 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.24  20:31:41
 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 Co 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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   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     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     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 Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (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: Co  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: Co  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.402  0.107  0.303- 124 1.93 128 1.93 114 1.97 156 2.26 152 2.26
   2  0.099  0.894  0.698- 125 1.92 129 1.94 115 1.98 157 2.21 153 2.26
   3  0.250  0.196  0.302- 120 1.94 126 1.94 116 1.97 152 2.26 154 2.26
   4  0.250  0.803  0.697- 121 1.92 127 1.93 117 1.97 153 2.25 155 2.26
   5  0.098  0.196  0.392- 123 1.94 130 1.94 118 1.98 154 2.26 150 2.26
   6  0.401  0.803  0.607- 122 1.93 131 1.93 119 1.97 155 2.25 151 2.25
   7  0.902  0.107  0.303- 146 1.94 142 1.94 132 1.97 150 2.26 158 2.26
   8  0.596  0.893  0.697- 147 1.92 143 1.93 133 1.98 159 2.25 151 2.25
   9  0.750  0.197  0.303- 144 1.93 138 1.94 134 1.97 158 2.26 160 2.26
  10  0.748  0.804  0.699- 145 1.92 139 1.94 135 1.98 161 2.21 159 2.26
  11  0.598  0.196  0.393- 148 1.94 141 1.94 136 1.97 160 2.26 156 2.26
  12  0.898  0.800  0.601- 174 1.64 140 1.96 149 1.96 137 2.04 161 2.55 157 2.56
  13  0.316  0.379  0.386-  53 1.09
  14  0.184  0.621  0.612-  54 1.09
  15  0.123  0.113  0.492-  55 1.09
  16  0.376  0.886  0.507-  56 1.09
  17  0.377  0.008  0.121-  57 1.09
  18  0.123  0.989  0.877-  58 1.09
  19  0.184  0.111  0.119-  59 1.09
  20  0.316  0.887  0.880-  60 1.09
  21  0.377  0.008  0.387-  62 1.09
  22  0.126  0.995  0.615-  61 1.09
  23  0.124  0.380  0.491-  63 1.09
  24  0.376  0.621  0.507-  64 1.09
  25  0.816  0.379  0.388-  89 1.09
  26  0.680  0.620  0.616-  90 1.09
  27  0.623  0.112  0.492-  91 1.09
  28  0.876  0.887  0.510-  92 1.09
  29  0.876  0.008  0.119-  93 1.09
  30  0.622  0.993  0.879-  94 1.09
  31  0.684  0.113  0.121-  95 1.09
  32  0.814  0.888  0.878-  96 1.09
  33  0.878  0.008  0.388-  98 1.09
  34  0.621  0.992  0.613-  97 1.09
  35  0.622  0.379  0.492-  99 1.09
  36  0.876  0.622  0.509- 100 1.09
  37  0.994  0.761  0.472- 113 1.10
  38  0.055  0.720  0.405- 113 1.10
  39  0.111  0.769  0.493- 113 1.10
  40  0.067  0.812  0.450- 113 1.10
  41  0.410  0.315  0.392- 120 1.37  53 1.40  51 1.42
  42  0.090  0.685  0.607- 121 1.37  54 1.40  52 1.42
  43  0.286  0.894  0.578- 122 1.37  56 1.40  49 1.42
  44  0.214  0.106  0.421- 123 1.37  55 1.40  50 1.42
  45  0.002  0.077  0.183- 142 1.37  93 1.40  47 1.42
  46  0.496  0.923  0.816- 143 1.37  94 1.40  48 1.42
  47  0.089  0.106  0.183- 126 1.37  59 1.40  45 1.42
  48  0.410  0.893  0.816- 127 1.37  60 1.40  46 1.42
  49  0.215  0.924  0.608- 129 1.38  61 1.40  43 1.42
  50  0.286  0.078  0.393- 128 1.37  62 1.40  44 1.42
  51  0.497  0.315  0.422- 148 1.37  99 1.40  41 1.42
  52  0.003  0.685  0.578- 149 1.37 100 1.40  42 1.42
  53  0.382  0.377  0.408-  13 1.09  65 1.38  41 1.40
  54  0.118  0.623  0.591-  14 1.09  66 1.38  42 1.40
  55  0.178  0.091  0.468-  15 1.09  67 1.38  44 1.40
  56  0.322  0.909  0.531-  16 1.09  68 1.38  43 1.40
  57  0.443  0.031  0.122-  17 1.09  69 1.38  81 1.40
  58  0.056  0.967  0.876-  18 1.09  70 1.38  82 1.41
  59  0.118  0.089  0.120-  19 1.09  71 1.38  47 1.40
  60  0.382  0.909  0.878-  20 1.09  72 1.38  48 1.40
  61  0.180  0.971  0.593-  22 1.09  73 1.38  49 1.40
  62  0.323  0.031  0.408-  21 1.09  74 1.38  50 1.40
  63  0.057  0.378  0.468-  23 1.09  75 1.38  87 1.40
  64  0.442  0.622  0.531-  24 1.09  76 1.38  88 1.40
  65  0.441  0.438  0.454- 163 1.38  53 1.38 111 1.42
  66  0.058  0.562  0.546- 162 1.38  54 1.38 112 1.42
  67  0.215  0.046  0.484- 164 1.38  55 1.38  74 1.42
  68  0.286  0.955  0.516- 165 1.38  56 1.38  73 1.42
  69  0.472  0.016  0.062- 166 1.38  57 1.38 107 1.42
  70  0.027  0.983  0.937- 167 1.38  58 1.38 108 1.43
  71  0.058  0.044  0.060-  59 1.38 167 1.38 105 1.42
  72  0.441  0.954  0.939- 166 1.38  60 1.38 106 1.42
  73  0.216  0.986  0.547- 164 1.38  61 1.38  68 1.42
  74  0.286  0.016  0.454- 165 1.38  62 1.38  67 1.42
  75  0.028  0.439  0.484- 162 1.38  63 1.38 101 1.42
  76  0.471  0.561  0.516- 163 1.38  64 1.38 102 1.42
  77  0.911  0.316  0.393- 138 1.37  89 1.40  87 1.42
  78  0.587  0.684  0.609- 139 1.38  90 1.40  88 1.42
  79  0.784  0.893  0.579- 140 1.37  92 1.40  85 1.42
  80  0.714  0.107  0.422- 141 1.37  91 1.40  86 1.42
  81  0.503  0.078  0.184- 124 1.37  57 1.40  83 1.42
  82  0.996  0.920  0.813- 125 1.37  58 1.41  84 1.42
  83  0.590  0.107  0.184- 144 1.37  95 1.40  81 1.42
  84  0.909  0.893  0.814- 145 1.37  96 1.41  82 1.42
  85  0.712  0.922  0.607- 147 1.37  97 1.40  79 1.42
  86  0.787  0.078  0.394- 146 1.38  98 1.40  80 1.42
  87  0.998  0.316  0.421- 130 1.37  63 1.40  77 1.42
  88  0.501  0.684  0.579- 131 1.37  64 1.40  78 1.42
  89  0.882  0.378  0.409-  25 1.09 101 1.38  77 1.40
  90  0.615  0.622  0.594-  26 1.09 102 1.38  78 1.40
  91  0.678  0.091  0.469-  27 1.09 103 1.38  80 1.40
  92  0.821  0.909  0.532-  28 1.09 104 1.38  79 1.40
  93  0.942  0.031  0.121-  29 1.09 105 1.38  45 1.40
  94  0.556  0.969  0.878-  30 1.09 106 1.38  46 1.40
  95  0.618  0.091  0.122-  31 1.09 107 1.38  83 1.40
  96  0.880  0.909  0.876-  32 1.09 108 1.38  84 1.41
  97  0.676  0.969  0.591-  34 1.09 109 1.38  85 1.40
  98  0.823  0.031  0.410-  33 1.09 110 1.38  86 1.40
  99  0.556  0.378  0.469-  35 1.09 111 1.38  51 1.40
 100  0.943  0.623  0.532-  36 1.09 112 1.38  52 1.40
 101  0.941  0.439  0.455- 169 1.38  89 1.38  75 1.42
 102  0.556  0.561  0.547- 168 1.38  90 1.38  76 1.42
 103  0.714  0.046  0.485- 170 1.38  91 1.38 110 1.42
 104  0.785  0.954  0.517- 171 1.38  92 1.38 109 1.42
 105  0.971  0.015  0.060- 172 1.38  93 1.38  71 1.42
 106  0.527  0.984  0.939- 173 1.38  94 1.38  72 1.42
 107  0.558  0.045  0.061- 173 1.38  95 1.38  69 1.42
 108  0.940  0.954  0.937- 172 1.38  96 1.38  70 1.43
 109  0.714  0.984  0.546- 170 1.38  97 1.38 104 1.42
 110  0.786  0.016  0.455- 171 1.38  98 1.38 103 1.42
 111  0.526  0.439  0.484- 168 1.38  99 1.38  65 1.42
 112  0.972  0.562  0.516- 169 1.38 100 1.38  66 1.42
 113  0.057  0.765  0.455-  37 1.10  38 1.10  39 1.10  40 1.10
 114  0.427  0.209  0.354- 120 1.33 148 1.33   1 1.97
 115  0.073  0.792  0.645- 149 1.32 121 1.33   2 1.98
 116  0.250  0.145  0.353- 123 1.33 128 1.33   3 1.97
 117  0.250  0.855  0.646- 122 1.33 129 1.33   4 1.97
 118  0.073  0.145  0.289- 142 1.33 126 1.33   5 1.98
 119  0.426  0.855  0.709- 143 1.33 127 1.33   6 1.97
 120  0.369  0.247  0.350- 114 1.33  41 1.37   3 1.94
 121  0.131  0.753  0.648- 115 1.33  42 1.37   4 1.92
 122  0.306  0.851  0.604- 117 1.33  43 1.37   6 1.93
 123  0.194  0.148  0.395- 116 1.33  44 1.37   5 1.94
 124  0.496  0.104  0.253- 136 1.33  81 1.37   1 1.93
 125  0.004  0.894  0.745- 137 1.34  82 1.37   2 1.92
 126  0.131  0.148  0.251- 118 1.33  47 1.37   3 1.94
 127  0.369  0.851  0.748- 119 1.33  48 1.37   4 1.93
 128  0.306  0.103  0.350- 116 1.33  50 1.37   1 1.93
 129  0.195  0.898  0.651- 117 1.33  49 1.38   2 1.94
 130  0.005  0.247  0.395- 132 1.33  87 1.37   5 1.94
 131  0.494  0.753  0.605- 133 1.33  88 1.37   6 1.93
 132  0.928  0.209  0.354- 130 1.33 138 1.33   7 1.97
 133  0.571  0.791  0.647- 131 1.33 139 1.33   8 1.98
 134  0.750  0.145  0.355- 141 1.33 146 1.33   9 1.97
 135  0.747  0.854  0.646- 140 1.32 147 1.33  10 1.98
 136  0.573  0.145  0.291- 124 1.33 144 1.33  11 1.97
 137  0.926  0.853  0.707- 125 1.34 145 1.34  12 2.04
 138  0.869  0.248  0.351- 132 1.33  77 1.37   9 1.94
 139  0.628  0.753  0.652- 133 1.33  78 1.38  10 1.94
 140  0.803  0.851  0.605- 135 1.32  79 1.37  12 1.96
 141  0.694  0.149  0.396- 134 1.33  80 1.37  11 1.94
 142  0.995  0.103  0.251- 118 1.33  45 1.37   7 1.94
 143  0.503  0.897  0.748- 119 1.33  46 1.37   8 1.93
 144  0.631  0.149  0.253- 136 1.33  83 1.37   9 1.93
 145  0.867  0.852  0.746- 137 1.34  84 1.37  10 1.92
 146  0.807  0.104  0.351- 134 1.33  86 1.38   7 1.94
 147  0.691  0.895  0.649- 135 1.33  85 1.37   8 1.92
 148  0.504  0.247  0.396- 114 1.33  51 1.37  11 1.94
 149  0.997  0.753  0.605- 115 1.32  52 1.37  12 1.96
 150  0.000  0.111  0.388-   7 2.26   5 2.26
 151  0.499  0.889  0.611-   6 2.25   8 2.25
 152  0.306  0.111  0.221-   3 2.26   1 2.26
 153  0.194  0.887  0.778-   4 2.25   2 2.26
 154  0.194  0.277  0.387-   5 2.26   3 2.26
 155  0.305  0.722  0.611-   6 2.25   4 2.26
 156  0.500  0.111  0.389-  11 2.26   1 2.26
 157  0.006  0.907  0.625-   2 2.21  12 2.56
 158  0.805  0.111  0.222-   7 2.26   9 2.26
 159  0.693  0.892  0.779-   8 2.25  10 2.26
 160  0.695  0.277  0.389-  11 2.26   9 2.26
 161  0.804  0.717  0.627-  10 2.21  12 2.55
 162  0.086  0.500  0.530-  66 1.38  75 1.38
 163  0.413  0.500  0.469-  76 1.38  65 1.38
 164  0.180  0.031  0.531-  67 1.38  73 1.38
 165  0.321  0.970  0.470-  74 1.38  68 1.38
 166  0.414  0.970  0.000-  72 1.38  69 1.38
 167  0.086  0.028  0.998-  70 1.38  71 1.38
 168  0.584  0.500  0.531- 111 1.38 102 1.38
 169  0.913  0.500  0.471- 112 1.38 101 1.38
 170  0.679  0.030  0.530- 109 1.38 103 1.38
 171  0.821  0.970  0.472- 104 1.38 110 1.38
 172  0.913  0.970  0.998- 108 1.38 105 1.38
 173  0.586  0.030  1.000- 106 1.38 107 1.38
 174  0.873  0.755  0.516-  12 1.64
 

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      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032287  0.003765  0.006491      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    480
   number of dos      NEDOS =    301   number of ions     NIONS =    174
   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=  20281
   dimension x,y,z NGX =   120 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   240 NGYF=  336 NGZF=  336
   support grid    NGXF=   240 NGYF=  336 NGZF=  336
   ions per type =              12  28  73  36  12  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.88, 12.46, 12.46 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.76, 24.93, 24.92 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   115 NGY =  167 NGZ =  167
 SYSTEM =  unknown system                          
 POSCAR =  Co  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.  28.79 41.66 41.68*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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=  -0.548E-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 =  58.93  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   9.00  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 =     770.0000    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 =  0.52E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      38.22       257.94
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.797894  1.507801  8.661944  0.636635
  Thomas-Fermi vector in A             =   1.904700
 
 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           95
 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 :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors
    15.485900000 22.407200000 22.418200000     0.066296012  0.051850608  0.051821779


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03228744  0.00376463  0.00649149       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.40189416  0.10653370  0.30297810
   0.09894991  0.89410324  0.69791758
   0.25002663  0.19577722  0.30196965
   0.24976153  0.80318104  0.69657850
   0.09841711  0.19617171  0.39168507
   0.40068964  0.80338646  0.60701441
   0.90173116  0.10677931  0.30290400
   0.59623522  0.89344985  0.69688270
   0.75011551  0.19651560  0.30339786
   0.74782211  0.80403963  0.69893484
   0.59836809  0.19644927  0.39296248
   0.89796960  0.79964472  0.60097199
   0.31592632  0.37866392  0.38584164
   0.18411585  0.62086955  0.61199862
   0.12333863  0.11290665  0.49166897
   0.37621259  0.88626582  0.50745389
   0.37687781  0.00782560  0.12104065
   0.12344295  0.98879011  0.87710382
   0.18376875  0.11060513  0.11892580
   0.31600716  0.88667852  0.87974465
   0.37737059  0.00778374  0.38673091
   0.12592205  0.99510149  0.61506803
   0.12395958  0.37955408  0.49075017
   0.37599757  0.62097908  0.50737615
   0.81603689  0.37947549  0.38776371
   0.67977863  0.62022334  0.61614799
   0.62260424  0.11243675  0.49180319
   0.87631487  0.88652782  0.50971953
   0.87559039  0.00819728  0.11919009
   0.62201804  0.99263064  0.87921607
   0.68367972  0.11252885  0.12056648
   0.81404890  0.88849396  0.87755156
   0.87794394  0.00827339  0.38841771
   0.62097026  0.99189720  0.61258421
   0.62231748  0.37936311  0.49205297
   0.87646331  0.62213870  0.50914224
   0.99379848  0.76061777  0.47183367
   0.05452714  0.71958540  0.40452132
   0.11126124  0.76947345  0.49314175
   0.06661089  0.81214740  0.45024316
   0.41030020  0.31517604  0.39226547
   0.08985984  0.68491788  0.60651173
   0.28617284  0.89398956  0.57844247
   0.21408119  0.10647239  0.42148829
   0.00225034  0.07709440  0.18287647
   0.49599522  0.92256278  0.81576756
   0.08910416  0.10555633  0.18273707
   0.40975800  0.89309432  0.81583752
   0.21531600  0.92409558  0.60839131
   0.28617675  0.07751126  0.39266243
   0.49677980  0.31534407  0.42154737
   0.00309385  0.68487594  0.57801857
   0.38154477  0.37729007  0.40785035
   0.11827823  0.62266066  0.59076517
   0.17812805  0.09119083  0.46839581
   0.32216933  0.90883917  0.53124941
   0.44335055  0.03099724  0.12246834
   0.05646694  0.96650754  0.87566421
   0.11772838  0.08946164  0.12047527
   0.38154367  0.90853602  0.87804594
   0.18008455  0.97120466  0.59301838
   0.32259385  0.03106511  0.40846133
   0.05721337  0.37796679  0.46794030
   0.44190503  0.62229822  0.53138466
   0.44053930  0.43839124  0.45383441
   0.05844700  0.56178057  0.54550455
   0.21517681  0.04601979  0.48426934
   0.28620441  0.95471751  0.51593659
   0.47217241  0.01556448  0.06150416
   0.02732425  0.98266011  0.93664911
   0.05802782  0.04416791  0.05954633
   0.44108553  0.95421125  0.93888678
   0.21601363  0.98555319  0.54659798
   0.28610805  0.01581335  0.45419768
   0.02789957  0.43893652  0.48387446
   0.47051018  0.56119752  0.51597909
   0.91073991  0.31574602  0.39301637
   0.58696904  0.68441175  0.60916553
   0.78395715  0.89304703  0.57861814
   0.71426669  0.10658405  0.42242989
   0.50309566  0.07754154  0.18449434
   0.99626639  0.92045423  0.81341485
   0.58963562  0.10651652  0.18443941
   0.90892137  0.89315631  0.81361333
   0.71168294  0.92185402  0.60714344
   0.78652347  0.07773622  0.39372115
   0.99757236  0.31571689  0.42148777
   0.50120841  0.68442393  0.57886430
   0.88198286  0.37795736  0.40905884
   0.61468181  0.62200998  0.59384390
   0.67772480  0.09093142  0.46892543
   0.82148230  0.90873487  0.53247292
   0.94239766  0.03085842  0.12067789
   0.55569738  0.96920842  0.87779045
   0.61798656  0.09090347  0.12223877
   0.88023767  0.90928828  0.87595337
   0.67603419  0.96861875  0.59139947
   0.82285260  0.03134794  0.40977450
   0.55589758  0.37762791  0.46854920
   0.94284643  0.62291197  0.53185521
   0.94143501  0.43897876  0.45454126
   0.55596959  0.56120501  0.54697473
   0.71442597  0.04559348  0.48471397
   0.78527484  0.95439089  0.51682378
   0.97148735  0.01509305  0.05966760
   0.52710169  0.98432782  0.93877225
   0.55831660  0.04545442  0.06139378
   0.94023056  0.95386397  0.93678955
   0.71365687  0.98417682  0.54622072
   0.78593232  0.01588484  0.45528646
   0.52648139  0.43850264  0.48425535
   0.97190379  0.56186145  0.51613714
   0.05655670  0.76538265  0.45484027
   0.42731277  0.20873637  0.35364011
   0.07334850  0.79166812  0.64527494
   0.24996090  0.14489562  0.35338307
   0.25023608  0.85548257  0.64648343
   0.07252656  0.14472883  0.28928834
   0.42613120  0.85460577  0.70932873
   0.36935769  0.24693012  0.34994366
   0.13122033  0.75315134  0.64837492
   0.30565420  0.85137496  0.60407248
   0.19381372  0.14842207  0.39517008
   0.49598279  0.10350044  0.25258660
   0.00358462  0.89375091  0.74544333
   0.13052669  0.14778189  0.25086871
   0.36860331  0.85074947  0.74771261
   0.30622387  0.10329947  0.35028154
   0.19506538  0.89813812  0.65070949
   0.00477632  0.24749772  0.39528254
   0.49434912  0.75261827  0.60450519
   0.92753353  0.20917639  0.35384014
   0.57079086  0.79100158  0.64719546
   0.75032093  0.14530384  0.35460451
   0.74661417  0.85353648  0.64582995
   0.57301671  0.14529078  0.29090311
   0.92552746  0.85339077  0.70689570
   0.86947092  0.24755175  0.35083396
   0.62812046  0.75270319  0.65168737
   0.80314357  0.85132051  0.60517629
   0.69406413  0.14868954  0.39629773
   0.99520388  0.10325013  0.25112264
   0.50288554  0.89680142  0.74765249
   0.63087567  0.14872979  0.25256173
   0.86711640  0.85191854  0.74581230
   0.80662127  0.10365287  0.35135632
   0.69076563  0.89545212  0.64893874
   0.50419654  0.24722404  0.39564322
   0.99651547  0.75298868  0.60456583
   0.00033667  0.11102269  0.38778807
   0.49864908  0.88851472  0.61110107
   0.30592868  0.11051536  0.22148784
   0.19353054  0.88684696  0.77795735
   0.19430605  0.27687634  0.38688015
   0.30481068  0.72238890  0.61108967
   0.49996688  0.11120873  0.38870946
   0.00640802  0.90747646  0.62461515
   0.80531722  0.11110929  0.22225791
   0.69338076  0.89157572  0.77862274
   0.69454306  0.27744972  0.38869236
   0.80383128  0.71683561  0.62710260
   0.08621587  0.50038843  0.52958645
   0.41270837  0.49974228  0.46942188
   0.18039723  0.03110275  0.53065346
   0.32145814  0.97001290  0.46987014
   0.41359478  0.96987061  0.00027362
   0.08585033  0.02778089  0.99796827
   0.58411339  0.49987678  0.53084002
   0.91345879  0.50040329  0.47079412
   0.67859794  0.02992623  0.53036689
   0.82143660  0.97043771  0.47152429
   0.91275585  0.96984465  0.99818333
   0.58577803  0.02984216  0.99998517
   0.87273311  0.75491178  0.51613714
 
 position of ions in cartesian coordinates  (Angst):
   5.16440000 -0.99635000  5.84654000
  -2.59118000 12.14263000 13.46765000
   2.58361000  1.00110000  5.82708000
  -0.01632000 10.13391000 13.44181000
   0.00297000  0.01275000  7.55831000
   2.55182000 11.13393000 11.71350000
  12.90438000 -0.99006000  5.84511000
   5.11410000 12.13959000 13.44768000
  10.32233000  1.00166000  5.85464000
   7.68828000 10.12683000 13.48728000
   7.74114000  0.00473000  7.58296000
  10.27797000 11.11781000 11.59690000
   2.91282000  4.13932000  7.44555000
  -0.34126000  7.01636000 11.80968000
   0.34664000 -2.95169000  9.48769000
   2.21494000 14.08508000  9.79229000
   5.50324000 -1.17112000  2.33571000
  -2.92058000 12.25848000 16.92539000
   2.25152000  1.13989000  2.29490000
   0.31961000  9.95649000 16.97635000
   4.82449000 -4.12503000  7.46271000
  -2.22152000 15.31131000 11.86891000
  -0.33333000  2.99314000  9.46996000
   2.90024000  8.18161000  9.79079000
  10.65041000  4.13602000  7.48264000
   7.32548000  6.95586000 11.88975000
   8.07909000 -2.96364000  9.49028000
   9.95294000 14.06573000  9.83601000
  13.23007000 -1.14228000  2.30000000
   4.78488000 12.32048000 16.96615000
   9.98386000  1.16447000  2.32656000
   8.03319000 10.02127000 16.93403000
  12.57069000 -4.13288000  7.49526000
   5.45948000 15.26760000 11.82098000
   7.38132000  2.97441000  9.49510000
  10.64283000  8.18779000  9.82487000
  12.19691000 11.68450000  9.10493000
  -2.06815000 11.51940000  7.80601000
  -1.54801000 11.64477000  9.51611000
  -2.23936000 13.07133000  8.68830000
   4.52244000  2.65491000  7.56951000
  -1.95293000  8.50283000 11.70380000
   0.61713000 13.46799000 11.16215000
   1.94990000 -2.31488000  8.13342000
  -0.63773000 -0.31671000  3.52895000
   3.17907000 11.46621000 15.74179000
   0.63378000  0.31830000  3.52626000
   1.91990000 10.80957000 15.74314000
  -0.63566000 13.80518000 11.74007000
   3.21600000 -2.63907000  7.57717000
   5.78556000  2.33320000  8.13456000
  -3.22285000  8.81858000 11.15397000
   3.87568000  3.86413000  7.87025000
  -1.31060000  7.29222000 11.39994000
   1.31159000 -3.17634000  9.03859000
   1.25797000 14.32301000 10.25147000
   6.46881000 -0.67127000  2.36326000
  -3.89622000 11.77855000 16.89761000
   1.27969000  0.65209000  2.32480000
   1.28217000 10.46184000 16.94357000
  -1.26378000 15.02452000 11.44342000
   3.85966000 -3.84839000  7.88204000
  -1.30390000  3.21133000  9.02980000
   3.85542000  7.94413000 10.25408000
   4.51189000  4.71294000  8.75760000
  -1.96221000  6.44029000 10.52655000
   1.96153000 -4.35811000  9.34490000
   0.62153000 15.51429000  9.95598000
   7.11271000 -0.33717000  1.18684000
  -4.54701000 11.46024000 18.07443000
   0.63014000  0.32120000  1.14906000
   1.92850000 10.80220000 18.11761000
  -0.62468000 15.85980000 10.54765000
   3.21605000 -4.69617000  8.76461000
  -1.95724000  4.39120000  9.33728000
   4.49676000  6.75547000  9.95680000
  12.26878000  2.65925000  7.58400000
   5.73971000  8.46207000 11.75501000
   8.32776000 13.44506000 11.16554000
   9.69300000 -2.32286000  8.15159000
   7.11297000 -0.32474000  3.56017000
  10.93777000 11.44543000 15.69639000
   8.37807000  0.32075000  3.55911000
   9.65548000 10.83567000 15.70022000
   7.06007000 13.76916000 11.71599000
  10.96100000 -2.64583000  7.59760000
  13.53997000  2.34216000  8.13341000
   4.48989000  8.79912000 11.17029000
  11.62056000  3.86555000  7.89357000
   6.37039000  7.24352000 11.45935000
   9.04760000 -3.18800000  9.04881000
   8.98739000 14.30709000 10.27508000
  14.20199000 -0.65446000  2.32871000
   3.82231000 11.81503000 16.93864000
   9.01834000  0.66458000  2.35883000
   9.00835000 10.50184000 16.90319000
   6.42734000 14.98496000 11.41218000
  11.60249000 -3.85669000  7.90738000
   6.41798000  3.19702000  9.04155000
  11.61014000  7.95256000 10.26316000
  12.26536000  4.71816000  8.77124000
   5.74007000  6.41114000 10.55492000
   9.69281000 -4.37254000  9.35348000
   8.34864000 15.49716000  9.97310000
  14.85102000 -0.32725000  1.15140000
   3.18268000 11.47376000 18.11540000
   8.36945000  0.32930000  1.18471000
   9.66453000 10.81778000 18.07714000
   7.08632000 15.83336000 10.54037000
  10.95328000 -4.70668000  8.78562000
   5.76389000  4.37731000  9.34463000
  12.25916000  6.76849000  9.95985000
  -2.28558000 11.97942000  8.77701000
   5.16191000  0.71524000  6.82416000
  -2.58580000 10.44788000 12.45181000
   2.58179000 -0.70277000  6.81920000
  -0.01526000 11.85473000 12.47513000
   0.00010000  0.00589000  5.58237000
   2.54853000 11.13673000 13.68785000
   4.17486000  1.60638000  6.75283000
  -1.59766000  9.55618000 12.51163000
   0.96318000 12.23468000 11.65673000
   1.59518000 -1.08872000  7.62556000
   6.75952000 -0.50379000  4.87414000
  -4.18988000 11.60657000 14.38475000
   0.98963000  0.50085000  4.84099000
   1.56849000 10.62429000 14.42854000
   3.56903000 -1.59408000  6.75935000
  -0.99124000 12.75712000 12.55668000
  -1.58963000  1.11510000  7.62773000
   4.14045000 10.03190000 11.66508000
  12.90662000  0.72281000  6.82802000
   5.11431000 10.41170000 12.48887000
  10.32610000 -0.70726000  6.84277000
   7.67834000 11.81868000 12.46252000
   7.74501000  0.00045000  5.61353000
  10.29157000 11.13673000 13.64090000
  11.91565000  1.61032000  6.77001000
   6.08989000  9.50939000 12.57555000
   8.66454000 12.22120000 11.67803000
   9.33840000 -1.09530000  7.64732000
  14.49484000 -0.49309000  4.84589000
   3.52862000 11.64991000 14.42738000
   8.73115000  0.50313000  4.87366000
   9.29029000 10.67143000 14.39187000
  11.31444000 -1.59816000  6.78009000
   6.69667000 12.71702000 12.52251000
   6.14412000  1.10500000  7.63469000
  11.91583000 10.03947000 11.66625000
  -1.28486000 -1.83905000  7.48311000
   3.83734000 12.98316000 11.79236000
   3.87851000 -0.00202000  4.27403000
  -1.31449000 11.09154000 15.01217000
   1.29088000  1.86235000  7.46559000
   1.26671000  9.28592000 11.79214000
   6.44950000 -1.84515000  7.50089000
  -3.86958000 13.25498000 12.05314000
  11.60846000  0.00264000  4.28889000
   6.41215000 11.18939000 15.02501000
   9.03133000  1.85497000  7.50056000
   8.96753000  8.98435000 12.10114000
  -1.33174000  5.25084000 10.21938000
   3.88142000  5.90515000  9.05839000
   1.34180000 -5.20564000 10.23997000
   1.24680000 16.36671000  9.06704000
   3.88733000 21.58281000  0.00528000
  -1.32117000-10.47348000 19.25770000
   6.37674000  5.22552000 10.24357000
  11.63073000  5.90461000  9.08487000
   9.06068000 -5.22864000 10.23444000
   8.98404000 16.35778000  9.09896000
   9.03896000 10.49110000 19.26185000
   6.41010000-10.45002000 19.29662000
  10.22244000 11.06510000  9.95985000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  179123
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:  179090

 maximum and minimum number of plane-waves per node :     17930    17895

 maximum number of plane-waves:    179123
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   41   IZMAX=   41
   IXMIN=  -29   IYMIN=  -41   IZMIN=  -41

 NGX is ok and might be reduce to 116
 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   364395. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      80900. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        559. kBytes
   wavefun   :     166716. kBytes
 
     INWAV:  cpu time   22.0180: real time   22.0537
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 83   NGZ = 83
  (NGX  =240   NGY  =336   NGZ  =336)
  gives a total of 392673 points

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


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


 Maximum index for augmentation-charges          835 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0109: real time    0.0110


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


    POTLOK:  cpu time    1.1477: real time    1.1518
    SETDIJ:  cpu time    0.0360: real time    0.0380
    TRIAL :  cpu time   37.3234: real time   37.4541
    CORREC:  cpu time   11.2378: real time   11.2636
    CHARGE:  cpu time    2.6933: real time    2.7115
    --------------------------------------------
      LOOP:  cpu time   52.5055: real time   52.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245930E+04  (-0.1115932E-05)
 number of electron     770.0000035 magnetization      -2.0000002
 augmentation part       74.2966842 magnetization      -1.0006150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       413.43553199
  Ewald energy   TEWEN  =     91735.38230043
  -Hartree energ DENC   =   -127785.60911253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2624.73243263
  PAW double counting   =     72896.58609892   -73664.86795118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8378.09931470
  atomic energy  EATOM  =     40912.50966315
  ---------------------------------------------------
  free energy    TOTEN  =     -1245.93035128 eV

  energy without entropy =    -1245.93035128  energy(sigma->0) =    -1245.93035128


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




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


    POTLOK:  cpu time    1.2004: real time    1.2101
    SETDIJ:  cpu time    0.0344: real time    0.0347
    TRIAL :  cpu time   37.4298: real time   37.5137
    CORREC:  cpu time   11.1506: real time   11.1625
    CHARGE:  cpu time    2.7115: real time    2.7140
    --------------------------------------------
      LOOP:  cpu time   52.5275: real time   52.6363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140186E-05  (-0.4424980E-06)
 number of electron     770.0000035 magnetization      -2.0000002
 augmentation part       74.2967476 magnetization      -1.0006252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       413.43553199
  Ewald energy   TEWEN  =     91735.38230043
  -Hartree energ DENC   =   -127785.59575207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2624.73159187
  PAW double counting   =     72896.60250327   -73664.88188392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8378.11430715
  atomic energy  EATOM  =     40912.50966315
  ---------------------------------------------------
  free energy    TOTEN  =     -1245.93035242 eV

  energy without entropy =    -1245.93035242  energy(sigma->0) =    -1245.93035242


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0782: real time    1.0791
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time   37.4064: real time   37.4495
    CORREC:  cpu time   11.0844: real time   11.1021
    CHARGE:  cpu time    2.7054: real time    2.7090
    --------------------------------------------
      LOOP:  cpu time   52.3114: real time   52.3767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4403846E-06  (-0.1845873E-06)
 number of electron     770.0000035 magnetization      -2.0000002
 augmentation part       74.2967377 magnetization      -1.0006230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       413.43553199
  Ewald energy   TEWEN  =     91735.38230043
  -Hartree energ DENC   =   -127785.60827316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2624.73198118
  PAW double counting   =     72896.61843782   -73664.89977158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8378.10022270
  atomic energy  EATOM  =     40912.50966315
  ---------------------------------------------------
  free energy    TOTEN  =     -1245.93035287 eV

  energy without entropy =    -1245.93035287  energy(sigma->0) =    -1245.93035287


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


  average scaling for gradient   0.9899


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -90.8616       2 -90.9633       3 -90.8651       4 -90.8921       5 -90.8689
       6 -90.8707       7 -90.8679       8 -90.8914       9 -90.8652      10 -90.9663
      11 -90.8628      12 -92.5774      13 -40.7618      14 -40.7957      15 -40.7596
      16 -40.7455      17 -40.7911      18 -40.8928      19 -40.8343      20 -40.8007
      21 -40.7627      22 -40.6415      23 -40.7809      24 -40.7484      25 -40.7665
      26 -40.6369      27 -40.7808      28 -40.6651      29 -40.8339      30 -40.7999
      31 -40.7917      32 -40.8937      33 -40.7700      34 -40.8049      35 -40.7559
      36 -40.6432      37 -39.0274      38 -39.1957      39 -39.2262      40 -39.2005
      41 -58.1536      42 -58.2199      43 -58.1361      44 -58.1546      45 -58.2227
      46 -58.1854      47 -58.2209      48 -58.1879      49 -58.1310      50 -58.1531
      51 -58.1526      52 -58.2215      53 -57.4082      54 -57.4494      55 -57.4031
      56 -57.3851      57 -57.4315      58 -57.5707      59 -57.4978      60 -57.4434
      61 -57.3346      62 -57.4074      63 -57.4312      64 -57.3904      65 -58.9573
      66 -59.0033      67 -58.9554      68 -58.9424      69 -58.9864      70 -59.1538
      71 -59.0584      72 -58.9967      73 -58.9190      74 -58.9578      75 -58.9827
      76 -58.9454      77 -58.1697      78 -58.1350      79 -58.2383      80 -58.1714
      81 -58.1708      82 -58.3663      83 -58.1737      84 -58.3644      85 -58.2334
      86 -58.1762      87 -58.1723      88 -58.1420      89 -57.4235      90 -57.3324
      91 -57.4302      92 -57.4191      93 -57.4987      94 -57.4406      95 -57.4350
      96 -57.5677      97 -57.4615      98 -57.4328      99 -57.3996     100 -57.4013
     101 -58.9772     102 -58.9164     103 -58.9843     104 -59.0030     105 -59.0588
     106 -58.9948     107 -58.9885     108 -59.1528     109 -59.0146     110 -58.9845
     111 -58.9533     112 -58.9909     113 -55.5488     114 -73.6208     115 -73.7949
     116 -73.6195     117 -73.6277     118 -73.6609     119 -73.6432     120 -73.1624
     121 -73.2638     122 -73.1687     123 -73.1607     124 -73.1753     125 -73.4275
     126 -73.1959     127 -73.1934     128 -73.1636     129 -73.1651     130 -73.1698
     131 -73.1688     132 -73.6271     133 -73.6263     134 -73.6315     135 -73.8068
     136 -73.6315     137 -73.9242     138 -73.1700     139 -73.1657     140 -73.3460
     141 -73.1698     142 -73.1948     143 -73.1963     144 -73.1741     145 -73.4277
     146 -73.1704     147 -73.2699     148 -73.1584     149 -73.3223     150 -98.5421
     151 -98.5475     152 -98.5343     153 -98.5552     154 -98.5397     155 -98.5478
     156 -98.5278     157 -98.1194     158 -98.5443     159 -98.5482     160 -98.5296
     161 -98.1344     162 -80.4538     163 -80.4134     164 -80.4014     165 -80.4149
     166 -80.4585     167 -80.5675     168 -80.3989     169 -80.4329     170 -80.4611
     171 -80.4388     172 -80.5682     173 -80.4586     174 -78.6335
 
 
 
 E-fermi :  -2.6428     XC(G=0):  -3.2145     alpha+bet : -2.5196


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4887      1.00000
      2     -26.3973      1.00000
      3     -26.3759      1.00000
      4     -26.3729      1.00000
      5     -26.3435      1.00000
      6     -26.3386      1.00000
      7     -26.1576      1.00000
      8     -26.0853      1.00000
      9     -26.0266      1.00000
     10     -25.9759      1.00000
     11     -25.9643      1.00000
     12     -25.9302      1.00000
     13     -25.9123      1.00000
     14     -25.8342      1.00000
     15     -25.8313      1.00000
     16     -25.8184      1.00000
     17     -25.8131      1.00000
     18     -25.7973      1.00000
     19     -25.6154      1.00000
     20     -25.5262      1.00000
     21     -25.5013      1.00000
     22     -25.4989      1.00000
     23     -25.4716      1.00000
     24     -25.4664      1.00000
     25     -21.0026      1.00000
     26     -20.9246      1.00000
     27     -20.8654      1.00000
     28     -20.8240      1.00000
     29     -20.8043      1.00000
     30     -20.7993      1.00000
     31     -20.7852      1.00000
     32     -20.7681      1.00000
     33     -20.7668      1.00000
     34     -20.7556      1.00000
     35     -20.6848      1.00000
     36     -20.6598      1.00000
     37     -20.4658      1.00000
     38     -20.3764      1.00000
     39     -20.3688      1.00000
     40     -20.3617      1.00000
     41     -20.3217      1.00000
     42     -20.3157      1.00000
     43     -20.0708      1.00000
     44     -19.8769      1.00000
     45     -19.8025      1.00000
     46     -19.7855      1.00000
     47     -19.7807      1.00000
     48     -19.7335      1.00000
     49     -19.7255      1.00000
     50     -18.3828      1.00000
     51     -18.3434      1.00000
     52     -18.3280      1.00000
     53     -18.2975      1.00000
     54     -18.2737      1.00000
     55     -18.2483      1.00000
     56     -18.2274      1.00000
     57     -18.1517      1.00000
     58     -18.1170      1.00000
     59     -18.1053      1.00000
     60     -18.0960      1.00000
     61     -18.0910      1.00000
     62     -18.0500      1.00000
     63     -18.0374      1.00000
     64     -17.9613      1.00000
     65     -17.9504      1.00000
     66     -17.9036      1.00000
     67     -17.8208      1.00000
     68     -17.8076      1.00000
     69     -17.7961      1.00000
     70     -17.7692      1.00000
     71     -17.7661      1.00000
     72     -17.6123      1.00000
     73     -17.5860      1.00000
     74     -17.3128      1.00000
     75     -17.2501      1.00000
     76     -17.2089      1.00000
     77     -17.2045      1.00000
     78     -17.1433      1.00000
     79     -17.1249      1.00000
     80     -16.9578      1.00000
     81     -16.8812      1.00000
     82     -16.8737      1.00000
     83     -16.8586      1.00000
     84     -16.8203      1.00000
     85     -16.8134      1.00000
     86     -15.1327      1.00000
     87     -15.1008      1.00000
     88     -15.0540      1.00000
     89     -15.0470      1.00000
     90     -15.0190      1.00000
     91     -15.0050      1.00000
     92     -14.9869      1.00000
     93     -14.9732      1.00000
     94     -14.9476      1.00000
     95     -14.9336      1.00000
     96     -14.9055      1.00000
     97     -14.8863      1.00000
     98     -14.8021      1.00000
     99     -14.7198      1.00000
    100     -14.7105      1.00000
    101     -14.6980      1.00000
    102     -14.6655      1.00000
    103     -14.6624      1.00000
    104     -14.5247      1.00000
    105     -13.7144      1.00000
    106     -13.6489      1.00000
    107     -13.6054      1.00000
    108     -13.5784      1.00000
    109     -13.5422      1.00000
    110     -13.5115      1.00000
    111     -13.4461      1.00000
    112     -13.4256      1.00000
    113     -13.4173      1.00000
    114     -13.3803      1.00000
    115     -13.3442      1.00000
    116     -13.3321      1.00000
    117     -13.3000      1.00000
    118     -13.2185      1.00000
    119     -13.2054      1.00000
    120     -13.1473      1.00000
    121     -13.1386      1.00000
    122     -13.1137      1.00000
    123     -12.6895      1.00000
    124     -12.6239      1.00000
    125     -12.5859      1.00000
    126     -12.5510      1.00000
    127     -12.5223      1.00000
    128     -12.5091      1.00000
    129     -12.4594      1.00000
    130     -12.4323      1.00000
    131     -12.3838      1.00000
    132     -12.3479      1.00000
    133     -12.3415      1.00000
    134     -12.3065      1.00000
    135     -11.9578      1.00000
    136     -11.8178      1.00000
    137     -11.7288      1.00000
    138     -11.6872      1.00000
    139     -11.6034      1.00000
    140     -11.5679      1.00000
    141     -11.0681      1.00000
    142     -10.8800      1.00000
    143     -10.7548      1.00000
    144     -10.7056      1.00000
    145     -10.6688      1.00000
    146     -10.6337      1.00000
    147     -10.6054      1.00000
    148     -10.5559      1.00000
    149     -10.4578      1.00000
    150     -10.4361      1.00000
    151     -10.4266      1.00000
    152     -10.3973      1.00000
    153     -10.3627      1.00000
    154     -10.3479      1.00000
    155     -10.3449      1.00000
    156     -10.3255      1.00000
    157     -10.2458      1.00000
    158     -10.1819      1.00000
    159     -10.1747      1.00000
    160     -10.1687      1.00000
    161     -10.1507      1.00000
    162     -10.1414      1.00000
    163     -10.1168      1.00000
    164     -10.0872      1.00000
    165     -10.0732      1.00000
    166     -10.0521      1.00000
    167     -10.0261      1.00000
    168      -9.9971      1.00000
    169      -9.9690      1.00000
    170      -9.9487      1.00000
    171      -9.9104      1.00000
    172      -9.8336      1.00000
    173      -9.7991      1.00000
    174      -9.7373      1.00000
    175      -9.7178      1.00000
    176      -9.5890      1.00000
    177      -9.5722      1.00000
    178      -9.4942      1.00000
    179      -9.4780      1.00000
    180      -9.4529      1.00000
    181      -9.4454      1.00000
    182      -9.4306      1.00000
    183      -9.4246      1.00000
    184      -9.4197      1.00000
    185      -9.3899      1.00000
    186      -9.3647      1.00000
    187      -9.3511      1.00000
    188      -9.3464      1.00000
    189      -9.3167      1.00000
    190      -9.3116      1.00000
    191      -9.2689      1.00000
    192      -9.2506      1.00000
    193      -9.2431      1.00000
    194      -9.2255      1.00000
    195      -8.9036      1.00000
    196      -8.8120      1.00000
    197      -8.7948      1.00000
    198      -8.7794      1.00000
    199      -8.7495      1.00000
    200      -8.7243      1.00000
    201      -8.5770      1.00000
    202      -8.5551      1.00000
    203      -8.5430      1.00000
    204      -8.4975      1.00000
    205      -8.4731      1.00000
    206      -8.4626      1.00000
    207      -8.4462      1.00000
    208      -8.4407      1.00000
    209      -8.4259      1.00000
    210      -8.4120      1.00000
    211      -8.4096      1.00000
    212      -8.4031      1.00000
    213      -8.3580      1.00000
    214      -8.3413      1.00000
    215      -8.3222      1.00000
    216      -8.3170      1.00000
    217      -8.3008      1.00000
    218      -8.2851      1.00000
    219      -8.2692      1.00000
    220      -8.2610      1.00000
    221      -8.2023      1.00000
    222      -8.1939      1.00000
    223      -8.0249      1.00000
    224      -8.0113      1.00000
    225      -7.9785      1.00000
    226      -7.9446      1.00000
    227      -7.9199      1.00000
    228      -7.9085      1.00000
    229      -7.8528      1.00000
    230      -7.7801      1.00000
    231      -7.7352      1.00000
    232      -7.7323      1.00000
    233      -7.7031      1.00000
    234      -7.6704      1.00000
    235      -7.6599      1.00000
    236      -7.6528      1.00000
    237      -7.6343      1.00000
    238      -7.5921      1.00000
    239      -7.5748      1.00000
    240      -7.5214      1.00000
    241      -7.4776      1.00000
    242      -7.4425      1.00000
    243      -7.4111      1.00000
    244      -7.3607      1.00000
    245      -7.3430      1.00000
    246      -7.3382      1.00000
    247      -7.3189      1.00000
    248      -7.3162      1.00000
    249      -7.2737      1.00000
    250      -7.2587      1.00000
    251      -7.2205      1.00000
    252      -7.1672      1.00000
    253      -7.1305      1.00000
    254      -7.1171      1.00000
    255      -7.1097      1.00000
    256      -7.0931      1.00000
    257      -7.0621      1.00000
    258      -7.0471      1.00000
    259      -7.0404      1.00000
    260      -7.0269      1.00000
    261      -6.9923      1.00000
    262      -6.9794      1.00000
    263      -6.9717      1.00000
    264      -6.9573      1.00000
    265      -6.9324      1.00000
    266      -6.9176      1.00000
    267      -6.9040      1.00000
    268      -6.8993      1.00000
    269      -6.8136      1.00000
    270      -6.8072      1.00000
    271      -6.7892      1.00000
    272      -6.7874      1.00000
    273      -6.7757      1.00000
    274      -6.7239      1.00000
    275      -6.6850      1.00000
    276      -6.6628      1.00000
    277      -6.6255      1.00000
    278      -6.5782      1.00000
    279      -6.5468      1.00000
    280      -6.5351      1.00000
    281      -6.5256      1.00000
    282      -6.4936      1.00000
    283      -6.4819      1.00000
    284      -6.4588      1.00000
    285      -6.4473      1.00000
    286      -6.4196      1.00000
    287      -6.3954      1.00000
    288      -6.3876      1.00000
    289      -6.3702      1.00000
    290      -6.3427      1.00000
    291      -6.3147      1.00000
    292      -6.2879      1.00000
    293      -6.2345      1.00000
    294      -6.2283      1.00000
    295      -6.2162      1.00000
    296      -6.1580      1.00000
    297      -6.1533      1.00000
    298      -6.1343      1.00000
    299      -6.1243      1.00000
    300      -6.1109      1.00000
    301      -6.0998      1.00000
    302      -6.0444      1.00000
    303      -6.0269      1.00000
    304      -5.9847      1.00000
    305      -5.9459      1.00000
    306      -5.9059      1.00000
    307      -5.7979      1.00000
    308      -5.7516      1.00000
    309      -5.6744      1.00000
    310      -5.6692      1.00000
    311      -5.6306      1.00000
    312      -5.6022      1.00000
    313      -5.5526      1.00000
    314      -5.5473      1.00000
    315      -5.4761      1.00000
    316      -5.4528      1.00000
    317      -5.3525      1.00000
    318      -5.2821      1.00000
    319      -5.2000      1.00000
    320      -5.1748      1.00000
    321      -5.0343      1.00000
    322      -5.0117      1.00000
    323      -4.9910      1.00000
    324      -4.9588      1.00000
    325      -4.9355      1.00000
    326      -4.7398      1.00000
    327      -4.6375      1.00000
    328      -4.6124      1.00000
    329      -4.6079      1.00000
    330      -4.5771      1.00000
    331      -4.5481      1.00000
    332      -4.4930      1.00000
    333      -4.2258      1.00000
    334      -4.1693      1.00000
    335      -4.1181      1.00000
    336      -4.0773      1.00000
    337      -4.0103      1.00000
    338      -3.9984      1.00000
    339      -3.9719      1.00000
    340      -3.9477      1.00000
    341      -3.9367      1.00000
    342      -3.8895      1.00000
    343      -3.8727      1.00000
    344      -3.8091      1.00000
    345      -3.7449      1.00000
    346      -3.6812      1.00000
    347      -3.6705      1.00000
    348      -3.6408      1.00000
    349      -3.6214      1.00000
    350      -3.5879      1.00000
    351      -3.5736      1.00000
    352      -3.5264      1.00000
    353      -3.5089      1.00000
    354      -3.4585      1.00000
    355      -3.4427      1.00000
    356      -3.4250      1.00000
    357      -3.3811      1.00000
    358      -3.3331      1.00000
    359      -3.3169      1.00000
    360      -3.2874      1.00000
    361      -3.2575      1.00000
    362      -3.2068      1.00000
    363      -3.1963      1.00000
    364      -3.1913      1.00000
    365      -3.1767      1.00000
    366      -3.1532      1.00000
    367      -3.1509      1.00000
    368      -3.1427      1.00000
    369      -2.9554      1.00000
    370      -2.9299      1.00000
    371      -2.9106      1.00000
    372      -2.9047      1.00000
    373      -2.8936      1.00000
    374      -2.8883      1.00000
    375      -2.8735      1.00000
    376      -2.8405      1.00000
    377      -2.8344      1.00000
    378      -2.7928      1.00000
    379      -2.7736      1.00000
    380      -2.7489      1.00000
    381      -2.7440      1.00000
    382      -2.7315      1.00000
    383      -2.7210      1.00000
    384      -2.6927      1.00000
    385      -2.5101      0.00000
    386      -2.4182      0.00000
    387      -2.1112      0.00000
    388      -1.8863      0.00000
    389      -1.8326      0.00000
    390      -1.6988      0.00000
    391      -1.6932      0.00000
    392      -1.6498      0.00000
    393      -1.5996      0.00000
    394      -1.2952      0.00000
    395      -1.2862      0.00000
    396      -1.2611      0.00000
    397      -1.2586      0.00000
    398      -1.2523      0.00000
    399      -1.1972      0.00000
    400      -1.1517      0.00000
    401      -1.1460      0.00000
    402      -1.1371      0.00000
    403      -1.1296      0.00000
    404      -0.9187      0.00000
    405      -0.6400      0.00000
    406      -0.5066      0.00000
    407      -0.5015      0.00000
    408      -0.4608      0.00000
    409      -0.4478      0.00000
    410      -0.4122      0.00000
    411      -0.4024      0.00000
    412      -0.3645      0.00000
    413      -0.3540      0.00000
    414      -0.3389      0.00000
    415      -0.3047      0.00000
    416      -0.3018      0.00000
    417       0.5951      0.00000
    418       0.6786      0.00000
    419       0.6918      0.00000
    420       0.7003      0.00000
    421       0.7332      0.00000
    422       0.7520      0.00000
    423       0.8744      0.00000
    424       0.9758      0.00000
    425       1.0014      0.00000
    426       1.0289      0.00000
    427       1.0896      0.00000
    428       1.1060      0.00000
    429       1.1137      0.00000
    430       1.1387      0.00000
    431       1.1507      0.00000
    432       1.1598      0.00000
    433       1.1857      0.00000
    434       1.1983      0.00000
    435       1.2099      0.00000
    436       1.3611      0.00000
    437       1.4073      0.00000
    438       1.4689      0.00000
    439       1.5184      0.00000
    440       1.5843      0.00000
    441       1.6110      0.00000
    442       1.7408      0.00000
    443       1.7668      0.00000
    444       1.7762      0.00000
    445       1.7918      0.00000
    446       1.8072      0.00000
    447       1.8245      0.00000
    448       1.8686      0.00000
    449       1.8971      0.00000
    450       1.9153      0.00000
    451       1.9315      0.00000
    452       1.9418      0.00000
    453       1.9527      0.00000
    454       2.0598      0.00000
    455       2.0790      0.00000
    456       2.0973      0.00000
    457       2.2083      0.00000
    458       2.2285      0.00000
    459       2.2654      0.00000
    460       2.3014      0.00000
    461       2.3190      0.00000
    462       2.3232      0.00000
    463       2.3730      0.00000
    464       2.4174      0.00000
    465       2.4272      0.00000
    466       2.4544      0.00000
    467       2.4757      0.00000
    468       2.5129      0.00000
    469       2.5305      0.00000
    470       2.5399      0.00000
    471       2.5970      0.00000
    472       2.6144      0.00000
    473       2.6221      0.00000
    474       2.6529      0.00000
    475       2.6926      0.00000
    476       2.8778      0.00000
    477       2.9052      0.00000
    478       3.0160      0.00000
    479       3.0486      0.00000
    480       3.0866      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4887      1.00000
      2     -26.3973      1.00000
      3     -26.3759      1.00000
      4     -26.3729      1.00000
      5     -26.3435      1.00000
      6     -26.3386      1.00000
      7     -26.1569      1.00000
      8     -26.0877      1.00000
      9     -26.0240      1.00000
     10     -25.9653      1.00000
     11     -25.9651      1.00000
     12     -25.9555      1.00000
     13     -25.8899      1.00000
     14     -25.8473      1.00000
     15     -25.8343      1.00000
     16     -25.8130      1.00000
     17     -25.8056      1.00000
     18     -25.8019      1.00000
     19     -25.6154      1.00000
     20     -25.5262      1.00000
     21     -25.5013      1.00000
     22     -25.4989      1.00000
     23     -25.4716      1.00000
     24     -25.4664      1.00000
     25     -21.0033      1.00000
     26     -20.9344      1.00000
     27     -20.8491      1.00000
     28     -20.8316      1.00000
     29     -20.8145      1.00000
     30     -20.8071      1.00000
     31     -20.7805      1.00000
     32     -20.7735      1.00000
     33     -20.7529      1.00000
     34     -20.7000      1.00000
     35     -20.6992      1.00000
     36     -20.6953      1.00000
     37     -20.4657      1.00000
     38     -20.3759      1.00000
     39     -20.3694      1.00000
     40     -20.3616      1.00000
     41     -20.3217      1.00000
     42     -20.3157      1.00000
     43     -20.0706      1.00000
     44     -19.8768      1.00000
     45     -19.8024      1.00000
     46     -19.7863      1.00000
     47     -19.7801      1.00000
     48     -19.7339      1.00000
     49     -19.7252      1.00000
     50     -18.3817      1.00000
     51     -18.3396      1.00000
     52     -18.3235      1.00000
     53     -18.2984      1.00000
     54     -18.2721      1.00000
     55     -18.2614      1.00000
     56     -18.2107      1.00000
     57     -18.1784      1.00000
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     60     -18.0992      1.00000
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     69     -17.7934      1.00000
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     73     -17.5854      1.00000
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     77     -17.1951      1.00000
     78     -17.1455      1.00000
     79     -17.1296      1.00000
     80     -16.9555      1.00000
     81     -16.8784      1.00000
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     84     -16.8224      1.00000
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     87     -15.1010      1.00000
     88     -15.0523      1.00000
     89     -15.0420      1.00000
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     91     -15.0017      1.00000
     92     -14.9980      1.00000
     93     -14.9675      1.00000
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     98     -14.8020      1.00000
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    415      -0.3083      0.00000
    416      -0.3003      0.00000
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    429       1.0924      0.00000
    430       1.1424      0.00000
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    436       1.2737      0.00000
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    439       1.4693      0.00000
    440       1.4787      0.00000
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    442       1.6832      0.00000
    443       1.8093      0.00000
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    477       2.8861      0.00000
    478       2.9110      0.00000
    479       2.9450      0.00000
    480       2.9939      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4920      1.00000
      2     -26.3973      1.00000
      3     -26.3776      1.00000
      4     -26.3732      1.00000
      5     -26.3423      1.00000
      6     -26.3388      1.00000
      7     -26.1436      1.00000
      8     -26.0497      1.00000
      9     -26.0113      1.00000
     10     -25.9759      1.00000
     11     -25.9428      1.00000
     12     -25.9302      1.00000
     13     -25.9161      1.00000
     14     -25.8769      1.00000
     15     -25.8345      1.00000
     16     -25.8286      1.00000
     17     -25.8151      1.00000
     18     -25.7949      1.00000
     19     -25.6188      1.00000
     20     -25.5262      1.00000
     21     -25.5031      1.00000
     22     -25.4993      1.00000
     23     -25.4703      1.00000
     24     -25.4667      1.00000
     25     -21.4174      1.00000
     26     -21.0064      1.00000
     27     -20.8578      1.00000
     28     -20.8406      1.00000
     29     -20.8214      1.00000
     30     -20.8064      1.00000
     31     -20.7916      1.00000
     32     -20.7880      1.00000
     33     -20.7797      1.00000
     34     -20.7654      1.00000
     35     -20.7557      1.00000
     36     -20.6956      1.00000
     37     -20.6601      1.00000
     38     -20.4653      1.00000
     39     -20.3747      1.00000
     40     -20.3655      1.00000
     41     -20.3609      1.00000
     42     -20.3257      1.00000
     43     -20.3176      1.00000
     44     -19.8734      1.00000
     45     -19.7971      1.00000
     46     -19.7865      1.00000
     47     -19.7768      1.00000
     48     -19.7434      1.00000
     49     -19.7299      1.00000
     50     -18.3773      1.00000
     51     -18.3390      1.00000
     52     -18.3265      1.00000
     53     -18.2889      1.00000
     54     -18.2855      1.00000
     55     -18.2485      1.00000
     56     -18.2286      1.00000
     57     -18.1504      1.00000
     58     -18.1191      1.00000
     59     -18.1046      1.00000
     60     -18.0959      1.00000
     61     -18.0915      1.00000
     62     -18.0465      1.00000
     63     -18.0414      1.00000
     64     -17.9724      1.00000
     65     -17.9533      1.00000
     66     -17.9040      1.00000
     67     -17.8221      1.00000
     68     -17.8111      1.00000
     69     -17.7979      1.00000
     70     -17.7837      1.00000
     71     -17.7775      1.00000
     72     -17.7125      1.00000
     73     -17.6924      1.00000
     74     -17.3081      1.00000
     75     -17.2369      1.00000
     76     -17.2089      1.00000
     77     -17.2030      1.00000
     78     -17.1560      1.00000
     79     -17.1353      1.00000
     80     -16.9572      1.00000
     81     -16.8813      1.00000
     82     -16.8726      1.00000
     83     -16.8594      1.00000
     84     -16.8241      1.00000
     85     -16.8166      1.00000
     86     -15.1294      1.00000
     87     -15.0922      1.00000
     88     -15.0519      1.00000
     89     -15.0424      1.00000
     90     -15.0185      1.00000
     91     -15.0050      1.00000
     92     -14.9765      1.00000
     93     -14.9753      1.00000
     94     -14.9428      1.00000
     95     -14.9364      1.00000
     96     -14.9112      1.00000
     97     -14.9035      1.00000
     98     -14.7975      1.00000
     99     -14.7200      1.00000
    100     -14.7049      1.00000
    101     -14.6990      1.00000
    102     -14.6729      1.00000
    103     -14.6648      1.00000
    104     -14.5350      1.00000
    105     -13.7075      1.00000
    106     -13.6416      1.00000
    107     -13.6055      1.00000
    108     -13.5768      1.00000
    109     -13.5497      1.00000
    110     -13.5118      1.00000
    111     -13.4509      1.00000
    112     -13.4337      1.00000
    113     -13.4180      1.00000
    114     -13.3822      1.00000
    115     -13.3448      1.00000
    116     -13.3343      1.00000
    117     -13.3000      1.00000
    118     -13.2228      1.00000
    119     -13.2051      1.00000
    120     -13.1518      1.00000
    121     -13.1419      1.00000
    122     -13.1168      1.00000
    123     -12.6828      1.00000
    124     -12.6179      1.00000
    125     -12.5863      1.00000
    126     -12.5515      1.00000
    127     -12.5273      1.00000
    128     -12.5131      1.00000
    129     -12.4647      1.00000
    130     -12.4362      1.00000
    131     -12.3875      1.00000
    132     -12.3486      1.00000
    133     -12.3443      1.00000
    134     -12.3081      1.00000
    135     -11.9553      1.00000
    136     -11.8155      1.00000
    137     -11.7249      1.00000
    138     -11.6869      1.00000
    139     -11.6073      1.00000
    140     -11.5742      1.00000
    141     -11.0652      1.00000
    142     -10.8772      1.00000
    143     -10.7477      1.00000
    144     -10.7065      1.00000
    145     -10.6830      1.00000
    146     -10.6348      1.00000
    147     -10.6102      1.00000
    148     -10.5609      1.00000
    149     -10.4578      1.00000
    150     -10.4363      1.00000
    151     -10.4271      1.00000
    152     -10.3978      1.00000
    153     -10.3717      1.00000
    154     -10.3499      1.00000
    155     -10.3475      1.00000
    156     -10.3271      1.00000
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    263      -6.9647      1.00000
    264      -6.9539      1.00000
    265      -6.9439      1.00000
    266      -6.8887      1.00000
    267      -6.8788      1.00000
    268      -6.8584      1.00000
    269      -6.8454      1.00000
    270      -6.8277      1.00000
    271      -6.8068      1.00000
    272      -6.7897      1.00000
    273      -6.7733      1.00000
    274      -6.7572      1.00000
    275      -6.7525      1.00000
    276      -6.7426      1.00000
    277      -6.7250      1.00000
    278      -6.7242      1.00000
    279      -6.6990      1.00000
    280      -6.6952      1.00000
    281      -6.6798      1.00000
    282      -6.6605      1.00000
    283      -6.6045      1.00000
    284      -6.5923      1.00000
    285      -6.5419      1.00000
    286      -6.5118      1.00000
    287      -6.4860      1.00000
    288      -6.4374      1.00000
    289      -6.3953      1.00000
    290      -6.3715      1.00000
    291      -6.3279      1.00000
    292      -6.3189      1.00000
    293      -6.3019      1.00000
    294      -6.2757      1.00000
    295      -6.2368      1.00000
    296      -6.2223      1.00000
    297      -6.1712      1.00000
    298      -6.1674      1.00000
    299      -6.1593      1.00000
    300      -6.1374      1.00000
    301      -6.1059      1.00000
    302      -6.0756      1.00000
    303      -6.0324      1.00000
    304      -6.0075      1.00000
    305      -5.9977      1.00000
    306      -5.9754      1.00000
    307      -5.9671      1.00000
    308      -5.9482      1.00000
    309      -5.7839      1.00000
    310      -5.7402      1.00000
    311      -5.7032      1.00000
    312      -5.6726      1.00000
    313      -5.5407      1.00000
    314      -5.4875      1.00000
    315      -5.4334      1.00000
    316      -5.4107      1.00000
    317      -5.3918      1.00000
    318      -5.3835      1.00000
    319      -5.3123      1.00000
    320      -5.2171      1.00000
    321      -5.0434      1.00000
    322      -5.0281      1.00000
    323      -5.0098      1.00000
    324      -4.9830      1.00000
    325      -4.9613      1.00000
    326      -4.7686      1.00000
    327      -4.7606      1.00000
    328      -4.6666      1.00000
    329      -4.6410      1.00000
    330      -4.5901      1.00000
    331      -4.5788      1.00000
    332      -4.5522      1.00000
    333      -4.5292      1.00000
    334      -4.3925      1.00000
    335      -4.2924      1.00000
    336      -4.1700      1.00000
    337      -4.1413      1.00000
    338      -4.0888      1.00000
    339      -4.0758      1.00000
    340      -4.0382      1.00000
    341      -4.0135      1.00000
    342      -4.0066      1.00000
    343      -3.9882      1.00000
    344      -3.9444      1.00000
    345      -3.9053      1.00000
    346      -3.7910      1.00000
    347      -3.7532      1.00000
    348      -3.6920      1.00000
    349      -3.6684      1.00000
    350      -3.6479      1.00000
    351      -3.6221      1.00000
    352      -3.6167      1.00000
    353      -3.5174      1.00000
    354      -3.4862      1.00000
    355      -3.4811      1.00000
    356      -3.4489      1.00000
    357      -3.4340      1.00000
    358      -3.4175      1.00000
    359      -3.4003      1.00000
    360      -3.3586      1.00000
    361      -3.2822      1.00000
    362      -3.2337      1.00000
    363      -3.2095      1.00000
    364      -3.1839      1.00000
    365      -3.1750      1.00000
    366      -3.1624      1.00000
    367      -3.1441      1.00000
    368      -3.1346      1.00000
    369      -3.1144      1.00000
    370      -3.0049      1.00000
    371      -2.9689      1.00000
    372      -2.9539      1.00000
    373      -2.9283      1.00000
    374      -2.8995      1.00000
    375      -2.8959      1.00000
    376      -2.8776      1.00000
    377      -2.8624      1.00000
    378      -2.8205      1.00000
    379      -2.8012      1.00000
    380      -2.7816      1.00000
    381      -2.7796      1.00000
    382      -2.7566      1.00000
    383      -2.7460      1.00000
    384      -2.7072      1.00000
    385      -2.7028      1.00000
    386      -2.6939      1.00000
    387      -2.0411      0.00000
    388      -1.8275      0.00000
    389      -1.8207      0.00000
    390      -1.7976      0.00000
    391      -1.6553      0.00000
    392      -1.6535      0.00000
    393      -1.4094      0.00000
    394      -1.3289      0.00000
    395      -1.3049      0.00000
    396      -1.2452      0.00000
    397      -1.2413      0.00000
    398      -1.2363      0.00000
    399      -1.1805      0.00000
    400      -1.1733      0.00000
    401      -1.1711      0.00000
    402      -1.1642      0.00000
    403      -1.1071      0.00000
    404      -1.0906      0.00000
    405      -0.6341      0.00000
    406      -0.4915      0.00000
    407      -0.4817      0.00000
    408      -0.4634      0.00000
    409      -0.4443      0.00000
    410      -0.4274      0.00000
    411      -0.4047      0.00000
    412      -0.3657      0.00000
    413      -0.3519      0.00000
    414      -0.3381      0.00000
    415      -0.3190      0.00000
    416      -0.2971      0.00000
    417       0.5884      0.00000
    418       0.6735      0.00000
    419       0.6918      0.00000
    420       0.7023      0.00000
    421       0.7376      0.00000
    422       0.7515      0.00000
    423       0.9146      0.00000
    424       0.9972      0.00000
    425       1.0174      0.00000
    426       1.0483      0.00000
    427       1.0565      0.00000
    428       1.0774      0.00000
    429       1.0970      0.00000
    430       1.1347      0.00000
    431       1.1527      0.00000
    432       1.1680      0.00000
    433       1.1918      0.00000
    434       1.2002      0.00000
    435       1.2562      0.00000
    436       1.2739      0.00000
    437       1.4143      0.00000
    438       1.4390      0.00000
    439       1.4690      0.00000
    440       1.4782      0.00000
    441       1.6400      0.00000
    442       1.6867      0.00000
    443       1.8003      0.00000
    444       1.8392      0.00000
    445       1.8599      0.00000
    446       1.8681      0.00000
    447       1.8850      0.00000
    448       1.8938      0.00000
    449       1.9019      0.00000
    450       1.9121      0.00000
    451       1.9168      0.00000
    452       1.9387      0.00000
    453       1.9513      0.00000
    454       1.9727      0.00000
    455       2.0498      0.00000
    456       2.0752      0.00000
    457       2.0945      0.00000
    458       2.1447      0.00000
    459       2.2875      0.00000
    460       2.3415      0.00000
    461       2.3561      0.00000
    462       2.3670      0.00000
    463       2.4341      0.00000
    464       2.4582      0.00000
    465       2.4651      0.00000
    466       2.4845      0.00000
    467       2.5315      0.00000
    468       2.5439      0.00000
    469       2.5605      0.00000
    470       2.5782      0.00000
    471       2.6258      0.00000
    472       2.6733      0.00000
    473       2.6940      0.00000
    474       2.7065      0.00000
    475       2.8026      0.00000
    476       2.8334      0.00000
    477       2.8744      0.00000
    478       2.9266      0.00000
    479       2.9800      0.00000
    480       3.0083      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.692   0.002   0.070   0.252  -0.028  -9.037   0.002   0.067
  0.002  -8.935   0.134   0.045   0.171   0.002  -9.272   0.129
  0.070   0.134  -8.718  -0.051   0.056   0.067   0.129  -9.062
  0.252   0.045  -0.051  -8.987   0.086   0.243   0.043  -0.049
 -0.028   0.171   0.056   0.086  -8.896  -0.027   0.165   0.054
 -9.037   0.002   0.067   0.243  -0.027  -9.333   0.002   0.065
  0.002  -9.272   0.129   0.043   0.165   0.002  -9.560   0.124
  0.067   0.129  -9.062  -0.049   0.054   0.065   0.124  -9.357
  0.243   0.043  -0.049  -9.321   0.083   0.234   0.042  -0.048
 -0.027   0.165   0.054   0.083  -9.233  -0.026   0.159   0.052
  0.004  -0.014   0.006  -0.007   0.006   0.004  -0.013   0.006
  0.008  -0.025   0.010  -0.013   0.010   0.007  -0.023   0.010
  0.000   0.000   0.006  -0.000   0.008   0.000   0.000   0.005
 -0.000  -0.009  -0.010  -0.000  -0.003  -0.000  -0.009  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.010  -0.000  -0.000
  0.000   0.004   0.005  -0.000   0.004   0.000   0.004   0.005
 -0.000  -0.006  -0.010  -0.000  -0.005  -0.000  -0.006  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.010  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.146   0.050   0.046   0.182  -0.041  -8.515   0.048   0.044
  0.050  -7.857   0.021  -0.042  -0.263   0.048  -8.236   0.019
  0.046   0.021  -8.147  -0.007   0.147   0.044   0.019  -8.517
  0.182  -0.042  -0.007  -8.357   0.113   0.175  -0.040  -0.007
 -0.041  -0.263   0.147   0.113  -7.994  -0.040  -0.254   0.141
 -8.515   0.048   0.044   0.175  -0.040  -8.834   0.046   0.042
  0.048  -8.236   0.019  -0.040  -0.254   0.046  -8.565   0.018
  0.044   0.019  -8.517  -0.007   0.141   0.042   0.018  -8.836
  0.175  -0.040  -0.007  -8.718   0.109   0.168  -0.038  -0.007
 -0.040  -0.254   0.141   0.109  -8.368  -0.038  -0.245   0.136
  0.013  -0.056   0.007  -0.022   0.053   0.012  -0.055   0.007
  0.023  -0.100   0.012  -0.039   0.095   0.022  -0.098   0.012
 -0.000  -0.024   0.014   0.000   0.033  -0.000  -0.023   0.013
  0.000  -0.028  -0.013   0.001   0.007   0.000  -0.027  -0.013
 -0.020   0.000   0.000  -0.011   0.000  -0.019   0.000   0.000
 -0.000  -0.030   0.016   0.000   0.039  -0.000  -0.028   0.016
  0.000  -0.033  -0.015   0.001   0.008   0.000  -0.032  -0.014
 -0.023   0.000   0.000  -0.013   0.000  -0.022   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.531  -0.158   0.059   0.243  -0.088  -1.939   0.075   0.268   0.912  -0.323  -0.320   0.058   0.036  -0.056   0.098  -0.009
 -0.158   5.290  -0.493   0.181  -1.366   0.069  -3.774   0.590   0.004   1.920   0.492  -0.037  -0.540  -0.317  -0.047   0.042
  0.059  -0.493   3.692  -0.230   0.087   0.267   0.598  -1.653  -0.304  -0.058   0.066  -0.023   0.067   0.026  -0.073   0.002
  0.243   0.181  -0.230   3.242   0.088   0.911  -0.003  -0.302  -2.995   0.643   0.544  -0.100   0.019  -0.035   0.058   0.006
 -0.088  -1.366   0.087   0.088   4.872  -0.320   1.907  -0.049   0.633  -3.441  -0.675   0.081   0.538   0.301  -0.046  -0.031
 -1.939   0.069   0.267   0.911  -0.320   2.054  -0.034  -0.462  -1.630   0.601   0.365  -0.075  -0.045   0.042  -0.059   0.010
  0.075  -3.774   0.598  -0.003   1.907  -0.034   3.753  -0.615  -0.074  -2.134  -0.506   0.056   0.572   0.352   0.043  -0.067
  0.268   0.590  -1.653  -0.302  -0.049  -0.462  -0.615   1.459   0.636   0.000  -0.085   0.028  -0.086  -0.012   0.066   0.010
  0.912   0.004  -0.304  -2.995   0.633  -1.630  -0.074   0.636   3.947  -1.125  -0.623   0.129   0.006   0.045  -0.035  -0.006
 -0.323   1.920  -0.058   0.643  -3.441   0.601  -2.134   0.000  -1.125   3.548   0.728  -0.110  -0.575  -0.308   0.042   0.067
 -0.320   0.492   0.066   0.544  -0.675   0.365  -0.506  -0.085  -0.623   0.728   2.412  -0.452   0.208   0.119   0.001  -0.047
  0.058  -0.037  -0.023  -0.100   0.081  -0.075   0.056   0.028   0.129  -0.110  -0.452   0.098  -0.050  -0.029  -0.000   0.010
  0.036  -0.540   0.067   0.019   0.538  -0.045   0.572  -0.086   0.006  -0.575   0.208  -0.050   0.294  -0.055   0.042  -0.042
 -0.056  -0.317   0.026  -0.035   0.301   0.042   0.352  -0.012   0.045  -0.308   0.119  -0.029  -0.055   0.357  -0.072   0.009
  0.098  -0.047  -0.073   0.058  -0.046  -0.059   0.043   0.066  -0.035   0.042   0.001  -0.000   0.042  -0.072   0.452  -0.007
 -0.009   0.042   0.002   0.006  -0.031   0.010  -0.067   0.010  -0.006   0.067  -0.047   0.010  -0.042   0.009  -0.007   0.008
  0.004   0.013  -0.015   0.009  -0.027  -0.005  -0.041   0.002  -0.010   0.036  -0.027   0.006   0.009  -0.053   0.012  -0.001
 -0.017   0.005   0.008  -0.010   0.005   0.005  -0.006  -0.009   0.003  -0.006  -0.000   0.000  -0.007   0.011  -0.068   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.328   0.122   0.013   0.144  -0.173  -0.135  -0.056  -0.030  -0.171   0.125  -0.000  -0.005  -0.008  -0.003   0.006  -0.002
  0.122   2.575  -0.470  -0.229  -1.622  -0.049  -1.402   0.274   0.099   0.864   0.130   0.029  -0.216  -0.122  -0.001  -0.025
  0.013  -0.470   0.590  -0.025   0.426  -0.029   0.267  -0.313   0.059  -0.243  -0.029  -0.003   0.046   0.029  -0.003   0.007
  0.144  -0.229  -0.025   0.165   0.307  -0.170   0.109   0.057   0.062  -0.219  -0.001   0.008   0.014   0.009   0.004   0.003
 -0.173  -1.622   0.426   0.307   1.696   0.121   0.876  -0.251  -0.210  -0.874  -0.103  -0.028   0.173   0.100  -0.002   0.023
 -0.135  -0.049  -0.029  -0.170   0.121  -0.015   0.021   0.031   0.162  -0.091   0.000   0.003   0.004   0.002  -0.007   0.001
 -0.056  -1.402   0.267   0.109   0.876   0.021   0.702  -0.155  -0.046  -0.462  -0.073  -0.014   0.120   0.066   0.001   0.015
 -0.030   0.274  -0.313   0.057  -0.251   0.031  -0.155   0.106  -0.063   0.146   0.018   0.002  -0.025  -0.018   0.002  -0.004
 -0.171   0.099   0.059   0.062  -0.210   0.162  -0.046  -0.063  -0.202   0.154  -0.000  -0.004  -0.007  -0.004  -0.004  -0.002
  0.125   0.864  -0.243  -0.219  -0.874  -0.091  -0.462   0.146   0.154   0.379   0.054   0.013  -0.094  -0.056   0.002  -0.014
 -0.000   0.130  -0.029  -0.001  -0.103   0.000  -0.073   0.018  -0.000   0.054  -0.058   0.034  -0.033  -0.019   0.000   0.002
 -0.005   0.029  -0.003   0.008  -0.028   0.003  -0.014   0.002  -0.004   0.013   0.034  -0.008   0.003   0.002   0.000  -0.002
 -0.008  -0.216   0.046   0.014   0.173   0.004   0.120  -0.025  -0.007  -0.094  -0.033   0.003   0.021   0.013  -0.000   0.003
 -0.003  -0.122   0.029   0.009   0.100   0.002   0.066  -0.018  -0.004  -0.056  -0.019   0.002   0.013   0.005  -0.000   0.001
  0.006  -0.001  -0.003   0.004  -0.002  -0.007   0.001   0.002  -0.004   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000
 -0.002  -0.025   0.007   0.003   0.023   0.001   0.015  -0.004  -0.002  -0.014   0.002  -0.002   0.003   0.001  -0.000  -0.000
 -0.001  -0.017  -0.000   0.002   0.010   0.001   0.010   0.000  -0.001  -0.006   0.001  -0.001   0.001   0.003   0.000   0.000
 -0.004   0.000   0.000  -0.002  -0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.002  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.540   7.341   8.266
  2        0.392   0.556   7.339   8.287
  3        0.384   0.537   7.339   8.259
  4        0.388   0.547   7.345   8.281
  5        0.384   0.537   7.338   8.259
  6        0.386   0.542   7.342   8.270
  7        0.382   0.534   7.337   8.254
  8        0.389   0.548   7.346   8.283
  9        0.384   0.538   7.339   8.262
 10        0.392   0.556   7.340   8.288
 11        0.383   0.536   7.338   8.258
 12        0.453   0.664   7.222   8.338
 13        0.634   0.048   0.000   0.682
 14        0.633   0.048   0.000   0.681
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.681
 17        0.634   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.681
 19        0.633   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.681
 22        0.633   0.049   0.000   0.682
 23        0.634   0.048   0.000   0.681
 24        0.634   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.681
 26        0.634   0.049   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.631   0.048   0.000   0.679
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.682
 31        0.634   0.048   0.000   0.681
 32        0.633   0.048   0.000   0.681
 33        0.634   0.048   0.000   0.681
 34        0.633   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.631   0.048   0.000   0.679
 37        0.635   0.046   0.000   0.681
 38        0.641   0.043   0.000   0.685
 39        0.642   0.043   0.000   0.685
 40        0.641   0.043   0.000   0.684
 41        0.864   1.793   0.000   2.657
 42        0.864   1.794   0.000   2.658
 43        0.864   1.794   0.000   2.658
 44        0.864   1.794   0.000   2.658
 45        0.863   1.791   0.000   2.655
 46        0.864   1.795   0.000   2.660
 47        0.864   1.792   0.000   2.656
 48        0.864   1.795   0.000   2.659
 49        0.864   1.792   0.000   2.655
 50        0.864   1.794   0.000   2.658
 51        0.864   1.794   0.000   2.658
 52        0.864   1.796   0.000   2.660
 53        0.862   1.799   0.000   2.661
 54        0.862   1.799   0.000   2.661
 55        0.862   1.799   0.000   2.662
 56        0.862   1.799   0.000   2.661
 57        0.863   1.800   0.000   2.663
 58        0.862   1.798   0.000   2.660
 59        0.862   1.797   0.000   2.659
 60        0.862   1.799   0.000   2.662
 61        0.864   1.800   0.000   2.664
 62        0.862   1.799   0.000   2.661
 63        0.862   1.798   0.000   2.660
 64        0.862   1.799   0.000   2.660
 65        0.851   1.739   0.000   2.590
 66        0.851   1.738   0.000   2.589
 67        0.851   1.740   0.000   2.591
 68        0.851   1.740   0.000   2.591
 69        0.851   1.741   0.000   2.592
 70        0.851   1.737   0.000   2.588
 71        0.850   1.739   0.000   2.590
 72        0.851   1.741   0.000   2.592
 73        0.851   1.741   0.000   2.593
 74        0.851   1.740   0.000   2.591
 75        0.851   1.740   0.000   2.590
 76        0.851   1.740   0.000   2.590
 77        0.864   1.793   0.000   2.657
 78        0.863   1.791   0.000   2.655
 79        0.864   1.795   0.000   2.660
 80        0.864   1.793   0.000   2.657
 81        0.864   1.795   0.000   2.660
 82        0.864   1.795   0.000   2.659
 83        0.864   1.794   0.000   2.658
 84        0.864   1.796   0.000   2.660
 85        0.864   1.793   0.000   2.657
 86        0.863   1.791   0.000   2.654
 87        0.864   1.793   0.000   2.656
 88        0.864   1.793   0.000   2.657
 89        0.862   1.798   0.000   2.660
 90        0.864   1.800   0.000   2.664
 91        0.862   1.799   0.000   2.661
 92        0.862   1.796   0.000   2.658
 93        0.862   1.797   0.000   2.659
 94        0.863   1.800   0.000   2.663
 95        0.862   1.799   0.000   2.662
 96        0.862   1.799   0.000   2.661
 97        0.862   1.798   0.000   2.660
 98        0.862   1.797   0.000   2.659
 99        0.862   1.799   0.000   2.662
100        0.862   1.797   0.000   2.659
101        0.851   1.740   0.000   2.590
102        0.851   1.742   0.000   2.593
103        0.851   1.740   0.000   2.591
104        0.850   1.737   0.000   2.587
105        0.850   1.739   0.000   2.590
106        0.851   1.741   0.000   2.592
107        0.851   1.741   0.000   2.592
108        0.851   1.738   0.000   2.589
109        0.851   1.738   0.000   2.589
110        0.850   1.739   0.000   2.589
111        0.851   1.740   0.000   2.591
112        0.851   1.737   0.000   2.588
113        0.841   1.807   0.000   2.648
114        1.258   2.578   0.000   3.836
115        1.257   2.581   0.000   3.838
116        1.258   2.579   0.000   3.837
117        1.258   2.579   0.000   3.837
118        1.259   2.575   0.000   3.834
119        1.259   2.579   0.000   3.838
120        1.239   2.623   0.000   3.863
121        1.240   2.624   0.000   3.864
122        1.240   2.625   0.000   3.865
123        1.240   2.624   0.000   3.864
124        1.240   2.626   0.000   3.866
125        1.239   2.624   0.000   3.862
126        1.240   2.622   0.000   3.862
127        1.240   2.626   0.000   3.866
128        1.240   2.625   0.000   3.865
129        1.239   2.621   0.000   3.860
130        1.240   2.623   0.000   3.863
131        1.240   2.625   0.000   3.865
132        1.258   2.577   0.000   3.836
133        1.258   2.579   0.000   3.837
134        1.258   2.577   0.000   3.835
135        1.257   2.582   0.000   3.839
136        1.258   2.579   0.000   3.837
137        1.250   2.579   0.000   3.829
138        1.240   2.624   0.000   3.864
139        1.239   2.621   0.000   3.860
140        1.238   2.636   0.000   3.875
141        1.240   2.623   0.000   3.863
142        1.240   2.621   0.000   3.861
143        1.240   2.628   0.000   3.867
144        1.240   2.625   0.000   3.864
145        1.239   2.625   0.000   3.863
146        1.239   2.621   0.000   3.861
147        1.240   2.625   0.000   3.865
148        1.239   2.623   0.000   3.863
149        1.238   2.635   0.000   3.873
150        1.599   3.511   0.000   5.110
151        1.599   3.512   0.000   5.111
152        1.599   3.511   0.000   5.110
153        1.599   3.515   0.000   5.113
154        1.599   3.511   0.000   5.110
155        1.599   3.512   0.000   5.111
156        1.599   3.511   0.000   5.110
157        1.602   3.508   0.000   5.109
158        1.599   3.511   0.000   5.110
159        1.599   3.515   0.000   5.114
160        1.599   3.511   0.000   5.110
161        1.602   3.507   0.000   5.109
162        1.560   3.584   0.000   5.144
163        1.560   3.583   0.000   5.143
164        1.560   3.585   0.000   5.145
165        1.560   3.584   0.000   5.144
166        1.560   3.585   0.000   5.145
167        1.560   3.583   0.000   5.143
168        1.560   3.585   0.000   5.145
169        1.560   3.583   0.000   5.143
170        1.560   3.585   0.000   5.144
171        1.560   3.583   0.000   5.142
172        1.560   3.584   0.000   5.143
173        1.560   3.585   0.000   5.145
174        1.606   3.237   0.000   4.842
------------------------------------------------
tot      169.504 320.046  87.968 577.518
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.912   0.950
  2        0.010   0.025   0.811   0.847
  3       -0.010  -0.027  -0.914  -0.951
  4       -0.011  -0.027  -0.909  -0.946
  5        0.011   0.026   0.917   0.954
  6        0.011   0.026   0.911   0.948
  7       -0.011  -0.027  -0.918  -0.955
  8       -0.011  -0.027  -0.909  -0.946
  9        0.011   0.026   0.915   0.952
 10        0.010   0.025   0.813   0.849
 11       -0.010  -0.027  -0.915  -0.952
 12       -0.018  -0.002  -1.626  -1.646
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000  -0.000   0.000  -0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.001
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.001
 27        0.000   0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.001  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.001   0.000   0.000   0.001
 42        0.001  -0.000   0.000   0.000
 43       -0.001  -0.001   0.000  -0.001
 44       -0.001  -0.000   0.000  -0.001
 45        0.001   0.000   0.000   0.001
 46        0.001   0.001   0.000   0.001
 47        0.001   0.000   0.000   0.001
 48        0.001   0.001   0.000   0.001
 49       -0.001  -0.001   0.000  -0.002
 50       -0.001  -0.000   0.000  -0.001
 51        0.001   0.000   0.000   0.001
 52        0.001   0.001   0.000   0.002
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.001   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.001  -0.002   0.000  -0.002
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.001
 65        0.000  -0.001   0.000  -0.001
 66        0.000  -0.002   0.000  -0.002
 67       -0.000   0.001   0.000   0.001
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000  -0.002   0.000  -0.002
 71        0.000  -0.001   0.000  -0.001
 72        0.000  -0.001   0.000  -0.001
 73       -0.000   0.001   0.000   0.001
 74       -0.000   0.001   0.000   0.001
 75       -0.000   0.001   0.000   0.001
 76       -0.000   0.001   0.000   0.001
 77       -0.001  -0.000   0.000  -0.001
 78       -0.001  -0.001   0.000  -0.002
 79        0.001   0.002   0.000   0.002
 80        0.001   0.001   0.000   0.001
 81       -0.001  -0.001   0.000  -0.001
 82        0.000  -0.001   0.000  -0.001
 83       -0.001  -0.000   0.000  -0.001
 84        0.000  -0.001   0.000  -0.001
 85        0.001  -0.000   0.000   0.000
 86        0.001   0.000   0.000   0.001
 87       -0.001  -0.000   0.000  -0.001
 88       -0.001  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.001
 90       -0.001  -0.002   0.000  -0.002
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.002   0.000  -0.001
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97        0.000  -0.001   0.000  -0.001
 98        0.000  -0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.001   0.000  -0.001
101       -0.000   0.001   0.000   0.001
102       -0.000   0.001   0.000   0.001
103        0.000  -0.001   0.000  -0.001
104        0.000  -0.001   0.000  -0.001
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107       -0.000   0.001   0.000   0.001
108       -0.000  -0.002   0.000  -0.002
109        0.000  -0.001   0.000  -0.001
110        0.000  -0.001   0.000  -0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.001   0.000  -0.001
113       -0.001  -0.005   0.000  -0.005
114        0.022   0.055   0.000   0.077
115        0.021   0.054   0.000   0.075
116       -0.022  -0.055   0.000  -0.077
117       -0.022  -0.055   0.000  -0.077
118        0.022   0.055   0.000   0.076
119        0.022   0.055   0.000   0.077
120        0.002   0.004   0.000   0.006
121        0.002   0.005   0.000   0.007
122       -0.002  -0.004   0.000  -0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.001  -0.006   0.000  -0.007
126        0.002   0.004   0.000   0.006
127        0.002   0.004   0.000   0.006
128       -0.002  -0.004   0.000  -0.006
129       -0.002  -0.005   0.000  -0.007
130       -0.002  -0.004   0.000  -0.006
131       -0.002  -0.004   0.000  -0.006
132       -0.022  -0.055   0.000  -0.077
133       -0.022  -0.055   0.000  -0.077
134        0.022   0.055   0.000   0.077
135        0.021   0.053   0.000   0.074
136       -0.022  -0.056   0.000  -0.077
137        0.001   0.002   0.000   0.004
138       -0.002  -0.004   0.000  -0.006
139       -0.002  -0.005   0.000  -0.007
140       -0.002  -0.008   0.000  -0.010
141        0.002   0.004   0.000   0.006
142        0.002   0.004   0.000   0.006
143        0.002   0.004   0.000   0.006
144       -0.002  -0.004   0.000  -0.006
145       -0.001  -0.005   0.000  -0.007
146        0.002   0.004   0.000   0.006
147        0.002   0.005   0.000   0.007
148        0.002   0.004   0.000   0.006
149       -0.002  -0.008   0.000  -0.010
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153       -0.000   0.001   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.005  -0.105   0.000  -0.110
158        0.000   0.000   0.000   0.000
159       -0.000   0.001   0.000   0.001
160        0.000   0.000   0.000   0.000
161       -0.005  -0.107   0.000  -0.112
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.001   0.000   0.001
165       -0.000   0.001   0.000   0.001
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.002   0.000  -0.002
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000  -0.002   0.000  -0.002
171        0.000  -0.001   0.000  -0.001
172       -0.000  -0.002   0.000  -0.002
173       -0.000  -0.000   0.000  -0.000
174       -0.008  -0.681   0.000  -0.689
------------------------------------------------
tot       -0.014  -0.873  -0.910  -1.797
 
    FORLOC:  cpu time    0.2286: real time    0.2287
    FORNL :  cpu time   44.3395: real time   44.4660
    STRESS:  cpu time   58.6805: real time   58.7105
    FORCOR:  cpu time    1.1657: real time    1.1675
    OFIELD:  cpu time    0.0028: real time    0.0034

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

         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)  -13.20481

 E6    (eV) :    -8.9347
 E8    (eV) :    -4.2701
 % E8        : 32.34
    FORVDW:  cpu time    1.2646: real time    1.3589

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   413.43553   413.43553   413.43553
  Ewald  104179.14252 -5321.03896 -7122.96813  -161.72808  -527.35274   -30.16800
  Hartree112310.37322  8794.47780  6680.76026   -81.88643  -522.27385   -26.08352
  E(xc)   -3203.53253 -3215.10904 -3214.19986    -0.28315     0.04611    -0.02132
  Local  ************-14702.68154-10752.26992   230.66368  1051.08740    56.81914
  n-local  -202.05326  -192.53358  -184.98348     0.18965     0.20650     0.08638
  augment  1716.16292  1754.45174  1737.58354     1.82168    -0.54712    -0.52371
  Kinetic 12324.58278 12469.54330 12443.85115    12.21770    -1.17224    -0.48707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.60515    -5.16384    -5.46705     0.04991     0.00758    -0.00289
  -------------------------------------------------------------------------------------
  Total       0.62775    -4.61857    -4.25796     1.04496     0.00164    -0.38101
  in kB       0.15122    -1.11260    -1.02573     0.25173     0.00039    -0.09178
  external pressure =       -0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors
    15.485900000 22.407200000 22.418200000     0.066296012  0.051850608  0.051821779


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.129E+01 0.518E+03 0.302E+03   0.129E+01 -.516E+03 -.300E+03   0.326E-02 -.264E+01 -.153E+01
   -.176E+02 -.511E+03 -.367E+03   0.175E+02 0.509E+03 0.365E+03   0.149E+00 0.200E+01 0.199E+01
   -.246E-01 -.520E+03 0.309E+03   0.528E-01 0.518E+03 -.307E+03   -.311E-01 0.263E+01 -.155E+01
   -.189E+02 0.538E+03 -.334E+03   0.190E+02 -.535E+03 0.333E+03   -.370E-01 -.263E+01 0.147E+01
   -.149E+00 -.567E+01 -.593E+03   0.154E+00 0.567E+01 0.590E+03   -.712E-02 0.100E-01 0.298E+01
   -.206E+02 0.525E+01 0.588E+03   0.206E+02 -.525E+01 -.586E+03   0.103E-01 -.162E-02 -.298E+01
   0.119E+01 0.515E+03 0.303E+03   -.120E+01 -.513E+03 -.302E+03   0.160E-01 -.261E+01 -.152E+01
   0.693E+01 -.528E+03 -.315E+03   -.699E+01 0.526E+03 0.314E+03   0.514E-01 0.263E+01 0.144E+01
   0.572E+00 -.518E+03 0.301E+03   -.569E+00 0.515E+03 -.300E+03   -.191E-02 0.261E+01 -.154E+01
   0.297E+02 0.512E+03 -.341E+03   -.297E+02 -.510E+03 0.340E+03   -.118E+00 -.196E+01 0.196E+01
   0.534E+00 -.195E+01 -.602E+03   -.534E+00 0.195E+01 0.600E+03   -.458E-03 -.962E-03 0.304E+01
   0.298E+02 0.109E+02 0.331E+03   -.298E+02 -.109E+02 -.331E+03   -.831E-03 0.473E-01 0.838E+00
   0.615E+02 -.686E+02 0.432E+02   -.667E+02 0.701E+02 -.455E+02   0.522E+01 -.148E+01 0.228E+01
   -.635E+02 0.729E+02 -.426E+02   0.687E+02 -.744E+02 0.448E+02   -.525E+01 0.148E+01 -.220E+01
   0.620E+02 -.435E+01 -.810E+02   -.673E+02 0.555E+01 0.834E+02   0.523E+01 -.120E+01 -.241E+01
   -.647E+02 0.205E+00 0.820E+02   0.699E+02 -.148E+01 -.845E+02   -.518E+01 0.128E+01 0.247E+01
   0.618E+02 0.712E+02 0.391E+02   -.670E+02 -.739E+02 -.392E+02   0.524E+01 0.268E+01 0.147E+00
   -.623E+02 -.690E+02 -.430E+02   0.676E+02 0.716E+02 0.432E+02   -.530E+01 -.258E+01 -.151E+00
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   -.271E+03 0.101E+03 0.210E+03   0.312E+03 -.112E+03 -.229E+03   -.406E+02 0.111E+02 0.190E+02
   0.259E+03 0.241E+03 -.554E+01   -.300E+03 -.263E+03 0.571E+01   0.408E+02 0.217E+02 -.163E+00
   -.262E+03 -.231E+03 -.114E+02   0.303E+03 0.252E+03 0.117E+02   -.412E+02 -.209E+02 -.336E+00
   -.255E+03 0.135E+03 -.211E+03   0.295E+03 -.146E+03 0.230E+03   -.407E+02 0.107E+02 -.192E+02
   0.263E+03 -.867E+02 0.206E+03   -.304E+03 0.971E+02 -.224E+03   0.412E+02 -.105E+02 0.183E+02
   0.264E+03 -.136E+03 -.207E+03   -.305E+03 0.147E+03 0.226E+03   0.408E+02 -.111E+02 -.186E+02
   -.250E+03 0.892E+02 0.205E+03   0.291E+03 -.100E+03 -.223E+03   -.411E+02 0.107E+02 0.183E+02
   0.262E+03 0.233E+03 -.115E+02   -.303E+03 -.254E+03 0.119E+02   0.411E+02 0.211E+02 -.428E+00
   -.260E+03 -.239E+03 -.481E+01   0.301E+03 0.261E+03 0.471E+01   -.408E+02 -.216E+02 0.990E-01
   0.658E+02 0.299E+02 0.791E+03   -.672E+02 -.309E+02 -.816E+03   0.138E+01 0.959E+00 0.252E+02
 -----------------------------------------------------------------------------------------------
   -.235E+01 -.121E+01 -.269E+02   -.426E-12 0.338E-12 -.227E-12   0.235E+01 0.122E+01 0.269E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16440     -0.99635      5.84654        -0.000644      0.000628      0.001256
     -2.59118     12.14263     13.46765        -0.009409      0.006295     -0.010893
      2.58361      1.00110      5.82708        -0.000078     -0.001355      0.000464
     -0.01632     10.13391     13.44181         0.000303      0.000036      0.002572
      0.00297      0.01275      7.55831        -0.000247      0.000496     -0.001901
      2.55182     11.13393     11.71350        -0.001245      0.000037      0.001614
     12.90438     -0.99006      5.84511        -0.000708      0.001488      0.001110
      5.11410     12.13959     13.44768        -0.002310      0.000008      0.001722
     10.32233      1.00166      5.85464        -0.000718     -0.001507      0.001267
      7.68828     10.12683     13.48728         0.007678     -0.005727     -0.011284
      7.74114      0.00473      7.58296        -0.000603     -0.001007     -0.001522
     10.27797     11.11781     11.59690        -0.000587     -0.001994      0.001339
      2.91282      4.13932      7.44555         0.000813      0.000715     -0.003447
     -0.34126      7.01636     11.80968        -0.008444      0.009254     -0.000165
      0.34664     -2.95169      9.48769         0.000461      0.002857      0.001981
      2.21494     14.08508      9.79229        -0.002976     -0.002659      0.000589
      5.50324     -1.17112      2.33571        -0.000451     -0.003983      0.000944
     -2.92058     12.25848     16.92539        -0.001932      0.000146     -0.003016
      2.25152      1.13989      2.29490         0.001669      0.001468     -0.000053
      0.31961      9.95649     16.97635        -0.000391     -0.002428     -0.001391
      4.82449     -4.12503      7.46271        -0.001623     -0.000908     -0.002557
     -2.22152     15.31131     11.86891        -0.001383      0.001124      0.003376
     -0.33333      2.99314      9.46996         0.001514     -0.001408      0.000351
      2.90024      8.18161      9.79079         0.001499      0.001784      0.000585
     10.65041      4.13602      7.48264        -0.001076     -0.000259     -0.001295
      7.32548      6.95586     11.88975        -0.000424     -0.002471      0.005796
      8.07909     -2.96364      9.49028        -0.000886      0.001621      0.001302
      9.95294     14.06573      9.83601         0.001901     -0.001631     -0.002269
     13.23007     -1.14228      2.30000        -0.001026     -0.000762      0.000699
      4.78488     12.32048     16.96615        -0.000643      0.003565     -0.001171
      9.98386      1.16447      2.32656        -0.000610      0.002841      0.000864
      8.03319     10.02127     16.93403        -0.001177      0.000088     -0.003372
     12.57069     -4.13288      7.49526        -0.000684      0.000130     -0.000745
      5.45948     15.26760     11.82098         0.007608     -0.009464     -0.000005
      7.38132      2.97441      9.49510        -0.001196     -0.003853      0.004054
     10.64283      8.18779      9.82487        -0.004280      0.000699     -0.001483
     12.19691     11.68450      9.10493         0.018731      0.002737     -0.009619
     -2.06815     11.51940      7.80601         0.027310      0.008863     -0.003653
     -1.54801     11.64477      9.51611         0.016879     -0.003922      0.000930
     -2.23936     13.07133      8.68830         0.024846      0.003435      0.006030
      4.52244      2.65491      7.56951         0.001915      0.000168      0.000937
     -1.95293      8.50283     11.70380        -0.001990     -0.003327     -0.001603
      0.61713     13.46799     11.16215         0.000451      0.000275      0.000270
      1.94990     -2.31488      8.13342         0.000984      0.000650      0.000373
     -0.63773     -0.31671      3.52895         0.001028      0.000994     -0.000643
      3.17907     11.46621     15.74179        -0.002458      0.000853      0.001639
      0.63378      0.31830      3.52626        -0.000863      0.001052     -0.003601
      1.91990     10.80957     15.74314         0.000583      0.000211      0.000209
     -0.63566     13.80518     11.74007        -0.001855     -0.002619     -0.001108
      3.21600     -2.63907      7.57717        -0.002250     -0.001083      0.000442
      5.78556      2.33320      8.13456        -0.002068      0.000094      0.000407
     -3.22285      8.81858     11.15397         0.000753      0.003312      0.007756
      3.87568      3.86413      7.87025         0.000818     -0.000308     -0.000926
     -1.31060      7.29222     11.39994        -0.004291      0.003805     -0.001042
      1.31159     -3.17634      9.03859        -0.000707     -0.000159      0.001303
      1.25797     14.32301     10.25147        -0.004164      0.002245      0.002103
      6.46881     -0.67127      2.36326         0.001877     -0.000707      0.001187
     -3.89622     11.77855     16.89761         0.000451      0.000792     -0.005416
      1.27969      0.65209      2.32480        -0.004404     -0.001854     -0.000543
      1.28217     10.46184     16.94357         0.000971     -0.000032      0.000143
     -1.26378     15.02452     11.44342        -0.002977     -0.001395      0.002923
      3.85966     -3.84839      7.88204        -0.001031     -0.000126     -0.000516
     -1.30390      3.21133      9.02980        -0.002836      0.001523     -0.001275
      3.85542      7.94413     10.25408         0.000882     -0.000064      0.003055
      4.51189      4.71294      8.75760         0.000428      0.001445      0.000985
     -1.96221      6.44029     10.52655        -0.005001      0.005173      0.000171
      1.96153     -4.35811      9.34490         0.000537     -0.000192      0.001925
      0.62153     15.51429      9.95598        -0.000748     -0.002280      0.000993
      7.11271     -0.33717      1.18684         0.000421     -0.001499     -0.000894
     -4.54701     11.46024     18.07443        -0.003735      0.000111      0.001944
      0.63014      0.32120      1.14906         0.000376      0.000871     -0.001070
      1.92850     10.80220     18.11761        -0.001001     -0.001259      0.000181
     -0.62468     15.85980     10.54765         0.001253      0.003078      0.000526
      3.21605     -4.69617      8.76461        -0.001778     -0.000811     -0.000328
     -1.95724      4.39120      9.33728         0.001292      0.001727      0.001752
      4.49676      6.75547      9.95680        -0.000659     -0.000777      0.000871
     12.26878      2.65925      7.58400         0.000424      0.001101      0.000250
      5.73971      8.46207     11.75501        -0.000074      0.002348     -0.000183
      8.32776     13.44506     11.16554        -0.004241     -0.006963      0.007961
      9.69300     -2.32286      8.15159         0.000449     -0.001147      0.001206
      7.11297     -0.32474      3.56017         0.001123     -0.000370     -0.001583
     10.93777     11.44543     15.69639        -0.000290     -0.002570     -0.003416
      8.37807      0.32075      3.55911        -0.001820      0.000299     -0.000924
      9.65548     10.83567     15.70022        -0.001984      0.003298     -0.006049
      7.06007     13.76916     11.71599         0.001205      0.003465     -0.002568
     10.96100     -2.64583      7.59760        -0.001827     -0.001317      0.000975
     13.53997      2.34216      8.13341        -0.000576      0.001846      0.001259
      4.48989      8.79912     11.17029        -0.002061     -0.001901      0.001264
     11.62056      3.86555      7.89357         0.001384      0.000816      0.001134
      6.37039      7.24352     11.45935        -0.002185     -0.000489      0.002421
      9.04760     -3.18800      9.04881         0.001234     -0.001550      0.000269
      8.98739     14.30709     10.27508         0.003522      0.007338     -0.007484
     14.20199     -0.65446      2.32871        -0.000751      0.000802     -0.000345
      3.82231     11.81503     16.93864        -0.002696      0.000329     -0.001379
      9.01834      0.66458      2.35883        -0.003030     -0.000113     -0.000594
      9.00835     10.50184     16.90319        -0.002208     -0.000034     -0.002753
      6.42734     14.98496     11.41218         0.002639     -0.003586     -0.000531
     11.60249     -3.85669      7.90738        -0.000017      0.000513      0.000755
      6.41798      3.19702      9.04155        -0.002418     -0.000359      0.001737
     11.61014      7.95256     10.26316        -0.002675     -0.006919     -0.004472
     12.26536      4.71816      8.77124        -0.000843      0.002236     -0.000285
      5.74007      6.41114     10.55492        -0.001872     -0.002927      0.003589
      9.69281     -4.37254      9.35348        -0.001513      0.000152      0.002888
      8.34864     15.49716      9.97310         0.004453     -0.010063      0.002189
     14.85102     -0.32725      1.15140         0.000098      0.000354     -0.003569
      3.18268     11.47376     18.11540        -0.000063      0.001401      0.000097
      8.36945      0.32930      1.18471         0.000179      0.001282      0.000954
      9.66453     10.81778     18.07714         0.000458      0.000173      0.000045
      7.08632     15.83336     10.54037         0.006799     -0.004017     -0.000810
     10.95328     -4.70668      8.78562         0.000539     -0.002251      0.001062
      5.76389      4.37731      9.34463        -0.002023     -0.001524      0.003387
     12.25916      6.76849      9.95985        -0.007090      0.010920      0.001763
     -2.28558     11.97942      8.77701         0.021145      0.003398     -0.002438
      5.16191      0.71524      6.82416        -0.000393     -0.002605     -0.001114
     -2.58580     10.44788     12.45181        -0.001702      0.002626      0.014954
      2.58179     -0.70277      6.81920         0.000113      0.001987     -0.001274
     -0.01526     11.85473     12.47513        -0.002652     -0.005531     -0.003604
      0.00010      0.00589      5.58237         0.000003     -0.000733      0.002068
      2.54853     11.13673     13.68785        -0.001231      0.000390     -0.003854
      4.17486      1.60638      6.75283        -0.001855      0.000892      0.002220
     -1.59766      9.55618     12.51163        -0.000926     -0.002800      0.000808
      0.96318     12.23468     11.65673         0.003554      0.003038      0.000993
      1.59518     -1.08872      7.62556        -0.001713     -0.002512     -0.000477
      6.75952     -0.50379      4.87414        -0.001454      0.001468     -0.002488
     -4.18988     11.60657     14.38475         0.004530     -0.005664     -0.001703
      0.98963      0.50085      4.84099         0.000655     -0.003260     -0.002893
      1.56849     10.62429     14.42854        -0.001949      0.001972      0.003035
      3.56903     -1.59408      6.75935         0.001501     -0.000859      0.003015
     -0.99124     12.75712     12.55668        -0.009689     -0.004960     -0.009984
     -1.58963      1.11510      7.62773         0.000974      0.002882     -0.001360
      4.14045     10.03190     11.66508        -0.006302     -0.004050      0.001658
     12.90662      0.72281      6.82802        -0.000842     -0.002094     -0.001413
      5.11431     10.41170     12.48887         0.001016      0.004912     -0.003311
     10.32610     -0.70726      6.84277        -0.000412      0.001537     -0.001270
      7.67834     11.81868     12.46252        -0.001026     -0.003478      0.012370
      7.74501      0.00045      5.61353        -0.000530      0.000248      0.002642
     10.29157     11.13673     13.64090        -0.001258     -0.000433     -0.002396
     11.91565      1.61032      6.77001        -0.002123      0.000422      0.003343
      6.08989      9.50939     12.57555         0.007498      0.004660     -0.010566
      8.66454     12.22120     11.67803         0.006307      0.007237      0.001146
      9.33840     -1.09530      7.64732        -0.002335     -0.003603     -0.000628
     14.49484     -0.49309      4.84589        -0.001671      0.001980     -0.002817
      3.52862     11.64991     14.42738         0.000127     -0.000897      0.002284
      8.73115      0.50313      4.87366         0.000416     -0.001470     -0.002206
      9.29029     10.67143     14.39187        -0.006081      0.005199     -0.001470
     11.31444     -1.59816      6.78009         0.000857     -0.001583      0.003236
      6.69667     12.71702     12.52251        -0.001923      0.003593      0.000915
      6.14412      1.10500      7.63469         0.000228      0.002866      0.000568
     11.91583     10.03947     11.66625        -0.009267     -0.010023      0.004431
     -1.28486     -1.83905      7.48311         0.000017      0.003669     -0.001581
      3.83734     12.98316     11.79236        -0.000542     -0.003386     -0.000284
      3.87851     -0.00202      4.27403         0.000181     -0.001234      0.003888
     -1.31449     11.09154     15.01217         0.002259      0.007621     -0.006458
      1.29088      1.86235      7.46559        -0.000507     -0.003033     -0.003302
      1.26671      9.28592     11.79214        -0.001157      0.002590      0.000477
      6.44950     -1.84515      7.50089        -0.000590      0.002570     -0.001773
     -3.86958     13.25498     12.05314        -0.007813      0.011513     -0.000293
     11.60846      0.00264      4.28889        -0.000826      0.000212      0.004322
      6.41215     11.18939     15.02501        -0.003788     -0.008466     -0.007483
      9.03133      1.85497      7.50056        -0.001051     -0.004318     -0.001410
      8.96753      8.98435     12.10114         0.007733     -0.011746     -0.002400
     -1.33174      5.25084     10.21938        -0.002696      0.002839      0.000974
      3.88142      5.90515      9.05839         0.001808      0.001475     -0.001170
      1.34180     -5.20564     10.23997         0.002130      0.001514      0.005424
      1.24680     16.36671      9.06704        -0.003737     -0.001798     -0.000841
      3.88733     21.58281      0.00528         0.001494     -0.003736     -0.000043
     -1.32117    -10.47348     19.25770        -0.003279      0.000403     -0.003159
      6.37674      5.22552     10.24357        -0.005472     -0.004003      0.008383
     11.63073      5.90461      9.08487         0.001379      0.007547      0.001176
      9.06068     -5.22864     10.23444         0.003104     -0.002619      0.004117
      8.98404     16.35778      9.09896        -0.001314     -0.007686      0.003978
      9.03896     10.49110     19.26185         0.000275      0.000011     -0.002732
      6.41010    -10.45002     19.29662        -0.003166      0.002143     -0.000372
     10.22244     11.06510      9.95985         0.006051      0.007731      0.007748
 -----------------------------------------------------------------------------------
    total drift:                               -0.002040      0.001865     -0.000386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1259.13516293 eV

  energy  without entropy=    -1259.13516293  energy(sigma->0) =    -1259.13516293
 


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


    POTLOK:  cpu time    1.1385: real time    1.1389


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


 stress matrix after NEB project (eV)
      0.62775      1.04496     -0.38101
      1.04496     -4.61857      0.00164
     -0.38101      0.00164     -4.25796
  FORCES: max atom, RMS     0.028943    0.006875
  FORCE total and by dimension    0.090690    0.027310
  Stress total and by dimension    6.506132    4.618575
 writing wavefunctions
     LOOP+:  cpu time  358.3979: real time  359.4258
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.540   7.341   8.266
  2        0.392   0.556   7.339   8.287
  3        0.384   0.537   7.339   8.259
  4        0.388   0.547   7.345   8.281
  5        0.384   0.537   7.338   8.259
  6        0.386   0.542   7.342   8.270
  7        0.382   0.534   7.337   8.254
  8        0.389   0.548   7.346   8.283
  9        0.384   0.538   7.339   8.262
 10        0.392   0.556   7.340   8.288
 11        0.383   0.536   7.338   8.258
 12        0.453   0.664   7.222   8.338
 13        0.634   0.048   0.000   0.682
 14        0.633   0.048   0.000   0.681
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.681
 17        0.634   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.681
 19        0.633   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.681
 22        0.633   0.049   0.000   0.682
 23        0.634   0.048   0.000   0.681
 24        0.634   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.681
 26        0.634   0.049   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.631   0.048   0.000   0.679
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.682
 31        0.634   0.048   0.000   0.681
 32        0.633   0.048   0.000   0.681
 33        0.634   0.048   0.000   0.681
 34        0.633   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.631   0.048   0.000   0.679
 37        0.635   0.046   0.000   0.681
 38        0.641   0.043   0.000   0.685
 39        0.642   0.043   0.000   0.685
 40        0.641   0.043   0.000   0.684
 41        0.864   1.793   0.000   2.657
 42        0.864   1.794   0.000   2.658
 43        0.864   1.794   0.000   2.658
 44        0.864   1.794   0.000   2.658
 45        0.863   1.791   0.000   2.655
 46        0.864   1.795   0.000   2.660
 47        0.864   1.792   0.000   2.656
 48        0.864   1.795   0.000   2.659
 49        0.864   1.792   0.000   2.655
 50        0.864   1.794   0.000   2.658
 51        0.864   1.794   0.000   2.658
 52        0.864   1.796   0.000   2.660
 53        0.862   1.799   0.000   2.661
 54        0.862   1.799   0.000   2.661
 55        0.862   1.799   0.000   2.662
 56        0.862   1.799   0.000   2.661
 57        0.863   1.800   0.000   2.663
 58        0.862   1.798   0.000   2.660
 59        0.862   1.797   0.000   2.659
 60        0.862   1.799   0.000   2.662
 61        0.864   1.800   0.000   2.664
 62        0.862   1.799   0.000   2.661
 63        0.862   1.798   0.000   2.660
 64        0.862   1.799   0.000   2.660
 65        0.851   1.739   0.000   2.590
 66        0.851   1.738   0.000   2.589
 67        0.851   1.740   0.000   2.591
 68        0.851   1.740   0.000   2.591
 69        0.851   1.741   0.000   2.592
 70        0.851   1.737   0.000   2.588
 71        0.850   1.739   0.000   2.590
 72        0.851   1.741   0.000   2.592
 73        0.851   1.741   0.000   2.593
 74        0.851   1.740   0.000   2.591
 75        0.851   1.740   0.000   2.590
 76        0.851   1.740   0.000   2.590
 77        0.864   1.793   0.000   2.657
 78        0.863   1.791   0.000   2.655
 79        0.864   1.795   0.000   2.660
 80        0.864   1.793   0.000   2.657
 81        0.864   1.795   0.000   2.660
 82        0.864   1.795   0.000   2.659
 83        0.864   1.794   0.000   2.658
 84        0.864   1.796   0.000   2.660
 85        0.864   1.793   0.000   2.657
 86        0.863   1.791   0.000   2.654
 87        0.864   1.793   0.000   2.656
 88        0.864   1.793   0.000   2.657
 89        0.862   1.798   0.000   2.660
 90        0.864   1.800   0.000   2.664
 91        0.862   1.799   0.000   2.661
 92        0.862   1.796   0.000   2.658
 93        0.862   1.797   0.000   2.659
 94        0.863   1.800   0.000   2.663
 95        0.862   1.799   0.000   2.662
 96        0.862   1.799   0.000   2.661
 97        0.862   1.798   0.000   2.660
 98        0.862   1.797   0.000   2.659
 99        0.862   1.799   0.000   2.662
100        0.862   1.797   0.000   2.659
101        0.851   1.740   0.000   2.590
102        0.851   1.742   0.000   2.593
103        0.851   1.740   0.000   2.591
104        0.850   1.737   0.000   2.587
105        0.850   1.739   0.000   2.590
106        0.851   1.741   0.000   2.592
107        0.851   1.741   0.000   2.592
108        0.851   1.738   0.000   2.589
109        0.851   1.738   0.000   2.589
110        0.850   1.739   0.000   2.589
111        0.851   1.740   0.000   2.591
112        0.851   1.737   0.000   2.588
113        0.841   1.807   0.000   2.648
114        1.258   2.578   0.000   3.836
115        1.257   2.581   0.000   3.838
116        1.258   2.579   0.000   3.837
117        1.258   2.579   0.000   3.837
118        1.259   2.575   0.000   3.834
119        1.259   2.579   0.000   3.838
120        1.239   2.623   0.000   3.863
121        1.240   2.624   0.000   3.864
122        1.240   2.625   0.000   3.865
123        1.240   2.624   0.000   3.864
124        1.240   2.626   0.000   3.866
125        1.239   2.624   0.000   3.862
126        1.240   2.622   0.000   3.862
127        1.240   2.626   0.000   3.866
128        1.240   2.625   0.000   3.865
129        1.239   2.621   0.000   3.860
130        1.240   2.623   0.000   3.863
131        1.240   2.625   0.000   3.865
132        1.258   2.577   0.000   3.836
133        1.258   2.579   0.000   3.837
134        1.258   2.577   0.000   3.835
135        1.257   2.582   0.000   3.839
136        1.258   2.579   0.000   3.837
137        1.250   2.579   0.000   3.829
138        1.240   2.624   0.000   3.864
139        1.239   2.621   0.000   3.860
140        1.238   2.636   0.000   3.875
141        1.240   2.623   0.000   3.863
142        1.240   2.621   0.000   3.861
143        1.240   2.628   0.000   3.867
144        1.240   2.625   0.000   3.864
145        1.239   2.625   0.000   3.863
146        1.239   2.621   0.000   3.861
147        1.240   2.625   0.000   3.865
148        1.239   2.623   0.000   3.863
149        1.238   2.635   0.000   3.873
150        1.599   3.511   0.000   5.110
151        1.599   3.512   0.000   5.111
152        1.599   3.511   0.000   5.110
153        1.599   3.515   0.000   5.113
154        1.599   3.511   0.000   5.110
155        1.599   3.512   0.000   5.111
156        1.599   3.511   0.000   5.110
157        1.602   3.508   0.000   5.109
158        1.599   3.511   0.000   5.110
159        1.599   3.515   0.000   5.114
160        1.599   3.511   0.000   5.110
161        1.602   3.507   0.000   5.109
162        1.560   3.584   0.000   5.144
163        1.560   3.583   0.000   5.143
164        1.560   3.585   0.000   5.145
165        1.560   3.584   0.000   5.144
166        1.560   3.585   0.000   5.145
167        1.560   3.583   0.000   5.143
168        1.560   3.585   0.000   5.145
169        1.560   3.583   0.000   5.143
170        1.560   3.585   0.000   5.144
171        1.560   3.583   0.000   5.142
172        1.560   3.584   0.000   5.143
173        1.560   3.585   0.000   5.145
174        1.606   3.237   0.000   4.842
------------------------------------------------
tot      169.504 320.046  87.968 577.518
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.912   0.950
  2        0.010   0.025   0.811   0.847
  3       -0.010  -0.027  -0.914  -0.951
  4       -0.011  -0.027  -0.909  -0.946
  5        0.011   0.026   0.917   0.954
  6        0.011   0.026   0.911   0.948
  7       -0.011  -0.027  -0.918  -0.955
  8       -0.011  -0.027  -0.909  -0.946
  9        0.011   0.026   0.915   0.952
 10        0.010   0.025   0.813   0.849
 11       -0.010  -0.027  -0.915  -0.952
 12       -0.018  -0.002  -1.626  -1.646
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000  -0.000   0.000  -0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.001
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.001
 27        0.000   0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.001  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.001   0.000   0.000   0.001
 42        0.001  -0.000   0.000   0.000
 43       -0.001  -0.001   0.000  -0.001
 44       -0.001  -0.000   0.000  -0.001
 45        0.001   0.000   0.000   0.001
 46        0.001   0.001   0.000   0.001
 47        0.001   0.000   0.000   0.001
 48        0.001   0.001   0.000   0.001
 49       -0.001  -0.001   0.000  -0.002
 50       -0.001  -0.000   0.000  -0.001
 51        0.001   0.000   0.000   0.001
 52        0.001   0.001   0.000   0.002
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.001   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.001  -0.002   0.000  -0.002
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.001
 65        0.000  -0.001   0.000  -0.001
 66        0.000  -0.002   0.000  -0.002
 67       -0.000   0.001   0.000   0.001
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000  -0.002   0.000  -0.002
 71        0.000  -0.001   0.000  -0.001
 72        0.000  -0.001   0.000  -0.001
 73       -0.000   0.001   0.000   0.001
 74       -0.000   0.001   0.000   0.001
 75       -0.000   0.001   0.000   0.001
 76       -0.000   0.001   0.000   0.001
 77       -0.001  -0.000   0.000  -0.001
 78       -0.001  -0.001   0.000  -0.002
 79        0.001   0.002   0.000   0.002
 80        0.001   0.001   0.000   0.001
 81       -0.001  -0.001   0.000  -0.001
 82        0.000  -0.001   0.000  -0.001
 83       -0.001  -0.000   0.000  -0.001
 84        0.000  -0.001   0.000  -0.001
 85        0.001  -0.000   0.000   0.000
 86        0.001   0.000   0.000   0.001
 87       -0.001  -0.000   0.000  -0.001
 88       -0.001  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.001
 90       -0.001  -0.002   0.000  -0.002
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.002   0.000  -0.001
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97        0.000  -0.001   0.000  -0.001
 98        0.000  -0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.001   0.000  -0.001
101       -0.000   0.001   0.000   0.001
102       -0.000   0.001   0.000   0.001
103        0.000  -0.001   0.000  -0.001
104        0.000  -0.001   0.000  -0.001
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107       -0.000   0.001   0.000   0.001
108       -0.000  -0.002   0.000  -0.002
109        0.000  -0.001   0.000  -0.001
110        0.000  -0.001   0.000  -0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.001   0.000  -0.001
113       -0.001  -0.005   0.000  -0.005
114        0.022   0.055   0.000   0.077
115        0.021   0.054   0.000   0.075
116       -0.022  -0.055   0.000  -0.077
117       -0.022  -0.055   0.000  -0.077
118        0.022   0.055   0.000   0.076
119        0.022   0.055   0.000   0.077
120        0.002   0.004   0.000   0.006
121        0.002   0.005   0.000   0.007
122       -0.002  -0.004   0.000  -0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.001  -0.006   0.000  -0.007
126        0.002   0.004   0.000   0.006
127        0.002   0.004   0.000   0.006
128       -0.002  -0.004   0.000  -0.006
129       -0.002  -0.005   0.000  -0.007
130       -0.002  -0.004   0.000  -0.006
131       -0.002  -0.004   0.000  -0.006
132       -0.022  -0.055   0.000  -0.077
133       -0.022  -0.055   0.000  -0.077
134        0.022   0.055   0.000   0.077
135        0.021   0.053   0.000   0.074
136       -0.022  -0.056   0.000  -0.077
137        0.001   0.002   0.000   0.004
138       -0.002  -0.004   0.000  -0.006
139       -0.002  -0.005   0.000  -0.007
140       -0.002  -0.008   0.000  -0.010
141        0.002   0.004   0.000   0.006
142        0.002   0.004   0.000   0.006
143        0.002   0.004   0.000   0.006
144       -0.002  -0.004   0.000  -0.006
145       -0.001  -0.005   0.000  -0.007
146        0.002   0.004   0.000   0.006
147        0.002   0.005   0.000   0.007
148        0.002   0.004   0.000   0.006
149       -0.002  -0.008   0.000  -0.010
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153       -0.000   0.001   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.005  -0.105   0.000  -0.110
158        0.000   0.000   0.000   0.000
159       -0.000   0.001   0.000   0.001
160        0.000   0.000   0.000   0.000
161       -0.005  -0.107   0.000  -0.112
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.001   0.000   0.001
165       -0.000   0.001   0.000   0.001
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.002   0.000  -0.002
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000  -0.002   0.000  -0.002
171        0.000  -0.001   0.000  -0.001
172       -0.000  -0.002   0.000  -0.002
173       -0.000  -0.000   0.000  -0.000
174       -0.008  -0.681   0.000  -0.689
------------------------------------------------
tot       -0.014  -0.873  -0.910  -1.797
 

 total amount of memory used by VASP on root node   364395. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      80900. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        559. kBytes
   wavefun   :     166716. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      537.965
                            User time (sec):      531.900
                          System time (sec):        6.065
                         Elapsed time (sec):      541.754
  
                   Maximum memory used (kb):      629640.
                   Average memory used (kb):           0.
  
                          Minor page faults:       143296
                          Major page faults:           10
                 Voluntary context switches:        12525
