 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  12:43:11
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (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: Ni  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.806  0.111  0.306-  60 1.96  70 2.04  74 2.04  78 2.36  80 2.36
   2  0.195  0.891  0.695-  61 1.95  75 2.03  71 2.05  81 2.31  79 2.36
   3  0.501  0.194  0.305-  62 1.96  66 2.06  72 2.06  82 2.35  80 2.35
   4  0.502  0.803  0.696-  90 1.74  73 1.98  67 1.98  63 1.99  83 2.47  81 2.47
   5  0.195  0.194  0.389-  64 1.96  76 2.04  69 2.04  78 2.36  82 2.36
   6  0.808  0.805  0.609-  65 1.95  68 2.03  77 2.05  83 2.30  79 2.35
   7  0.644  0.382  0.393-  35 1.09
   8  0.369  0.623  0.612-  36 1.09
   9  0.249  0.108  0.489-  37 1.09
  10  0.750  0.890  0.511-  38 1.09
  11  0.757  0.010  0.120-  39 1.09
  12  0.233  0.987  0.878-  40 1.09
  13  0.356  0.106  0.118-  41 1.09
  14  0.633  0.888  0.877-  42 1.09
  15  0.752  0.011  0.392-  44 1.09
  16  0.250  0.988  0.610-  43 1.09
  17  0.244  0.380  0.489-  45 1.09
  18  0.769  0.622  0.513-  46 1.09
  19  0.283  0.747  0.775-  59 1.10
  20  0.074  0.694  0.752-  59 1.10
  21  0.101  0.787  0.793-  59 1.10
  22  0.178  0.747  0.841-  59 1.10
  23  0.827  0.318  0.396-  66 1.37  35 1.41  33 1.42
  24  0.185  0.685  0.607-  67 1.37  36 1.41  34 1.42
  25  0.570  0.894  0.578-  68 1.37  38 1.41  31 1.42
  26  0.430  0.105  0.422-  69 1.37  37 1.41  32 1.42
  27  0.005  0.077  0.182-  70 1.37  39 1.41  29 1.42
  28  0.986  0.921  0.815-  71 1.37  40 1.40  30 1.42
  29  0.174  0.104  0.182-  72 1.37  41 1.41  27 1.42
  30  0.817  0.894  0.815-  73 1.37  42 1.41  28 1.42
  31  0.430  0.921  0.606-  75 1.37  43 1.41  25 1.42
  32  0.571  0.078  0.395-  74 1.37  44 1.41  26 1.42
  33  0.996  0.318  0.423-  76 1.37  45 1.41  23 1.42
  34  0.016  0.685  0.579-  77 1.37  46 1.40  24 1.42
  35  0.773  0.380  0.413-   7 1.09  47 1.38  23 1.41
  36  0.241  0.623  0.591-   8 1.09  48 1.39  24 1.41
  37  0.358  0.088  0.468-   9 1.09  49 1.38  26 1.41
  38  0.642  0.910  0.533-  10 1.09  50 1.38  25 1.41
  39  0.887  0.031  0.121-  11 1.09  51 1.38  27 1.41
  40  0.103  0.966  0.877-  12 1.09  52 1.38  28 1.40
  41  0.228  0.087  0.120-  13 1.09  53 1.38  29 1.41
  42  0.761  0.910  0.876-  14 1.09  54 1.39  30 1.41
  43  0.358  0.967  0.590-  16 1.09  55 1.38  31 1.41
  44  0.643  0.032  0.412-  15 1.09  56 1.38  32 1.41
  45  0.114  0.379  0.468-  17 1.09  57 1.38  33 1.41
  46  0.899  0.623  0.534-  18 1.09  58 1.38  34 1.40
  47  0.891  0.441  0.457-  85 1.38  35 1.38  57 1.42
  48  0.123  0.563  0.546-  84 1.38  36 1.39  58 1.43
  49  0.430  0.044  0.484-  86 1.38  37 1.38  56 1.42
  50  0.570  0.955  0.517-  87 1.38  38 1.38  55 1.43
  51  0.941  0.015  0.060-  39 1.38  88 1.38  53 1.42
  52  0.047  0.982  0.937-  89 1.38  40 1.38  54 1.43
  53  0.110  0.042  0.059-  89 1.38  41 1.38  51 1.42
  54  0.878  0.954  0.937-  88 1.38  42 1.39  52 1.43
  55  0.430  0.983  0.545-  86 1.38  43 1.38  50 1.43
  56  0.571  0.016  0.456-  87 1.38  44 1.38  49 1.42
  57  0.059  0.440  0.485-  45 1.38  84 1.38  47 1.42
  58  0.954  0.563  0.519-  46 1.38  85 1.38  48 1.43
  59  0.158  0.744  0.790-  21 1.10  22 1.10  20 1.10  19 1.10
  60  0.857  0.212  0.356-  66 1.33  76 1.33   1 1.96
  61  0.151  0.791  0.644-  67 1.32  77 1.33   2 1.95
  62  0.501  0.144  0.356-  74 1.33  69 1.33   3 1.96
  63  0.501  0.855  0.645-  75 1.33  68 1.33   4 1.99
  64  0.144  0.143  0.288-  72 1.33  70 1.33   5 1.96
  65  0.851  0.857  0.709-  73 1.32  71 1.33   6 1.95
  66  0.745  0.250  0.354-  60 1.33  23 1.37   3 2.06
  67  0.265  0.754  0.647-  61 1.32  24 1.37   4 1.98
  68  0.609  0.852  0.604-  63 1.33  25 1.37   6 2.03
  69  0.391  0.147  0.396-  62 1.33  26 1.37   5 2.04
  70  0.993  0.103  0.250-  64 1.33  27 1.37   1 2.04
  71  0.002  0.896  0.748-  65 1.33  28 1.37   2 2.05
  72  0.256  0.146  0.249-  64 1.33  29 1.37   3 2.06
  73  0.738  0.854  0.746-  65 1.32  30 1.37   4 1.98
  74  0.610  0.104  0.353-  62 1.33  32 1.37   1 2.04
  75  0.392  0.896  0.648-  63 1.33  31 1.37   2 2.03
  76  0.008  0.250  0.397-  60 1.33  33 1.37   5 2.04
  77  0.001  0.752  0.605-  61 1.33  34 1.37   6 2.05
  78  0.000  0.109  0.391-   5 2.36   1 2.36
  79  0.001  0.892  0.609-   6 2.35   2 2.36
  80  0.609  0.109  0.218-   3 2.35   1 2.36
  81  0.393  0.900  0.783-   2 2.31   4 2.47
  82  0.392  0.282  0.390-   3 2.35   5 2.36
  83  0.611  0.717  0.600-   6 2.30   4 2.47
  84  0.175  0.501  0.529-  48 1.38  57 1.38
  85  0.838  0.502  0.475-  58 1.38  47 1.38
  86  0.360  0.027  0.528-  55 1.38  49 1.38
  87  0.640  0.972  0.473-  50 1.38  56 1.38
  88  0.826  0.971  0.999-  54 1.38  51 1.38
  89  0.162  0.025  0.998-  52 1.38  53 1.38
  90  0.506  0.758  0.740-   4 1.74
 

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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031113  0.003738  0.006442      2.000000
  0.062226  0.007477  0.012883      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    260
   number of dos      NEDOS =    301   number of ions     NIONS =     90
   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=  15931
   dimension x,y,z NGX =    60 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   120 NGYF=  336 NGZF=  336
   support grid    NGXF=   120 NGYF=  336 NGZF=  336
   ions per type =               6  16  37  18   6   7
 NGX,Y,Z   is equivalent  to a cutoff of  12.41, 12.39, 12.39 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.83, 24.78, 24.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  168 NGZ =  168
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  N Cl  O                       

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  14.94 41.91 41.93*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=  -0.148E-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 =  58.69  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     398.0000    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 =  0.96E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      38.76       261.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.793979  1.500402  8.577145  0.630402
  Thomas-Fermi vector in A             =   1.900021
 
 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           61
 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 :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors
     8.035220000 22.539100000 22.550600000     0.127968263  0.051570300  0.051539583


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03111302  0.00373843  0.00644175       0.500
   0.06222605  0.00747685  0.01288350       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.80593769  0.11120470  0.30568178
   0.19510836  0.89126590  0.69534113
   0.50050835  0.19445250  0.30530606
   0.50182902  0.80348614  0.69631214
   0.19501770  0.19424578  0.38858681
   0.80764692  0.80507818  0.60897213
   0.64445979  0.38222572  0.39342998
   0.36861853  0.62258799  0.61163209
   0.24883807  0.10828590  0.48898746
   0.75027819  0.88987293  0.51118195
   0.75671882  0.01043998  0.11989292
   0.23342766  0.98718927  0.87846281
   0.35628062  0.10632283  0.11766951
   0.63263201  0.88845168  0.87703723
   0.75178741  0.01094754  0.39180752
   0.24997683  0.98845882  0.60995963
   0.24397178  0.38016566  0.48930082
   0.76862799  0.62213807  0.51333579
   0.28265765  0.74689449  0.77487238
   0.07407132  0.69448215  0.75219032
   0.10056668  0.78650403  0.79313337
   0.17826162  0.74744687  0.84096622
   0.82706136  0.31796222  0.39572607
   0.18547833  0.68538464  0.60656368
   0.57023497  0.89354034  0.57823392
   0.42979343  0.10502597  0.42238183
   0.00523756  0.07670896  0.18235735
   0.98596392  0.92113259  0.81511448
   0.17376550  0.10395368  0.18196153
   0.81665829  0.89377672  0.81466145
   0.43018570  0.92137121  0.60612972
   0.57102239  0.07760945  0.39499266
   0.99557904  0.31757448  0.42293743
   0.01627390  0.68511186  0.57938892
   0.77295158  0.38025171  0.41292638
   0.24062600  0.62343187  0.59050549
   0.35763987  0.08841687  0.46771089
   0.64200873  0.90996988  0.53273323
   0.88666092  0.03136764  0.12069746
   0.10324188  0.96595458  0.87701043
   0.22780778  0.08685717  0.11971614
   0.76086127  0.90965534  0.87645999
   0.35822596  0.96692865  0.58979579
   0.64299223  0.03227530  0.41162603
   0.11402944  0.37925841  0.46833555
   0.89863355  0.62331078  0.53443352
   0.89066069  0.44053888  0.45748286
   0.12317253  0.56280383  0.54632319
   0.42985387  0.04396459  0.48386958
   0.57031476  0.95472238  0.51695645
   0.94125531  0.01483434  0.05973541
   0.04699069  0.98159353  0.93732256
   0.10996756  0.04244143  0.05949163
   0.87787237  0.95380085  0.93719475
   0.42985148  0.98285350  0.54511252
   0.57057172  0.01613163  0.45604027
   0.05930361  0.44023391  0.48502098
   0.95419048  0.56280853  0.51859901
   0.15841061  0.74379518  0.79029044
   0.85732923  0.21235416  0.35618027
   0.15125197  0.79082915  0.64440147
   0.50053044  0.14400828  0.35595091
   0.50070054  0.85472613  0.64503540
   0.14365022  0.14343469  0.28750532
   0.85127030  0.85657391  0.70935938
   0.74517654  0.25036009  0.35368060
   0.26472671  0.75353621  0.64673879
   0.60943395  0.85186954  0.60404700
   0.39057910  0.14676209  0.39639712
   0.99294502  0.10297471  0.25016077
   0.00151560  0.89623034  0.74786512
   0.25577491  0.14594690  0.24949487
   0.73775713  0.85386490  0.74646582
   0.61040874  0.10355417  0.35324818
   0.39168357  0.89561342  0.64792368
   0.00795998  0.24974880  0.39664502
   0.00106661  0.75246253  0.60464435
   0.00045982  0.10885481  0.39114833
   0.00137581  0.89180939  0.60854023
   0.60916519  0.10920049  0.21805212
   0.39310715  0.89989395  0.78342434
   0.39171448  0.28184209  0.39035049
   0.61090126  0.71667246  0.60023204
   0.17465722  0.50126183  0.52947696
   0.83844656  0.50194976  0.47487180
   0.35983252  0.02715452  0.52830237
   0.64049945  0.97166514  0.47278754
   0.82596886  0.97052882  0.99864230
   0.16235122  0.02533484  0.99819854
   0.50566458  0.75786034  0.74019087
 
 position of ions in cartesian coordinates  (Angst):
   5.35941000 -0.92796000  5.93101000
  -2.68826000 12.17325000 13.49140000
   2.68238000  0.93917000  5.92372000
   0.00974000 10.19805000 13.51024000
   0.00554000  0.00374000  7.53958000
   2.69634000 11.20985000 11.81562000
   3.09850000  4.15625000  7.63355000
  -0.34777000  7.09633000 11.86723000
   0.40064000 -3.04203000  9.48761000
   2.26888000 14.20037000  9.91824000
   5.73171000 -1.10638000  2.32623000
  -3.12799000 12.27314000 17.04443000
   2.26223000  1.06415000  2.28309000
   0.34901000 10.07951000 17.01677000
   4.96356000 -4.13413000  7.60207000
  -2.28039000 15.30253000 11.83478000
  -0.37035000  3.03863000  9.49369000
   3.13047000  8.18489000  9.96003000
  -1.80927000  8.05359000 15.03451000
  -3.28372000  7.13421000 14.59442000
  -3.42775000  8.73588000 15.38882000
  -2.82635000  7.32724000 16.31690000
   4.73240000  2.69249000  7.67810000
  -1.97464000  8.55825000 11.76889000
   0.63302000 13.53302000 11.21922000
   2.04154000 -2.37055000  8.19529000
  -0.65184000 -0.32155000  3.53820000
   3.26583000 11.50294000 15.81531000
   0.63012000  0.29256000  3.53052000
   1.98019000 10.89583000 15.80652000
  -0.64174000 13.84404000 11.76047000
   3.32331000 -2.67796000  7.66387000
   6.01475000  2.37968000  8.20607000
  -3.26083000  8.85587000 11.24163000
   4.08413000  3.89417000  8.01183000
  -1.32199000  7.35134000 11.45732000
   1.38521000 -3.24886000  9.07479000
   1.28724000 14.40923000 10.33639000
   6.71740000 -0.64705000  2.34184000
  -4.11308000 11.81418000 17.01625000
   1.27679000  0.60567000  2.32280000
   1.32389000 10.56046000 17.00557000
  -1.29877000 15.04609000 11.44355000
   3.97902000 -3.87836000  7.98660000
  -1.35596000  3.25265000  9.08691000
   4.11552000  7.97533000 10.36938000
   4.74869000  4.74529000  8.87634000
  -1.98458000  6.48841000 10.60007000
   2.04178000 -4.42422000  9.38831000
   0.63302000 15.58704000 10.03028000
   7.36356000 -0.33568000  1.15902000
  -4.76841000 11.49006000 18.18646000
   0.61040000  0.28484000  1.15429000
   1.98298000 10.86954000 18.18398000
  -0.64657000 15.90187000 10.57658000
   3.32174000 -4.73603000  8.84835000
  -2.00427000  4.43068000  9.41065000
   4.76696000  6.79838000 10.06215000
  -2.84052000  7.81191000 15.33366000
   5.36533000  0.77117000  6.91081000
  -2.63437000 10.49500000 12.50304000
   2.68276000 -0.75572000  6.90636000
   0.00002000 11.91781000 12.51534000
  -0.00027000 -0.00356000  5.57834000
   2.63994000 11.24023000 13.76339000
   4.36865000  1.64961000  6.86231000
  -1.62855000  9.63433000 12.54839000
   0.99101000 12.31200000 11.72006000
   1.68371000 -1.14615000  7.69112000
   7.03266000 -0.49159000  4.85376000
  -4.39763000 11.69730000 14.51050000
   0.99557000  0.47749000  4.84084000
   1.63589000 10.76488000 14.48335000
   3.68166000 -1.63080000  6.85392000
  -0.99362000 12.80051000 12.57138000
  -1.66830000  1.15573000  7.69593000
  -3.63166000 10.08078000 11.73165000
  -1.33502000 -1.93578000  7.58928000
  -4.01428000 13.15556000 11.80724000
   4.01803000  0.00660000  4.23077000
  -1.35605000 11.38185000 15.20044000
   1.34579000  1.94427000  7.57380000
   1.37653000  9.32918000 11.64604000
  -1.36036000  5.29950000 10.27321000
   4.11751000  5.92520000  9.21373000
   1.40552000 -5.29701000 10.25042000
   1.26953000 16.45985000  9.17329000
   1.35662000 10.55710000 19.37622000
  -1.43300000-10.58962000 19.36761000
   0.04590000  8.68661000 14.36160000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   93765
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   93930
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   94010

 maximum and minimum number of plane-waves per node :      9403     9344

 maximum number of plane-waves:     94010
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   41   IZMAX=   41
   IXMIN=  -15   IYMIN=  -41   IZMIN=  -41

 NGX is ok and might be reduce to  60
 NGY is ok and might be reduce to 166
 NGZ is ok and might be reduce to 166

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   190119. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37941. kBytes
   fftplans  :      11841. kBytes
   grid      :      38997. kBytes
   one-center:        279. kBytes
   wavefun   :      71061. kBytes
 
     INWAV:  cpu time    7.1810: real time    7.1945
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 83   NGZ = 83
  (NGX  =120   NGY  =336   NGZ  =336)
  gives a total of 199781 points

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


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


 Maximum index for augmentation-charges          730 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.117
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0054: real time    0.0075


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


    POTLOK:  cpu time    0.5109: real time    0.5129
    SETDIJ:  cpu time    0.0294: real time    0.0354
    TRIAL :  cpu time    8.4845: real time    8.5240
    CORREC:  cpu time    2.7704: real time    2.7737
    CHARGE:  cpu time    0.5986: real time    0.5986
    --------------------------------------------
      LOOP:  cpu time   12.4163: real time   12.4672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6266187E+03  (-0.6520426E-08)
 number of electron     398.0000007 magnetization      12.0000002
 augmentation part       43.5030055 magnetization       7.2006984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.43138988
  Ewald energy   TEWEN  =     46901.23887419
  -Hartree energ DENC   =    -66660.24784655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1424.31425614
  PAW double counting   =     37969.42844208   -38451.17050968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4376.43591856
  atomic energy  EATOM  =     22356.82259641
  ---------------------------------------------------
  free energy    TOTEN  =      -626.61871609 eV

  energy without entropy =     -626.61871609  energy(sigma->0) =     -626.61871609


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




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


    POTLOK:  cpu time    0.5099: real time    0.5101
    SETDIJ:  cpu time    0.0174: real time    0.0174
    TRIAL :  cpu time    8.4822: real time    8.4850
    CORREC:  cpu time    2.7825: real time    2.7834
    CHARGE:  cpu time    0.5938: real time    0.5940
    --------------------------------------------
      LOOP:  cpu time   12.3863: real time   12.3910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8403731E-09  (-0.4921966E-08)
 number of electron     398.0000007 magnetization      12.0000002
 augmentation part       43.5030093 magnetization       7.2006924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.43138988
  Ewald energy   TEWEN  =     46901.23887419
  -Hartree energ DENC   =    -66660.24782029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1424.31425553
  PAW double counting   =     37969.43234608   -38451.17435245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4376.43600544
  atomic energy  EATOM  =     22356.82259641
  ---------------------------------------------------
  free energy    TOTEN  =      -626.61871608 eV

  energy without entropy =     -626.61871608  energy(sigma->0) =     -626.61871608


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


  average scaling for gradient   1.0623


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -94.8713       2 -95.0461       3 -94.8709       4 -95.8395       5 -94.8713
       6 -95.0478       7 -40.8485       8 -40.6933       9 -40.8984      10 -40.9658
      11 -40.8435      12 -40.8783      13 -40.8526      14 -40.7054      15 -40.8984
      16 -40.9621      17 -40.8416      18 -40.8709      19 -39.0594      20 -39.2365
      21 -39.2424      22 -39.2356      23 -58.3063      24 -58.4332      25 -58.4388
      26 -58.3447      27 -58.3095      28 -58.3990      29 -58.3075      30 -58.4500
      31 -58.4408      32 -58.3445      33 -58.3068      34 -58.3844      35 -57.5537
      36 -57.5374      37 -57.6058      38 -57.6603      39 -57.5605      40 -57.5627
      41 -57.5539      42 -57.5496      43 -57.6619      44 -57.6041      45 -57.5549
      46 -57.5552      47 -59.1471      48 -59.1619      49 -59.2028      50 -59.2618
      51 -59.1509      52 -59.1716      53 -59.1483      54 -59.1708      55 -59.2624
      56 -59.2017      57 -59.1455      58 -59.1637      59 -55.5937      60 -74.0213
      61 -74.2200      62 -74.0514      63 -74.2341      64 -74.0228      65 -74.2323
      66 -73.1818      67 -73.6127      68 -73.3632      69 -73.2216      70 -73.1979
      71 -73.3406      72 -73.1829      73 -73.6361      74 -73.2218      75 -73.3695
      76 -73.1960      77 -73.3299      78 -98.0898      79 -98.2334      80 -98.0921
      81 -98.1802      82 -98.0918      83 -98.1945      84 -80.5861      85 -80.6150
      86 -80.6887      87 -80.6894      88 -80.5906      89 -80.6209      90 -78.1626
 
 
 
 E-fermi :  -3.1874     XC(G=0):  -3.1757     alpha+bet : -2.4198


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6223      1.00000
      2     -26.5300      1.00000
      3     -26.5244      1.00000
      4     -26.4305      1.00000
      5     -26.3385      1.00000
      6     -26.2543      1.00000
      7     -26.1987      1.00000
      8     -26.1045      1.00000
      9     -26.0802      1.00000
     10     -25.7469      1.00000
     11     -25.6486      1.00000
     12     -25.6443      1.00000
     13     -21.2156      1.00000
     14     -21.1338      1.00000
     15     -21.0137      1.00000
     16     -20.9700      1.00000
     17     -20.9378      1.00000
     18     -20.8475      1.00000
     19     -20.7427      1.00000
     20     -20.5891      1.00000
     21     -20.5210      1.00000
     22     -20.5097      1.00000
     23     -20.0054      1.00000
     24     -19.9505      1.00000
     25     -19.9341      1.00000
     26     -18.4961      1.00000
     27     -18.4379      1.00000
     28     -18.4238      1.00000
     29     -18.0550      1.00000
     30     -17.9901      1.00000
     31     -17.9727      1.00000
     32     -17.9571      1.00000
     33     -17.8772      1.00000
     34     -17.8455      1.00000
     35     -17.8355      1.00000
     36     -17.7477      1.00000
     37     -17.7471      1.00000
     38     -17.4674      1.00000
     39     -17.3865      1.00000
     40     -17.3733      1.00000
     41     -17.0848      1.00000
     42     -17.0218      1.00000
     43     -17.0072      1.00000
     44     -15.2650      1.00000
     45     -15.2379      1.00000
     46     -15.2108      1.00000
     47     -15.1795      1.00000
     48     -15.1729      1.00000
     49     -15.1516      1.00000
     50     -14.9257      1.00000
     51     -14.8497      1.00000
     52     -14.8425      1.00000
     53     -14.5726      1.00000
     54     -13.8505      1.00000
     55     -13.8306      1.00000
     56     -13.6867      1.00000
     57     -13.5592      1.00000
     58     -13.4906      1.00000
     59     -13.4642      1.00000
     60     -13.3199      1.00000
     61     -13.2879      1.00000
     62     -13.2751      1.00000
     63     -12.8177      1.00000
     64     -12.7914      1.00000
     65     -12.6638      1.00000
     66     -12.5857      1.00000
     67     -12.4915      1.00000
     68     -12.4553      1.00000
     69     -12.1539      1.00000
     70     -11.8366      1.00000
     71     -11.8159      1.00000
     72     -11.2978      1.00000
     73     -10.9254      1.00000
     74     -10.9175      1.00000
     75     -10.7059      1.00000
     76     -10.6683      1.00000
     77     -10.6325      1.00000
     78     -10.5429      1.00000
     79     -10.5163      1.00000
     80     -10.3870      1.00000
     81     -10.3229      1.00000
     82     -10.2846      1.00000
     83     -10.2802      1.00000
     84     -10.2425      1.00000
     85     -10.1937      1.00000
     86     -10.1327      1.00000
     87     -10.0910      1.00000
     88     -10.0807      1.00000
     89      -9.8449      1.00000
     90      -9.6768      1.00000
     91      -9.5857      1.00000
     92      -9.5557      1.00000
     93      -9.5527      1.00000
     94      -9.5500      1.00000
     95      -9.4720      1.00000
     96      -9.4584      1.00000
     97      -9.3958      1.00000
     98      -9.3566      1.00000
     99      -9.0078      1.00000
    100      -8.9656      1.00000
    101      -8.9231      1.00000
    102      -8.8784      1.00000
    103      -8.8089      1.00000
    104      -8.7665      1.00000
    105      -8.6812      1.00000
    106      -8.6073      1.00000
    107      -8.5934      1.00000
    108      -8.5877      1.00000
    109      -8.5833      1.00000
    110      -8.5475      1.00000
    111      -8.5162      1.00000
    112      -8.4589      1.00000
    113      -8.4354      1.00000
    114      -8.4309      1.00000
    115      -8.4289      1.00000
    116      -8.2324      1.00000
    117      -8.2221      1.00000
    118      -7.9808      1.00000
    119      -7.9511      1.00000
    120      -7.9076      1.00000
    121      -7.8516      1.00000
    122      -7.7806      1.00000
    123      -7.7651      1.00000
    124      -7.6934      1.00000
    125      -7.6487      1.00000
    126      -7.6229      1.00000
    127      -7.6183      1.00000
    128      -7.5950      1.00000
    129      -7.5124      1.00000
    130      -7.4811      1.00000
    131      -7.3557      1.00000
    132      -7.2542      1.00000
    133      -7.2188      1.00000
    134      -7.1256      1.00000
    135      -7.0624      1.00000
    136      -7.0543      1.00000
    137      -7.0233      1.00000
    138      -6.9814      1.00000
    139      -6.9600      1.00000
    140      -6.9031      1.00000
    141      -6.8076      1.00000
    142      -6.7879      1.00000
    143      -6.7600      1.00000
    144      -6.6717      1.00000
    145      -6.6596      1.00000
    146      -6.6192      1.00000
    147      -6.5901      1.00000
    148      -6.5850      1.00000
    149      -6.5774      1.00000
    150      -6.5206      1.00000
    151      -6.4640      1.00000
    152      -6.4488      1.00000
    153      -6.3830      1.00000
    154      -6.3379      1.00000
    155      -6.2626      1.00000
    156      -6.2505      1.00000
    157      -6.2194      1.00000
    158      -6.2096      1.00000
    159      -5.9646      1.00000
    160      -5.8424      1.00000
    161      -5.8152      1.00000
    162      -5.8028      1.00000
    163      -5.7616      1.00000
    164      -5.6618      1.00000
    165      -5.6225      1.00000
    166      -5.5669      1.00000
    167      -5.5197      1.00000
    168      -5.4819      1.00000
    169      -5.4124      1.00000
    170      -5.3869      1.00000
    171      -5.3527      1.00000
    172      -5.3475      1.00000
    173      -5.3341      1.00000
    174      -5.1943      1.00000
    175      -4.9820      1.00000
    176      -4.9724      1.00000
    177      -4.9169      1.00000
    178      -4.8380      1.00000
    179      -4.8190      1.00000
    180      -4.7958      1.00000
    181      -4.7606      1.00000
    182      -4.7542      1.00000
    183      -4.7490      1.00000
    184      -4.6854      1.00000
    185      -4.6049      1.00000
    186      -4.5943      1.00000
    187      -4.5322      1.00000
    188      -4.5236      1.00000
    189      -4.4101      1.00000
    190      -4.3819      1.00000
    191      -4.3777      1.00000
    192      -4.1638      1.00000
    193      -4.0300      1.00000
    194      -3.9440      1.00000
    195      -3.8818      1.00000
    196      -3.8355      1.00000
    197      -3.8243      1.00000
    198      -3.5825      1.00000
    199      -3.5754      1.00000
    200      -3.5384      1.00000
    201      -3.5159      1.00000
    202      -3.4886      1.00000
    203      -3.4499      1.00000
    204      -3.3966      1.00000
    205      -3.3929      1.00000
    206      -2.6092      0.00000
    207      -0.9519      0.00000
    208      -0.7822      0.00000
    209      -0.7602      0.00000
    210      -0.7591      0.00000
    211      -0.6235      0.00000
    212      -0.5998      0.00000
    213       0.4589      0.00000
    214       0.5153      0.00000
    215       0.5372      0.00000
    216       0.7552      0.00000
    217       0.8006      0.00000
    218       0.8078      0.00000
    219       0.8754      0.00000
    220       0.8983      0.00000
    221       0.9158      0.00000
    222       0.9656      0.00000
    223       1.1619      0.00000
    224       1.2717      0.00000
    225       1.3061      0.00000
    226       1.4142      0.00000
    227       1.6404      0.00000
    228       1.6700      0.00000
    229       1.6909      0.00000
    230       1.7396      0.00000
    231       1.7496      0.00000
    232       1.8729      0.00000
    233       1.9530      0.00000
    234       2.1276      0.00000
    235       2.1778      0.00000
    236       2.2177      0.00000
    237       2.2589      0.00000
    238       2.2678      0.00000
    239       2.3614      0.00000
    240       2.4272      0.00000
    241       2.5138      0.00000
    242       2.5383      0.00000
    243       2.7915      0.00000
    244       2.8168      0.00000
    245       2.8886      0.00000
    246       2.9479      0.00000
    247       2.9530      0.00000
    248       3.0174      0.00000
    249       3.0560      0.00000
    250       3.0654      0.00000
    251       3.1031      0.00000
    252       3.1110      0.00000
    253       3.1288      0.00000
    254       3.3050      0.00000
    255       3.3191      0.00000
    256       3.4175      0.00000
    257       3.4874      0.00000
    258       3.5178      0.00000
    259       3.6296      0.00000
    260       3.6665      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6223      1.00000
      2     -26.5300      1.00000
      3     -26.5244      1.00000
      4     -26.4198      1.00000
      5     -26.3531      1.00000
      6     -26.2508      1.00000
      7     -26.1895      1.00000
      8     -26.1227      1.00000
      9     -26.0714      1.00000
     10     -25.7469      1.00000
     11     -25.6487      1.00000
     12     -25.6444      1.00000
     13     -21.2036      1.00000
     14     -21.1256      1.00000
     15     -21.0436      1.00000
     16     -20.9636      1.00000
     17     -20.9291      1.00000
     18     -20.8687      1.00000
     19     -20.7388      1.00000
     20     -20.5879      1.00000
     21     -20.5210      1.00000
     22     -20.5084      1.00000
     23     -20.0014      1.00000
     24     -19.9524      1.00000
     25     -19.9323      1.00000
     26     -18.4874      1.00000
     27     -18.4453      1.00000
     28     -18.4146      1.00000
     29     -18.0657      1.00000
     30     -17.9948      1.00000
     31     -17.9739      1.00000
     32     -17.9499      1.00000
     33     -17.8574      1.00000
     34     -17.8480      1.00000
     35     -17.8260      1.00000
     36     -17.7661      1.00000
     37     -17.7317      1.00000
     38     -17.4591      1.00000
     39     -17.4021      1.00000
     40     -17.3856      1.00000
     41     -17.0740      1.00000
     42     -17.0098      1.00000
     43     -17.0034      1.00000
     44     -15.2667      1.00000
     45     -15.2430      1.00000
     46     -15.2100      1.00000
     47     -15.1772      1.00000
     48     -15.1626      1.00000
     49     -15.1482      1.00000
     50     -14.9272      1.00000
     51     -14.8516      1.00000
     52     -14.8422      1.00000
     53     -14.5728      1.00000
     54     -13.8399      1.00000
     55     -13.8200      1.00000
     56     -13.7127      1.00000
     57     -13.5777      1.00000
     58     -13.5088      1.00000
     59     -13.4866      1.00000
     60     -13.3355      1.00000
     61     -13.3239      1.00000
     62     -13.2715      1.00000
     63     -12.8022      1.00000
     64     -12.7881      1.00000
     65     -12.6875      1.00000
     66     -12.5620      1.00000
     67     -12.5030      1.00000
     68     -12.4782      1.00000
     69     -12.1038      1.00000
     70     -11.8897      1.00000
     71     -11.8495      1.00000
     72     -11.2313      1.00000
     73     -10.9518      1.00000
     74     -10.9304      1.00000
     75     -10.7683      1.00000
     76     -10.6324      1.00000
     77     -10.5836      1.00000
     78     -10.5515      1.00000
     79     -10.4704      1.00000
     80     -10.3912      1.00000
     81     -10.3327      1.00000
     82     -10.3240      1.00000
     83     -10.2643      1.00000
     84     -10.2380      1.00000
     85     -10.1963      1.00000
     86     -10.1514      1.00000
     87     -10.0798      1.00000
     88     -10.0457      1.00000
     89      -9.8742      1.00000
     90      -9.6628      1.00000
     91      -9.5549      1.00000
     92      -9.5488      1.00000
     93      -9.5431      1.00000
     94      -9.5167      1.00000
     95      -9.4593      1.00000
     96      -9.4485      1.00000
     97      -9.3883      1.00000
     98      -9.3350      1.00000
     99      -9.0004      1.00000
    100      -8.9595      1.00000
    101      -8.9542      1.00000
    102      -8.9221      1.00000
    103      -8.8131      1.00000
    104      -8.7108      1.00000
    105      -8.6830      1.00000
    106      -8.6447      1.00000
    107      -8.6144      1.00000
    108      -8.5875      1.00000
    109      -8.5825      1.00000
    110      -8.5388      1.00000
    111      -8.4582      1.00000
    112      -8.4494      1.00000
    113      -8.4325      1.00000
    114      -8.3903      1.00000
    115      -8.3530      1.00000
    116      -8.2026      1.00000
    117      -8.1409      1.00000
    118      -8.0090      1.00000
    119      -7.9622      1.00000
    120      -7.8820      1.00000
    121      -7.8527      1.00000
    122      -7.8302      1.00000
    123      -7.7507      1.00000
    124      -7.7370      1.00000
    125      -7.6931      1.00000
    126      -7.6442      1.00000
    127      -7.6125      1.00000
    128      -7.6035      1.00000
    129      -7.5134      1.00000
    130      -7.4093      1.00000
    131      -7.3064      1.00000
    132      -7.2338      1.00000
    133      -7.2162      1.00000
    134      -7.1363      1.00000
    135      -7.1264      1.00000
    136      -7.0501      1.00000
    137      -7.0375      1.00000
    138      -7.0076      1.00000
    139      -6.9755      1.00000
    140      -6.9449      1.00000
    141      -6.8952      1.00000
    142      -6.8636      1.00000
    143      -6.8340      1.00000
    144      -6.8286      1.00000
    145      -6.7296      1.00000
    146      -6.6876      1.00000
    147      -6.6446      1.00000
    148      -6.5437      1.00000
    149      -6.5211      1.00000
    150      -6.4635      1.00000
    151      -6.4518      1.00000
    152      -6.4129      1.00000
    153      -6.3223      1.00000
    154      -6.2854      1.00000
    155      -6.2480      1.00000
    156      -6.1996      1.00000
    157      -6.1819      1.00000
    158      -6.1527      1.00000
    159      -5.9502      1.00000
    160      -5.9015      1.00000
    161      -5.7913      1.00000
    162      -5.7449      1.00000
    163      -5.6992      1.00000
    164      -5.6111      1.00000
    165      -5.5934      1.00000
    166      -5.5480      1.00000
    167      -5.5176      1.00000
    168      -5.4804      1.00000
    169      -5.4571      1.00000
    170      -5.4158      1.00000
    171      -5.3844      1.00000
    172      -5.3223      1.00000
    173      -5.1984      1.00000
    174      -5.1707      1.00000
    175      -4.9829      1.00000
    176      -4.9693      1.00000
    177      -4.8992      1.00000
    178      -4.8923      1.00000
    179      -4.8610      1.00000
    180      -4.8472      1.00000
    181      -4.8182      1.00000
    182      -4.7741      1.00000
    183      -4.7166      1.00000
    184      -4.6980      1.00000
    185      -4.6498      1.00000
    186      -4.6269      1.00000
    187      -4.6028      1.00000
    188      -4.4578      1.00000
    189      -4.4036      1.00000
    190      -4.3847      1.00000
    191      -4.3685      1.00000
    192      -4.1704      1.00000
    193      -4.0063      1.00000
    194      -3.9267      1.00000
    195      -3.8859      1.00000
    196      -3.8370      1.00000
    197      -3.8144      1.00000
    198      -3.6200      1.00000
    199      -3.5811      1.00000
    200      -3.5498      1.00000
    201      -3.5271      1.00000
    202      -3.5139      1.00000
    203      -3.4883      1.00000
    204      -3.4555      1.00000
    205      -3.3775      1.00000
    206      -2.5901      0.00000
    207      -0.9212      0.00000
    208      -0.8016      0.00000
    209      -0.7687      0.00000
    210      -0.7139      0.00000
    211      -0.6315      0.00000
    212      -0.5965      0.00000
    213       0.4589      0.00000
    214       0.5065      0.00000
    215       0.5266      0.00000
    216       0.6915      0.00000
    217       0.7489      0.00000
    218       0.7756      0.00000
    219       0.8494      0.00000
    220       0.8951      0.00000
    221       0.9403      0.00000
    222       1.1032      0.00000
    223       1.2580      0.00000
    224       1.3299      0.00000
    225       1.4085      0.00000
    226       1.4914      0.00000
    227       1.6794      0.00000
    228       1.7041      0.00000
    229       1.7340      0.00000
    230       1.7522      0.00000
    231       1.7753      0.00000
    232       1.8288      0.00000
    233       1.9561      0.00000
    234       2.1529      0.00000
    235       2.1745      0.00000
    236       2.1997      0.00000
    237       2.2421      0.00000
    238       2.2944      0.00000
    239       2.3918      0.00000
    240       2.4434      0.00000
    241       2.4880      0.00000
    242       2.5319      0.00000
    243       2.5566      0.00000
    244       2.7139      0.00000
    245       2.7716      0.00000
    246       2.8783      0.00000
    247       2.9020      0.00000
    248       2.9498      0.00000
    249       3.0081      0.00000
    250       3.0249      0.00000
    251       3.0418      0.00000
    252       3.1015      0.00000
    253       3.1229      0.00000
    254       3.1588      0.00000
    255       3.2073      0.00000
    256       3.2490      0.00000
    257       3.3702      0.00000
    258       3.4569      0.00000
    259       3.4802      0.00000
    260       3.6229      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6223      1.00000
      2     -26.5299      1.00000
      3     -26.5243      1.00000
      4     -26.4010      1.00000
      5     -26.3753      1.00000
      6     -26.2478      1.00000
      7     -26.1747      1.00000
      8     -26.1428      1.00000
      9     -26.0664      1.00000
     10     -25.7470      1.00000
     11     -25.6487      1.00000
     12     -25.6444      1.00000
     13     -21.1816      1.00000
     14     -21.1248      1.00000
     15     -21.0751      1.00000
     16     -20.9507      1.00000
     17     -20.9126      1.00000
     18     -20.9043      1.00000
     19     -20.7358      1.00000
     20     -20.5868      1.00000
     21     -20.5208      1.00000
     22     -20.5072      1.00000
     23     -19.9969      1.00000
     24     -19.9548      1.00000
     25     -19.9304      1.00000
     26     -18.4708      1.00000
     27     -18.4605      1.00000
     28     -18.4051      1.00000
     29     -18.0747      1.00000
     30     -18.0095      1.00000
     31     -17.9712      1.00000
     32     -17.9347      1.00000
     33     -17.8632      1.00000
     34     -17.8226      1.00000
     35     -17.8035      1.00000
     36     -17.7946      1.00000
     37     -17.7256      1.00000
     38     -17.4480      1.00000
     39     -17.4178      1.00000
     40     -17.3989      1.00000
     41     -17.0640      1.00000
     42     -17.0069      1.00000
     43     -16.9911      1.00000
     44     -15.2662      1.00000
     45     -15.2537      1.00000
     46     -15.2023      1.00000
     47     -15.1764      1.00000
     48     -15.1533      1.00000
     49     -15.1451      1.00000
     50     -14.9288      1.00000
     51     -14.8538      1.00000
     52     -14.8418      1.00000
     53     -14.5729      1.00000
     54     -13.8292      1.00000
     55     -13.7960      1.00000
     56     -13.7509      1.00000
     57     -13.6009      1.00000
     58     -13.5302      1.00000
     59     -13.4973      1.00000
     60     -13.3733      1.00000
     61     -13.3483      1.00000
     62     -13.2589      1.00000
     63     -12.7858      1.00000
     64     -12.7774      1.00000
     65     -12.7160      1.00000
     66     -12.5559      1.00000
     67     -12.5373      1.00000
     68     -12.4608      1.00000
     69     -12.0049      1.00000
     70     -11.9925      1.00000
     71     -11.8833      1.00000
     72     -11.1146      1.00000
     73     -11.0398      1.00000
     74     -10.9267      1.00000
     75     -10.8121      1.00000
     76     -10.6159      1.00000
     77     -10.5308      1.00000
     78     -10.5143      1.00000
     79     -10.4803      1.00000
     80     -10.3951      1.00000
     81     -10.3654      1.00000
     82     -10.3055      1.00000
     83     -10.2652      1.00000
     84     -10.2346      1.00000
     85     -10.2136      1.00000
     86     -10.1945      1.00000
     87     -10.0395      1.00000
     88      -9.9903      1.00000
     89      -9.9335      1.00000
     90      -9.6535      1.00000
     91      -9.5473      1.00000
     92      -9.5426      1.00000
     93      -9.5231      1.00000
     94      -9.4938      1.00000
     95      -9.4711      1.00000
     96      -9.4350      1.00000
     97      -9.4212      1.00000
     98      -9.3562      1.00000
     99      -8.9954      1.00000
    100      -8.9573      1.00000
    101      -8.9286      1.00000
    102      -8.8124      1.00000
    103      -8.7040      1.00000
    104      -8.6823      1.00000
    105      -8.6533      1.00000
    106      -8.6168      1.00000
    107      -8.5878      1.00000
    108      -8.5837      1.00000
    109      -8.5521      1.00000
    110      -8.5135      1.00000
    111      -8.4813      1.00000
    112      -8.4449      1.00000
    113      -8.4405      1.00000
    114      -8.4078      1.00000
    115      -8.3630      1.00000
    116      -8.2872      1.00000
    117      -8.2614      1.00000
    118      -7.9491      1.00000
    119      -7.9239      1.00000
    120      -7.8592      1.00000
    121      -7.8468      1.00000
    122      -7.8195      1.00000
    123      -7.7714      1.00000
    124      -7.7365      1.00000
    125      -7.7075      1.00000
    126      -7.6730      1.00000
    127      -7.5991      1.00000
    128      -7.5417      1.00000
    129      -7.5396      1.00000
    130      -7.3872      1.00000
    131      -7.3321      1.00000
    132      -7.2187      1.00000
    133      -7.2027      1.00000
    134      -7.1620      1.00000
    135      -7.1316      1.00000
    136      -7.1139      1.00000
    137      -7.0432      1.00000
    138      -7.0304      1.00000
    139      -7.0113      1.00000
    140      -6.9806      1.00000
    141      -6.9431      1.00000
    142      -6.9142      1.00000
    143      -6.8972      1.00000
    144      -6.8352      1.00000
    145      -6.7912      1.00000
    146      -6.7216      1.00000
    147      -6.6047      1.00000
    148      -6.5948      1.00000
    149      -6.5440      1.00000
    150      -6.4752      1.00000
    151      -6.4322      1.00000
    152      -6.4105      1.00000
    153      -6.3142      1.00000
    154      -6.2753      1.00000
    155      -6.2044      1.00000
    156      -6.1762      1.00000
    157      -6.1235      1.00000
    158      -6.0187      1.00000
    159      -5.9878      1.00000
    160      -5.8536      1.00000
    161      -5.8438      1.00000
    162      -5.7536      1.00000
    163      -5.6885      1.00000
    164      -5.6122      1.00000
    165      -5.6091      1.00000
    166      -5.5076      1.00000
    167      -5.4738      1.00000
    168      -5.4685      1.00000
    169      -5.3970      1.00000
    170      -5.3930      1.00000
    171      -5.3591      1.00000
    172      -5.2697      1.00000
    173      -5.1217      1.00000
    174      -5.1176      1.00000
    175      -4.9884      1.00000
    176      -4.9836      1.00000
    177      -4.9596      1.00000
    178      -4.9251      1.00000
    179      -4.8954      1.00000
    180      -4.8669      1.00000
    181      -4.8065      1.00000
    182      -4.7847      1.00000
    183      -4.7433      1.00000
    184      -4.7357      1.00000
    185      -4.7308      1.00000
    186      -4.6682      1.00000
    187      -4.5844      1.00000
    188      -4.4814      1.00000
    189      -4.3938      1.00000
    190      -4.3870      1.00000
    191      -4.2739      1.00000
    192      -4.2625      1.00000
    193      -3.9897      1.00000
    194      -3.9177      1.00000
    195      -3.8849      1.00000
    196      -3.8252      1.00000
    197      -3.8036      1.00000
    198      -3.6734      1.00000
    199      -3.6281      1.00000
    200      -3.5768      1.00000
    201      -3.5263      1.00000
    202      -3.4991      1.00000
    203      -3.4699      1.00000
    204      -3.4628      1.00000
    205      -3.4523      1.00000
    206      -2.5710      0.00000
    207      -0.8659      0.00000
    208      -0.8397      0.00000
    209      -0.7662      0.00000
    210      -0.6677      0.00000
    211      -0.6578      0.00000
    212      -0.5933      0.00000
    213       0.4566      0.00000
    214       0.4950      0.00000
    215       0.5165      0.00000
    216       0.6401      0.00000
    217       0.6923      0.00000
    218       0.7306      0.00000
    219       0.8021      0.00000
    220       0.9239      0.00000
    221       0.9712      0.00000
    222       1.3868      0.00000
    223       1.4022      0.00000
    224       1.4771      0.00000
    225       1.4949      0.00000
    226       1.5289      0.00000
    227       1.5638      0.00000
    228       1.6955      0.00000
    229       1.7285      0.00000
    230       1.7355      0.00000
    231       1.7655      0.00000
    232       1.9483      0.00000
    233       1.9577      0.00000
    234       2.0622      0.00000
    235       2.1326      0.00000
    236       2.2002      0.00000
    237       2.2293      0.00000
    238       2.2818      0.00000
    239       2.3477      0.00000
    240       2.4215      0.00000
    241       2.4580      0.00000
    242       2.4968      0.00000
    243       2.5244      0.00000
    244       2.5746      0.00000
    245       2.7455      0.00000
    246       2.8541      0.00000
    247       2.8629      0.00000
    248       2.8890      0.00000
    249       2.9361      0.00000
    250       2.9548      0.00000
    251       2.9686      0.00000
    252       3.0339      0.00000
    253       3.0450      0.00000
    254       3.1057      0.00000
    255       3.1766      0.00000
    256       3.2103      0.00000
    257       3.3141      0.00000
    258       3.3473      0.00000
    259       3.3723      0.00000
    260       3.5024      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6222      1.00000
      2     -26.5301      1.00000
      3     -26.5246      1.00000
      4     -26.3559      1.00000
      5     -26.2563      1.00000
      6     -26.2062      1.00000
      7     -26.1071      1.00000
      8     -26.0130      1.00000
      9     -25.9883      1.00000
     10     -25.7468      1.00000
     11     -25.6493      1.00000
     12     -25.6450      1.00000
     13     -21.1038      1.00000
     14     -21.0630      1.00000
     15     -20.9466      1.00000
     16     -20.8836      1.00000
     17     -20.8503      1.00000
     18     -20.7628      1.00000
     19     -20.5803      1.00000
     20     -20.5087      1.00000
     21     -20.4959      1.00000
     22     -19.9858      1.00000
     23     -19.9257      1.00000
     24     -19.9058      1.00000
     25     -19.4985      1.00000
     26     -18.4559      1.00000
     27     -18.3858      1.00000
     28     -18.3676      1.00000
     29     -18.0429      1.00000
     30     -17.9614      1.00000
     31     -17.9467      1.00000
     32     -17.7462      1.00000
     33     -17.6592      1.00000
     34     -17.5994      1.00000
     35     -17.5911      1.00000
     36     -17.5278      1.00000
     37     -17.5191      1.00000
     38     -17.3936      1.00000
     39     -17.3085      1.00000
     40     -17.2878      1.00000
     41     -17.0675      1.00000
     42     -17.0025      1.00000
     43     -16.9910      1.00000
     44     -15.2428      1.00000
     45     -15.2072      1.00000
     46     -15.1773      1.00000
     47     -15.1468      1.00000
     48     -15.1204      1.00000
     49     -15.1047      1.00000
     50     -14.9111      1.00000
     51     -14.8311      1.00000
     52     -14.8241      1.00000
     53     -14.5400      1.00000
     54     -13.8046      1.00000
     55     -13.7771      1.00000
     56     -13.6382      1.00000
     57     -13.5282      1.00000
     58     -13.4583      1.00000
     59     -13.4397      1.00000
     60     -13.2522      1.00000
     61     -13.2145      1.00000
     62     -13.2060      1.00000
     63     -12.7758      1.00000
     64     -12.7444      1.00000
     65     -12.6184      1.00000
     66     -12.5017      1.00000
     67     -12.4380      1.00000
     68     -12.4047      1.00000
     69     -12.0593      1.00000
     70     -11.7699      1.00000
     71     -11.7316      1.00000
     72     -11.1958      1.00000
     73     -10.8318      1.00000
     74     -10.8233      1.00000
     75     -10.6318      1.00000
     76     -10.5864      1.00000
     77     -10.5572      1.00000
     78     -10.4776      1.00000
     79     -10.4529      1.00000
     80     -10.3684      1.00000
     81     -10.2537      1.00000
     82     -10.2217      1.00000
     83     -10.2128      1.00000
     84     -10.1762      1.00000
     85     -10.1678      1.00000
     86     -10.1063      1.00000
     87     -10.0577      1.00000
     88     -10.0414      1.00000
     89      -9.7962      1.00000
     90      -9.6602      1.00000
     91      -9.5559      1.00000
     92      -9.5375      1.00000
     93      -9.5334      1.00000
     94      -9.4926      1.00000
     95      -9.4453      1.00000
     96      -9.4395      1.00000
     97      -9.3163      1.00000
     98      -9.2644      1.00000
     99      -8.9883      1.00000
    100      -8.9427      1.00000
    101      -8.9047      1.00000
    102      -8.7079      1.00000
    103      -8.6807      1.00000
    104      -8.6170      1.00000
    105      -8.5899      1.00000
    106      -8.5859      1.00000
    107      -8.5395      1.00000
    108      -8.5221      1.00000
    109      -8.4582      1.00000
    110      -8.4492      1.00000
    111      -8.3510      1.00000
    112      -8.3419      1.00000
    113      -8.2689      1.00000
    114      -8.0415      1.00000
    115      -7.9464      1.00000
    116      -7.8521      1.00000
    117      -7.8069      1.00000
    118      -7.7472      1.00000
    119      -7.7283      1.00000
    120      -7.7180      1.00000
    121      -7.4913      1.00000
    122      -7.4461      1.00000
    123      -7.2516      1.00000
    124      -7.1965      1.00000
    125      -7.1852      1.00000
    126      -7.1462      1.00000
    127      -7.0765      1.00000
    128      -7.0694      1.00000
    129      -7.0212      1.00000
    130      -6.9877      1.00000
    131      -6.9574      1.00000
    132      -6.9343      1.00000
    133      -6.9067      1.00000
    134      -6.8744      1.00000
    135      -6.8639      1.00000
    136      -6.7659      1.00000
    137      -6.7527      1.00000
    138      -6.6838      1.00000
    139      -6.6357      1.00000
    140      -6.6118      1.00000
    141      -6.5798      1.00000
    142      -6.5416      1.00000
    143      -6.5116      1.00000
    144      -6.4635      1.00000
    145      -6.4500      1.00000
    146      -6.4479      1.00000
    147      -6.3602      1.00000
    148      -6.3535      1.00000
    149      -6.3294      1.00000
    150      -6.2541      1.00000
    151      -6.1379      1.00000
    152      -6.0953      1.00000
    153      -6.0630      1.00000
    154      -6.0198      1.00000
    155      -5.9960      1.00000
    156      -5.9778      1.00000
    157      -5.9539      1.00000
    158      -5.7488      1.00000
    159      -5.5926      1.00000
    160      -5.5568      1.00000
    161      -5.4939      1.00000
    162      -5.4781      1.00000
    163      -5.4140      1.00000
    164      -5.2611      1.00000
    165      -5.2544      1.00000
    166      -5.1631      1.00000
    167      -5.1123      1.00000
    168      -4.8376      1.00000
    169      -4.8356      1.00000
    170      -4.7422      1.00000
    171      -4.7286      1.00000
    172      -4.5610      1.00000
    173      -4.4880      1.00000
    174      -4.4189      1.00000
    175      -4.3871      1.00000
    176      -4.3646      1.00000
    177      -4.3639      1.00000
    178      -4.2952      1.00000
    179      -4.2174      1.00000
    180      -4.1723      1.00000
    181      -4.0941      1.00000
    182      -4.0887      1.00000
    183      -4.0139      1.00000
    184      -3.8937      1.00000
    185      -3.8907      1.00000
    186      -3.8707      1.00000
    187      -3.8465      1.00000
    188      -3.6746      1.00000
    189      -3.6707      1.00000
    190      -3.5431      1.00000
    191      -3.4503      1.00000
    192      -3.4124      1.00000
    193      -3.2670      1.00000
    194      -2.9397      0.00000
    195      -2.8737      0.00000
    196      -2.7237      0.00000
    197      -2.6666      0.00000
    198      -2.6607      0.00000
    199      -2.6151      0.00000
    200      -2.3424      0.00000
    201      -2.0036      0.00000
    202      -1.9690      0.00000
    203      -1.9259      0.00000
    204      -1.9202      0.00000
    205      -1.8650      0.00000
    206      -1.8622      0.00000
    207      -0.8504      0.00000
    208      -0.6979      0.00000
    209      -0.6684      0.00000
    210      -0.6483      0.00000
    211      -0.5408      0.00000
    212      -0.5177      0.00000
    213       0.4775      0.00000
    214       0.5284      0.00000
    215       0.5503      0.00000
    216       0.8207      0.00000
    217       0.9037      0.00000
    218       0.9139      0.00000
    219       0.9591      0.00000
    220       1.0137      0.00000
    221       1.0159      0.00000
    222       1.0627      0.00000
    223       1.2563      0.00000
    224       1.3144      0.00000
    225       1.3517      0.00000
    226       1.5863      0.00000
    227       1.6872      0.00000
    228       1.6898      0.00000
    229       1.7244      0.00000
    230       1.7568      0.00000
    231       1.7780      0.00000
    232       1.9539      0.00000
    233       2.0018      0.00000
    234       2.2156      0.00000
    235       2.2528      0.00000
    236       2.2876      0.00000
    237       2.3353      0.00000
    238       2.3502      0.00000
    239       2.4359      0.00000
    240       2.4574      0.00000
    241       2.5448      0.00000
    242       2.6728      0.00000
    243       2.9305      0.00000
    244       2.9515      0.00000
    245       2.9967      0.00000
    246       3.0029      0.00000
    247       3.0180      0.00000
    248       3.0566      0.00000
    249       3.1035      0.00000
    250       3.1478      0.00000
    251       3.1843      0.00000
    252       3.1966      0.00000
    253       3.2007      0.00000
    254       3.3536      0.00000
    255       3.3661      0.00000
    256       3.4383      0.00000
    257       3.5035      0.00000
    258       3.5516      0.00000
    259       3.6423      0.00000
    260       3.7238      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6222      1.00000
      2     -26.5301      1.00000
      3     -26.5246      1.00000
      4     -26.3442      1.00000
      5     -26.2757      1.00000
      6     -26.1988      1.00000
      7     -26.0980      1.00000
      8     -26.0311      1.00000
      9     -25.9794      1.00000
     10     -25.7468      1.00000
     11     -25.6493      1.00000
     12     -25.6450      1.00000
     13     -21.0922      1.00000
     14     -21.0559      1.00000
     15     -20.9713      1.00000
     16     -20.8773      1.00000
     17     -20.8424      1.00000
     18     -20.7831      1.00000
     19     -20.5791      1.00000
     20     -20.5078      1.00000
     21     -20.4960      1.00000
     22     -19.9826      1.00000
     23     -19.9260      1.00000
     24     -19.9056      1.00000
     25     -19.4969      1.00000
     26     -18.4475      1.00000
     27     -18.3936      1.00000
     28     -18.3604      1.00000
     29     -18.0474      1.00000
     30     -17.9679      1.00000
     31     -17.9494      1.00000
     32     -17.7327      1.00000
     33     -17.6404      1.00000
     34     -17.5945      1.00000
     35     -17.5804      1.00000
     36     -17.5470      1.00000
     37     -17.5143      1.00000
     38     -17.3861      1.00000
     39     -17.3254      1.00000
     40     -17.3081      1.00000
     41     -17.0536      1.00000
     42     -16.9912      1.00000
     43     -16.9804      1.00000
     44     -15.2422      1.00000
     45     -15.2109      1.00000
     46     -15.1819      1.00000
     47     -15.1363      1.00000
     48     -15.1125      1.00000
     49     -15.1046      1.00000
     50     -14.9125      1.00000
     51     -14.8332      1.00000
     52     -14.8237      1.00000
     53     -14.5401      1.00000
     54     -13.7929      1.00000
     55     -13.7683      1.00000
     56     -13.6628      1.00000
     57     -13.5460      1.00000
     58     -13.4745      1.00000
     59     -13.4591      1.00000
     60     -13.2679      1.00000
     61     -13.2587      1.00000
     62     -13.1999      1.00000
     63     -12.7603      1.00000
     64     -12.7411      1.00000
     65     -12.6402      1.00000
     66     -12.4908      1.00000
     67     -12.4472      1.00000
     68     -12.4244      1.00000
     69     -12.0174      1.00000
     70     -11.8217      1.00000
     71     -11.7612      1.00000
     72     -11.1281      1.00000
     73     -10.8523      1.00000
     74     -10.8243      1.00000
     75     -10.6979      1.00000
     76     -10.5593      1.00000
     77     -10.5066      1.00000
     78     -10.4752      1.00000
     79     -10.3970      1.00000
     80     -10.3689      1.00000
     81     -10.2734      1.00000
     82     -10.2476      1.00000
     83     -10.2286      1.00000
     84     -10.1990      1.00000
     85     -10.1700      1.00000
     86     -10.1091      1.00000
     87     -10.0409      1.00000
     88     -10.0085      1.00000
     89      -9.8261      1.00000
     90      -9.6490      1.00000
     91      -9.5390      1.00000
     92      -9.5314      1.00000
     93      -9.5252      1.00000
     94      -9.4577      1.00000
     95      -9.4347      1.00000
     96      -9.4213      1.00000
     97      -9.3171      1.00000
     98      -9.2740      1.00000
     99      -8.9821      1.00000
    100      -8.9391      1.00000
    101      -8.9066      1.00000
    102      -8.7420      1.00000
    103      -8.6806      1.00000
    104      -8.5916      1.00000
    105      -8.5872      1.00000
    106      -8.5801      1.00000
    107      -8.5446      1.00000
    108      -8.4887      1.00000
    109      -8.4517      1.00000
    110      -8.4377      1.00000
    111      -8.3692      1.00000
    112      -8.2346      1.00000
    113      -8.1084      1.00000
    114      -8.0668      1.00000
    115      -7.8850      1.00000
    116      -7.8324      1.00000
    117      -7.8049      1.00000
    118      -7.7526      1.00000
    119      -7.7222      1.00000
    120      -7.6925      1.00000
    121      -7.6174      1.00000
    122      -7.4047      1.00000
    123      -7.3462      1.00000
    124      -7.2276      1.00000
    125      -7.1823      1.00000
    126      -7.1577      1.00000
    127      -7.0820      1.00000
    128      -7.0367      1.00000
    129      -7.0048      1.00000
    130      -6.9796      1.00000
    131      -6.9701      1.00000
    132      -6.9280      1.00000
    133      -6.9056      1.00000
    134      -6.8697      1.00000
    135      -6.8472      1.00000
    136      -6.8018      1.00000
    137      -6.7551      1.00000
    138      -6.7467      1.00000
    139      -6.6977      1.00000
    140      -6.6557      1.00000
    141      -6.6496      1.00000
    142      -6.5948      1.00000
    143      -6.5656      1.00000
    144      -6.5547      1.00000
    145      -6.5221      1.00000
    146      -6.4844      1.00000
    147      -6.4261      1.00000
    148      -6.3541      1.00000
    149      -6.2836      1.00000
    150      -6.2524      1.00000
    151      -6.1596      1.00000
    152      -6.0894      1.00000
    153      -5.9846      1.00000
    154      -5.9705      1.00000
    155      -5.9464      1.00000
    156      -5.8954      1.00000
    157      -5.8304      1.00000
    158      -5.8110      1.00000
    159      -5.5683      1.00000
    160      -5.5571      1.00000
    161      -5.4606      1.00000
    162      -5.3935      1.00000
    163      -5.3396      1.00000
    164      -5.2578      1.00000
    165      -5.2377      1.00000
    166      -5.1835      1.00000
    167      -5.0686      1.00000
    168      -4.9518      1.00000
    169      -4.7920      1.00000
    170      -4.7745      1.00000
    171      -4.7099      1.00000
    172      -4.5405      1.00000
    173      -4.5144      1.00000
    174      -4.4556      1.00000
    175      -4.4318      1.00000
    176      -4.3811      1.00000
    177      -4.2843      1.00000
    178      -4.2708      1.00000
    179      -4.1970      1.00000
    180      -4.1358      1.00000
    181      -4.1314      1.00000
    182      -4.1052      1.00000
    183      -4.0094      1.00000
    184      -3.9627      1.00000
    185      -3.9231      1.00000
    186      -3.8948      1.00000
    187      -3.8076      1.00000
    188      -3.7140      1.00000
    189      -3.6919      1.00000
    190      -3.5463      1.00000
    191      -3.4495      1.00000
    192      -3.4176      1.00000
    193      -3.2666      1.00000
    194      -2.9441      0.00000
    195      -2.8524      0.00000
    196      -2.7433      0.00000
    197      -2.6836      0.00000
    198      -2.6129      0.00000
    199      -2.5943      0.00000
    200      -2.3856      0.00000
    201      -2.1193      0.00000
    202      -1.9574      0.00000
    203      -1.9502      0.00000
    204      -1.9060      0.00000
    205      -1.8571      0.00000
    206      -1.8343      0.00000
    207      -0.8170      0.00000
    208      -0.7017      0.00000
    209      -0.6624      0.00000
    210      -0.6170      0.00000
    211      -0.5427      0.00000
    212      -0.5166      0.00000
    213       0.4765      0.00000
    214       0.5193      0.00000
    215       0.5394      0.00000
    216       0.7706      0.00000
    217       0.8325      0.00000
    218       0.8854      0.00000
    219       0.9317      0.00000
    220       0.9808      0.00000
    221       1.0263      0.00000
    222       1.1652      0.00000
    223       1.3191      0.00000
    224       1.3696      0.00000
    225       1.5241      0.00000
    226       1.6506      0.00000
    227       1.7023      0.00000
    228       1.7371      0.00000
    229       1.7531      0.00000
    230       1.8170      0.00000
    231       1.8317      0.00000
    232       1.9161      0.00000
    233       2.0061      0.00000
    234       2.2386      0.00000
    235       2.2499      0.00000
    236       2.2982      0.00000
    237       2.3386      0.00000
    238       2.3601      0.00000
    239       2.4427      0.00000
    240       2.5396      0.00000
    241       2.5729      0.00000
    242       2.5936      0.00000
    243       2.6521      0.00000
    244       2.7692      0.00000
    245       2.8209      0.00000
    246       2.9227      0.00000
    247       2.9887      0.00000
    248       3.0086      0.00000
    249       3.0462      0.00000
    250       3.0628      0.00000
    251       3.1303      0.00000
    252       3.1452      0.00000
    253       3.1907      0.00000
    254       3.2176      0.00000
    255       3.2778      0.00000
    256       3.2966      0.00000
    257       3.4108      0.00000
    258       3.4888      0.00000
    259       3.5202      0.00000
    260       3.6308      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6222      1.00000
      2     -26.5300      1.00000
      3     -26.5246      1.00000
      4     -26.3203      1.00000
      5     -26.3050      1.00000
      6     -26.1936      1.00000
      7     -26.0835      1.00000
      8     -26.0508      1.00000
      9     -25.9743      1.00000
     10     -25.7469      1.00000
     11     -25.6493      1.00000
     12     -25.6451      1.00000
     13     -21.0677      1.00000
     14     -21.0530      1.00000
     15     -21.0043      1.00000
     16     -20.8657      1.00000
     17     -20.8262      1.00000
     18     -20.8168      1.00000
     19     -20.5780      1.00000
     20     -20.5070      1.00000
     21     -20.4961      1.00000
     22     -19.9792      1.00000
     23     -19.9263      1.00000
     24     -19.9054      1.00000
     25     -19.4953      1.00000
     26     -18.4348      1.00000
     27     -18.4057      1.00000
     28     -18.3532      1.00000
     29     -18.0517      1.00000
     30     -17.9746      1.00000
     31     -17.9519      1.00000
     32     -17.7184      1.00000
     33     -17.6173      1.00000
     34     -17.5835      1.00000
     35     -17.5728      1.00000
     36     -17.5659      1.00000
     37     -17.5170      1.00000
     38     -17.3808      1.00000
     39     -17.3369      1.00000
     40     -17.3291      1.00000
     41     -17.0411      1.00000
     42     -16.9883      1.00000
     43     -16.9631      1.00000
     44     -15.2398      1.00000
     45     -15.2226      1.00000
     46     -15.1750      1.00000
     47     -15.1305      1.00000
     48     -15.1073      1.00000
     49     -15.1021      1.00000
     50     -14.9141      1.00000
     51     -14.8354      1.00000
     52     -14.8232      1.00000
     53     -14.5402      1.00000
     54     -13.7794      1.00000
     55     -13.7501      1.00000
     56     -13.6977      1.00000
     57     -13.5659      1.00000
     58     -13.4946      1.00000
     59     -13.4715      1.00000
     60     -13.3026      1.00000
     61     -13.2842      1.00000
     62     -13.1931      1.00000
     63     -12.7383      1.00000
     64     -12.7368      1.00000
     65     -12.6675      1.00000
     66     -12.4964      1.00000
     67     -12.4760      1.00000
     68     -12.4079      1.00000
     69     -11.9292      1.00000
     70     -11.9201      1.00000
     71     -11.7897      1.00000
     72     -11.0026      1.00000
     73     -10.9476      1.00000
     74     -10.7970      1.00000
     75     -10.7554      1.00000
     76     -10.5543      1.00000
     77     -10.4497      1.00000
     78     -10.4351      1.00000
     79     -10.3725      1.00000
     80     -10.3331      1.00000
     81     -10.3305      1.00000
     82     -10.2768      1.00000
     83     -10.2408      1.00000
     84     -10.2066      1.00000
     85     -10.1769      1.00000
     86     -10.1462      1.00000
     87     -10.0120      1.00000
     88      -9.9403      1.00000
     89      -9.8872      1.00000
     90      -9.6406      1.00000
     91      -9.5326      1.00000
     92      -9.5280      1.00000
     93      -9.5114      1.00000
     94      -9.4410      1.00000
     95      -9.4187      1.00000
     96      -9.4028      1.00000
     97      -9.3640      1.00000
     98      -9.2948      1.00000
     99      -8.9777      1.00000
    100      -8.9374      1.00000
    101      -8.9086      1.00000
    102      -8.6804      1.00000
    103      -8.6149      1.00000
    104      -8.5897      1.00000
    105      -8.5855      1.00000
    106      -8.5452      1.00000
    107      -8.5243      1.00000
    108      -8.4464      1.00000
    109      -8.4399      1.00000
    110      -8.4058      1.00000
    111      -8.3171      1.00000
    112      -8.2481      1.00000
    113      -8.1567      1.00000
    114      -7.9853      1.00000
    115      -7.8586      1.00000
    116      -7.8101      1.00000
    117      -7.7586      1.00000
    118      -7.7429      1.00000
    119      -7.7182      1.00000
    120      -7.6273      1.00000
    121      -7.5902      1.00000
    122      -7.5585      1.00000
    123      -7.3982      1.00000
    124      -7.2664      1.00000
    125      -7.2018      1.00000
    126      -7.1319      1.00000
    127      -7.0928      1.00000
    128      -7.0626      1.00000
    129      -7.0232      1.00000
    130      -7.0006      1.00000
    131      -6.9593      1.00000
    132      -6.9540      1.00000
    133      -6.9128      1.00000
    134      -6.9117      1.00000
    135      -6.8759      1.00000
    136      -6.8468      1.00000
    137      -6.8377      1.00000
    138      -6.7513      1.00000
    139      -6.7277      1.00000
    140      -6.6764      1.00000
    141      -6.6689      1.00000
    142      -6.6089      1.00000
    143      -6.6011      1.00000
    144      -6.5768      1.00000
    145      -6.5652      1.00000
    146      -6.4417      1.00000
    147      -6.3864      1.00000
    148      -6.3761      1.00000
    149      -6.3568      1.00000
    150      -6.2540      1.00000
    151      -6.1534      1.00000
    152      -6.0982      1.00000
    153      -5.9486      1.00000
    154      -5.9282      1.00000
    155      -5.9053      1.00000
    156      -5.8887      1.00000
    157      -5.8595      1.00000
    158      -5.6807      1.00000
    159      -5.5754      1.00000
    160      -5.4483      1.00000
    161      -5.4239      1.00000
    162      -5.3729      1.00000
    163      -5.3007      1.00000
    164      -5.2609      1.00000
    165      -5.2467      1.00000
    166      -5.1929      1.00000
    167      -5.0947      1.00000
    168      -5.0124      1.00000
    169      -4.7872      1.00000
    170      -4.7700      1.00000
    171      -4.6971      1.00000
    172      -4.4929      1.00000
    173      -4.4571      1.00000
    174      -4.4290      1.00000
    175      -4.4273      1.00000
    176      -4.3674      1.00000
    177      -4.3394      1.00000
    178      -4.2544      1.00000
    179      -4.2254      1.00000
    180      -4.1763      1.00000
    181      -4.1081      1.00000
    182      -4.0786      1.00000
    183      -4.0078      1.00000
    184      -3.9998      1.00000
    185      -3.9895      1.00000
    186      -3.9599      1.00000
    187      -3.7629      1.00000
    188      -3.7499      1.00000
    189      -3.7207      1.00000
    190      -3.5456      1.00000
    191      -3.4486      1.00000
    192      -3.4237      1.00000
    193      -3.2656      1.00000
    194      -2.9446      0.00000
    195      -2.8265      0.00000
    196      -2.7789      0.00000
    197      -2.6825      0.00000
    198      -2.6078      0.00000
    199      -2.4911      0.00000
    200      -2.4856      0.00000
    201      -2.2035      0.00000
    202      -2.0167      0.00000
    203      -1.9138      0.00000
    204      -1.8660      0.00000
    205      -1.8615      0.00000
    206      -1.8420      0.00000
    207      -0.7716      0.00000
    208      -0.7141      0.00000
    209      -0.6559      0.00000
    210      -0.5809      0.00000
    211      -0.5474      0.00000
    212      -0.5215      0.00000
    213       0.4737      0.00000
    214       0.5071      0.00000
    215       0.5288      0.00000
    216       0.7241      0.00000
    217       0.7697      0.00000
    218       0.8370      0.00000
    219       0.8919      0.00000
    220       0.9790      0.00000
    221       1.0310      0.00000
    222       1.3968      0.00000
    223       1.4356      0.00000
    224       1.5073      0.00000
    225       1.5973      0.00000
    226       1.6543      0.00000
    227       1.7157      0.00000
    228       1.7226      0.00000
    229       1.7444      0.00000
    230       1.7575      0.00000
    231       1.9738      0.00000
    232       2.0340      0.00000
    233       2.1059      0.00000
    234       2.1640      0.00000
    235       2.1867      0.00000
    236       2.2322      0.00000
    237       2.2900      0.00000
    238       2.2934      0.00000
    239       2.3654      0.00000
    240       2.4613      0.00000
    241       2.5602      0.00000
    242       2.6389      0.00000
    243       2.6471      0.00000
    244       2.6583      0.00000
    245       2.7839      0.00000
    246       2.8663      0.00000
    247       2.8810      0.00000
    248       2.8987      0.00000
    249       2.9658      0.00000
    250       3.0101      0.00000
    251       3.0688      0.00000
    252       3.0911      0.00000
    253       3.1010      0.00000
    254       3.1753      0.00000
    255       3.2541      0.00000
    256       3.2838      0.00000
    257       3.3635      0.00000
    258       3.3914      0.00000
    259       3.4031      0.00000
    260       3.5321      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
 -9.990  -0.030   0.075   0.207  -0.068 -10.269  -0.029   0.072
 -0.030 -10.333   0.079   0.062   0.339  -0.029 -10.597   0.075
  0.075   0.079  -9.924  -0.108  -0.089   0.072   0.075 -10.206
  0.207   0.062  -0.108 -10.233   0.135   0.198   0.059  -0.103
 -0.068   0.339  -0.089   0.135 -10.162  -0.065   0.324  -0.085
-10.269  -0.029   0.072   0.198  -0.065 -10.494  -0.028   0.068
 -0.029 -10.597   0.075   0.059   0.324  -0.028 -10.808   0.072
  0.072   0.075 -10.206  -0.103  -0.085   0.068   0.072 -10.433
  0.198   0.059  -0.103 -10.502   0.129   0.189   0.057  -0.099
 -0.065   0.324  -0.085   0.129 -10.434  -0.062   0.311  -0.082
  0.006   0.005   0.004  -0.010  -0.012   0.006   0.005   0.004
  0.011   0.008   0.007  -0.019  -0.021   0.010   0.008   0.006
 -0.000   0.003   0.003   0.000   0.002  -0.000   0.003   0.003
  0.000  -0.003  -0.006  -0.000  -0.003   0.000  -0.003  -0.006
 -0.006   0.000   0.000  -0.003  -0.000  -0.006   0.000   0.000
 -0.000   0.008   0.001   0.000  -0.003  -0.000   0.008   0.001
  0.000   0.001  -0.005   0.000  -0.005   0.000   0.001  -0.005
 -0.005   0.000   0.000  -0.003  -0.000  -0.004   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -8.912   0.033  -0.040  -0.192   0.047  -9.244   0.032  -0.039
  0.033  -8.805  -0.081  -0.047  -0.164   0.032  -9.140  -0.078
 -0.040  -0.081  -8.990   0.080  -0.042  -0.039  -0.078  -9.319
 -0.192  -0.047   0.080  -8.689  -0.078  -0.185  -0.046   0.078
  0.047  -0.164  -0.042  -0.078  -8.804   0.045  -0.159  -0.040
 -9.244   0.032  -0.039  -0.185   0.045  -9.519   0.030  -0.038
  0.032  -9.140  -0.078  -0.046  -0.159   0.030  -9.417  -0.076
 -0.039  -0.078  -9.319   0.078  -0.040  -0.038  -0.076  -9.592
 -0.185  -0.046   0.078  -9.028  -0.076  -0.179  -0.044   0.075
  0.045  -0.159  -0.040  -0.076  -9.139   0.044  -0.155  -0.038
  0.001   0.008   0.001  -0.002  -0.011   0.001   0.007   0.001
  0.002   0.014   0.001  -0.004  -0.018   0.002   0.013   0.001
  0.001  -0.018   0.010  -0.001   0.025   0.001  -0.017   0.009
 -0.001  -0.021  -0.009  -0.001   0.005  -0.001  -0.020  -0.009
 -0.013  -0.001  -0.001  -0.008  -0.001  -0.013  -0.001  -0.001
  0.001  -0.022   0.011  -0.001   0.028   0.001  -0.021   0.011
 -0.001  -0.024  -0.010  -0.002   0.007  -0.001  -0.023  -0.009
 -0.015  -0.001  -0.001  -0.008  -0.001  -0.014  -0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  4.776   0.014  -0.378  -1.364   0.505  -2.500  -0.059   0.504   1.789  -0.634  -0.263   0.017   0.070  -0.028   0.150  -0.005
  0.014   5.137  -0.185  -0.083  -0.930  -0.060  -3.360   0.351   0.176   1.511   0.010   0.045  -0.535  -0.267  -0.042   0.042
 -0.378  -0.185   4.215   0.550  -0.063   0.505   0.360  -1.776  -0.737   0.013   0.113  -0.021   0.018   0.073  -0.062   0.004
 -1.364  -0.083   0.550   6.377  -0.961   1.789   0.173  -0.737  -4.600   1.211   0.463  -0.029  -0.062  -0.078   0.089   0.001
  0.505  -0.930  -0.063  -0.961   5.256  -0.632   1.495   0.023   1.209  -3.318  -0.216  -0.015   0.508   0.330  -0.033  -0.024
 -2.500  -0.060   0.505   1.789  -0.632   2.083   0.073  -0.557  -1.971   0.693   0.270  -0.036  -0.067   0.023  -0.112   0.007
 -0.059  -3.360   0.360   0.173   1.495   0.073   3.138  -0.426  -0.203  -1.751  -0.034  -0.027   0.592   0.317   0.039  -0.071
  0.504   0.351  -1.776  -0.737   0.023  -0.557  -0.426   1.276   0.815  -0.008  -0.113   0.024  -0.046  -0.063   0.056   0.006
  1.789   0.176  -0.737  -4.600   1.209  -1.971  -0.203   0.815   4.396  -1.325  -0.474   0.063   0.063   0.076  -0.068  -0.003
 -0.634   1.511   0.013   1.211  -3.318   0.693  -1.751  -0.008  -1.325   3.048   0.244  -0.012  -0.559  -0.344   0.031   0.060
 -0.263   0.010   0.113   0.463  -0.216   0.270  -0.034  -0.113  -0.474   0.244   2.030  -0.366   0.209   0.119   0.002  -0.047
  0.017   0.045  -0.021  -0.029  -0.015  -0.036  -0.027   0.024   0.063  -0.012  -0.366   0.081  -0.048  -0.028  -0.000   0.010
  0.070  -0.535   0.018  -0.062   0.508  -0.067   0.592  -0.046   0.063  -0.559   0.209  -0.048   0.281  -0.018   0.029  -0.041
 -0.028  -0.267   0.073  -0.078   0.330   0.023   0.317  -0.063   0.076  -0.344   0.119  -0.028  -0.018   0.303  -0.051   0.003
  0.150  -0.042  -0.062   0.089  -0.033  -0.112   0.039   0.056  -0.068   0.031   0.002  -0.000   0.029  -0.051   0.355  -0.005
 -0.005   0.042   0.004   0.001  -0.024   0.007  -0.071   0.006  -0.003   0.060  -0.047   0.010  -0.041   0.003  -0.005   0.008
  0.005   0.008  -0.021   0.005  -0.028  -0.006  -0.035   0.012  -0.007   0.039  -0.027   0.006   0.003  -0.044   0.009   0.000
 -0.024   0.005   0.007  -0.014   0.003   0.014  -0.006  -0.008   0.008  -0.004  -0.000   0.000  -0.005   0.009  -0.054   0.001
 total augmentation occupancy for first ion, spin component:           2
  1.738   0.267  -0.562  -2.044   0.624  -1.101  -0.164   0.360   1.325  -0.412  -0.044  -0.027   0.030   0.017   0.003   0.003
  0.267   2.994  -0.613  -0.470  -1.672  -0.162  -1.732   0.362   0.286   0.929   0.033   0.037  -0.212  -0.120  -0.000  -0.026
 -0.562  -0.613   1.001   0.932   0.068   0.360   0.352  -0.615  -0.601  -0.011   0.014   0.007   0.031   0.020   0.001   0.005
 -2.044  -0.470   0.932   4.131  -1.134   1.325   0.289  -0.600  -2.653   0.744   0.077   0.047  -0.054  -0.032   0.003  -0.003
  0.624  -1.672   0.068  -1.134   2.468  -0.414   0.946  -0.022   0.749  -1.454  -0.063  -0.055   0.188   0.111   0.000   0.026
 -1.101  -0.162   0.360   1.325  -0.414   0.621   0.103  -0.232  -0.863   0.274   0.029   0.020  -0.022  -0.012  -0.005  -0.002
 -0.164  -1.732   0.352   0.289   0.946   0.103   0.925  -0.207  -0.179  -0.527  -0.016  -0.023   0.120   0.067   0.000   0.017
  0.360   0.362  -0.615  -0.600  -0.022  -0.232  -0.207   0.298   0.391  -0.001  -0.011  -0.005  -0.015  -0.012  -0.000  -0.003
  1.325   0.286  -0.601  -2.653   0.749  -0.863  -0.179   0.391   1.632  -0.492  -0.051  -0.036   0.039   0.024  -0.004   0.002
 -0.412   0.929  -0.011   0.744  -1.454   0.274  -0.527  -0.001  -0.492   0.780   0.037   0.035  -0.108  -0.065   0.000  -0.017
 -0.044   0.033   0.014   0.077  -0.063   0.029  -0.016  -0.011  -0.051   0.037  -0.149   0.063  -0.024  -0.014  -0.000   0.004
 -0.027   0.037   0.007   0.047  -0.055   0.020  -0.023  -0.005  -0.036   0.035   0.063  -0.014   0.002   0.001   0.000  -0.002
  0.030  -0.212   0.031  -0.054   0.188  -0.022   0.120  -0.015   0.039  -0.108  -0.024   0.002   0.016   0.016  -0.000   0.005
  0.017  -0.120   0.020  -0.032   0.111  -0.012   0.067  -0.012   0.024  -0.065  -0.014   0.001   0.016  -0.002   0.001  -0.000
  0.003  -0.000   0.001   0.003   0.000  -0.005   0.000  -0.000  -0.004   0.000  -0.000   0.000  -0.000   0.001  -0.010   0.000
  0.003  -0.026   0.005  -0.003   0.026  -0.002   0.017  -0.003   0.002  -0.017   0.004  -0.002   0.005  -0.000   0.000  -0.000
 -0.000  -0.017  -0.000  -0.003   0.013  -0.000   0.011   0.000   0.002  -0.009   0.002  -0.001  -0.000   0.005  -0.001   0.000
 -0.002  -0.001  -0.001  -0.001  -0.001   0.001   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001   0.005  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.377   0.466   8.204   9.048
  2        0.384   0.483   8.207   9.074
  3        0.374   0.460   8.202   9.036
  4        0.449   0.647   8.193   9.289
  5        0.377   0.466   8.204   9.048
  6        0.384   0.482   8.207   9.072
  7        0.633   0.048   0.000   0.680
  8        0.630   0.048   0.000   0.678
  9        0.633   0.048   0.000   0.681
 10        0.633   0.048   0.000   0.681
 11        0.633   0.048   0.000   0.681
 12        0.632   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.681
 14        0.630   0.049   0.000   0.678
 15        0.633   0.048   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.633   0.048   0.000   0.681
 18        0.632   0.048   0.000   0.681
 19        0.628   0.046   0.000   0.674
 20        0.641   0.043   0.000   0.684
 21        0.641   0.043   0.000   0.685
 22        0.641   0.043   0.000   0.684
 23        0.864   1.791   0.000   2.655
 24        0.862   1.787   0.000   2.650
 25        0.866   1.797   0.000   2.662
 26        0.865   1.792   0.000   2.657
 27        0.864   1.791   0.000   2.655
 28        0.866   1.794   0.000   2.660
 29        0.865   1.791   0.000   2.656
 30        0.862   1.787   0.000   2.649
 31        0.866   1.796   0.000   2.662
 32        0.865   1.793   0.000   2.657
 33        0.864   1.791   0.000   2.655
 34        0.866   1.794   0.000   2.660
 35        0.862   1.797   0.000   2.659
 36        0.862   1.792   0.000   2.654
 37        0.863   1.797   0.000   2.660
 38        0.863   1.799   0.000   2.662
 39        0.862   1.795   0.000   2.657
 40        0.864   1.802   0.000   2.666
 41        0.862   1.797   0.000   2.660
 42        0.862   1.792   0.000   2.653
 43        0.863   1.798   0.000   2.661
 44        0.863   1.797   0.000   2.660
 45        0.862   1.796   0.000   2.658
 46        0.864   1.802   0.000   2.666
 47        0.851   1.738   0.000   2.589
 48        0.850   1.733   0.000   2.583
 49        0.851   1.738   0.000   2.589
 50        0.851   1.738   0.000   2.589
 51        0.850   1.735   0.000   2.586
 52        0.852   1.739   0.000   2.591
 53        0.851   1.738   0.000   2.590
 54        0.850   1.733   0.000   2.583
 55        0.851   1.737   0.000   2.589
 56        0.851   1.739   0.000   2.590
 57        0.850   1.736   0.000   2.586
 58        0.852   1.739   0.000   2.591
 59        0.842   1.804   0.000   2.646
 60        1.251   2.582   0.000   3.833
 61        1.250   2.593   0.000   3.842
 62        1.251   2.583   0.000   3.834
 63        1.245   2.586   0.000   3.831
 64        1.251   2.582   0.000   3.833
 65        1.250   2.593   0.000   3.843
 66        1.245   2.607   0.000   3.852
 67        1.240   2.616   0.000   3.855
 68        1.244   2.615   0.000   3.859
 69        1.245   2.611   0.000   3.856
 70        1.245   2.611   0.000   3.856
 71        1.246   2.612   0.000   3.858
 72        1.246   2.607   0.000   3.853
 73        1.240   2.616   0.000   3.856
 74        1.245   2.611   0.000   3.857
 75        1.244   2.615   0.000   3.859
 76        1.245   2.611   0.000   3.856
 77        1.246   2.612   0.000   3.858
 78        1.599   3.519   0.000   5.118
 79        1.599   3.520   0.000   5.119
 80        1.599   3.520   0.000   5.118
 81        1.603   3.502   0.000   5.105
 82        1.599   3.520   0.000   5.118
 83        1.603   3.501   0.000   5.104
 84        1.559   3.581   0.000   5.140
 85        1.560   3.585   0.000   5.145
 86        1.560   3.584   0.000   5.144
 87        1.560   3.585   0.000   5.145
 88        1.559   3.580   0.000   5.139
 89        1.560   3.586   0.000   5.146
 90        1.602   3.193   0.000   4.795
------------------------------------------------
tot       87.251 162.108  49.218 298.577
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.426   1.455
  2        0.004   0.023   1.424   1.451
  3        0.004   0.023   1.431   1.458
  4        0.006  -0.001   0.755   0.760
  5        0.005   0.024   1.426   1.455
  6        0.004   0.023   1.425   1.452
  7        0.000   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.001
  9        0.000   0.000   0.000   0.001
 10        0.000   0.000   0.000   0.001
 11        0.000   0.000   0.000   0.001
 12        0.000   0.000   0.000   0.001
 13        0.000   0.000   0.000   0.001
 14        0.000   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.001
 16        0.000   0.000   0.000   0.001
 17        0.000   0.000   0.000   0.001
 18        0.000   0.000   0.000   0.001
 19        0.002   0.002   0.000   0.005
 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        0.003   0.007   0.000   0.010
 24        0.001   0.003   0.000   0.005
 25        0.002   0.004   0.000   0.006
 26        0.003   0.007   0.000   0.010
 27        0.003   0.007   0.000   0.010
 28        0.002   0.006   0.000   0.008
 29        0.003   0.007   0.000   0.010
 30        0.001   0.003   0.000   0.005
 31        0.002   0.004   0.000   0.006
 32        0.003   0.007   0.000   0.010
 33        0.003   0.007   0.000   0.010
 34        0.002   0.006   0.000   0.008
 35        0.001   0.003   0.000   0.004
 36        0.001   0.003   0.000   0.003
 37        0.001   0.003   0.000   0.004
 38        0.000   0.003   0.000   0.003
 39        0.001   0.003   0.000   0.004
 40        0.001   0.004   0.000   0.005
 41        0.001   0.003   0.000   0.004
 42        0.001   0.003   0.000   0.003
 43        0.000   0.003   0.000   0.003
 44        0.001   0.003   0.000   0.004
 45        0.001   0.003   0.000   0.004
 46        0.001   0.004   0.000   0.005
 47        0.000  -0.001   0.000  -0.001
 48        0.000  -0.001   0.000  -0.001
 49        0.000  -0.001   0.000  -0.001
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.001   0.000  -0.001
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.001   0.000  -0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.001   0.000  -0.001
 59        0.002   0.016   0.000   0.017
 60        0.023   0.066   0.000   0.090
 61        0.024   0.068   0.000   0.092
 62        0.023   0.066   0.000   0.090
 63       -0.003  -0.010   0.000  -0.012
 64        0.023   0.066   0.000   0.090
 65        0.024   0.068   0.000   0.091
 66        0.014   0.042   0.000   0.056
 67        0.007   0.023   0.000   0.030
 68        0.013   0.045   0.000   0.057
 69        0.013   0.040   0.000   0.054
 70        0.013   0.041   0.000   0.054
 71        0.014   0.036   0.000   0.050
 72        0.014   0.042   0.000   0.056
 73        0.007   0.023   0.000   0.030
 74        0.013   0.040   0.000   0.054
 75        0.013   0.045   0.000   0.058
 76        0.013   0.041   0.000   0.054
 77        0.014   0.037   0.000   0.051
 78        0.008   0.168   0.000   0.177
 79        0.008   0.162   0.000   0.170
 80        0.008   0.168   0.000   0.176
 81        0.009   0.219   0.000   0.228
 82        0.008   0.168   0.000   0.176
 83        0.009   0.221   0.000   0.230
 84        0.000  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 89        0.000  -0.000   0.000  -0.000
 90        0.008   0.627   0.000   0.635
------------------------------------------------
tot        0.400   2.742   7.887  11.029
 
    FORLOC:  cpu time    0.0683: real time    0.0684
    FORNL :  cpu time    9.5247: real time    9.5291
    STRESS:  cpu time   12.4951: real time   12.5009
    FORCOR:  cpu time    0.5242: real time    0.5249
    OFIELD:  cpu time    0.0019: real time    0.0047

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

         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)   -6.48074

 E6    (eV) :    -4.4042
 E8    (eV) :    -2.0766
 % E8        : 32.04
    FORVDW:  cpu time    0.3841: real time    0.5553

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   209.43139   209.43139   209.43139
  Ewald   53588.38174 -4210.71254 -2476.50485   128.72815   786.93297    91.27589
  Hartree 58215.96570  3322.65449  5121.62773   100.56915   879.64983    67.15595
  E(xc)   -1682.03375 -1687.84204 -1688.09287     0.11993    -0.24316     0.11971
  Local  ************ -4849.30702 -8392.00898  -230.10057 -1675.08882  -159.63897
  n-local  -128.53158  -111.79514  -115.82814    -0.14668    -3.39516    -0.38997
  augment  1003.21780   992.73556   997.19467    -0.32501     3.60535    -0.76628
  Kinetic  6263.53015  6333.52693  6341.60885     0.72656     7.39497     0.72320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.77790    -2.81700    -2.79993    -0.01140     0.06881     0.02843
  -------------------------------------------------------------------------------------
  Total      -1.77156    -4.12537    -5.37215    -0.43987    -1.07521    -1.49204
  in kB      -0.81355    -1.89449    -2.46705    -0.20200    -0.49377    -0.68519
  external pressure =       -1.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors
     8.035220000 22.539100000 22.550600000     0.127968263  0.051570300  0.051539583


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.183E+01 0.530E+03 0.296E+03   -.178E+01 -.526E+03 -.294E+03   -.588E-01 -.378E+01 -.214E+01
   0.258E+02 -.642E+03 -.288E+03   -.254E+02 0.638E+03 0.286E+03   -.480E+00 0.392E+01 0.184E+01
   0.101E+00 -.538E+03 0.309E+03   -.981E-01 0.534E+03 -.307E+03   -.466E-02 0.381E+01 -.222E+01
   -.162E+02 0.281E+03 -.154E+03   0.162E+02 -.282E+03 0.155E+03   0.242E-01 0.163E+01 -.914E+00
   -.181E+01 0.479E+01 -.609E+03   0.175E+01 -.477E+01 0.605E+03   0.580E-01 -.182E-01 0.435E+01
   -.231E+02 -.609E+02 0.697E+03   0.227E+02 0.606E+02 -.693E+03   0.443E+00 0.342E+00 -.431E+01
   0.642E+02 -.637E+02 0.394E+02   -.696E+02 0.651E+02 -.415E+02   0.537E+01 -.139E+01 0.203E+01
   -.640E+02 0.748E+02 -.247E+02   0.693E+02 -.762E+02 0.270E+02   -.534E+01 0.135E+01 -.229E+01
   0.640E+02 -.985E-01 -.751E+02   -.694E+02 0.122E+01 0.774E+02   0.537E+01 -.112E+01 -.220E+01
   -.635E+02 -.380E+01 0.798E+02   0.689E+02 0.267E+01 -.821E+02   -.536E+01 0.113E+01 0.224E+01
   0.639E+02 0.644E+02 0.332E+02   -.693E+02 -.668E+02 -.333E+02   0.537E+01 0.246E+01 0.723E-01
   -.625E+02 -.727E+02 -.445E+02   0.679E+02 0.752E+02 0.447E+02   -.538E+01 -.246E+01 -.141E+00
   -.643E+02 -.661E+02 0.350E+02   0.696E+02 0.686E+02 -.352E+02   -.537E+01 -.245E+01 0.200E+00
   0.607E+02 0.587E+02 -.517E+02   -.660E+02 -.614E+02 0.517E+02   0.535E+01 0.265E+01 0.557E-03
   -.640E+02 0.650E+02 0.374E+02   0.694E+02 -.664E+02 -.395E+02   -.537E+01 0.136E+01 0.207E+01
   0.634E+02 -.712E+02 -.362E+02   -.688E+02 0.726E+02 0.383E+02   0.536E+01 -.137E+01 -.210E+01
   -.641E+02 0.300E+01 -.725E+02   0.695E+02 -.416E+01 0.747E+02   -.537E+01 0.115E+01 -.217E+01
   0.628E+02 0.281E+01 0.838E+02   -.682E+02 -.169E+01 -.860E+02   0.538E+01 -.113E+01 0.219E+01
   -.276E+02 0.780E+02 -.491E+02   0.327E+02 -.768E+02 0.477E+02   -.517E+01 -.120E+01 0.149E+01
   0.277E+02 0.112E+03 -.157E+02   -.299E+02 -.115E+03 0.120E+02   0.222E+01 0.340E+01 0.371E+01
   0.269E+02 0.384E+02 -.555E+02   -.298E+02 -.338E+02 0.558E+02   0.292E+01 -.465E+01 -.289E+00
   0.128E+01 0.973E+02 -.887E+02   -.121E+01 -.997E+02 0.937E+02   -.896E-01 0.243E+01 -.493E+01
   0.635E+02 -.230E+03 -.416E+02   -.629E+02 0.233E+03 0.440E+02   -.578E+00 -.315E+01 -.240E+01
   -.516E+02 0.236E+03 0.108E+03   0.509E+02 -.239E+03 -.111E+03   0.618E+00 0.400E+01 0.249E+01
   -.608E+02 -.182E+03 0.198E+03   0.601E+02 0.185E+03 -.199E+03   0.592E+00 -.379E+01 0.161E+01
   0.622E+02 0.159E+03 -.180E+03   -.616E+02 -.163E+03 0.182E+03   -.578E+00 0.366E+01 -.155E+01
   0.617E+02 0.747E+02 0.217E+03   -.611E+02 -.742E+02 -.221E+03   -.581E+00 -.473E+00 0.399E+01
   -.581E+02 -.113E+03 -.244E+03   0.575E+02 0.113E+03 0.248E+03   0.509E+00 0.575E+00 -.413E+01
   -.634E+02 -.785E+02 0.218E+03   0.628E+02 0.780E+02 -.222E+03   0.591E+00 0.497E+00 0.393E+01
   0.524E+02 0.334E+02 -.252E+03   -.517E+02 -.332E+02 0.256E+03   -.618E+00 -.134E+00 -.474E+01
   0.605E+02 -.261E+03 0.615E+02   -.599E+02 0.264E+03 -.640E+02   -.573E+00 -.329E+01 0.250E+01
   -.622E+02 0.235E+03 -.491E+02   0.616E+02 -.238E+03 0.514E+02   0.580E+00 0.316E+01 -.240E+01
   -.617E+02 -.152E+03 -.173E+03   0.610E+02 0.156E+03 0.175E+03   0.586E+00 -.369E+01 -.159E+01
   0.660E+02 0.158E+03 0.220E+03   -.654E+02 -.162E+03 -.222E+03   -.516E+00 0.387E+01 0.156E+01
   0.144E+03 -.171E+03 0.750E+02   -.147E+03 0.172E+03 -.763E+02   0.296E+01 -.701E+00 0.127E+01
   -.139E+03 0.202E+03 -.111E+02   0.142E+03 -.203E+03 0.126E+02   -.344E+01 0.961E+00 -.146E+01
   0.143E+03 0.308E+02 -.187E+03   -.146E+03 -.300E+02 0.188E+03   0.299E+01 -.804E+00 -.124E+01
   -.141E+03 -.481E+02 0.203E+03   0.144E+03 0.474E+02 -.204E+03   -.299E+01 0.746E+00 0.131E+01
   0.142E+03 0.142E+03 0.105E+03   -.145E+03 -.144E+03 -.105E+03   0.298E+01 0.146E+01 -.651E-01
   -.138E+03 -.177E+03 -.147E+03   0.141E+03 0.179E+03 0.147E+03   -.307E+01 -.150E+01 -.732E-01
   -.144E+03 -.151E+03 0.109E+03   0.147E+03 0.152E+03 -.109E+03   -.296E+01 -.145E+01 -.278E-01
   0.135E+03 0.115E+03 -.164E+03   -.138E+03 -.116E+03 0.164E+03   0.344E+01 0.175E+01 -.104E+00
   0.141E+03 -.200E+03 -.581E+02   -.144E+03 0.200E+03 0.594E+02   0.301E+01 -.760E+00 -.131E+01
   -.143E+03 0.177E+03 0.658E+02   0.146E+03 -.178E+03 -.671E+02   -.299E+01 0.673E+00 0.131E+01
   -.142E+03 -.211E+02 -.176E+03   0.145E+03 0.204E+02 0.177E+03   -.298E+01 0.778E+00 -.123E+01
   0.143E+03 0.413E+02 0.223E+03   -.146E+03 -.406E+02 -.224E+03   0.306E+01 -.708E+00 0.133E+01
   0.463E+02 -.346E+02 0.500E+02   -.443E+02 0.283E+02 -.526E+02   -.206E+01 0.638E+01 0.259E+01
   -.457E+02 0.669E+02 -.820E-01   0.438E+02 -.606E+02 0.262E+01   0.193E+01 -.640E+01 -.256E+01
   0.460E+02 -.110E+02 -.559E+02   -.440E+02 0.163E+02 0.517E+02   -.206E+01 -.541E+01 0.426E+01
   -.445E+02 -.600E+01 0.669E+02   0.425E+02 0.673E+00 -.628E+02   0.206E+01 0.536E+01 -.421E+01
   0.466E+02 0.469E+02 0.249E+01   -.445E+02 -.459E+02 0.419E+01   -.207E+01 -.967E+00 -.673E+01
   -.415E+02 -.743E+02 -.522E+02   0.393E+02 0.734E+02 0.456E+02   0.216E+01 0.968E+00 0.675E+01
   -.452E+02 -.613E+02 0.328E+01   0.431E+02 0.603E+02 0.350E+01   0.206E+01 0.971E+00 -.683E+01
   0.470E+02 0.339E+02 -.565E+02   -.451E+02 -.329E+02 0.498E+02   -.193E+01 -.989E+00 0.680E+01
   0.448E+02 -.609E+02 -.275E+02   -.427E+02 0.546E+02 0.300E+02   -.205E+01 0.632E+01 -.253E+01
   -.457E+02 0.426E+02 0.367E+02   0.437E+02 -.362E+02 -.393E+02   0.206E+01 -.640E+01 0.255E+01
   -.459E+02 0.203E+02 -.425E+02   0.438E+02 -.256E+02 0.383E+02   0.208E+01 0.533E+01 0.422E+01
   0.450E+02 0.877E+01 0.883E+02   -.429E+02 -.346E+01 -.842E+02   -.217E+01 -.535E+01 -.420E+01
   0.272E+02 0.324E+03 -.208E+03   -.266E+02 -.324E+03 0.208E+03   -.655E+00 -.198E+00 0.192E+00
   0.147E+01 -.523E+02 -.278E+02   -.157E+01 0.294E+02 0.144E+02   0.981E-01 0.230E+02 0.135E+02
   0.165E+02 0.337E+01 0.791E+02   -.171E+02 0.201E+02 -.663E+02   0.594E+00 -.236E+02 -.129E+02
   -.313E-01 0.524E+02 -.315E+02   0.334E-01 -.293E+02 0.182E+02   -.372E-02 -.231E+02 0.134E+02
   -.186E+01 -.907E+02 0.553E+02   0.192E+01 0.684E+02 -.424E+02   -.496E-01 0.224E+02 -.129E+02
   -.180E+01 -.860E+00 0.578E+02   0.192E+01 0.101E+01 -.312E+02   -.123E+00 -.151E+00 -.267E+02
   -.106E+02 -.626E+02 -.397E+02   0.111E+02 0.636E+02 0.129E+02   -.582E+00 -.963E+00 0.269E+02
   0.117E+03 -.301E+03 0.476E+02   -.141E+03 0.302E+03 -.615E+02   0.239E+02 -.136E+01 0.139E+02
   -.822E+02 0.246E+03 0.521E+02   0.104E+03 -.248E+03 -.407E+02   -.214E+02 0.174E+01 -.114E+02
   -.110E+03 -.144E+03 0.310E+03   0.134E+03 0.132E+03 -.318E+03   -.236E+02 0.113E+02 0.837E+01
   0.113E+03 0.114E+03 -.284E+03   -.137E+03 -.102E+03 0.292E+03   0.238E+02 -.114E+02 -.797E+01
   0.112E+03 0.189E+03 0.231E+03   -.136E+03 -.201E+03 -.225E+03   0.236E+02 0.126E+02 -.602E+01
   -.111E+03 -.239E+03 -.236E+03   0.135E+03 0.251E+03 0.230E+03   -.243E+02 -.125E+02 0.531E+01
   -.117E+03 -.191E+03 0.236E+03   0.141E+03 0.204E+03 -.230E+03   -.240E+02 -.127E+02 -.575E+01
   0.765E+02 0.923E+02 -.236E+03   -.979E+02 -.103E+03 0.231E+03   0.214E+02 0.107E+02 0.422E+01
   -.113E+03 0.302E+03 0.413E+02   0.137E+03 -.303E+03 -.551E+02   -.238E+02 0.121E+01 0.139E+02
   0.107E+03 -.340E+03 -.255E+02   -.131E+03 0.341E+03 0.395E+02   0.236E+02 -.155E+01 -.140E+02
   -.113E+03 -.108E+03 -.279E+03   0.136E+03 0.964E+02 0.287E+03   -.236E+02 0.115E+02 -.788E+01
   0.121E+03 0.911E+02 0.323E+03   -.145E+03 -.803E+02 -.331E+03   0.243E+02 -.108E+02 0.802E+01
   0.807E-01 0.489E+03 -.284E+03   -.816E-01 -.491E+03 0.286E+03   -.601E-03 0.274E+01 -.159E+01
   0.156E+01 -.530E+03 0.307E+03   -.154E+01 0.533E+03 -.308E+03   -.268E-01 -.275E+01 0.157E+01
   0.101E+01 -.794E+01 0.551E+03   -.982E+00 0.791E+01 -.554E+03   -.238E-01 0.426E-01 0.320E+01
   -.599E+01 -.164E+03 -.581E+03   0.635E+01 0.164E+03 0.584E+03   -.369E+00 0.230E+00 -.308E+01
   -.682E+00 -.484E+03 -.269E+03   0.655E+00 0.487E+03 0.270E+03   0.241E-01 -.276E+01 -.163E+01
   -.507E+01 0.437E+03 0.418E+03   0.473E+01 -.440E+03 -.419E+03   0.336E+00 0.277E+01 0.136E+01
   -.268E+03 0.141E+03 -.154E+03   0.310E+03 -.152E+03 0.171E+03   -.415E+02 0.105E+02 -.174E+02
   0.271E+03 -.878E+02 0.217E+03   -.313E+03 0.979E+02 -.234E+03   0.419E+02 -.100E+02 0.167E+02
   0.269E+03 -.124E+03 -.183E+03   -.311E+03 0.134E+03 0.200E+03   0.416E+02 -.103E+02 -.173E+02
   -.269E+03 0.966E+02 0.198E+03   0.311E+03 -.106E+03 -.216E+03   -.417E+02 0.984E+01 0.175E+02
   0.267E+03 0.202E+03 -.456E+02   -.309E+03 -.223E+03 0.460E+02   0.415E+02 0.202E+02 -.342E+00
   -.269E+03 -.237E+03 -.356E+02   0.310E+03 0.256E+03 0.354E+02   -.419E+02 -.196E+02 0.227E+00
   -.490E+02 0.677E+03 -.373E+03   0.503E+02 -.696E+03 0.384E+03   -.127E+01 0.189E+02 -.104E+02
 -----------------------------------------------------------------------------------------------
   0.217E+01 -.234E+02 0.135E+02   -.142E-13 0.341E-12 0.625E-12   -.217E+01 0.234E+02 -.134E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.35941     -0.92796      5.93101        -0.003097      0.006609     -0.000038
     -2.68826     12.17325     13.49140         0.009851     -0.011302     -0.003321
      2.68238      0.93917      5.92372        -0.001309     -0.007612      0.004394
      0.00974     10.19805     13.51024        -0.006812      0.001979      0.009535
      0.00554      0.00374      7.53958         0.000435      0.003345     -0.004843
      2.69634     11.20985     11.81562        -0.006286     -0.002422      0.010815
      3.09850      4.15625      7.63355        -0.004768     -0.001586     -0.000604
     -0.34777      7.09633     11.86723        -0.001257     -0.000952      0.004283
      0.40064     -3.04203      9.48761        -0.010786      0.007132      0.001760
      2.26888     14.20037      9.91824         0.011637     -0.000324     -0.007801
      5.73171     -1.10638      2.32623        -0.007239     -0.006221     -0.001468
     -3.12799     12.27314     17.04443         0.009426      0.004446      0.003101
      2.26223      1.06415      2.28309         0.009980      0.003022      0.006053
      0.34901     10.07951     17.01677        -0.000601     -0.009239      0.005907
      4.96356     -4.13413      7.60207         0.010325      0.004403     -0.008340
     -2.28039     15.30253     11.83478        -0.003891      0.004552      0.004275
     -0.37035      3.03863      9.49369         0.009205     -0.007658      0.002971
      3.13047      8.18489      9.96003        -0.007793     -0.005978     -0.009023
     -1.80927      8.05359     15.03451        -0.018253     -0.012906      0.009025
     -3.28372      7.13421     14.59442        -0.014892     -0.001518      0.002101
     -3.42775      8.73588     15.38882        -0.001134      0.005456     -0.000720
     -2.82635      7.32724     16.31690        -0.023147     -0.004469     -0.001054
      4.73240      2.69249      7.67810         0.015264     -0.007786      0.003122
     -1.97464      8.55825     11.76889        -0.009958     -0.001400     -0.003298
      0.63302     13.53302     11.21922        -0.007759      0.011174      0.004222
      2.04154     -2.37055      8.19529         0.008726      0.004034     -0.005703
     -0.65184     -0.32155      3.53820         0.006603      0.005423     -0.005514
      3.26583     11.50294     15.81531        -0.006130     -0.006100      0.012443
      0.63012      0.29256      3.53052        -0.006603     -0.006068      0.001667
      1.98019     10.89583     15.80652         0.010404     -0.001775      0.002543
     -0.64174     13.84404     11.76047         0.011452      0.010953     -0.007603
      3.32331     -2.67796      7.66387        -0.008361      0.005437      0.001045
      6.01475      2.37968      8.20607        -0.008640      0.001645     -0.003445
     -3.26083      8.85587     11.24163         0.003852     -0.006489     -0.004046
      4.08413      3.89417      8.01183         0.004557      0.001145      0.003363
     -1.32199      7.35134     11.45732        -0.002664      0.004833      0.002529
      1.38521     -3.24886      9.07479         0.010605      0.003532     -0.008728
      1.28724     14.40923     10.33639        -0.007731      0.001234      0.005573
      6.71740     -0.64705      2.34184         0.011019      0.003821      0.006457
     -4.11308     11.81418     17.01625        -0.005168     -0.003145     -0.012525
      1.27679      0.60567      2.32280        -0.007263     -0.003519      0.002608
      1.32389     10.56046     17.00557         0.009784      0.000787     -0.010469
     -1.29877     15.04609     11.44355         0.012057     -0.008098     -0.000689
      3.97902     -3.87836      7.98660        -0.009002      0.012877     -0.001885
     -1.35596      3.25265      9.08691        -0.013132     -0.004702     -0.005216
      4.11552      7.97533     10.36938         0.002742      0.004139      0.006294
      4.74869      4.74529      8.87634         0.004374     -0.004790     -0.002300
     -1.98458      6.48841     10.60007        -0.005258     -0.006954     -0.002475
      2.04178     -4.42422      9.38831        -0.000059      0.012571     -0.002246
      0.63302     15.58704     10.03028        -0.000251      0.000326     -0.002442
      7.36356     -0.33568      1.15902         0.004880     -0.001577      0.004770
     -4.76841     11.49006     18.18646         0.001792      0.003162      0.009261
      0.61040      0.28484      1.15429         0.000670      0.000792      0.006137
      1.98298     10.86954     18.18398         0.007567     -0.003280      0.003151
     -0.64657     15.90187     10.57658         0.006876     -0.004256      0.001599
      3.32174     -4.73603      8.84835         0.000416      0.006334     -0.010520
     -2.00427      4.43068      9.41065         0.005090     -0.011887     -0.000310
      4.76696      6.79838     10.06215         0.006604     -0.002161     -0.001299
     -2.84052      7.81191     15.33366        -0.014133      0.000887      0.001475
      5.36533      0.77117      6.91081        -0.001176     -0.020647     -0.012245
     -2.63437     10.49500     12.50304         0.009365      0.023302     -0.000310
      2.68276     -0.75572      6.90636        -0.001669      0.022449     -0.012058
      0.00002     11.91781     12.51534         0.005952     -0.007167      0.010581
     -0.00027     -0.00356      5.57834        -0.001381     -0.000037      0.024500
      2.63994     11.24023     13.76339         0.007445     -0.004988     -0.022346
      4.36865      1.64961      6.86231        -0.011168      0.002216      0.000857
     -1.62855      9.63433     12.54839         0.012095     -0.005670     -0.004234
      0.99101     12.31200     11.72006         0.016724      0.002562      0.001098
      1.68371     -1.14615      7.69112        -0.012815      0.002633      0.002748
      7.03266     -0.49159      4.85376        -0.010598     -0.003031     -0.000759
     -4.39763     11.69730     14.51050         0.016350      0.005499      0.004144
      0.99557      0.47749      4.84084         0.009264      0.002492      0.001709
      1.63589     10.76488     14.48335        -0.005183     -0.007155      0.006574
      3.68166     -1.63080      6.85392         0.010129      0.001222     -0.004496
     -0.99362     12.80051     12.57138        -0.003125      0.006449      0.000426
     -1.66830      1.15573      7.69593         0.009542     -0.002101      0.001658
     -3.63166     10.08078     11.73165        -0.010061      0.004439     -0.005085
     -1.33502     -1.93578      7.58928        -0.001569      0.003412     -0.001817
     -4.01428     13.15556     11.80724        -0.008593     -0.003961     -0.005173
      4.01803      0.00660      4.23077         0.001411      0.015306     -0.001866
     -1.35605     11.38185     15.20044        -0.013319     -0.009042     -0.006847
      1.34579      1.94427      7.57380        -0.003460      0.008008     -0.011562
      1.37653      9.32918     11.64604        -0.003759     -0.013761      0.016034
     -1.36036      5.29950     10.27321         0.001303     -0.009302      0.012340
      4.11751      5.92520      9.21373         0.004998      0.010117     -0.007952
      1.40552     -5.29701     10.25042         0.001400      0.006125      0.005989
      1.26953     16.45985      9.17329         0.002095     -0.003205     -0.010986
      1.35662     10.55710     19.37622         0.001786     -0.013489     -0.000994
     -1.43300    -10.58962     19.36761        -0.001501      0.007910     -0.003139
      0.04590      8.68661     14.36160        -0.003299     -0.000459      0.008656
 -----------------------------------------------------------------------------------
    total drift:                                0.000477      0.000118      0.002544


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -633.09945473 eV

  energy  without entropy=     -633.09945473  energy(sigma->0) =     -633.09945473
 


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


    POTLOK:  cpu time    0.5969: real time    0.5973


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


 stress matrix after NEB project (eV)
     -1.77156     -0.43987     -1.49204
     -0.43987     -4.12537     -1.07521
     -1.49204     -1.07521     -5.37215
  FORCES: max atom, RMS     0.025537    0.013264
  FORCE total and by dimension    0.125831    0.024500
  Stress total and by dimension    7.494567    5.372147
 writing wavefunctions
     LOOP+:  cpu time   86.5328: real time   86.9307
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.377   0.466   8.204   9.048
  2        0.384   0.483   8.207   9.074
  3        0.374   0.460   8.202   9.036
  4        0.449   0.647   8.193   9.289
  5        0.377   0.466   8.204   9.048
  6        0.384   0.482   8.207   9.072
  7        0.633   0.048   0.000   0.680
  8        0.630   0.048   0.000   0.678
  9        0.633   0.048   0.000   0.681
 10        0.633   0.048   0.000   0.681
 11        0.633   0.048   0.000   0.681
 12        0.632   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.681
 14        0.630   0.049   0.000   0.678
 15        0.633   0.048   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.633   0.048   0.000   0.681
 18        0.632   0.048   0.000   0.681
 19        0.628   0.046   0.000   0.674
 20        0.641   0.043   0.000   0.684
 21        0.641   0.043   0.000   0.685
 22        0.641   0.043   0.000   0.684
 23        0.864   1.791   0.000   2.655
 24        0.862   1.787   0.000   2.650
 25        0.866   1.797   0.000   2.662
 26        0.865   1.792   0.000   2.657
 27        0.864   1.791   0.000   2.655
 28        0.866   1.794   0.000   2.660
 29        0.865   1.791   0.000   2.656
 30        0.862   1.787   0.000   2.649
 31        0.866   1.796   0.000   2.662
 32        0.865   1.793   0.000   2.657
 33        0.864   1.791   0.000   2.655
 34        0.866   1.794   0.000   2.660
 35        0.862   1.797   0.000   2.659
 36        0.862   1.792   0.000   2.654
 37        0.863   1.797   0.000   2.660
 38        0.863   1.799   0.000   2.662
 39        0.862   1.795   0.000   2.657
 40        0.864   1.802   0.000   2.666
 41        0.862   1.797   0.000   2.660
 42        0.862   1.792   0.000   2.653
 43        0.863   1.798   0.000   2.661
 44        0.863   1.797   0.000   2.660
 45        0.862   1.796   0.000   2.658
 46        0.864   1.802   0.000   2.666
 47        0.851   1.738   0.000   2.589
 48        0.850   1.733   0.000   2.583
 49        0.851   1.738   0.000   2.589
 50        0.851   1.738   0.000   2.589
 51        0.850   1.735   0.000   2.586
 52        0.852   1.739   0.000   2.591
 53        0.851   1.738   0.000   2.590
 54        0.850   1.733   0.000   2.583
 55        0.851   1.737   0.000   2.589
 56        0.851   1.739   0.000   2.590
 57        0.850   1.736   0.000   2.586
 58        0.852   1.739   0.000   2.591
 59        0.842   1.804   0.000   2.646
 60        1.251   2.582   0.000   3.833
 61        1.250   2.593   0.000   3.842
 62        1.251   2.583   0.000   3.834
 63        1.245   2.586   0.000   3.831
 64        1.251   2.582   0.000   3.833
 65        1.250   2.593   0.000   3.843
 66        1.245   2.607   0.000   3.852
 67        1.240   2.616   0.000   3.855
 68        1.244   2.615   0.000   3.859
 69        1.245   2.611   0.000   3.856
 70        1.245   2.611   0.000   3.856
 71        1.246   2.612   0.000   3.858
 72        1.246   2.607   0.000   3.853
 73        1.240   2.616   0.000   3.856
 74        1.245   2.611   0.000   3.857
 75        1.244   2.615   0.000   3.859
 76        1.245   2.611   0.000   3.856
 77        1.246   2.612   0.000   3.858
 78        1.599   3.519   0.000   5.118
 79        1.599   3.520   0.000   5.119
 80        1.599   3.520   0.000   5.118
 81        1.603   3.502   0.000   5.105
 82        1.599   3.520   0.000   5.118
 83        1.603   3.501   0.000   5.104
 84        1.559   3.581   0.000   5.140
 85        1.560   3.585   0.000   5.145
 86        1.560   3.584   0.000   5.144
 87        1.560   3.585   0.000   5.145
 88        1.559   3.580   0.000   5.139
 89        1.560   3.586   0.000   5.146
 90        1.602   3.193   0.000   4.795
------------------------------------------------
tot       87.251 162.108  49.218 298.577
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.426   1.455
  2        0.004   0.023   1.424   1.451
  3        0.004   0.023   1.431   1.458
  4        0.006  -0.001   0.755   0.760
  5        0.005   0.024   1.426   1.455
  6        0.004   0.023   1.425   1.452
  7        0.000   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.001
  9        0.000   0.000   0.000   0.001
 10        0.000   0.000   0.000   0.001
 11        0.000   0.000   0.000   0.001
 12        0.000   0.000   0.000   0.001
 13        0.000   0.000   0.000   0.001
 14        0.000   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.001
 16        0.000   0.000   0.000   0.001
 17        0.000   0.000   0.000   0.001
 18        0.000   0.000   0.000   0.001
 19        0.002   0.002   0.000   0.005
 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        0.003   0.007   0.000   0.010
 24        0.001   0.003   0.000   0.005
 25        0.002   0.004   0.000   0.006
 26        0.003   0.007   0.000   0.010
 27        0.003   0.007   0.000   0.010
 28        0.002   0.006   0.000   0.008
 29        0.003   0.007   0.000   0.010
 30        0.001   0.003   0.000   0.005
 31        0.002   0.004   0.000   0.006
 32        0.003   0.007   0.000   0.010
 33        0.003   0.007   0.000   0.010
 34        0.002   0.006   0.000   0.008
 35        0.001   0.003   0.000   0.004
 36        0.001   0.003   0.000   0.003
 37        0.001   0.003   0.000   0.004
 38        0.000   0.003   0.000   0.003
 39        0.001   0.003   0.000   0.004
 40        0.001   0.004   0.000   0.005
 41        0.001   0.003   0.000   0.004
 42        0.001   0.003   0.000   0.003
 43        0.000   0.003   0.000   0.003
 44        0.001   0.003   0.000   0.004
 45        0.001   0.003   0.000   0.004
 46        0.001   0.004   0.000   0.005
 47        0.000  -0.001   0.000  -0.001
 48        0.000  -0.001   0.000  -0.001
 49        0.000  -0.001   0.000  -0.001
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.001   0.000  -0.001
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.001   0.000  -0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.001   0.000  -0.001
 59        0.002   0.016   0.000   0.017
 60        0.023   0.066   0.000   0.090
 61        0.024   0.068   0.000   0.092
 62        0.023   0.066   0.000   0.090
 63       -0.003  -0.010   0.000  -0.012
 64        0.023   0.066   0.000   0.090
 65        0.024   0.068   0.000   0.091
 66        0.014   0.042   0.000   0.056
 67        0.007   0.023   0.000   0.030
 68        0.013   0.045   0.000   0.057
 69        0.013   0.040   0.000   0.054
 70        0.013   0.041   0.000   0.054
 71        0.014   0.036   0.000   0.050
 72        0.014   0.042   0.000   0.056
 73        0.007   0.023   0.000   0.030
 74        0.013   0.040   0.000   0.054
 75        0.013   0.045   0.000   0.058
 76        0.013   0.041   0.000   0.054
 77        0.014   0.037   0.000   0.051
 78        0.008   0.168   0.000   0.177
 79        0.008   0.162   0.000   0.170
 80        0.008   0.168   0.000   0.176
 81        0.009   0.219   0.000   0.228
 82        0.008   0.168   0.000   0.176
 83        0.009   0.221   0.000   0.230
 84        0.000  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 89        0.000  -0.000   0.000  -0.000
 90        0.008   0.627   0.000   0.635
------------------------------------------------
tot        0.400   2.742   7.887  11.029
 

 total amount of memory used by VASP on root node   190119. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37941. kBytes
   fftplans  :      11841. kBytes
   grid      :      38997. kBytes
   one-center:        279. kBytes
   wavefun   :      71061. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      165.464
                            User time (sec):      162.776
                          System time (sec):        2.687
                         Elapsed time (sec):      168.168
  
                   Maximum memory used (kb):      335780.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88597
                          Major page faults:            6
                 Voluntary context switches:        29687
