 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  04:09:34
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


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

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

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.936  0.500  0.500- 111 1.90 135 1.90 133 1.90 109 1.90   2 2.37
   2  0.064  0.500  0.500- 136 1.90 112 1.90 134 1.90 110 1.90   1 2.37
   3  0.500  0.938  0.062- 113 1.92 138 1.92 140 1.93 115 1.93   4 2.31
   4  0.500  0.062  0.938- 137 1.92 114 1.92 139 1.93 116 1.93   3 2.31
   5  0.938  0.500  0.062- 147 1.92 117 1.92 125 1.93 143 1.93   6 2.31
   6  0.062  0.500  0.938- 118 1.92 148 1.92 126 1.93 144 1.93   5 2.31
   7  0.938  0.062  0.500- 141 1.92 123 1.92 149 1.93 119 1.93   8 2.31
   8  0.062  0.938  0.500- 124 1.92 142 1.92 150 1.93 120 1.93   7 2.31
   9  0.500  0.936  0.500- 151 1.90 122 1.90 130 1.90 155 1.90  10 2.37
  10  0.500  0.064  0.500- 152 1.90 121 1.90 129 1.90 156 1.90   9 2.37
  11  0.500  0.500  0.936- 127 1.90 146 1.90 131 1.90 154 1.90  12 2.37
  12  0.500  0.500  0.064- 128 1.90 145 1.90 132 1.90 153 1.90  11 2.37
  13  0.002  0.530  0.235-  85 1.09
  14  0.998  0.470  0.765-  86 1.09
  15  0.235  0.235  0.530-  87 1.09
  16  0.765  0.765  0.470-  88 1.09
  17  0.234  0.234  0.002-  89 1.09
  18  0.766  0.766  0.998-  90 1.09
  19  0.530  0.002  0.235-  91 1.09
  20  0.470  0.998  0.765-  92 1.09
  21  0.002  0.234  0.234-  93 1.09
  22  0.998  0.766  0.766-  94 1.09
  23  0.002  0.235  0.530-  95 1.09
  24  0.998  0.765  0.470-  96 1.09
  25  0.530  0.235  0.235-  97 1.09
  26  0.470  0.765  0.765-  98 1.09
  27  0.234  0.002  0.234-  99 1.09
  28  0.766  0.998  0.766- 100 1.09
  29  0.235  0.530  0.002- 101 1.09
  30  0.765  0.470  0.998- 102 1.09
  31  0.235  0.530  0.235- 103 1.09
  32  0.765  0.470  0.765- 104 1.09
  33  0.235  0.002  0.530- 105 1.09
  34  0.765  0.998  0.470- 106 1.09
  35  0.530  0.235  0.002- 107 1.09
  36  0.470  0.765  0.998- 108 1.09
  37  0.069  0.524  0.339- 136 1.28 109 1.28  61 1.49
  38  0.931  0.476  0.661- 135 1.28 110 1.28  62 1.49
  39  0.069  0.339  0.524- 112 1.28 133 1.28  63 1.49
  40  0.931  0.661  0.476- 111 1.28 134 1.28  64 1.49
  41  0.338  0.069  0.069- 138 1.28 114 1.28  65 1.49
  42  0.662  0.931  0.931- 113 1.28 137 1.28  66 1.49
  43  0.525  0.069  0.069- 115 1.28 139 1.28  67 1.49
  44  0.475  0.931  0.931- 140 1.28 116 1.28  68 1.49
  45  0.069  0.338  0.069- 117 1.28 148 1.28  69 1.49
  46  0.931  0.662  0.931- 147 1.28 118 1.28  70 1.49
  47  0.069  0.069  0.525- 150 1.28 119 1.28  71 1.49
  48  0.931  0.931  0.475- 120 1.28 149 1.28  72 1.49
  49  0.524  0.069  0.339- 121 1.28 155 1.28  73 1.49
  50  0.476  0.931  0.661- 122 1.28 156 1.28  74 1.49
  51  0.069  0.069  0.338- 124 1.28 141 1.28  75 1.49
  52  0.931  0.931  0.662- 123 1.28 142 1.28  76 1.49
  53  0.069  0.525  0.069- 126 1.28 143 1.28  77 1.49
  54  0.931  0.475  0.931- 125 1.28 144 1.28  78 1.49
  55  0.339  0.524  0.069- 128 1.28 154 1.28  79 1.49
  56  0.661  0.476  0.931- 127 1.28 153 1.28  80 1.49
  57  0.339  0.069  0.524- 152 1.28 130 1.28  81 1.49
  58  0.661  0.931  0.476- 151 1.28 129 1.28  82 1.49
  59  0.524  0.339  0.069- 145 1.28 131 1.28  83 1.49
  60  0.476  0.661  0.931- 146 1.28 132 1.28  84 1.49
  61  0.113  0.531  0.244-  85 1.40 103 1.40  37 1.49
  62  0.887  0.469  0.756-  86 1.40 104 1.40  38 1.49
  63  0.113  0.244  0.531-  95 1.40  87 1.40  39 1.49
  64  0.887  0.756  0.469-  96 1.40  88 1.40  40 1.49
  65  0.243  0.113  0.113-  99 1.40  89 1.40  41 1.49
  66  0.757  0.887  0.887- 100 1.40  90 1.40  42 1.49
  67  0.531  0.113  0.113- 107 1.40  91 1.40  43 1.49
  68  0.469  0.887  0.887- 108 1.40  92 1.40  44 1.49
  69  0.113  0.243  0.113-  93 1.40  89 1.40  45 1.49
  70  0.887  0.757  0.887-  94 1.40  90 1.40  46 1.49
  71  0.113  0.113  0.531- 105 1.40  95 1.40  47 1.49
  72  0.887  0.887  0.469- 106 1.40  96 1.40  48 1.49
  73  0.531  0.113  0.244-  91 1.40  97 1.40  49 1.49
  74  0.469  0.887  0.756-  92 1.40  98 1.40  50 1.49
  75  0.113  0.113  0.243-  99 1.40  93 1.40  51 1.49
  76  0.887  0.887  0.757-  94 1.40 100 1.40  52 1.49
  77  0.113  0.531  0.113- 101 1.40  85 1.40  53 1.49
  78  0.887  0.469  0.887-  86 1.40 102 1.40  54 1.49
  79  0.244  0.531  0.113- 101 1.40 103 1.40  55 1.49
  80  0.756  0.469  0.887- 102 1.40 104 1.40  56 1.49
  81  0.244  0.113  0.531- 105 1.40  87 1.40  57 1.49
  82  0.756  0.887  0.469- 106 1.40  88 1.40  58 1.49
  83  0.531  0.244  0.113- 107 1.40  97 1.40  59 1.49
  84  0.469  0.756  0.887- 108 1.40  98 1.40  60 1.49
  85  0.069  0.532  0.200-  13 1.09  77 1.40  61 1.40
  86  0.931  0.468  0.800-  14 1.09  78 1.40  62 1.40
  87  0.200  0.200  0.531-  15 1.09  81 1.40  63 1.40
  88  0.800  0.800  0.469-  16 1.09  64 1.40  82 1.40
  89  0.200  0.200  0.069-  17 1.09  69 1.40  65 1.40
  90  0.800  0.800  0.931-  18 1.09  66 1.40  70 1.40
  91  0.532  0.069  0.200-  19 1.09  67 1.40  73 1.40
  92  0.468  0.931  0.800-  20 1.09  68 1.40  74 1.40
  93  0.069  0.200  0.200-  21 1.09  69 1.40  75 1.40
  94  0.931  0.800  0.800-  22 1.09  76 1.40  70 1.40
  95  0.069  0.200  0.532-  23 1.09  71 1.40  63 1.40
  96  0.931  0.800  0.468-  24 1.09  72 1.40  64 1.40
  97  0.531  0.200  0.200-  25 1.09  83 1.40  73 1.40
  98  0.469  0.800  0.800-  26 1.09  74 1.40  84 1.40
  99  0.200  0.069  0.200-  27 1.09  75 1.40  65 1.40
 100  0.800  0.931  0.800-  28 1.09  66 1.40  76 1.40
 101  0.200  0.532  0.069-  29 1.09  77 1.40  79 1.40
 102  0.800  0.468  0.931-  30 1.09  78 1.40  80 1.40
 103  0.200  0.531  0.200-  31 1.09  79 1.40  61 1.40
 104  0.800  0.469  0.800-  32 1.09  62 1.40  80 1.40
 105  0.200  0.069  0.532-  33 1.09  71 1.40  81 1.40
 106  0.800  0.931  0.468-  34 1.09  72 1.40  82 1.40
 107  0.532  0.200  0.069-  35 1.09  67 1.40  83 1.40
 108  0.468  0.800  0.931-  36 1.09  68 1.40  84 1.40
 109  0.990  0.520  0.376-  37 1.28   1 1.90
 110  0.010  0.480  0.624-  38 1.28   2 1.90
 111  0.887  0.623  0.479-  40 1.28   1 1.90
 112  0.113  0.377  0.521-  39 1.28   2 1.90
 113  0.625  0.887  0.009-  42 1.28   3 1.92
 114  0.375  0.113  0.991-  41 1.28   4 1.92
 115  0.521  0.991  0.114-  43 1.28   3 1.93
 116  0.479  0.009  0.886-  44 1.28   4 1.93
 117  0.991  0.375  0.113-  45 1.28   5 1.92
 118  0.009  0.625  0.887-  46 1.28   6 1.92
 119  0.991  0.114  0.521-  47 1.28   7 1.93
 120  0.009  0.886  0.479-  48 1.28   8 1.93
 121  0.521  0.113  0.377-  49 1.28  10 1.90
 122  0.479  0.887  0.623-  50 1.28   9 1.90
 123  0.887  0.009  0.625-  52 1.28   7 1.92
 124  0.113  0.991  0.375-  51 1.28   8 1.92
 125  0.886  0.479  0.009-  54 1.28   5 1.93
 126  0.114  0.521  0.991-  53 1.28   6 1.93
 127  0.623  0.479  0.887-  56 1.28  11 1.90
 128  0.377  0.521  0.113-  55 1.28  12 1.90
 129  0.624  0.010  0.480-  58 1.28  10 1.90
 130  0.376  0.990  0.520-  57 1.28   9 1.90
 131  0.520  0.376  0.990-  59 1.28  11 1.90
 132  0.480  0.624  0.010-  60 1.28  12 1.90
 133  0.990  0.376  0.520-  39 1.28   1 1.90
 134  0.010  0.624  0.480-  40 1.28   2 1.90
 135  0.887  0.479  0.623-  38 1.28   1 1.90
 136  0.113  0.521  0.377-  37 1.28   2 1.90
 137  0.625  0.009  0.887-  42 1.28   4 1.92
 138  0.375  0.991  0.113-  41 1.28   3 1.92
 139  0.521  0.114  0.991-  43 1.28   4 1.93
 140  0.479  0.886  0.009-  44 1.28   3 1.93
 141  0.991  0.113  0.375-  51 1.28   7 1.92
 142  0.009  0.887  0.625-  52 1.28   8 1.92
 143  0.991  0.521  0.114-  53 1.28   5 1.93
 144  0.009  0.479  0.886-  54 1.28   6 1.93
 145  0.521  0.377  0.113-  59 1.28  12 1.90
 146  0.479  0.623  0.887-  60 1.28  11 1.90
 147  0.887  0.625  0.009-  46 1.28   5 1.92
 148  0.113  0.375  0.991-  45 1.28   6 1.92
 149  0.886  0.009  0.479-  48 1.28   7 1.93
 150  0.114  0.991  0.521-  47 1.28   8 1.93
 151  0.623  0.887  0.479-  58 1.28   9 1.90
 152  0.377  0.113  0.521-  57 1.28  10 1.90
 153  0.624  0.480  0.010-  56 1.28  12 1.90
 154  0.376  0.520  0.990-  55 1.28  11 1.90
 155  0.520  0.990  0.376-  49 1.28   9 1.90
 156  0.480  0.010  0.624-  50 1.28  10 1.90
 

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    156
   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=  19952
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  24  72  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.11, 25.11, 25.11 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  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.  34.47 34.47 34.47*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 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=  -0.786E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     720.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.86       194.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.888583  1.679179 10.742887  0.789580
  Thomas-Fermi vector in A             =   2.010032
 
 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           90
 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 :     4502.59
      direct lattice vectors                 reciprocal lattice vectors
   -16.059102286  0.004160140 -9.264957473    -0.031140690 -0.022037879 -0.053966805
   -16.059099698  0.004153786  9.264952999    -0.031140705 -0.022037842  0.053966798
   -10.709986950 15.133794992 -0.000006675     0.000017108  0.066089386  0.000000023

  length of vectors
    18.540070672 18.540066193 18.540107101     0.066089536  0.066089525  0.066089388


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4502.59
      direct lattice vectors                 reciprocal lattice vectors
   -16.059102286  0.004160140 -9.264957473    -0.031140690 -0.022037879 -0.053966805
   -16.059099698  0.004153786  9.264952999    -0.031140705 -0.022037842  0.053966798
   -10.709986950 15.133794992 -0.000006675     0.000017108  0.066089386  0.000000023

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.93626667  0.49991449  0.49991482
   0.06372898  0.50008776  0.50008657
   0.49999867  0.93778316  0.06221735
   0.49999964  0.06223579  0.93776620
   0.93777771  0.49999833  0.06222311
   0.06223346  0.49999785  0.93776969
   0.93777358  0.06222543  0.50000283
   0.06222361  0.93777512  0.50000253
   0.49991474  0.93626618  0.49991435
   0.50008775  0.06372780  0.50008639
   0.49991328  0.49991312  0.93626508
   0.50008548  0.50008577  0.06372640
   0.00200319  0.52991106  0.23452746
   0.99799278  0.47009151  0.76547856
   0.23462186  0.23462128  0.52971838
   0.76538087  0.76538158  0.47027706
   0.23417276  0.23417395  0.00163892
   0.76582139  0.76582032  0.99837106
   0.52990995  0.00200268  0.23452790
   0.47009081  0.99799173  0.76547944
   0.00163317  0.23417310  0.23417989
   0.99836430  0.76582017  0.76582943
   0.00200872  0.23452405  0.52990790
   0.99799394  0.76547658  0.47008821
   0.52972149  0.23461950  0.23461939
   0.47027985  0.76537981  0.76538068
   0.23417603  0.00163115  0.23417847
   0.76582371  0.99836116  0.76582887
   0.23452004  0.52991183  0.00200764
   0.76547261  0.47009066  0.99799508
   0.23462029  0.52972191  0.23461951
   0.76538068  0.47028026  0.76538056
   0.23452641  0.00200657  0.52990846
   0.76547673  0.99799562  0.47008831
   0.52991090  0.23452056  0.00200818
   0.47009134  0.76547209  0.99799586
   0.06867746  0.52440590  0.33897288
   0.93132272  0.47559548  0.66103050
   0.06867757  0.33897293  0.52440490
   0.93132535  0.66102904  0.47559253
   0.33764890  0.06875946  0.06875141
   0.66234930  0.93124749  0.93124470
   0.52473894  0.06905425  0.06904813
   0.47526186  0.93095098  0.93094666
   0.06875551  0.33764849  0.06875615
   0.93124497  0.66234672  0.93124855
   0.06905150  0.06905299  0.52473791
   0.93094973  0.93094944  0.47525952
   0.52440621  0.06867639  0.33897202
   0.47559531  0.93132202  0.66103003
   0.06875380  0.06875407  0.33765281
   0.93124170  0.93124479  0.66235387
   0.06905144  0.52473975  0.06905030
   0.93094828  0.47526117  0.93094977
   0.33897009  0.52440783  0.06867488
   0.66102899  0.47559461  0.93132387
   0.33897378  0.06867614  0.52440479
   0.66102960  0.93132413  0.47559264
   0.52440651  0.33897036  0.06867546
   0.47559509  0.66102813  0.93132263
   0.11295772  0.53126768  0.24392185
   0.88703592  0.46873471  0.75607954
   0.11296443  0.24392182  0.53126376
   0.88703581  0.75607962  0.46873102
   0.24301643  0.11261878  0.11262087
   0.75698193  0.88737863  0.88738184
   0.53146116  0.11310104  0.11310377
   0.46854082  0.88689567  0.88689829
   0.11261663  0.24301786  0.11262291
   0.88737784  0.75698105  0.88738245
   0.11310556  0.11310384  0.53145821
   0.88689781  0.88689858  0.46853789
   0.53126701  0.11295987  0.24392234
   0.46873481  0.88703452  0.75607972
   0.11262009  0.11261816  0.24301860
   0.88738042  0.88737708  0.75698411
   0.11309980  0.53146148  0.11310527
   0.88689580  0.46854180  0.88689745
   0.24392075  0.53126833  0.11296099
   0.75607837  0.46873415  0.88703578
   0.24392266  0.11296297  0.53126371
   0.75608058  0.88703715  0.46873042
   0.53126732  0.24392028  0.11296219
   0.46873491  0.75607776  0.88703656
   0.06924608  0.53157348  0.20026529
   0.93075154  0.46842858  0.79973808
   0.20018916  0.20018749  0.53142557
   0.79981571  0.79981643  0.46856789
   0.19966229  0.19966567  0.06878645
   0.80032960  0.80033174  0.93122222
   0.53157388  0.06924706  0.20026312
   0.46842777  0.93075256  0.79973696
   0.06878136  0.19966509  0.19966799
   0.93121442  0.80033189  0.80033737
   0.06925068  0.20026417  0.53157057
   0.93075643  0.79973874  0.46842289
   0.53143008  0.20018650  0.20018559
   0.46857249  0.79981513  0.79981382
   0.19966619  0.06878071  0.19966728
   0.80033336  0.93121356  0.80033742
   0.20025993  0.53157315  0.06925023
   0.79973542  0.46842773  0.93075645
   0.20018593  0.53143124  0.20018573
   0.79981566  0.46857155  0.79981434
   0.20026428  0.06924953  0.53157118
   0.79973769  0.93075472  0.46842427
   0.53157455  0.20025963  0.06924943
   0.46842723  0.79973472  0.93075460
   0.99032462  0.52046222  0.37633576
   0.00966877  0.47953777  0.62366960
   0.88672264  0.62344199  0.47943041
   0.11327457  0.37655858  0.52056835
   0.62484381  0.88654971  0.00943504
   0.37515443  0.11345729  0.99055908
   0.52077462  0.99084318  0.11364418
   0.47922611  0.00916524  0.88635060
   0.99056502  0.37515501  0.11345144
   0.00943913  0.62484387  0.88654599
   0.99083835  0.11364749  0.52077459
   0.00915829  0.88635251  0.47922680
   0.52056907  0.11327449  0.37655617
   0.47943200  0.88672347  0.62344258
   0.88654656  0.00943668  0.62484609
   0.11345326  0.99056219  0.37515596
   0.88635511  0.47922666  0.00915911
   0.11364801  0.52077335  0.99084096
   0.62343982  0.47943247  0.88672306
   0.37655478  0.52056981  0.11327239
   0.62366836  0.00967020  0.47953572
   0.37633863  0.99032503  0.52046105
   0.52046101  0.37633712  0.99032408
   0.47953751  0.62366692  0.00966938
   0.99032608  0.37633677  0.52046211
   0.00966977  0.62366784  0.47953730
   0.88672387  0.47943289  0.62344241
   0.11327315  0.52056966  0.37655832
   0.62484467  0.00944152  0.88654573
   0.37515360  0.99056767  0.11344971
   0.52077267  0.11365014  0.99083683
   0.47922602  0.88635622  0.00915663
   0.99056092  0.11345199  0.37515956
   0.00943424  0.88654545  0.62484976
   0.99084054  0.52077288  0.11364597
   0.00916236  0.47922583  0.88635080
   0.52056993  0.37655442  0.11327365
   0.47943147  0.62344062  0.88672246
   0.88654912  0.62484072  0.00943956
   0.11345589  0.37515146  0.99056382
   0.88635265  0.00916279  0.47922709
   0.11364804  0.99084126  0.52077430
   0.62344158  0.88672257  0.47943118
   0.37655906  0.11327387  0.52056956
   0.62366858  0.47953648  0.00966932
   0.37633577  0.52046260  0.99032282
   0.52046187  0.99032446  0.37633662
   0.47953863  0.00966753  0.62367006
 
 position of ions in cartesian coordinates  (Angst):
 -28.41786000  7.57158000 -4.04279000
 -14.41031000  7.57055000  4.04284000
 -23.75583000  0.94756000  4.05605000
 -19.07246000 14.19430000 -4.05587000
 -23.75580000  0.94765000 -4.05601000
 -19.07243000 14.19435000  4.05586000
 -21.41411000  7.57110000 -8.11192000
 -21.41410000  7.57109000  8.11194000
 -28.41785000  7.57157000  4.04277000
 -14.41029000  7.57055000 -4.04286000
 -26.08370000 14.17340000 -0.00001000
 -16.74436000  0.96858000 -0.00000000
 -11.05385000  3.55150000  4.89104000
 -31.77438000 11.59070000 -4.89099000
 -13.20890000  8.01860000 -0.00001000
 -29.61933000  7.12344000 -0.00000000
  -7.53878000  0.02675000  0.00001000
 -35.28933000 15.11551000 -0.00002000
 -11.05383000  3.55151000 -4.89104000
 -31.77436000 11.59071000  4.89097000
  -6.29490000  3.54501000  2.15447000
 -36.53324000 11.59724000 -2.15452000
  -9.47381000  8.02050000  2.15424000
 -33.35439000  7.12155000 -2.15427000
 -14.78740000  3.55386000 -2.73411000
 -28.04080000 11.58825000  2.73408000
  -6.29490000  3.54499000 -2.15452000
 -36.53324000 11.59723000  2.15444000
 -12.29759000  0.03356000  2.73679000
 -30.53055000 15.10859000 -2.73671000
 -14.78742000  3.55386000  2.73410000
 -28.04082000 11.58825000 -2.73410000
  -9.47382000  8.02051000 -2.15429000
 -33.35442000  7.12155000  2.15427000
 -12.29759000  0.03357000 -2.73678000
 -30.53056000 15.10860000  2.73668000
 -13.15478000  5.13241000  4.22230000
 -29.67347000 10.00975000 -4.22230000
 -12.16287000  7.93793000  2.50427000
 -30.66537000  7.20414000 -2.50429000
  -7.26288000  1.04216000 -2.49125000
 -35.56535000 14.09989000  2.49132000
 -10.27529000  1.04743000 -4.22190000
 -32.55294000 14.09460000  4.22193000
  -7.26286000  1.04223000  2.49128000
 -35.56531000 14.09995000 -2.49134000
  -7.83777000  7.94185000  0.00001000
 -34.99045000  7.20022000 -0.00001000
 -13.15476000  5.13240000 -4.22232000
 -29.67345000 10.00974000  4.22228000
  -5.82451000  5.11054000  0.00000000
 -37.00366000 10.03167000  0.00002000
 -10.27528000  1.04746000  4.22193000
 -32.55292000 14.09465000 -4.22193000
 -14.60058000  1.04290000  1.71807000
 -28.22762000 14.09919000 -1.71805000
 -12.16286000  7.93793000 -2.50430000
 -30.66536000  7.20414000  2.50426000
 -14.60057000  1.04291000 -1.71806000
 -28.22760000 14.09917000  1.71802000
 -12.95808000  3.69414000  3.87562000
 -29.87006000 11.44799000 -3.87555000
 -11.42110000  8.04152000  1.21331000
 -31.40706000  7.10051000 -1.21331000
  -6.91735000  1.70586000 -1.20813000
 -35.91080000 13.43629000  1.20811000
 -11.56243000  1.71437000 -3.87609000
 -31.26576000 13.42777000  3.87603000
  -6.91736000  1.70589000  1.20816000
 -35.91078000 13.43630000 -1.20813000
  -9.32463000  8.04392000 -0.00002000
 -33.50361000  7.09813000 -0.00000000
 -12.95811000  3.69415000 -3.87560000
 -29.87004000 11.44799000  3.87552000
  -6.21985000  3.67873000 -0.00002000
 -36.60830000 11.46342000 -0.00004000
 -11.56243000  1.71439000  3.87610000
 -31.26577000 13.42776000 -3.87604000
 -13.65865000  1.71275000  2.66226000
 -29.16953000 13.42931000 -2.66224000
 -11.42109000  8.04152000 -1.21334000
 -31.40709000  7.10050000  1.21330000
 -13.65864000  1.71277000 -2.66226000
 -29.16954000 13.42932000  2.66221000
 -11.79346000  3.03327000  4.28344000
 -31.03476000 12.10889000 -4.28341000
 -12.12125000  8.04415000 -0.00002000
 -30.70701000  7.09786000 -0.00000000
  -7.14955000  1.04266000  0.00003000
 -35.67856000 14.09958000  0.00001000
 -11.79346000  3.03324000 -4.28344000
 -31.03475000 12.10887000  4.28341000
  -6.44945000  3.02285000  1.21263000
 -36.37868000 12.11934000 -1.21263000
 -10.02128000  8.04580000  1.21383000
 -32.80700000  7.09621000 -1.21388000
 -13.89309000  3.03261000 -3.06896000
 -28.93516000 12.10949000  3.06894000
  -6.44945000  3.02284000 -1.21265000
 -36.37869000 12.11934000  1.21259000
 -12.49425000  1.05106000  3.06960000
 -30.33395000 14.09115000 -3.06956000
 -13.89310000  3.03261000  3.06897000
 -28.93516000 12.10950000 -3.06897000
 -10.02127000  8.04581000 -1.21385000
 -32.80697000  7.09623000  1.21386000
 -12.49426000  1.05105000 -3.06962000
 -30.33391000 14.09112000  3.06954000
 -28.29243000  5.70167000 -4.35326000
 -14.53571000  9.44052000  4.35331000
 -29.38658000  7.26188000 -2.43929000
 -13.44156000  7.88021000  2.43931000
 -24.37267000  0.14907000  2.42469000
 -18.45554000 14.99295000 -2.42462000
 -25.49235000  1.72615000  4.35516000
 -17.33593000 13.41588000 -4.35510000
 -23.14730000  1.72263000 -5.70175000
 -19.68091000 13.41944000  5.70169000
 -23.31454000  7.88589000 -8.12714000
 -19.51361000  7.25624000  8.12716000
 -14.21187000  5.70136000 -3.77357000
 -28.61629000  9.44073000  3.77353000
 -21.08078000  9.46002000 -8.12639000
 -21.74741000  5.68212000  8.12637000
 -22.02811000  0.14429000 -3.77203000
 -20.80013000 14.99782000  3.77199000
 -27.20793000 13.42407000 -1.33423000
 -15.62016000  1.71797000  1.33429000
 -15.30667000  7.25983000 -5.68867000
 -27.52152000  7.88223000  5.68855000
 -25.00813000 14.99109000 -1.33531000
 -17.82003000  0.15092000  1.33535000
 -27.52152000  7.88225000 -5.68859000
 -15.30667000  7.25985000  5.68866000
 -28.61631000  9.44073000 -3.77354000
 -14.21188000  5.70139000  3.77358000
 -19.68096000 13.41944000 -5.70169000
 -23.14730000  1.72260000  5.70178000
 -20.80011000 14.99776000 -3.77198000
 -22.02809000  0.14425000  3.77204000
 -21.74741000  5.68218000 -8.12638000
 -21.08076000  9.46007000  8.12639000
 -25.49230000  1.72618000 -4.35516000
 -17.33588000 13.41588000  4.35511000
 -15.62017000  1.71799000 -1.33430000
 -27.20792000 13.42406000  1.33423000
 -24.37266000  0.14914000 -2.42472000
 -18.45552000 14.99302000  2.42459000
 -19.51369000  7.25625000 -8.12713000
 -23.31459000  7.88588000  8.12715000
 -29.38658000  7.26189000  2.43928000
 -13.44157000  7.88023000 -2.43933000
 -17.82004000  0.15092000 -1.33538000
 -25.00812000 14.99107000  1.33532000
 -28.29243000  5.70168000  4.35325000
 -14.53571000  9.44053000 -4.35334000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   60626

 maximum and minimum number of plane-waves per node :      6068     6056

 maximum number of plane-waves:     60626
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 128
 NGY is ok and might be reduce to 128
 NGZ is ok and might be reduce to 138

 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   133715. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18616. kBytes
   fftplans  :      13621. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      26502. kBytes
 
     INWAV:  cpu time    3.5891: real time    3.5933
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          421 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0102: real time    0.0117


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


    POTLOK:  cpu time    0.8104: real time    0.8121
    SETDIJ:  cpu time    0.0386: real time    0.0522
    TRIAL :  cpu time    6.5732: real time    6.5995
    CORREC:  cpu time    3.2284: real time    3.2370
    CHARGE:  cpu time    0.8844: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   11.5490: real time   11.6025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130505E+04  (-0.4290539E-08)
 number of electron     720.0000026 magnetization       6.0000007
 augmentation part      112.0759361 magnetization       4.7083670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       521.41735797
  Ewald energy   TEWEN  =     31821.23860545
  -Hartree energ DENC   =    -72172.64282129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2783.90783765
  PAW double counting   =     68062.06750587   -69036.85889057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7689.27629395
  atomic energy  EATOM  =     44579.64200550
  ---------------------------------------------------
  free energy    TOTEN  =     -1130.50469338 eV

  energy without entropy =    -1130.50469338  energy(sigma->0) =    -1130.50469338


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




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


    POTLOK:  cpu time    0.7913: real time    0.7921
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.6012: real time    6.6095
    CORREC:  cpu time    3.2559: real time    3.2635
    CHARGE:  cpu time    0.8864: real time    0.8928
    --------------------------------------------
      LOOP:  cpu time   11.5701: real time   11.5935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4452886E-08  (-0.3574781E-08)
 number of electron     720.0000026 magnetization       6.0000007
 augmentation part      112.0759399 magnetization       4.7083663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       521.41735797
  Ewald energy   TEWEN  =     31821.23860545
  -Hartree energ DENC   =    -72172.64263024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2783.90783454
  PAW double counting   =     68062.07343817   -69036.86480479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7689.27649998
  atomic energy  EATOM  =     44579.64200550
  ---------------------------------------------------
  free energy    TOTEN  =     -1130.50469338 eV

  energy without entropy =    -1130.50469338  energy(sigma->0) =    -1130.50469338


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


  average scaling for gradient   1.0030


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -93.8784       2 -93.8785       3 -94.2837       4 -94.2834       5 -94.2832
       6 -94.2830       7 -94.2841       8 -94.2839       9 -93.8785      10 -93.8784
      11 -93.8785      12 -93.8784      13 -40.2430      14 -40.2432      15 -40.2524
      16 -40.2519      17 -40.2330      18 -40.2332      19 -40.2428      20 -40.2436
      21 -40.2331      22 -40.2329      23 -40.2434      24 -40.2440      25 -40.2524
      26 -40.2518      27 -40.2330      28 -40.2332      29 -40.2430      30 -40.2438
      31 -40.2523      32 -40.2519      33 -40.2432      34 -40.2436      35 -40.2432
      36 -40.2434      37 -59.9915      38 -59.9914      39 -59.9916      40 -59.9916
      41 -59.9243      42 -59.9244      43 -59.9317      44 -59.9317      45 -59.9242
      46 -59.9243      47 -59.9320      48 -59.9319      49 -59.9915      50 -59.9913
      51 -59.9245      52 -59.9244      53 -59.9315      54 -59.9315      55 -59.9914
      56 -59.9914      57 -59.9916      58 -59.9916      59 -59.9915      60 -59.9915
      61 -57.5625      62 -57.5624      63 -57.5626      64 -57.5626      65 -57.5200
      66 -57.5200      67 -57.5498      68 -57.5498      69 -57.5199      70 -57.5200
      71 -57.5499      72 -57.5499      73 -57.5625      74 -57.5624      75 -57.5201
      76 -57.5200      77 -57.5497      78 -57.5497      79 -57.5624      80 -57.5624
      81 -57.5626      82 -57.5626      83 -57.5625      84 -57.5624      85 -57.3504
      86 -57.3505      87 -57.3621      88 -57.3619      89 -57.3226      90 -57.3228
      91 -57.3506      92 -57.3505      93 -57.3227      94 -57.3227      95 -57.3506
      96 -57.3507      97 -57.3620      98 -57.3618      99 -57.3228     100 -57.3226
     101 -57.3504     102 -57.3506     103 -57.3620     104 -57.3618     105 -57.3506
     106 -57.3507     107 -57.3505     108 -57.3506     109 -78.9737     110 -78.9742
     111 -78.9769     112 -78.9775     113 -78.8868     114 -78.8866     115 -78.8778
     116 -78.8775     117 -78.8866     118 -78.8862     119 -78.8782     120 -78.8782
     121 -78.9774     122 -78.9769     123 -78.8869     124 -78.8867     125 -78.8780
     126 -78.8777     127 -78.9768     128 -78.9775     129 -78.9746     130 -78.9743
     131 -78.9741     132 -78.9745     133 -78.9741     134 -78.9748     135 -78.9769
     136 -78.9776     137 -78.8865     138 -78.8867     139 -78.8779     140 -78.8782
     141 -78.8869     142 -78.8865     143 -78.8776     144 -78.8773     145 -78.9773
     146 -78.9769     147 -78.8868     148 -78.8862     149 -78.8780     150 -78.8780
     151 -78.9770     152 -78.9774     153 -78.9744     154 -78.9738     155 -78.9739
     156 -78.9742
 
 
 
 E-fermi :  -2.4273     XC(G=0):  -4.1285     alpha+bet : -3.0255


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5447      1.00000
      2     -25.5406      1.00000
      3     -25.5403      1.00000
      4     -25.5085      1.00000
      5     -25.5042      1.00000
      6     -25.5040      1.00000
      7     -25.3353      1.00000
      8     -25.3319      1.00000
      9     -25.3289      1.00000
     10     -25.3111      1.00000
     11     -25.3040      1.00000
     12     -25.3037      1.00000
     13     -25.2934      1.00000
     14     -25.2906      1.00000
     15     -25.2870      1.00000
     16     -25.2808      1.00000
     17     -25.2783      1.00000
     18     -25.2778      1.00000
     19     -25.1866      1.00000
     20     -25.1863      1.00000
     21     -25.1809      1.00000
     22     -25.1805      1.00000
     23     -25.1749      1.00000
     24     -25.1747      1.00000
     25     -23.3067      1.00000
     26     -23.3044      1.00000
     27     -23.3042      1.00000
     28     -23.2478      1.00000
     29     -23.2476      1.00000
     30     -23.2448      1.00000
     31     -23.1013      1.00000
     32     -23.0994      1.00000
     33     -23.0978      1.00000
     34     -23.0578      1.00000
     35     -23.0563      1.00000
     36     -23.0547      1.00000
     37     -23.0532      1.00000
     38     -23.0529      1.00000
     39     -23.0479      1.00000
     40     -23.0264      1.00000
     41     -23.0261      1.00000
     42     -23.0253      1.00000
     43     -22.9910      1.00000
     44     -22.9908      1.00000
     45     -22.9881      1.00000
     46     -22.9607      1.00000
     47     -22.9605      1.00000
     48     -22.9576      1.00000
     49     -19.9344      1.00000
     50     -19.9218      1.00000
     51     -19.9192      1.00000
     52     -19.9121      1.00000
     53     -19.9109      1.00000
     54     -19.9107      1.00000
     55     -19.9097      1.00000
     56     -19.9087      1.00000
     57     -17.4711      1.00000
     58     -17.4707      1.00000
     59     -17.4501      1.00000
     60     -17.4487      1.00000
     61     -17.4389      1.00000
     62     -17.4171      1.00000
     63     -17.4161      1.00000
     64     -17.4157      1.00000
     65     -17.4145      1.00000
     66     -17.4124      1.00000
     67     -17.4056      1.00000
     68     -17.4041      1.00000
     69     -17.4029      1.00000
     70     -17.3994      1.00000
     71     -17.3946      1.00000
     72     -17.3942      1.00000
     73     -14.3787      1.00000
     74     -14.3782      1.00000
     75     -14.3474      1.00000
     76     -14.3456      1.00000
     77     -14.3446      1.00000
     78     -14.2478      1.00000
     79     -14.2456      1.00000
     80     -14.2431      1.00000
     81     -14.2363      1.00000
     82     -14.2335      1.00000
     83     -14.2331      1.00000
     84     -14.2245      1.00000
     85     -14.2235      1.00000
     86     -14.2173      1.00000
     87     -14.2156      1.00000
     88     -14.2148      1.00000
     89     -14.0441      1.00000
     90     -13.7512      1.00000
     91     -13.7481      1.00000
     92     -13.7428      1.00000
     93     -13.6442      1.00000
     94     -13.6400      1.00000
     95     -13.6376      1.00000
     96     -13.6327      1.00000
     97     -11.8674      1.00000
     98     -11.8654      1.00000
     99     -11.7228      1.00000
    100     -11.7178      1.00000
    101     -11.7120      1.00000
    102     -11.4897      1.00000
    103     -11.4845      1.00000
    104     -11.4744      1.00000
    105     -11.4591      1.00000
    106     -11.4386      1.00000
    107     -11.4361      1.00000
    108     -11.4100      1.00000
    109     -11.3896      1.00000
    110     -11.3884      1.00000
    111     -11.3761      1.00000
    112     -11.3751      1.00000
    113     -11.2381      1.00000
    114     -11.2307      1.00000
    115     -11.2264      1.00000
    116     -11.1055      1.00000
    117     -10.9418      1.00000
    118     -10.9303      1.00000
    119     -10.9281      1.00000
    120     -10.9263      1.00000
    121     -10.9109      1.00000
    122     -10.9067      1.00000
    123     -10.9027      1.00000
    124     -10.8731      1.00000
    125     -10.8401      1.00000
    126     -10.8395      1.00000
    127     -10.7568      1.00000
    128     -10.6384      1.00000
    129     -10.6298      1.00000
    130     -10.6239      1.00000
    131     -10.6215      1.00000
    132     -10.3372      1.00000
    133     -10.3269      1.00000
    134     -10.3194      1.00000
    135     -10.2018      1.00000
    136     -10.2012      1.00000
    137     -10.0566      1.00000
    138     -10.0514      1.00000
    139     -10.0350      1.00000
    140     -10.0088      1.00000
    141     -10.0080      1.00000
    142      -9.9902      1.00000
    143      -9.9883      1.00000
    144      -9.9778      1.00000
    145      -9.9230      1.00000
    146      -9.8456      1.00000
    147      -9.8452      1.00000
    148      -9.8258      1.00000
    149      -9.7721      1.00000
    150      -9.7721      1.00000
    151      -9.7455      1.00000
    152      -9.7443      1.00000
    153      -9.7342      1.00000
    154      -9.7205      1.00000
    155      -9.7204      1.00000
    156      -9.7126      1.00000
    157      -9.7101      1.00000
    158      -9.7026      1.00000
    159      -9.6952      1.00000
    160      -9.6855      1.00000
    161      -9.6822      1.00000
    162      -9.6777      1.00000
    163      -9.6731      1.00000
    164      -9.6699      1.00000
    165      -9.6555      1.00000
    166      -9.6492      1.00000
    167      -9.6472      1.00000
    168      -9.6342      1.00000
    169      -9.5469      1.00000
    170      -9.5456      1.00000
    171      -9.5276      1.00000
    172      -9.4767      1.00000
    173      -9.4660      1.00000
    174      -9.4654      1.00000
    175      -9.4201      1.00000
    176      -9.3055      1.00000
    177      -9.3032      1.00000
    178      -9.3005      1.00000
    179      -9.1445      1.00000
    180      -9.1436      1.00000
    181      -9.1431      1.00000
    182      -9.1380      1.00000
    183      -9.1306      1.00000
    184      -9.0971      1.00000
    185      -9.0950      1.00000
    186      -9.0809      1.00000
    187      -9.0391      1.00000
    188      -8.9807      1.00000
    189      -8.9781      1.00000
    190      -8.9750      1.00000
    191      -8.9713      1.00000
    192      -8.9572      1.00000
    193      -8.9554      1.00000
    194      -8.9552      1.00000
    195      -8.7956      1.00000
    196      -8.7911      1.00000
    197      -8.7901      1.00000
    198      -8.4957      1.00000
    199      -8.4955      1.00000
    200      -8.4918      1.00000
    201      -7.6293      1.00000
    202      -7.5174      1.00000
    203      -7.5085      1.00000
    204      -7.5058      1.00000
    205      -7.5027      1.00000
    206      -7.4645      1.00000
    207      -7.4640      1.00000
    208      -7.3440      1.00000
    209      -7.3335      1.00000
    210      -7.3325      1.00000
    211      -7.3271      1.00000
    212      -7.2957      1.00000
    213      -7.2791      1.00000
    214      -7.2783      1.00000
    215      -7.2408      1.00000
    216      -7.2400      1.00000
    217      -7.2368      1.00000
    218      -7.2258      1.00000
    219      -7.2236      1.00000
    220      -7.2177      1.00000
    221      -7.2029      1.00000
    222      -7.1968      1.00000
    223      -7.1593      1.00000
    224      -7.1593      1.00000
    225      -7.1509      1.00000
    226      -7.1121      1.00000
    227      -7.0998      1.00000
    228      -7.0943      1.00000
    229      -7.0399      1.00000
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    450       3.4840      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5445      1.00000
      2     -25.5406      1.00000
      3     -25.5402      1.00000
      4     -25.4656      1.00000
      5     -25.4611      1.00000
      6     -25.4609      1.00000
      7     -25.3349      1.00000
      8     -25.3318      1.00000
      9     -25.3288      1.00000
     10     -25.2935      1.00000
     11     -25.2904      1.00000
     12     -25.2871      1.00000
     13     -25.2689      1.00000
     14     -25.2610      1.00000
     15     -25.2609      1.00000
     16     -25.2387      1.00000
     17     -25.2362      1.00000
     18     -25.2361      1.00000
     19     -25.1860      1.00000
     20     -25.1856      1.00000
     21     -25.1805      1.00000
     22     -25.1359      1.00000
     23     -25.1304      1.00000
     24     -25.1303      1.00000
     25     -23.3067      1.00000
     26     -23.3044      1.00000
     27     -23.3041      1.00000
     28     -23.1924      1.00000
     29     -23.1922      1.00000
     30     -23.1893      1.00000
     31     -23.1011      1.00000
     32     -23.0994      1.00000
     33     -23.0976      1.00000
     34     -23.0579      1.00000
     35     -23.0560      1.00000
     36     -23.0544      1.00000
     37     -22.9996      1.00000
     38     -22.9995      1.00000
     39     -22.9943      1.00000
     40     -22.9911      1.00000
     41     -22.9907      1.00000
     42     -22.9880      1.00000
     43     -22.9728      1.00000
     44     -22.9726      1.00000
     45     -22.9717      1.00000
     46     -22.9030      1.00000
     47     -22.9029      1.00000
     48     -22.8999      1.00000
     49     -19.9340      1.00000
     50     -19.9214      1.00000
     51     -19.9186      1.00000
     52     -19.9118      1.00000
     53     -19.9109      1.00000
     54     -19.9104      1.00000
     55     -19.9096      1.00000
     56     -19.9089      1.00000
     57     -17.4697      1.00000
     58     -17.4691      1.00000
     59     -17.4478      1.00000
     60     -17.4465      1.00000
     61     -17.4365      1.00000
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     63     -17.4146      1.00000
     64     -17.4132      1.00000
     65     -17.4127      1.00000
     66     -17.4119      1.00000
     67     -17.4039      1.00000
     68     -17.4027      1.00000
     69     -17.4017      1.00000
     70     -17.3991      1.00000
     71     -17.3912      1.00000
     72     -17.3909      1.00000
     73     -14.3757      1.00000
     74     -14.3749      1.00000
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     76     -14.3371      1.00000
     77     -14.3362      1.00000
     78     -14.2442      1.00000
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     80     -14.2402      1.00000
     81     -14.2337      1.00000
     82     -14.2286      1.00000
     83     -14.2275      1.00000
     84     -14.2202      1.00000
     85     -14.2198      1.00000
     86     -14.2156      1.00000
     87     -14.2055      1.00000
     88     -14.2047      1.00000
     89     -14.0310      1.00000
     90     -13.7383      1.00000
     91     -13.7323      1.00000
     92     -13.7156      1.00000
     93     -13.6387      1.00000
     94     -13.6342      1.00000
     95     -13.6295      1.00000
     96     -13.6215      1.00000
     97     -11.8575      1.00000
     98     -11.8548      1.00000
     99     -11.7011      1.00000
    100     -11.6965      1.00000
    101     -11.6839      1.00000
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    103     -11.4780      1.00000
    104     -11.4650      1.00000
    105     -11.4436      1.00000
    106     -11.4177      1.00000
    107     -11.4143      1.00000
    108     -11.4084      1.00000
    109     -11.3709      1.00000
    110     -11.3705      1.00000
    111     -11.3188      1.00000
    112     -11.3176      1.00000
    113     -11.2208      1.00000
    114     -11.2113      1.00000
    115     -11.1741      1.00000
    116     -11.0961      1.00000
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    118     -10.9245      1.00000
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    120     -10.9139      1.00000
    121     -10.9006      1.00000
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    123     -10.8757      1.00000
    124     -10.8685      1.00000
    125     -10.7910      1.00000
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    127     -10.7025      1.00000
    128     -10.6291      1.00000
    129     -10.6207      1.00000
    130     -10.6139      1.00000
    131     -10.5932      1.00000
    132     -10.3001      1.00000
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    135     -10.0718      1.00000
    136     -10.0691      1.00000
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    139     -10.0313      1.00000
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    182      -9.1164      1.00000
    183      -9.1116      1.00000
    184      -9.0921      1.00000
    185      -9.0903      1.00000
    186      -9.0726      1.00000
    187      -8.9891      1.00000
    188      -8.9751      1.00000
    189      -8.9727      1.00000
    190      -8.9707      1.00000
    191      -8.9697      1.00000
    192      -8.9476      1.00000
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    194      -8.9421      1.00000
    195      -8.7893      1.00000
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    197      -8.7877      1.00000
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    200      -8.4874      1.00000
    201      -7.6039      1.00000
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    203      -7.4911      1.00000
    204      -7.4858      1.00000
    205      -7.4836      1.00000
    206      -7.4515      1.00000
    207      -7.4511      1.00000
    208      -7.3407      1.00000
    209      -7.3264      1.00000
    210      -7.3252      1.00000
    211      -7.3163      1.00000
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    213      -7.2219      1.00000
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    215      -7.2161      1.00000
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    218      -7.2049      1.00000
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    220      -7.1524      1.00000
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    363      -1.7748      0.00000
    364      -1.5540      0.00000
    365      -1.5529      0.00000
    366      -1.4829      0.00000
    367      -1.4576      0.00000
    368      -1.4574      0.00000
    369      -1.4292      0.00000
    370      -1.1785      0.00000
    371      -1.1179      0.00000
    372      -1.1176      0.00000
    373      -0.7305      0.00000
    374      -0.7290      0.00000
    375      -0.7209      0.00000
    376      -0.7011      0.00000
    377      -0.7006      0.00000
    378      -0.6868      0.00000
    379      -0.6840      0.00000
    380      -0.6834      0.00000
    381      -0.6641      0.00000
    382      -0.6640      0.00000
    383      -0.6469      0.00000
    384      -0.6362      0.00000
    385      -0.6357      0.00000
    386      -0.5228      0.00000
    387      -0.5049      0.00000
    388      -0.5047      0.00000
    389       0.2765      0.00000
    390       0.2773      0.00000
    391       0.3470      0.00000
    392       0.3487      0.00000
    393       0.3824      0.00000
    394       0.5782      0.00000
    395       0.5801      0.00000
    396       0.6089      0.00000
    397       1.2774      0.00000
    398       1.7449      0.00000
    399       1.9495      0.00000
    400       1.9506      0.00000
    401       1.9515      0.00000
    402       2.0155      0.00000
    403       2.0158      0.00000
    404       2.0306      0.00000
    405       2.0635      0.00000
    406       2.1748      0.00000
    407       2.1748      0.00000
    408       2.1836      0.00000
    409       2.2145      0.00000
    410       2.2145      0.00000
    411       2.2479      0.00000
    412       2.5002      0.00000
    413       2.5006      0.00000
    414       2.5423      0.00000
    415       2.5430      0.00000
    416       2.5684      0.00000
    417       2.6084      0.00000
    418       2.6091      0.00000
    419       2.6092      0.00000
    420       2.6135      0.00000
    421       2.6138      0.00000
    422       2.6283      0.00000
    423       2.6600      0.00000
    424       2.6834      0.00000
    425       2.6864      0.00000
    426       2.7045      0.00000
    427       2.7085      0.00000
    428       2.7111      0.00000
    429       2.7113      0.00000
    430       2.7156      0.00000
    431       2.8902      0.00000
    432       2.9399      0.00000
    433       2.9412      0.00000
    434       2.9414      0.00000
    435       2.9676      0.00000
    436       3.0391      0.00000
    437       3.0415      0.00000
    438       3.0501      0.00000
    439       3.1741      0.00000
    440       3.2157      0.00000
    441       3.2706      0.00000
    442       3.2724      0.00000
    443       3.2977      0.00000
    444       3.3621      0.00000
    445       3.3689      0.00000
    446       3.3794      0.00000
    447       3.3888      0.00000
    448       3.4583      0.00000
    449       3.4817      0.00000
    450       3.5266      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
 -8.658   0.242  -0.033   0.049   0.001  -8.998   0.231  -0.032
  0.242  -8.941   0.058  -0.089  -0.001   0.231  -9.268   0.055
 -0.033   0.058  -8.890   0.343  -0.237  -0.032   0.055  -9.219
  0.049  -0.089   0.343  -8.770   0.305   0.047  -0.085   0.327
  0.001  -0.001  -0.237   0.305  -8.576   0.001  -0.001  -0.225
 -8.998   0.231  -0.032   0.047   0.001  -9.282   0.220  -0.030
  0.231  -9.268   0.055  -0.085  -0.001   0.220  -9.539   0.052
 -0.032   0.055  -9.219   0.327  -0.225  -0.030   0.052  -9.491
  0.047  -0.085   0.327  -9.105   0.291   0.045  -0.081   0.313
  0.001  -0.001  -0.225   0.291  -8.918   0.002  -0.002  -0.214
  0.007  -0.012   0.040  -0.094  -0.041   0.007  -0.012   0.039
  0.013  -0.021   0.070  -0.165  -0.071   0.013  -0.021   0.069
  0.007   0.004  -0.000  -0.000   0.000   0.007   0.004  -0.000
 -0.000  -0.000   0.006   0.007  -0.001  -0.000  -0.000   0.006
  0.000  -0.000  -0.004   0.003   0.007   0.000  -0.000  -0.004
  0.007   0.004  -0.000  -0.000   0.000   0.006   0.004  -0.000
 -0.000  -0.000   0.007   0.008  -0.001  -0.000  -0.000   0.006
  0.000  -0.000  -0.004   0.003   0.008   0.000  -0.000  -0.004
 pseudopotential strength for first ion, spin component:           2
 -8.659   0.241  -0.022  -0.016  -0.054  -8.999   0.230  -0.021
  0.241  -8.942   0.038   0.025   0.100   0.230  -9.269   0.036
 -0.022   0.038  -8.806   0.074  -0.409  -0.021   0.036  -9.139
 -0.016   0.025   0.074  -8.447   0.212  -0.016   0.024   0.069
 -0.054   0.100  -0.409   0.212  -8.980  -0.052   0.095  -0.390
 -8.999   0.230  -0.021  -0.016  -0.052  -9.281   0.220  -0.020
  0.230  -9.269   0.036   0.024   0.095   0.220  -9.539   0.034
 -0.021   0.036  -9.139   0.069  -0.390  -0.020   0.034  -9.415
 -0.016   0.024   0.069  -8.796   0.202  -0.015   0.023   0.065
 -0.052   0.095  -0.390   0.202  -9.305  -0.050   0.090  -0.371
 -0.007   0.013  -0.013  -0.059  -0.092  -0.007   0.013  -0.013
 -0.012   0.023  -0.024  -0.102  -0.161  -0.012   0.023  -0.024
  0.009   0.005   0.000   0.000  -0.000   0.008   0.005   0.000
  0.000   0.000   0.005   0.007  -0.001   0.000   0.000   0.004
 -0.000   0.000  -0.005   0.004   0.006  -0.000   0.000  -0.004
  0.009   0.005   0.000   0.000  -0.000   0.008   0.005   0.000
  0.000   0.000   0.005   0.007  -0.001   0.000   0.000   0.004
 -0.000   0.000  -0.005   0.004   0.006  -0.000   0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  4.563  -0.530  -0.045   0.049  -0.041  -2.109   0.631  -0.268   0.157  -0.258   0.009  -0.004   0.145   0.002   0.003  -0.002
 -0.530   5.182   0.093  -0.076   0.055   0.631  -2.851   0.456  -0.284   0.477  -0.031   0.010   0.082  -0.004  -0.005  -0.001
 -0.045   0.093   4.644  -0.319   0.278  -0.268   0.457  -3.266   1.140  -1.283  -0.287   0.049   0.001   0.097  -0.078  -0.000
  0.049  -0.076  -0.319   4.856   0.137   0.157  -0.285   1.140  -3.291   0.182   1.629  -0.273   0.000   0.127   0.049  -0.000
 -0.041   0.055   0.278   0.137   4.909  -0.258   0.476  -1.283   0.182  -3.767   1.409  -0.234   0.002  -0.017   0.114  -0.000
 -2.109   0.631  -0.268   0.157  -0.258   1.642  -0.665   0.476  -0.293   0.457  -0.010   0.004  -0.152  -0.001  -0.002   0.012
  0.631  -2.851   0.457  -0.285   0.476  -0.665   2.428  -0.821   0.524  -0.830   0.033  -0.010  -0.086   0.003   0.004   0.006
 -0.268   0.456  -3.266   1.140  -1.283   0.476  -0.821   3.502  -1.664   1.920   0.271  -0.061  -0.001  -0.100   0.087   0.000
  0.157  -0.284   1.140  -3.291   0.182  -0.293   0.524  -1.664   3.419  -0.375  -1.531   0.341  -0.000  -0.150  -0.080   0.000
 -0.258   0.477  -1.283   0.182  -3.767   0.457  -0.830   1.920  -0.375   4.161  -1.323   0.294  -0.002   0.004  -0.144   0.000
  0.009  -0.031  -0.287   1.629   1.409  -0.010   0.033   0.271  -1.531  -1.323   2.514  -0.518   0.001  -0.080  -0.142  -0.000
 -0.004   0.010   0.049  -0.273  -0.234   0.004  -0.010  -0.061   0.341   0.294  -0.518   0.135  -0.000   0.009   0.016   0.000
  0.145   0.082   0.001   0.000   0.002  -0.152  -0.086  -0.001  -0.000  -0.002   0.001  -0.000   0.501   0.003  -0.001  -0.092
  0.002  -0.004   0.097   0.127  -0.017  -0.001   0.003  -0.100  -0.150   0.004  -0.080   0.009   0.003   0.407  -0.168  -0.001
  0.003  -0.005  -0.078   0.049   0.114  -0.002   0.004   0.087  -0.080  -0.144  -0.142   0.016  -0.001  -0.168   0.211   0.000
 -0.002  -0.001  -0.000  -0.000  -0.000   0.012   0.006   0.000   0.000   0.000  -0.000   0.000  -0.092  -0.001   0.000   0.020
 -0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.008   0.011  -0.000   0.012  -0.002  -0.001  -0.074   0.033   0.000
  0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000  -0.006   0.006   0.011   0.022  -0.003   0.000   0.033  -0.035  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.037  -0.022   0.042  -0.309  -0.253   0.022   0.013  -0.018   0.141   0.112  -0.056  -0.006   0.001  -0.007  -0.013   0.000
 -0.022  -0.017  -0.093   0.523   0.470   0.012   0.011   0.042  -0.234  -0.213   0.098   0.010   0.000   0.013   0.023   0.000
  0.042  -0.093   0.414  -1.231  -0.808  -0.030   0.066  -0.242   0.587   0.317  -0.208  -0.021   0.000  -0.028  -0.048   0.000
 -0.309   0.523  -1.231   1.503  -0.439   0.220  -0.375   0.851  -0.877   0.486   0.138   0.014  -0.000   0.018   0.032   0.000
 -0.253   0.470  -0.808  -0.439  -1.861   0.183  -0.336   0.626   0.027   1.086  -0.199  -0.020  -0.000  -0.026  -0.046  -0.000
  0.022   0.012  -0.030   0.220   0.183  -0.006  -0.003   0.014  -0.095  -0.080   0.040   0.006  -0.001   0.005   0.009   0.000
  0.013   0.011   0.066  -0.375  -0.336  -0.003  -0.004  -0.027   0.163   0.146  -0.070  -0.010  -0.001  -0.009  -0.016   0.000
 -0.018   0.042  -0.242   0.851   0.626   0.014  -0.027   0.125  -0.386  -0.248   0.148   0.021  -0.000   0.020   0.034   0.000
  0.141  -0.234   0.587  -0.877   0.027  -0.095   0.163  -0.386   0.466  -0.135  -0.098  -0.014  -0.000  -0.013  -0.023   0.000
  0.112  -0.213   0.317   0.486   1.086  -0.080   0.146  -0.248  -0.135  -0.580   0.142   0.020   0.000   0.018   0.033  -0.000
 -0.056   0.098  -0.208   0.138  -0.199   0.040  -0.070   0.148  -0.098   0.142  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.006   0.010  -0.021   0.014  -0.020   0.006  -0.010   0.021  -0.014   0.020   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.004   0.001  -0.001  -0.002
 -0.007   0.013  -0.028   0.018  -0.026   0.005  -0.009   0.020  -0.013   0.018   0.000   0.000   0.001  -0.003   0.002  -0.001
 -0.013   0.023  -0.048   0.032  -0.046   0.009  -0.016   0.034  -0.023   0.033   0.000  -0.000  -0.001   0.002  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.002  -0.001   0.000
 -0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.001  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.512   8.352   9.290
  2        0.426   0.512   8.352   9.290
  3        0.415   0.489   8.307   9.211
  4        0.415   0.489   8.307   9.211
  5        0.415   0.489   8.307   9.211
  6        0.415   0.489   8.307   9.211
  7        0.415   0.489   8.307   9.211
  8        0.415   0.489   8.307   9.211
  9        0.426   0.512   8.352   9.290
 10        0.426   0.512   8.352   9.290
 11        0.426   0.512   8.352   9.290
 12        0.426   0.512   8.352   9.290
 13        0.636   0.049   0.000   0.684
 14        0.636   0.049   0.000   0.684
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.049   0.000   0.684
 30        0.636   0.049   0.000   0.684
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.684
 34        0.636   0.049   0.000   0.684
 35        0.636   0.049   0.000   0.684
 36        0.636   0.049   0.000   0.684
 37        0.862   1.700   0.000   2.563
 38        0.862   1.700   0.000   2.563
 39        0.862   1.700   0.000   2.563
 40        0.862   1.700   0.000   2.563
 41        0.864   1.709   0.000   2.573
 42        0.864   1.709   0.000   2.573
 43        0.863   1.706   0.000   2.569
 44        0.863   1.706   0.000   2.569
 45        0.864   1.709   0.000   2.573
 46        0.864   1.709   0.000   2.573
 47        0.863   1.706   0.000   2.569
 48        0.863   1.706   0.000   2.569
 49        0.862   1.700   0.000   2.563
 50        0.862   1.700   0.000   2.563
 51        0.864   1.709   0.000   2.573
 52        0.864   1.709   0.000   2.573
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.862   1.700   0.000   2.563
 56        0.862   1.700   0.000   2.563
 57        0.862   1.700   0.000   2.563
 58        0.862   1.700   0.000   2.563
 59        0.862   1.700   0.000   2.563
 60        0.862   1.700   0.000   2.563
 61        0.865   1.780   0.000   2.644
 62        0.865   1.780   0.000   2.644
 63        0.865   1.780   0.000   2.644
 64        0.865   1.780   0.000   2.644
 65        0.867   1.787   0.000   2.654
 66        0.867   1.787   0.000   2.654
 67        0.865   1.781   0.000   2.647
 68        0.865   1.781   0.000   2.647
 69        0.867   1.787   0.000   2.654
 70        0.867   1.787   0.000   2.654
 71        0.865   1.781   0.000   2.647
 72        0.865   1.781   0.000   2.647
 73        0.865   1.780   0.000   2.644
 74        0.865   1.780   0.000   2.644
 75        0.867   1.787   0.000   2.654
 76        0.867   1.787   0.000   2.654
 77        0.865   1.781   0.000   2.647
 78        0.865   1.781   0.000   2.647
 79        0.865   1.780   0.000   2.644
 80        0.865   1.780   0.000   2.644
 81        0.865   1.780   0.000   2.644
 82        0.865   1.780   0.000   2.644
 83        0.865   1.780   0.000   2.644
 84        0.865   1.780   0.000   2.644
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.875   1.759   0.000   2.634
 88        0.875   1.759   0.000   2.634
 89        0.877   1.763   0.000   2.640
 90        0.877   1.763   0.000   2.640
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.877   1.763   0.000   2.640
 94        0.877   1.763   0.000   2.640
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.875   1.759   0.000   2.634
 98        0.875   1.759   0.000   2.634
 99        0.877   1.763   0.000   2.640
100        0.877   1.763   0.000   2.640
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.875   1.759   0.000   2.634
104        0.875   1.759   0.000   2.634
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.576   3.543   0.000   5.118
110        1.576   3.543   0.000   5.118
111        1.576   3.543   0.000   5.119
112        1.576   3.543   0.000   5.119
113        1.577   3.546   0.000   5.123
114        1.577   3.546   0.000   5.123
115        1.577   3.544   0.000   5.121
116        1.577   3.544   0.000   5.121
117        1.577   3.546   0.000   5.123
118        1.577   3.546   0.000   5.123
119        1.577   3.544   0.000   5.121
120        1.577   3.544   0.000   5.121
121        1.576   3.543   0.000   5.119
122        1.576   3.543   0.000   5.119
123        1.577   3.546   0.000   5.123
124        1.577   3.546   0.000   5.123
125        1.577   3.544   0.000   5.121
126        1.577   3.544   0.000   5.121
127        1.576   3.543   0.000   5.119
128        1.576   3.543   0.000   5.119
129        1.576   3.543   0.000   5.118
130        1.576   3.543   0.000   5.118
131        1.576   3.543   0.000   5.118
132        1.576   3.543   0.000   5.118
133        1.576   3.543   0.000   5.118
134        1.576   3.543   0.000   5.118
135        1.576   3.543   0.000   5.119
136        1.576   3.543   0.000   5.119
137        1.577   3.546   0.000   5.123
138        1.577   3.546   0.000   5.123
139        1.577   3.544   0.000   5.121
140        1.577   3.544   0.000   5.121
141        1.577   3.546   0.000   5.123
142        1.577   3.546   0.000   5.123
143        1.577   3.544   0.000   5.121
144        1.577   3.544   0.000   5.121
145        1.576   3.543   0.000   5.119
146        1.576   3.543   0.000   5.119
147        1.577   3.546   0.000   5.123
148        1.577   3.546   0.000   5.123
149        1.577   3.544   0.000   5.121
150        1.577   3.544   0.000   5.121
151        1.576   3.543   0.000   5.119
152        1.576   3.543   0.000   5.119
153        1.576   3.543   0.000   5.118
154        1.576   3.543   0.000   5.118
155        1.576   3.543   0.000   5.118
156        1.576   3.543   0.000   5.118
------------------------------------------------
tot      158.458 303.197  99.957 561.612
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.006  -0.000   0.847   0.852
  4        0.006  -0.000   0.847   0.852
  5        0.006  -0.000   0.847   0.852
  6        0.006  -0.000   0.847   0.852
  7        0.006  -0.000   0.847   0.852
  8        0.006  -0.000   0.847   0.852
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000  -0.000   0.000   0.000
 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   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.002   0.000  -0.002
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.002   0.000  -0.002
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000  -0.002   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55        0.000   0.001   0.000   0.001
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.001  -0.002   0.000  -0.003
 66       -0.001  -0.002   0.000  -0.003
 67       -0.001  -0.003   0.000  -0.003
 68       -0.001  -0.003   0.000  -0.003
 69       -0.001  -0.002   0.000  -0.003
 70       -0.001  -0.002   0.000  -0.003
 71       -0.001  -0.002   0.000  -0.003
 72       -0.001  -0.002   0.000  -0.003
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75       -0.001  -0.002   0.000  -0.003
 76       -0.001  -0.002   0.000  -0.003
 77       -0.001  -0.003   0.000  -0.004
 78       -0.001  -0.003   0.000  -0.004
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000  -0.000   0.000  -0.000
 85        0.000  -0.000   0.000  -0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000  -0.000   0.000   0.000
 88        0.000  -0.000   0.000   0.000
 89        0.001  -0.001   0.000   0.000
 90        0.001  -0.001   0.000   0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.001  -0.001   0.000   0.000
 94        0.001  -0.001   0.000   0.000
 95        0.001   0.000   0.000   0.001
 96        0.001   0.000   0.000   0.001
 97       -0.000  -0.000   0.000  -0.001
 98       -0.000  -0.000   0.000  -0.001
 99        0.001  -0.001   0.000   0.000
100        0.001  -0.001   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.001   0.000  -0.001
105        0.001   0.000   0.000   0.001
106        0.001   0.000   0.000   0.001
107        0.001   0.000   0.000   0.001
108        0.001   0.000   0.000   0.001
109       -0.001  -0.019   0.000  -0.020
110       -0.001  -0.019   0.000  -0.020
111        0.001   0.019   0.000   0.020
112        0.001   0.019   0.000   0.020
113        0.003   0.026   0.000   0.030
114        0.003   0.026   0.000   0.030
115        0.004   0.026   0.000   0.030
116        0.004   0.026   0.000   0.030
117        0.003   0.026   0.000   0.030
118        0.003   0.026   0.000   0.030
119        0.004   0.026   0.000   0.030
120        0.004   0.026   0.000   0.030
121       -0.001  -0.019   0.000  -0.020
122       -0.001  -0.019   0.000  -0.020
123        0.003   0.026   0.000   0.030
124        0.003   0.026   0.000   0.030
125        0.004   0.026   0.000   0.030
126        0.004   0.026   0.000   0.030
127       -0.001  -0.019   0.000  -0.020
128       -0.001  -0.019   0.000  -0.020
129        0.001   0.019   0.000   0.020
130        0.001   0.019   0.000   0.020
131        0.001   0.019   0.000   0.020
132        0.001   0.019   0.000   0.020
133        0.001   0.019   0.000   0.020
134        0.001   0.019   0.000   0.020
135       -0.001  -0.019   0.000  -0.020
136       -0.001  -0.019   0.000  -0.020
137        0.003   0.026   0.000   0.030
138        0.003   0.026   0.000   0.030
139        0.004   0.026   0.000   0.030
140        0.004   0.026   0.000   0.030
141        0.003   0.026   0.000   0.030
142        0.003   0.026   0.000   0.030
143        0.004   0.026   0.000   0.030
144        0.004   0.026   0.000   0.030
145        0.001   0.019   0.000   0.020
146        0.001   0.019   0.000   0.020
147        0.003   0.026   0.000   0.030
148        0.003   0.026   0.000   0.030
149        0.004   0.026   0.000   0.030
150        0.004   0.026   0.000   0.030
151        0.001   0.019   0.000   0.020
152        0.001   0.019   0.000   0.020
153       -0.001  -0.019   0.000  -0.020
154       -0.001  -0.019   0.000  -0.020
155       -0.001  -0.019   0.000  -0.020
156       -0.001  -0.019   0.000  -0.020
------------------------------------------------
tot        0.115   0.569   5.082   5.766
 
    FORLOC:  cpu time    0.1571: real time    0.1579
    FORNL :  cpu time    5.9746: real time    5.9820
    STRESS:  cpu time    7.2666: real time    7.2784
    FORCOR:  cpu time    0.8590: real time    0.8609
    OFIELD:  cpu time    0.0018: real time    0.0021

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

         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)   -9.32652

 E6    (eV) :    -6.4210
 E8    (eV) :    -2.9055
 % E8        : 31.15
    FORVDW:  cpu time    1.2668: real time    1.5026

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   521.41736   521.41736   521.41736
  Ewald   10479.83242 10657.85884 10683.31100    71.73853    -0.06121     0.01108
  Hartree 23988.66496 24085.09812 24098.87943    38.79489    -0.04657     0.01868
  E(xc)   -3250.39232 -3249.89790 -3249.82705     0.19966    -0.00013    -0.00004
  Local  -44564.82454-44802.93665-44836.95695   -95.85022     0.10163    -0.03216
  n-local -1555.86355 -1558.33565 -1558.68420    -0.99634     0.00011     0.00002
  augment  2431.25530  2407.49037  2404.06872    -9.60878     0.00269     0.00245
  Kinetic 11955.79370 11945.29503 11943.79119    -4.24106     0.00296     0.00198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.33274    -5.33542    -5.33579    -0.00107     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.55059     0.65411     0.66372     0.03561    -0.00052     0.00201
  in kB       0.19592     0.23276     0.23617     0.01267    -0.00019     0.00072
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4502.59
      direct lattice vectors                 reciprocal lattice vectors
   -16.059102286  0.004160140 -9.264957473    -0.031140690 -0.022037879 -0.053966805
   -16.059099698  0.004153786  9.264952999    -0.031140705 -0.022037842  0.053966798
   -10.709986950 15.133794992 -0.000006675     0.000017108  0.066089386  0.000000023

  length of vectors
    18.540070672 18.540066193 18.540107101     0.066089536  0.066089525  0.066089388


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.651E+03 0.144E+01 -.373E+03   0.650E+03 -.145E+01 0.373E+03   0.982E+00 -.548E-02 0.556E+00
   0.651E+03 -.147E+01 0.373E+03   -.650E+03 0.147E+01 -.373E+03   -.982E+00 0.554E-02 -.557E+00
   -.215E+03 -.607E+03 0.372E+03   0.214E+03 0.605E+03 -.371E+03   0.595E+00 0.168E+01 -.103E+01
   0.215E+03 0.607E+03 -.372E+03   -.214E+03 -.605E+03 0.371E+03   -.596E+00 -.168E+01 0.103E+01
   -.215E+03 -.607E+03 -.372E+03   0.214E+03 0.605E+03 0.371E+03   0.595E+00 0.168E+01 0.103E+01
   0.215E+03 0.607E+03 0.372E+03   -.214E+03 -.605E+03 -.371E+03   -.596E+00 -.168E+01 -.103E+01
   0.679E-02 -.149E-01 -.743E+03   -.641E-02 0.148E-01 0.741E+03   -.210E-03 0.110E-03 0.206E+01
   0.170E-02 -.165E-01 0.743E+03   -.191E-02 0.170E-01 -.741E+03   0.287E-03 -.248E-03 -.206E+01
   -.651E+03 0.144E+01 0.373E+03   0.650E+03 -.144E+01 -.373E+03   0.982E+00 -.584E-02 -.557E+00
   0.651E+03 -.146E+01 -.373E+03   -.650E+03 0.146E+01 0.373E+03   -.983E+00 0.598E-02 0.557E+00
   -.435E+03 0.611E+03 0.448E-03   0.435E+03 -.610E+03 0.741E-04   0.660E+00 -.916E+00 -.513E-03
   0.435E+03 -.611E+03 0.244E-02   -.435E+03 0.610E+03 -.306E-02   -.661E+00 0.916E+00 0.573E-03
   -.482E+02 -.335E+02 -.648E+02   0.523E+02 0.363E+02 0.682E+02   -.410E+01 -.287E+01 -.336E+01
   0.482E+02 0.335E+02 0.648E+02   -.523E+02 -.363E+02 -.682E+02   0.410E+01 0.287E+01 0.336E+01
   0.854E+02 -.191E+02 -.321E-03   -.914E+02 0.189E+02 0.318E-03   0.603E+01 0.147E+00 -.674E-04
   -.854E+02 0.191E+02 0.346E-03   0.914E+02 -.189E+02 -.304E-03   -.603E+01 -.147E+00 0.238E-04
   0.108E+02 0.870E+02 0.998E-03   -.130E+02 -.927E+02 -.967E-03   0.216E+01 0.563E+01 0.119E-03
   -.108E+02 -.870E+02 0.454E-03   0.130E+02 0.927E+02 -.479E-03   -.216E+01 -.563E+01 0.203E-03
   -.482E+02 -.335E+02 0.648E+02   0.523E+02 0.363E+02 -.682E+02   -.410E+01 -.287E+01 0.336E+01
   0.482E+02 0.335E+02 -.648E+02   -.523E+02 -.363E+02 0.682E+02   0.410E+01 0.287E+01 -.336E+01
   -.320E+02 -.341E+02 -.742E+02   0.329E+02 0.370E+02 0.794E+02   -.851E+00 -.290E+01 -.522E+01
   0.320E+02 0.341E+02 0.742E+02   -.329E+02 -.370E+02 -.794E+02   0.851E+00 0.290E+01 0.522E+01
   -.431E+02 -.191E+02 -.736E+02   0.461E+02 0.189E+02 0.788E+02   -.303E+01 0.146E+00 -.520E+01
   0.431E+02 0.191E+02 0.737E+02   -.461E+02 -.189E+02 -.789E+02   0.303E+01 -.146E+00 0.520E+01
   0.801E+02 -.339E+02 -.908E+01   -.851E+02 0.368E+02 0.110E+02   0.496E+01 -.289E+01 -.186E+01
   -.801E+02 0.339E+02 0.908E+01   0.851E+02 -.368E+02 -.110E+02   -.496E+01 0.289E+01 0.186E+01
   -.320E+02 -.341E+02 0.742E+02   0.329E+02 0.370E+02 -.794E+02   -.850E+00 -.290E+01 0.522E+01
   0.320E+02 0.341E+02 -.742E+02   -.329E+02 -.370E+02 0.794E+02   0.851E+00 0.290E+01 -.522E+01
   -.568E+01 0.868E+02 0.882E+01   0.677E+01 -.924E+02 -.107E+02   -.110E+01 0.563E+01 0.184E+01
   0.569E+01 -.868E+02 -.882E+01   -.678E+01 0.924E+02 0.107E+02   0.109E+01 -.563E+01 -.185E+01
   0.801E+02 -.339E+02 0.908E+01   -.851E+02 0.368E+02 -.110E+02   0.496E+01 -.289E+01 0.186E+01
   -.801E+02 0.339E+02 -.908E+01   0.851E+02 -.368E+02 0.110E+02   -.496E+01 0.289E+01 -.186E+01
   -.431E+02 -.191E+02 0.736E+02   0.461E+02 0.189E+02 -.788E+02   -.303E+01 0.146E+00 0.520E+01
   0.431E+02 0.191E+02 -.736E+02   -.461E+02 -.189E+02 0.789E+02   0.303E+01 -.146E+00 -.520E+01
   -.568E+01 0.868E+02 -.882E+01   0.677E+01 -.924E+02 0.107E+02   -.110E+01 0.563E+01 -.185E+01
   0.569E+01 -.868E+02 0.882E+01   -.678E+01 0.924E+02 -.107E+02   0.110E+01 -.563E+01 0.185E+01
   0.128E+02 0.222E+03 -.212E+02   -.121E+02 -.227E+03 0.201E+02   -.634E+00 0.528E+01 0.111E+01
   -.128E+02 -.222E+03 0.212E+02   0.122E+02 0.227E+03 -.201E+02   0.634E+00 -.528E+01 -.111E+01
   -.100E+03 -.973E+02 0.174E+03   0.103E+03 0.978E+02 -.179E+03   -.270E+01 -.556E+00 0.468E+01
   0.100E+03 0.973E+02 -.174E+03   -.103E+03 -.978E+02 0.179E+03   0.270E+01 0.556E+00 -.468E+01
   -.125E+03 -.599E+02 -.170E+03   0.126E+03 0.623E+02 0.174E+03   -.145E+01 -.236E+01 -.469E+01
   0.125E+03 0.600E+02 0.170E+03   -.126E+03 -.623E+02 -.174E+03   0.145E+01 0.236E+01 0.469E+01
   0.210E+03 -.603E+02 0.227E+02   -.215E+03 0.627E+02 -.216E+02   0.474E+01 -.234E+01 -.108E+01
   -.210E+03 0.603E+02 -.227E+02   0.215E+03 -.627E+02 0.216E+02   -.474E+01 0.234E+01 0.108E+01
   -.125E+03 -.599E+02 0.170E+03   0.126E+03 0.623E+02 -.174E+03   -.145E+01 -.236E+01 0.469E+01
   0.125E+03 0.599E+02 -.170E+03   -.126E+03 -.623E+02 0.174E+03   0.145E+01 0.236E+01 -.469E+01
   0.197E+03 -.974E+02 -.100E-01   -.202E+03 0.979E+02 0.101E-01   0.536E+01 -.567E+00 -.204E-03
   -.197E+03 0.974E+02 -.217E-01   0.202E+03 -.980E+02 0.241E-01   -.536E+01 0.568E+00 -.294E-03
   0.128E+02 0.222E+03 0.212E+02   -.121E+02 -.227E+03 -.201E+02   -.634E+00 0.528E+01 -.111E+01
   -.128E+02 -.222E+03 -.212E+02   0.122E+02 0.227E+03 0.201E+02   0.634E+00 -.528E+01 0.111E+01
   -.265E+02 0.217E+03 -.794E-02   0.252E+02 -.223E+03 0.803E-02   0.126E+01 0.530E+01 -.184E-03
   0.265E+02 -.217E+03 -.624E-02   -.252E+02 0.223E+03 0.491E-02   -.126E+01 -.530E+01 -.265E-03
   0.210E+03 -.603E+02 -.227E+02   -.215E+03 0.627E+02 0.216E+02   0.473E+01 -.234E+01 0.108E+01
   -.210E+03 0.603E+02 0.227E+02   0.215E+03 -.627E+02 -.216E+02   -.474E+01 0.234E+01 -.108E+01
   -.878E+02 -.626E+02 -.195E+03   0.911E+02 0.650E+02 0.199E+03   -.334E+01 -.237E+01 -.358E+01
   0.878E+02 0.626E+02 0.195E+03   -.911E+02 -.650E+02 -.199E+03   0.334E+01 0.237E+01 0.357E+01
   -.100E+03 -.973E+02 -.174E+03   0.103E+03 0.978E+02 0.179E+03   -.270E+01 -.556E+00 -.468E+01
   0.100E+03 0.973E+02 0.174E+03   -.103E+03 -.978E+02 -.179E+03   0.270E+01 0.556E+00 0.468E+01
   -.878E+02 -.626E+02 0.195E+03   0.911E+02 0.650E+02 -.199E+03   -.334E+01 -.237E+01 0.358E+01
   0.878E+02 0.626E+02 -.195E+03   -.911E+02 -.650E+02 0.199E+03   0.334E+01 0.237E+01 -.357E+01
   0.428E+02 0.504E+02 -.732E+02   -.428E+02 -.512E+02 0.731E+02   -.329E-01 0.816E+00 0.393E-01
   -.428E+02 -.504E+02 0.732E+02   0.428E+02 0.512E+02 -.732E+02   0.300E-01 -.816E+00 -.409E-01
   -.923E+01 -.967E+02 0.169E+02   0.962E+01 0.970E+02 -.176E+02   -.399E+00 -.224E+00 0.677E+00
   0.925E+01 0.967E+02 -.169E+02   -.964E+01 -.970E+02 0.176E+02   0.396E+00 0.224E+00 -.678E+00
   -.948E+02 0.237E+02 -.159E+02   0.952E+02 -.234E+02 0.167E+02   -.362E+00 -.323E+00 -.736E+00
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 -----------------------------------------------------------------------------------------------
   -.371E-01 0.333E-01 -.627E-02   -.341E-12 0.114E-12 0.256E-11   0.372E-01 -.340E-01 0.650E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -28.41786      7.57158     -4.04279         0.013106     -0.004883     -0.000308
    -14.41031      7.57055      4.04284        -0.013373      0.005296      0.000082
    -23.75583      0.94756      4.05605         0.002144      0.006744     -0.003930
    -19.07246     14.19430     -4.05587        -0.001587     -0.004965      0.002890
    -23.75580      0.94765     -4.05601         0.001764      0.006150      0.003319
    -19.07243     14.19435      4.05586        -0.001534     -0.005379     -0.003034
    -21.41411      7.57110     -8.11192         0.000165     -0.000051      0.006812
    -21.41410      7.57109      8.11194         0.000056      0.000198     -0.007502
    -28.41785      7.57157      4.04277         0.013024     -0.004752      0.000197
    -14.41029      7.57055     -4.04286        -0.013733      0.005140     -0.000053
    -26.08370     14.17340     -0.00001         0.012756     -0.004209     -0.000029
    -16.74436      0.96858     -0.00000        -0.013996      0.005009      0.000004
    -11.05385      3.55150      4.89104        -0.011064      0.003144     -0.011339
    -31.77438     11.59070     -4.89099         0.010710     -0.003592      0.010923
    -13.20890      8.01860     -0.00001        -0.013807     -0.008181     -0.000071
    -29.61933      7.12344     -0.00000         0.012904      0.008117      0.000065
     -7.53878      0.02675      0.00001         0.001029      0.003034      0.000148
    -35.28933     15.11551     -0.00002        -0.001294     -0.003708      0.000175
    -11.05383      3.55151     -4.89104        -0.011800      0.002524      0.011905
    -31.77436     11.59071      4.89097         0.010077     -0.004206     -0.010316
     -6.29490      3.54501      2.15447        -0.000621     -0.001720     -0.003108
    -36.53324     11.59724     -2.15452         0.000730      0.001930      0.003597
     -9.47381      8.02050      2.15424        -0.013831     -0.005061     -0.005656
    -33.35439      7.12155     -2.15427         0.012746      0.005005      0.004233
    -14.78740      3.55386     -2.73411        -0.007842      0.009279      0.010696
    -28.04080     11.58825      2.73408         0.006775     -0.008801     -0.010323
     -6.29490      3.54499     -2.15452        -0.000752     -0.002116      0.003744
    -36.53324     11.59723      2.15444         0.000530      0.001430     -0.002677
    -12.29759      0.03356      2.73679        -0.007389      0.013188     -0.005183
    -30.53055     15.10859     -2.73671         0.007000     -0.011564      0.005530
    -14.78742      3.55386      2.73410        -0.007481      0.009203     -0.010443
    -28.04082     11.58825     -2.73410         0.007146     -0.008975      0.010389
     -9.47382      8.02051     -2.15429        -0.013964     -0.005032      0.006185
    -33.35442      7.12155      2.15427         0.013676      0.005065     -0.005465
    -12.29759      0.03357     -2.73678        -0.007405      0.012693      0.005272
    -30.53056     15.10860      2.73668         0.007410     -0.012844     -0.005169
    -13.15478      5.13241      4.22230        -0.001590     -0.000868      0.002301
    -29.67347     10.00975     -4.22230         0.008361      0.000595      0.001551
    -12.16287      7.93793      2.50427        -0.002382      0.002731     -0.001198
    -30.66537      7.20414     -2.50429         0.008987     -0.002638      0.005180
     -7.26288      1.04216     -2.49125         0.001363     -0.005022     -0.007839
    -35.56535     14.09989      2.49132        -0.001405      0.004077      0.008240
    -10.27529      1.04743     -4.22190        -0.007416      0.006377      0.005606
    -32.55294     14.09460      4.22193         0.006784     -0.007536     -0.004666
     -7.26286      1.04223      2.49128         0.000727     -0.006383      0.007331
    -35.56531     14.09995     -2.49134        -0.001963      0.002659     -0.008407
     -7.83777      7.94185      0.00001        -0.010776     -0.003017     -0.000177
    -34.99045      7.20022     -0.00001         0.010290      0.003738      0.002131
    -13.15476      5.13240     -4.22232        -0.002755     -0.000597     -0.001449
    -29.67345     10.00974      4.22228         0.008085      0.001192     -0.001641
     -5.82451      5.11054      0.00000         0.005546      0.006801     -0.000104
    -37.00366     10.03167      0.00002        -0.005752     -0.008143     -0.001599
    -10.27528      1.04746      4.22193        -0.007618      0.007301     -0.005664
    -32.55292     14.09465     -4.22193         0.006214     -0.008728      0.004259
    -14.60058      1.04290      1.71807        -0.002374     -0.000113      0.001608
    -28.22762     14.09919     -1.71805         0.007701     -0.007054     -0.001899
    -12.16286      7.93793     -2.50430        -0.003226      0.002754      0.001349
    -30.66536      7.20414      2.50426         0.007982     -0.002815     -0.004206
    -14.60057      1.04291     -1.71806        -0.003103      0.000699     -0.001670
    -28.22760     14.09917      1.71802         0.006577     -0.005575      0.001974
    -12.95808      3.69414      3.87562        -0.007127     -0.011324     -0.016558
    -29.87006     11.44799     -3.87555         0.000262      0.011575      0.012532
    -11.42110      8.04152      1.21331        -0.001618     -0.006294     -0.016963
    -31.40706      7.10051     -1.21331        -0.004795      0.006031      0.015265
     -6.91735      1.70586     -1.20813        -0.000177     -0.000581      0.000655
    -35.91080     13.43629      1.20811         0.000408      0.001410      0.000794
    -11.56243      1.71437     -3.87609        -0.016108      0.008219      0.006386
    -31.26576     13.42777      3.87603         0.016143     -0.010148     -0.005575
     -6.91736      1.70589      1.20816         0.000153     -0.000348     -0.000725
    -35.91078     13.43630     -1.20813         0.000616      0.002054     -0.000113
     -9.32463      8.04392     -0.00002        -0.019122     -0.000448      0.001171
    -33.50361      7.09813     -0.00000         0.019841      0.000021     -0.000144
    -12.95811      3.69415     -3.87560        -0.004058     -0.012389      0.014977
    -29.87004     11.44799      3.87552        -0.000417      0.010840     -0.011831
     -6.21985      3.67873     -0.00002         0.000364      0.000798      0.000858
    -36.60830     11.46342     -0.00004         0.000067      0.000727      0.001905
    -11.56243      1.71439      3.87610        -0.015711      0.008407     -0.006280
    -31.26577     13.42776     -3.87604         0.015605     -0.007936      0.006029
    -13.65865      1.71275      2.66226         0.007464      0.017562      0.003789
    -29.16953     13.42931     -2.66224        -0.010225     -0.013488     -0.003761
    -11.42109      8.04152     -1.21334        -0.001872     -0.006251      0.016943
    -31.40709      7.10050      1.21330        -0.002174      0.006311     -0.015288
    -13.65864      1.71277     -2.66226         0.007886      0.015886     -0.003508
    -29.16954     13.42932      2.66221        -0.008798     -0.014866      0.003573
    -11.79346      3.03327      4.28344        -0.006194     -0.000371     -0.011386
    -31.03476     12.10889     -4.28341         0.009519     -0.000288      0.013213
    -12.12125      8.04415     -0.00002        -0.000953     -0.008699      0.000192
    -30.70701      7.09786     -0.00000         0.004974      0.008922     -0.000294
     -7.14955      1.04266      0.00003         0.006283      0.012880     -0.000754
    -35.67856     14.09958      0.00001        -0.006664     -0.013816     -0.001222
    -11.79346      3.03324     -4.28344        -0.006736      0.001395      0.011295
    -31.03475     12.10887      4.28341         0.010283      0.001555     -0.014434
     -6.44945      3.02285      1.21263        -0.000704     -0.006521     -0.012431
    -36.37868     12.11934     -1.21263         0.000503      0.006406      0.010852
    -10.02128      8.04580      1.21383        -0.009914     -0.006366     -0.009167
    -32.80700      7.09621     -1.21388         0.015445      0.006728      0.011770
    -13.89309      3.03261     -3.06896         0.004107      0.004385      0.006711
    -28.93516     12.10949      3.06894         0.000330     -0.003721     -0.009420
     -6.44945      3.02284     -1.21265        -0.000744     -0.006837      0.011604
    -36.37869     12.11934      1.21259         0.000425      0.006178     -0.012918
    -12.49425      1.05106      3.06960        -0.003463      0.013685     -0.003835
    -30.33395     14.09115     -3.06956         0.006031     -0.018492      0.003808
    -13.89310      3.03261      3.06897         0.004944      0.003656     -0.006570
    -28.93516     12.10950     -3.06897        -0.000419     -0.004087      0.008964
    -10.02127      8.04581     -1.21385        -0.009873     -0.006475      0.007884
    -32.80697      7.09623      1.21386         0.012386      0.006454     -0.010058
    -12.49426      1.05105     -3.06962        -0.004028      0.014490      0.004321
    -30.33391     14.09112      3.06954         0.003537     -0.016004     -0.003578
    -28.29243      5.70167     -4.35326        -0.004621     -0.003904     -0.005143
    -14.53571      9.44052      4.35331         0.000717      0.001799      0.002373
    -29.38658      7.26188     -2.43929         0.006932     -0.001121      0.004509
    -13.44156      7.88021      2.43931        -0.010987      0.001085     -0.005105
    -24.37267      0.14907      2.42469        -0.001203      0.005405     -0.004731
    -18.45554     14.99295     -2.42462         0.001590     -0.004527      0.005747
    -25.49235      1.72615      4.35516         0.001888      0.005194     -0.001758
    -17.33593     13.41588     -4.35510         0.000732     -0.005061      0.000496
    -23.14730      1.72263     -5.70175         0.005274      0.005954      0.002381
    -19.68091     13.41944      5.70169        -0.004740     -0.003930      0.000474
    -23.31454      7.88589     -8.12714        -0.001818     -0.001045      0.005065
    -19.51361      7.25624      8.12716         0.000351      0.001054     -0.006318
    -14.21187      5.70136     -3.77357        -0.011094      0.000852      0.004757
    -28.61629      9.44073      3.77353         0.009407      0.000361     -0.004261
    -21.08078      9.46002     -8.12639        -0.002058      0.003597      0.006842
    -21.74741      5.68212      8.12637         0.002119     -0.003036     -0.005800
    -22.02811      0.14429     -3.77203         0.002281      0.004559      0.004362
    -20.80013     14.99782      3.77199        -0.002422     -0.004323     -0.004407
    -27.20793     13.42407     -1.33423         0.004587     -0.006810     -0.001672
    -15.62016      1.71797      1.33429        -0.008876      0.008972     -0.000341
    -15.30667      7.25983     -5.68867         0.000949      0.000965     -0.003290
    -27.52152      7.88223      5.68855        -0.002312     -0.000618      0.006740
    -25.00813     14.99109     -1.33531         0.000348      0.007454     -0.002547
    -17.82003      0.15092      1.33535        -0.000289     -0.003855      0.000492
    -27.52152      7.88225     -5.68859        -0.002457     -0.000652     -0.006465
    -15.30667      7.25985      5.68866         0.000474      0.000895      0.002940
    -28.61631      9.44073     -3.77354         0.009239      0.000491      0.004196
    -14.21188      5.70139      3.77358        -0.011312      0.000460     -0.005096
    -19.68096     13.41944     -5.70169        -0.005041     -0.004870     -0.000081
    -23.14730      1.72260      5.70178         0.004861      0.004808     -0.001675
    -20.80011     14.99776     -3.77198        -0.002929     -0.003073      0.004180
    -22.02809      0.14425      3.77204         0.001499      0.004602     -0.004249
    -21.74741      5.68218     -8.12638         0.001895     -0.003863      0.005581
    -21.08076      9.46007      8.12639        -0.002209      0.002878     -0.005917
    -25.49230      1.72618     -4.35516         0.001221      0.005559      0.001701
    -17.33588     13.41588      4.35511         0.000164     -0.004343     -0.000612
    -15.62017      1.71799     -1.33430        -0.008448      0.008703      0.000224
    -27.20792     13.42406      1.33423         0.005251     -0.007284      0.001347
    -24.37266      0.14914     -2.42472        -0.001355      0.005236      0.005342
    -18.45552     14.99302      2.42459         0.001518     -0.004811     -0.005178
    -19.51369      7.25625     -8.12713         0.002149      0.000929      0.004101
    -23.31459      7.88588      8.12715        -0.000923     -0.001081     -0.005269
    -29.38658      7.26189      2.43928         0.007172     -0.001178     -0.004906
    -13.44157      7.88023     -2.43933        -0.009936      0.001043      0.004996
    -17.82004      0.15092     -1.33538        -0.000651     -0.002927     -0.000445
    -25.00812     14.99107      1.33532         0.000224      0.007851      0.002723
    -28.29243      5.70168      4.35325        -0.004300     -0.004326      0.004895
    -14.53571      9.44053     -4.35334         0.000926      0.001562     -0.002444
 -----------------------------------------------------------------------------------
    total drift:                                0.000121     -0.000718      0.000228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1139.83121104 eV

  energy  without entropy=    -1139.83121104  energy(sigma->0) =    -1139.83121104
 


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


    POTLOK:  cpu time    0.8426: real time    0.8447


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


 stress matrix after NEB project (eV)
      0.55059      0.03561      0.00201
      0.03561      0.65411     -0.00053
      0.00201     -0.00052      0.66372
  FORCES: max atom, RMS     0.021288    0.011842
  FORCE total and by dimension    0.147908    0.019841
  Stress total and by dimension    1.083550    0.663719
 writing wavefunctions
     LOOP+:  cpu time   88.6457: real time   89.8182
    4ORBIT:  cpu time    0.0002: real time    0.0013
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.512   8.352   9.290
  2        0.426   0.512   8.352   9.290
  3        0.415   0.489   8.307   9.211
  4        0.415   0.489   8.307   9.211
  5        0.415   0.489   8.307   9.211
  6        0.415   0.489   8.307   9.211
  7        0.415   0.489   8.307   9.211
  8        0.415   0.489   8.307   9.211
  9        0.426   0.512   8.352   9.290
 10        0.426   0.512   8.352   9.290
 11        0.426   0.512   8.352   9.290
 12        0.426   0.512   8.352   9.290
 13        0.636   0.049   0.000   0.684
 14        0.636   0.049   0.000   0.684
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.049   0.000   0.684
 30        0.636   0.049   0.000   0.684
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.684
 34        0.636   0.049   0.000   0.684
 35        0.636   0.049   0.000   0.684
 36        0.636   0.049   0.000   0.684
 37        0.862   1.700   0.000   2.563
 38        0.862   1.700   0.000   2.563
 39        0.862   1.700   0.000   2.563
 40        0.862   1.700   0.000   2.563
 41        0.864   1.709   0.000   2.573
 42        0.864   1.709   0.000   2.573
 43        0.863   1.706   0.000   2.569
 44        0.863   1.706   0.000   2.569
 45        0.864   1.709   0.000   2.573
 46        0.864   1.709   0.000   2.573
 47        0.863   1.706   0.000   2.569
 48        0.863   1.706   0.000   2.569
 49        0.862   1.700   0.000   2.563
 50        0.862   1.700   0.000   2.563
 51        0.864   1.709   0.000   2.573
 52        0.864   1.709   0.000   2.573
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.862   1.700   0.000   2.563
 56        0.862   1.700   0.000   2.563
 57        0.862   1.700   0.000   2.563
 58        0.862   1.700   0.000   2.563
 59        0.862   1.700   0.000   2.563
 60        0.862   1.700   0.000   2.563
 61        0.865   1.780   0.000   2.644
 62        0.865   1.780   0.000   2.644
 63        0.865   1.780   0.000   2.644
 64        0.865   1.780   0.000   2.644
 65        0.867   1.787   0.000   2.654
 66        0.867   1.787   0.000   2.654
 67        0.865   1.781   0.000   2.647
 68        0.865   1.781   0.000   2.647
 69        0.867   1.787   0.000   2.654
 70        0.867   1.787   0.000   2.654
 71        0.865   1.781   0.000   2.647
 72        0.865   1.781   0.000   2.647
 73        0.865   1.780   0.000   2.644
 74        0.865   1.780   0.000   2.644
 75        0.867   1.787   0.000   2.654
 76        0.867   1.787   0.000   2.654
 77        0.865   1.781   0.000   2.647
 78        0.865   1.781   0.000   2.647
 79        0.865   1.780   0.000   2.644
 80        0.865   1.780   0.000   2.644
 81        0.865   1.780   0.000   2.644
 82        0.865   1.780   0.000   2.644
 83        0.865   1.780   0.000   2.644
 84        0.865   1.780   0.000   2.644
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.875   1.759   0.000   2.634
 88        0.875   1.759   0.000   2.634
 89        0.877   1.763   0.000   2.640
 90        0.877   1.763   0.000   2.640
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.877   1.763   0.000   2.640
 94        0.877   1.763   0.000   2.640
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.875   1.759   0.000   2.634
 98        0.875   1.759   0.000   2.634
 99        0.877   1.763   0.000   2.640
100        0.877   1.763   0.000   2.640
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.875   1.759   0.000   2.634
104        0.875   1.759   0.000   2.634
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.576   3.543   0.000   5.118
110        1.576   3.543   0.000   5.118
111        1.576   3.543   0.000   5.119
112        1.576   3.543   0.000   5.119
113        1.577   3.546   0.000   5.123
114        1.577   3.546   0.000   5.123
115        1.577   3.544   0.000   5.121
116        1.577   3.544   0.000   5.121
117        1.577   3.546   0.000   5.123
118        1.577   3.546   0.000   5.123
119        1.577   3.544   0.000   5.121
120        1.577   3.544   0.000   5.121
121        1.576   3.543   0.000   5.119
122        1.576   3.543   0.000   5.119
123        1.577   3.546   0.000   5.123
124        1.577   3.546   0.000   5.123
125        1.577   3.544   0.000   5.121
126        1.577   3.544   0.000   5.121
127        1.576   3.543   0.000   5.119
128        1.576   3.543   0.000   5.119
129        1.576   3.543   0.000   5.118
130        1.576   3.543   0.000   5.118
131        1.576   3.543   0.000   5.118
132        1.576   3.543   0.000   5.118
133        1.576   3.543   0.000   5.118
134        1.576   3.543   0.000   5.118
135        1.576   3.543   0.000   5.119
136        1.576   3.543   0.000   5.119
137        1.577   3.546   0.000   5.123
138        1.577   3.546   0.000   5.123
139        1.577   3.544   0.000   5.121
140        1.577   3.544   0.000   5.121
141        1.577   3.546   0.000   5.123
142        1.577   3.546   0.000   5.123
143        1.577   3.544   0.000   5.121
144        1.577   3.544   0.000   5.121
145        1.576   3.543   0.000   5.119
146        1.576   3.543   0.000   5.119
147        1.577   3.546   0.000   5.123
148        1.577   3.546   0.000   5.123
149        1.577   3.544   0.000   5.121
150        1.577   3.544   0.000   5.121
151        1.576   3.543   0.000   5.119
152        1.576   3.543   0.000   5.119
153        1.576   3.543   0.000   5.118
154        1.576   3.543   0.000   5.118
155        1.576   3.543   0.000   5.118
156        1.576   3.543   0.000   5.118
------------------------------------------------
tot      158.458 303.197  99.957 561.612
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.006  -0.000   0.847   0.852
  4        0.006  -0.000   0.847   0.852
  5        0.006  -0.000   0.847   0.852
  6        0.006  -0.000   0.847   0.852
  7        0.006  -0.000   0.847   0.852
  8        0.006  -0.000   0.847   0.852
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000  -0.000   0.000   0.000
 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   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.002   0.000  -0.002
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.002   0.000  -0.002
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000  -0.002   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55        0.000   0.001   0.000   0.001
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.001  -0.002   0.000  -0.003
 66       -0.001  -0.002   0.000  -0.003
 67       -0.001  -0.003   0.000  -0.003
 68       -0.001  -0.003   0.000  -0.003
 69       -0.001  -0.002   0.000  -0.003
 70       -0.001  -0.002   0.000  -0.003
 71       -0.001  -0.002   0.000  -0.003
 72       -0.001  -0.002   0.000  -0.003
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75       -0.001  -0.002   0.000  -0.003
 76       -0.001  -0.002   0.000  -0.003
 77       -0.001  -0.003   0.000  -0.004
 78       -0.001  -0.003   0.000  -0.004
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000  -0.000   0.000  -0.000
 85        0.000  -0.000   0.000  -0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000  -0.000   0.000   0.000
 88        0.000  -0.000   0.000   0.000
 89        0.001  -0.001   0.000   0.000
 90        0.001  -0.001   0.000   0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.001  -0.001   0.000   0.000
 94        0.001  -0.001   0.000   0.000
 95        0.001   0.000   0.000   0.001
 96        0.001   0.000   0.000   0.001
 97       -0.000  -0.000   0.000  -0.001
 98       -0.000  -0.000   0.000  -0.001
 99        0.001  -0.001   0.000   0.000
100        0.001  -0.001   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.001   0.000  -0.001
105        0.001   0.000   0.000   0.001
106        0.001   0.000   0.000   0.001
107        0.001   0.000   0.000   0.001
108        0.001   0.000   0.000   0.001
109       -0.001  -0.019   0.000  -0.020
110       -0.001  -0.019   0.000  -0.020
111        0.001   0.019   0.000   0.020
112        0.001   0.019   0.000   0.020
113        0.003   0.026   0.000   0.030
114        0.003   0.026   0.000   0.030
115        0.004   0.026   0.000   0.030
116        0.004   0.026   0.000   0.030
117        0.003   0.026   0.000   0.030
118        0.003   0.026   0.000   0.030
119        0.004   0.026   0.000   0.030
120        0.004   0.026   0.000   0.030
121       -0.001  -0.019   0.000  -0.020
122       -0.001  -0.019   0.000  -0.020
123        0.003   0.026   0.000   0.030
124        0.003   0.026   0.000   0.030
125        0.004   0.026   0.000   0.030
126        0.004   0.026   0.000   0.030
127       -0.001  -0.019   0.000  -0.020
128       -0.001  -0.019   0.000  -0.020
129        0.001   0.019   0.000   0.020
130        0.001   0.019   0.000   0.020
131        0.001   0.019   0.000   0.020
132        0.001   0.019   0.000   0.020
133        0.001   0.019   0.000   0.020
134        0.001   0.019   0.000   0.020
135       -0.001  -0.019   0.000  -0.020
136       -0.001  -0.019   0.000  -0.020
137        0.003   0.026   0.000   0.030
138        0.003   0.026   0.000   0.030
139        0.004   0.026   0.000   0.030
140        0.004   0.026   0.000   0.030
141        0.003   0.026   0.000   0.030
142        0.003   0.026   0.000   0.030
143        0.004   0.026   0.000   0.030
144        0.004   0.026   0.000   0.030
145        0.001   0.019   0.000   0.020
146        0.001   0.019   0.000   0.020
147        0.003   0.026   0.000   0.030
148        0.003   0.026   0.000   0.030
149        0.004   0.026   0.000   0.030
150        0.004   0.026   0.000   0.030
151        0.001   0.019   0.000   0.020
152        0.001   0.019   0.000   0.020
153       -0.001  -0.019   0.000  -0.020
154       -0.001  -0.019   0.000  -0.020
155       -0.001  -0.019   0.000  -0.020
156       -0.001  -0.019   0.000  -0.020
------------------------------------------------
tot        0.115   0.569   5.082   5.766
 

 total amount of memory used by VASP on root node   133715. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18616. kBytes
   fftplans  :      13621. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      26502. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      206.324
                            User time (sec):      201.152
                          System time (sec):        5.171
                         Elapsed time (sec):      210.256
  
                   Maximum memory used (kb):      412572.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96637
                          Major page faults:            8
                 Voluntary context switches:        26942
