+03 0.176E+03 0.255E+03   0.227E+00 -.143E+01 -.182E+01
   0.198E+03 0.570E+02 0.262E+03   -.198E+03 -.575E+02 -.265E+03   -.762E+00 0.500E+00 0.262E+01
   -.282E+02 -.140E+03 0.174E+03   0.274E+02 0.140E+03 -.174E+03   0.900E+00 0.495E+00 -.243E+00
   -.529E+03 -.164E+03 -.354E+03   0.533E+03 0.165E+03 0.356E+03   -.381E+01 -.167E+01 -.189E+01
   -.863E+02 0.580E+03 -.318E+03   0.861E+02 -.583E+03 0.320E+03   0.143E+00 0.397E+01 -.211E+01
   -.282E+02 0.778E+02 -.646E+03   0.279E+02 -.778E+02 0.650E+03   0.296E+00 -.196E-01 -.465E+01
   -.545E+03 0.340E+03 0.194E+01   0.548E+03 -.342E+03 -.272E+01   -.357E+01 0.220E+01 0.839E+00
   0.512E+03 0.171E+03 0.358E+03   -.515E+03 -.172E+03 -.359E+03   0.369E+01 0.166E+01 0.197E+01
   0.122E+03 -.541E+03 0.272E+03   -.121E+03 0.546E+03 -.273E+03   -.688E+00 -.437E+01 0.192E+01
   0.754E+01 -.711E+02 0.623E+03   -.761E+01 0.709E+02 -.627E+03   0.621E-01 0.196E+00 0.455E+01
   0.567E+03 -.339E+03 -.198E+01   -.570E+03 0.342E+03 0.242E+01   0.371E+01 -.257E+01 -.475E+00
   -.638E+02 0.318E+02 -.171E+03   0.380E+02 -.346E+02 0.177E+03   0.259E+02 0.285E+01 -.632E+01
   -.140E+03 -.944E+02 -.180E+03   0.159E+03 0.835E+02 0.182E+03   -.183E+02 0.109E+02 -.168E+01
   -.194E+03 -.192E+03 0.709E+01   0.185E+03 0.213E+03 -.143E+02   0.948E+01 -.206E+02 0.722E+01
   -.142E+03 0.114E+03 -.590E+02   0.155E+03 -.103E+03 0.388E+02   -.135E+02 -.111E+02 0.203E+02
   -.607E+02 0.231E+03 -.585E+02   0.628E+02 -.234E+03 0.796E+02   -.204E+01 0.282E+01 -.211E+02
   0.152E+03 0.220E+03 -.590E+02   -.165E+03 -.225E+03 0.403E+02   0.138E+02 0.479E+01 0.187E+02
   -.501E+02 0.148E+03 -.132E+03   0.431E+02 -.165E+03 0.113E+03   0.702E+01 0.174E+02 0.192E+02
   0.340E+02 0.837E+02 -.241E+03   -.168E+02 -.790E+02 0.253E+03   -.172E+02 -.468E+01 -.121E+02
   0.114E+03 -.112E+03 -.239E+03   -.136E+03 0.118E+03 0.235E+03   0.225E+02 -.567E+01 0.398E+01
   -.172E+03 0.181E+01 -.103E+03   0.167E+03 0.238E+02 0.109E+03   0.448E+01 -.257E+02 -.544E+01
   -.237E+03 0.582E+02 0.179E+01   0.240E+03 -.769E+02 0.885E+01   -.269E+01 0.187E+02 -.106E+02
   -.166E+03 0.140E+03 0.169E+03   0.166E+03 -.130E+03 -.190E+03   -.233E-01 -.985E+01 0.213E+02
   0.665E+02 -.227E+02 0.168E+03   -.409E+02 0.253E+02 -.175E+03   -.257E+02 -.271E+01 0.639E+01
   0.141E+03 0.998E+02 0.174E+03   -.159E+03 -.886E+02 -.176E+03   0.184E+02 -.112E+02 0.166E+01
   0.196E+03 0.196E+03 -.529E+01   -.187E+03 -.217E+03 0.122E+02   -.920E+01 0.206E+02 -.694E+01
   0.146E+03 -.698E+02 0.500E+02   -.160E+03 0.593E+02 -.294E+02   0.136E+02 0.106E+02 -.206E+02
   0.727E+02 -.208E+03 0.648E+02   -.752E+02 0.210E+03 -.861E+02   0.242E+01 -.253E+01 0.213E+02
   -.166E+03 -.120E+03 0.585E+02   0.181E+03 0.123E+03 -.406E+02   -.152E+02 -.368E+01 -.179E+02
   0.381E+02 -.102E+03 0.765E+02   -.310E+02 0.119E+03 -.570E+02   -.708E+01 -.166E+02 -.196E+02
   -.419E+02 0.557E+01 0.181E+03   0.248E+02 -.102E+02 -.193E+03   0.170E+02 0.466E+01 0.116E+02
   -.119E+03 0.153E+03 0.195E+03   0.142E+03 -.158E+03 -.191E+03   -.226E+02 0.596E+01 -.413E+01
   0.147E+03 -.161E+02 0.107E+03   -.141E+03 -.935E+01 -.112E+03   -.531E+01 0.256E+02 0.563E+01
   0.233E+03 -.683E+02 -.253E+01   -.236E+03 0.867E+02 -.777E+01   0.325E+01 -.185E+02 0.103E+02
   0.148E+03 -.157E+03 -.170E+03   -.147E+03 0.147E+03 0.192E+03   -.537E+00 0.101E+02 -.216E+02
   0.949E+02 -.609E+03 0.240E+03   -.989E+02 0.624E+03 -.243E+03   0.396E+01 -.147E+02 0.356E+01
 -----------------------------------------------------------------------------------------------
   -.488E+01 0.205E+02 -.450E+01   -.568E-13 0.682E-12 -.483E-12   0.488E+01 -.205E+02 0.450E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.22293      1.86799      1.26147         0.002089     -0.001051     -0.003311
     11.04429      0.39811      0.87895         0.001389      0.001629      0.004466
      3.61088      2.62916      3.18487         0.000306     -0.003985     -0.000050
      2.53602      0.86114      8.82747         0.007528     -0.002343      0.000247
      3.02495      4.70206     11.99688        -0.002296     -0.000985      0.006883
      0.88974      0.72744      3.29478         0.001828     -0.000049      0.002036
      1.79488      2.47389     11.64598         0.002586     -0.005695      0.002064
      6.96583      4.40394      0.02337        -0.000914     -0.002241      0.000633
      0.48174      4.72409     11.50194        -0.006747     -0.008413     -0.000811
     -5.32044      6.22409     11.90813        -0.004100     -0.003500     -0.003875
      2.11150      4.10916      9.58774        -0.001023     -0.000595      0.000297
      3.20129      5.65997      3.85920        -0.002352     -0.001835     -0.002554
      2.64154      1.84532      0.91129        -0.000116     -0.001980     -0.005082
      4.78355      6.23254      9.37644        -0.002510     -0.011813      0.005151
      3.93597      4.11556      1.06642         0.001252      0.002352     -0.000009
     -1.26964      2.18991     12.71456        -0.006461     -0.001311     -0.002774
      5.73101     -3.35507     12.37026         0.005349     -0.009674      0.003721
      6.55865     -4.76752     11.64333        -0.002757      0.005632      0.011400
     11.02481      3.49395      0.50686        -0.008100     -0.000174     -0.004391
      6.81515     -0.65516      2.11677         0.011488      0.001545      0.001247
      8.29566     -0.40799      3.07690        -0.003556     -0.002173     -0.007443
      2.73466     13.02628      1.54588        -0.006438      0.007984      0.007629
     -0.16950     -0.37388      5.63759         0.008521      0.003003      0.012402
     -0.25805      0.53760      7.17802         0.009418     -0.007683     -0.003514
      0.67274     -0.96797      7.10049         0.000392      0.007369     -0.003982
      5.19519      2.96764      5.81744        -0.000161     -0.007166      0.007218
      5.46954      1.53219      6.83810        -0.003399      0.008632     -0.001600
      4.63500      2.93855      7.52233         0.005968     -0.005523     -0.010273
     12.11060      1.95107      2.96225         0.011221      0.000649      0.004563
     -1.65707      2.70007      2.84571        -0.004726     -0.009648      0.004765
     -2.00449      1.55646      4.15383        -0.001284      0.003213     -0.007730
     10.00555     11.91476      0.06967         0.003026      0.006011      0.012097
     -5.04906     11.75296      1.81257        -0.000050      0.007892     -0.007709
     -4.19887     12.99288      0.87504        -0.009419     -0.005190      0.002199
      3.15830     -1.84658      8.68466         0.003031     -0.007805      0.009896
      2.24515     -3.07248      9.62060         0.012549      0.006629      0.001713
      3.99226     -2.90479      9.86394        -0.004630      0.003346     -0.000114
      6.03836      8.58016      1.53223         0.006977     -0.012062     -0.001686
      7.47626      7.55429      1.76422        -0.009694     -0.000968     -0.001630
      5.86580      6.81803      1.82771         0.005762      0.008174     -0.002819
     -0.04149      9.94726      0.32439        -0.006131      0.009426     -0.000230
     -0.83129     11.35682      1.09986        -0.002580     -0.006103     -0.009879
     -5.33344      3.14506     12.23029         0.003929     -0.004204      0.007077
     -1.08085      7.25384     10.64726        -0.015336     -0.003710     -0.000759
     -2.54939      7.01154      9.66926         0.000740      0.000226      0.008632
      2.99390     -6.42501     11.20040         0.002462     -0.008990     -0.006925
      5.89376      7.02495      6.95714        -0.009231     -0.000126     -0.005166
      6.03314      5.96544      5.50474        -0.004036      0.006565      0.014868
      5.06008      7.44503      5.44400         0.005285     -0.010584      0.006486
      0.54974      3.62875      6.95282        -0.001771      0.006779     -0.009752
      0.26710      5.05179      5.91769         0.010416     -0.005466      0.001973
      1.08485      3.63387      5.23921        -0.007408      0.004158      0.008814
     -6.39581      4.72421      9.79354        -0.013777      0.007311     -0.008576
      7.38326      3.95295      9.90258         0.003649      0.015345     -0.010783
      7.70620      5.13938      8.62509         0.001786      0.000806      0.000237
     -0.24285      2.42541      0.03685        -0.005258     -0.002517     -0.010421
     10.71868     -5.18131     11.05319        -0.005214     -0.001712      0.009972
      9.92512     -6.39155     12.05492         0.007205      0.007644      0.000698
      2.58264      8.40958      4.04906        -0.000856      0.004289     -0.013522
      3.48213      9.65636      3.13169        -0.011276     -0.006524     -0.001657
      1.73895      9.46878      2.87753         0.006104     -0.005825      0.000964
     -0.28101     -1.96667     11.18349        -0.004526      0.008145     -0.001064
     -1.71241     -0.93080     10.95431         0.011111     -0.000587      0.000530
     -0.09725     -0.20503     10.88829        -0.004284     -0.010977      0.002100
      6.27767      9.00577      8.64272         0.016453      0.018339     -0.009432
     -2.43042     -4.35206      7.53881         0.024069      0.002932      0.016831
     -7.32289      8.83671      8.70196        -0.007562      0.004017      0.005452
     -2.43692     -3.98829      9.29432         0.010307     -0.009441     -0.002672
      8.13694      0.81515      1.34233         0.001558     -0.002990      0.003072
      9.13848      2.48962      0.40731         0.003663     -0.003381      0.003822
      6.16441     -4.34240     12.57909         0.003346      0.002965     -0.004263
      7.89216     -0.46069      2.05405        -0.002904     -0.008356     -0.000716
      3.46913      1.78057      6.15867         0.010145      0.003507     -0.001123
      1.59547      0.69991      6.12541         0.000087     -0.003899      0.004800
      0.39294     -0.07003      6.53085        -0.001576     -0.004536     -0.000633
      4.76256      2.34427      6.60877         0.007988      0.001328      0.001981
      9.14237     13.42836      1.28299         0.002577     -0.000337      0.002238
     13.62309      0.65714      2.22772        -0.001442      0.000129      0.003497
     -2.20501      1.77866      3.09573         0.002537      0.006144      0.004993
     -5.15823     12.47186      0.98590         0.003052     -0.009644     -0.000525
      2.51698     -0.36767     12.62867         0.002805     -0.004056      0.002396
      2.81982     -1.33015     10.71555         0.005320     -0.004739      0.000932
      3.06908     -2.34334      9.66023        -0.000884     -0.004510     -0.001983
      6.46523      7.59090      1.33006        -0.000987      0.008920      0.006021
     -2.41536      5.78505     11.40324        -0.004897      0.003979     -0.003439
     -3.42966      4.11197     12.32586        -0.007890     -0.001026     -0.001256
     -0.46089     10.94685      0.14769        -0.009260     -0.000797      0.001739
     -2.15906      7.06191     10.69741         0.003010      0.001141     -0.003809
      2.27802      4.80048      6.56859        -0.002879     -0.001823      0.000970
      4.16832      5.85387      6.54188         0.002555      0.005793     -0.000680
      5.36245      6.61071      6.09261         0.001708      0.006862      0.001031
      0.97386      4.23950      6.14753        -0.007808     -0.006437     -0.001949
     -3.43150     -6.81643     11.57466        -0.009916      0.009460     -0.004141
     -7.91350      5.97764     10.58095        -0.002278      0.002744     -0.010290
      7.91693      4.88804      9.67420         0.000518      0.002167     -0.012698
     10.87492     -5.86516     11.89956        -0.000445      0.006603      0.000612
      3.25100      6.97944      0.08910        -0.000576     -0.003272     -0.006461
      2.93507      7.91941      2.01255        -0.002144      0.005701      0.000929
      2.66843      8.91687      3.07876        -0.004084      0.001884      0.003136
     -0.70082     -0.97448     11.38655         0.002552     -0.003160     -0.006055
     -2.49768     -4.78676      8.54433         0.010299      0.005826      0.002603
      5.72523      4.10183      3.11403        -0.000072     -0.000421     -0.001677
      3.91582     -0.17543      2.16119        -0.002231     -0.000856     -0.004103
      5.17838     11.34139      1.12877        -0.002917     -0.003250      0.001439
      4.50238      3.22581     10.48162        -0.002680      0.002949      0.004012
      0.06813      2.50075      9.59365        -0.001003     -0.002795      0.001021
      1.79899      6.75040     10.63826        -0.002805     -0.005695     -0.000665
      0.54182     -4.78697     11.62046         0.001022     -0.002908     -0.002660
      1.26611      3.58256      2.24509         0.002740      0.000390      0.000601
      7.20242      1.73362      1.08743        -0.000441      0.001880     -0.000390
      9.36230      1.24529      0.91453        -0.002692      0.001877     -0.000566
      7.84430      2.80523      0.50494        -0.003322      0.000031      0.001676
      3.04194      1.78312      4.89385         0.000738     -0.002134     -0.000628
      2.57968      1.12646      6.96523         0.002567     -0.000100     -0.001401
      1.85646      1.08119      4.87235         0.004769     -0.000358     -0.002117
      7.93567     13.40293      0.71242        -0.002876      0.002033      0.002417
     -0.52867      0.09473      2.22678        -0.002524      0.000315      0.001486
     12.84117      0.05957      1.32459        -0.000583     -0.001759      0.001401
      2.39421      0.58027     11.69400         0.002165     -0.000961     -0.001370
      2.76757     -1.58240     12.05272         0.001365      0.002100     -0.000622
      2.60107     -0.03375     10.47690         0.003187      0.002257      0.001539
     -1.48870      4.85574     11.65065        -0.004049     -0.005102      0.000255
     -3.64361      5.36247     11.83008        -0.001866     -0.002973      0.001522
     -2.13846      3.78543     12.22507        -0.002819     -0.001471     -0.002101
      2.72602      4.82302      7.82718        -0.005309      0.008532      0.002825
      3.16438      5.42036      5.73123         0.002871     -0.009864      0.001223
      3.92532      5.49244      7.80469        -0.015701      0.010924      0.005748
     -2.22914     -6.82098     12.15197         0.001995      0.002040     -0.004596
      6.24433      6.54725     10.60072        -0.000014      0.005860     -0.004916
     -7.13435      6.53883     11.50880        -0.000792      0.007282     -0.006656
      3.40113      6.03002      1.01589        -0.001719     -0.000156      0.001157
      2.97348      8.18305      0.67589         0.000518     -0.003133     -0.001990
      3.18522      6.62747      2.23847        -0.002575     -0.004366     -0.002622
      4.39377      7.96264      8.94819         0.007077      0.008230      0.002941
 -----------------------------------------------------------------------------------
    total drift:                               -0.002001     -0.002548      0.001308


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -781.03798606 eV

  energy  without entropy=     -781.03798606  energy(sigma->0) =     -781.03798606
 


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


    POTLOK:  cpu time    0.6949: real time    0.6957


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


 stress matrix after NEB project (eV)
     -0.44575     -0.24521      0.17589
     -0.24521     -1.60215      0.42279
      0.17589      0.42279     -0.70181
  FORCES: max atom, RMS     0.029516    0.009813
  FORCE total and by dimension    0.113592    0.024069
  Stress total and by dimension    1.948782    1.602155
 writing wavefunctions
     LOOP+:  cpu time   52.9758: real time   53.5158
    4ORBIT:  cpu time    0.0001: real time    0.0005
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.349   0.329   9.278   9.956
  2        0.430   0.316   9.270  10.015
  3        0.351   0.329   9.278   9.958
  4        0.434   0.313   9.273  10.020
  5        0.350   0.332   9.279   9.962
  6        0.427   0.314   9.275  10.016
  7        0.350   0.326   9.280   9.956
  8        0.425   0.311   9.275  10.011
  9        0.357   0.338   9.273   9.968
 10        0.425   0.315   9.274  10.014
 11        0.345   0.328   9.277   9.950
 12        0.423   0.315   9.275  10.013
 13        0.352   0.330   9.276   9.958
 14        0.422   0.416   9.111   9.948
 15        0.350   0.329   9.279   9.957
 16        0.431   0.313   9.274  10.018
 17        0.636   0.044   0.000   0.681
 18        0.631   0.044   0.000   0.676
 19        0.635   0.044   0.000   0.679
 20        0.636   0.046   0.000   0.682
 21        0.634   0.043   0.000   0.677
 22        0.634   0.046   0.000   0.680
 23        0.636   0.045   0.000   0.681
 24        0.632   0.044   0.000   0.676
 25        0.635   0.044   0.000   0.679
 26        0.636   0.046   0.000   0.682
 27        0.634   0.043   0.000   0.677
 28        0.634   0.046   0.000   0.680
 29        0.637   0.044   0.000   0.681
 30        0.631   0.044   0.000   0.676
 31        0.635   0.044   0.000   0.679
 32        0.636   0.046   0.000   0.682
 33        0.634   0.043   0.000   0.677
 34        0.633   0.046   0.000   0.680
 35        0.636   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   0.682
 39        0.634   0.043   0.000   0.677
 40        0.633   0.046   0.000   0.680
 41        0.636   0.044   0.000   0.681
 42        0.631   0.044   0.000   0.676
 43        0.635   0.044   0.000   0.679
 44        0.636   0.046   0.000   0.682
 45        0.634   0.043   0.000   0.677
 46        0.634   0.046   0.000   0.680
 47        0.635   0.046   0.000   0.681
 48        0.633   0.044   0.000   0.677
 49        0.635   0.044   0.000   0.678
 50        0.636   0.046   0.000   0.683
 51        0.634   0.043   0.000   0.677
 52        0.634   0.046   0.000   0.680
 53        0.636   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.676
 55        0.636   0.044   0.000   0.679
 56        0.638   0.046   0.000   0.684
 57        0.629   0.045   0.000   0.674
 58        0.634   0.046   0.000   0.680
 59        0.636   0.045   0.000   0.680
 60        0.632   0.044   0.000   0.676
 61        0.635   0.044   0.000   0.679
 62        0.636   0.046   0.000   0.682
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.628   0.046   0.000   0.674
 66        0.641   0.043   0.000   0.684
 67        0.640   0.043   0.000   0.684
 68        0.640   0.043   0.000   0.683
 69        0.865   1.750   0.000   2.614
 70        0.865   1.755   0.000   2.620
 71        0.840   1.812   0.000   2.652
 72        0.840   1.820   0.000   2.661
 73        0.865   1.749   0.000   2.614
 74        0.865   1.755   0.000   2.620
 75        0.840   1.812   0.000   2.651
 76        0.840   1.820   0.000   2.661
 77        0.865   1.749   0.000   2.613
 78        0.865   1.756   0.000   2.620
 79        0.840   1.812   0.000   2.652
 80        0.840   1.820   0.000   2.660
 81        0.865   1.747   0.000   2.612
 82        0.865   1.755   0.000   2.620
 83        0.840   1.812   0.000   2.652
 84        0.840   1.820   0.000   2.661
 85        0.865   1.749   0.000   2.613
 86        0.865   1.756   0.000   2.620
 87        0.840   1.812   0.000   2.652
 88        0.840   1.821   0.000   2.661
 89        0.864   1.748   0.000   2.612
 90        0.866   1.752   0.000   2.617
 91        0.841   1.814   0.000   2.655
 92        0.840   1.821   0.000   2.661
 93        0.866   1.747   0.000   2.613
 94        0.865   1.756   0.000   2.621
 95        0.840   1.813   0.000   2.653
 96        0.841   1.823   0.000   2.665
 97        0.865   1.749   0.000   2.613
 98        0.865   1.755   0.000   2.620
 99        0.840   1.812   0.000   2.652
100        0.840   1.820   0.000   2.660
101        0.841   1.804   0.000   2.646
102        1.504   2.760   0.035   4.299
103        1.504   2.760   0.034   4.298
104        1.504   2.759   0.036   4.298
105        1.504   2.761   0.032   4.297
106        1.504   2.761   0.035   4.299
107        1.509   2.746   0.037   4.292
108        1.504   2.759   0.034   4.298
109        1.504   2.758   0.035   4.298
110        1.246   2.610   0.000   3.856
111        1.234   2.680   0.000   3.914
112        1.240   2.627   0.000   3.867
113        1.246   2.610   0.000   3.856
114        1.234   2.681   0.000   3.915
115        1.240   2.628   0.000   3.869
116        1.246   2.611   0.000   3.857
117        1.234   2.679   0.000   3.913
118        1.240   2.629   0.000   3.870
119        1.245   2.608   0.000   3.853
120        1.234   2.679   0.000   3.913
121        1.240   2.628   0.000   3.868
122        1.246   2.612   0.000   3.857
123        1.234   2.679   0.000   3.913
124        1.240   2.629   0.000   3.869
125        1.245   2.611   0.000   3.856
126        1.235   2.678   0.000   3.913
127        1.241   2.627   0.000   3.868
128        1.246   2.610   0.000   3.856
129        1.235   2.678   0.000   3.913
130        1.241   2.626   0.000   3.867
131        1.246   2.610   0.000   3.856
132        1.234   2.680   0.000   3.913
133        1.241   2.627   0.000   3.868
134        1.596   3.184   0.000   4.780
------------------------------------------------
tot      110.742 155.057 148.525 414.324
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000   0.000
  2        0.000   0.001   0.014   0.014
  3        0.000  -0.000   0.001   0.001
  4        0.000   0.000   0.004   0.004
  5       -0.000  -0.000   0.010   0.010
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.005   0.005
  8        0.000   0.000   0.002   0.002
  9       -0.000   0.001   0.014   0.014
 10        0.002   0.000   0.005   0.007
 11        0.000  -0.000   0.013   0.013
 12        0.000   0.000   0.003   0.004
 13        0.000   0.000   0.005   0.005
 14       -0.011   0.030   0.492   0.511
 15       -0.000  -0.000   0.001   0.001
 16       -0.000   0.000   0.001   0.001
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000  -0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.000   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.001   0.001   0.000   0.002
 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        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.001   0.006   0.000   0.008
 90        0.001   0.006   0.000   0.007
 91       -0.000  -0.001   0.000  -0.001
 92       -0.000   0.000   0.000   0.000
 93       -0.000  -0.001   0.000  -0.001
 94        0.001   0.002   0.000   0.002
 95       -0.000   0.000   0.000   0.000
 96        0.000   0.002   0.000   0.003
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100       -0.000   0.000   0.000   0.000
101        0.001   0.008   0.000   0.009
102       -0.000  -0.000  -0.000  -0.000
103        0.000   0.002   0.000   0.002
104        0.000   0.001  -0.000   0.001
105        0.002   0.039   0.000   0.041
106        0.000   0.002   0.000   0.002
107        0.001   0.024  -0.000   0.024
108        0.000   0.003   0.000   0.003
109        0.000   0.001   0.000   0.001
110        0.000   0.000   0.000   0.000
111        0.000   0.001   0.000   0.001
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   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.001   0.000   0.002
123        0.000  -0.000   0.000  -0.000
124        0.000   0.000   0.000   0.000
125        0.001  -0.000   0.000   0.001
126        0.000   0.002   0.000   0.002
127        0.010   0.034   0.000   0.044
128        0.000   0.003   0.000   0.003
129        0.009   0.038   0.000   0.047
130        0.000   0.004   0.000   0.004
131       -0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.012   0.888   0.000   0.900
------------------------------------------------
tot        0.033   1.105   0.569   1.708
 

 total amount of memory used by VASP on root node   110500. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4722. kBytes
   fftplans  :      11326. kBytes
   grid      :      38265. kBytes
   one-center:         93. kBytes
   wavefun   :      26094. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      121.544
                            User time (sec):      119.212
                          System time (sec):        2.332
                         Elapsed time (sec):      123.671
  
                   Maximum memory used (kb):      331900.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80468
                          Major page faults:            8
                 Voluntary context switches:        32291
