 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  01:15:16
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Co  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: Co  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.940  0.500  0.500- 135 1.89 109 1.89 111 1.89 133 1.89   2 2.20
   2  0.060  0.500  0.500- 136 1.89 110 1.89 134 1.89 112 1.89   1 2.20
   3  0.500  0.940  0.060- 138 1.89 113 1.89 115 1.89 140 1.89   4 2.20
   4  0.500  0.060  0.940- 114 1.89 137 1.89 116 1.89 139 1.89   3 2.20
   5  0.940  0.500  0.060- 125 1.89 143 1.89 117 1.89 147 1.89   6 2.20
   6  0.060  0.500  0.940- 126 1.89 144 1.89 118 1.89 148 1.89   5 2.20
   7  0.940  0.060  0.500- 119 1.89 149 1.89 141 1.89 123 1.89   8 2.20
   8  0.060  0.940  0.500- 120 1.89 150 1.89 142 1.89 124 1.89   7 2.20
   9  0.500  0.940  0.500- 151 1.89 130 1.89 155 1.89 122 1.89  10 2.20
  10  0.500  0.060  0.500- 152 1.89 129 1.89 156 1.89 121 1.89   9 2.20
  11  0.500  0.500  0.940- 131 1.89 146 1.89 154 1.89 127 1.89  12 2.20
  12  0.500  0.500  0.060- 132 1.89 145 1.89 153 1.89 128 1.89  11 2.20
  13  0.001  0.530  0.234-  85 1.09
  14  0.999  0.470  0.766-  86 1.09
  15  0.234  0.234  0.530-  87 1.09
  16  0.766  0.766  0.470-  88 1.09
  17  0.234  0.234  0.001-  89 1.09
  18  0.766  0.766  0.999-  90 1.09
  19  0.530  0.001  0.234-  91 1.09
  20  0.470  0.999  0.766-  92 1.09
  21  0.001  0.234  0.234-  93 1.09
  22  0.999  0.766  0.766-  94 1.09
  23  0.001  0.234  0.530-  95 1.09
  24  0.999  0.766  0.470-  96 1.09
  25  0.530  0.234  0.234-  97 1.09
  26  0.470  0.766  0.766-  98 1.09
  27  0.234  0.001  0.234-  99 1.09
  28  0.766  0.999  0.766- 100 1.09
  29  0.234  0.530  0.001- 101 1.09
  30  0.766  0.470  0.999- 102 1.09
  31  0.234  0.530  0.234- 103 1.09
  32  0.766  0.470  0.766- 104 1.09
  33  0.234  0.001  0.530- 105 1.09
  34  0.766  0.999  0.470- 106 1.09
  35  0.530  0.234  0.001- 107 1.09
  36  0.470  0.766  0.999- 108 1.09
  37  0.069  0.525  0.338- 109 1.28 136 1.28  61 1.48
  38  0.931  0.475  0.662- 135 1.28 110 1.28  62 1.48
  39  0.069  0.338  0.525- 133 1.28 112 1.28  63 1.48
  40  0.931  0.662  0.475- 111 1.28 134 1.28  64 1.48
  41  0.338  0.069  0.069- 114 1.28 138 1.28  65 1.48
  42  0.662  0.931  0.931- 113 1.28 137 1.28  66 1.48
  43  0.525  0.069  0.069- 115 1.28 139 1.28  67 1.48
  44  0.475  0.931  0.931- 116 1.28 140 1.28  68 1.48
  45  0.069  0.338  0.069- 148 1.28 117 1.28  69 1.48
  46  0.931  0.662  0.931- 147 1.28 118 1.28  70 1.48
  47  0.069  0.069  0.525- 150 1.28 119 1.28  71 1.48
  48  0.931  0.931  0.475- 149 1.28 120 1.28  72 1.48
  49  0.525  0.069  0.338- 121 1.28 155 1.28  73 1.48
  50  0.475  0.931  0.662- 156 1.28 122 1.28  74 1.48
  51  0.069  0.069  0.338- 124 1.28 141 1.28  75 1.48
  52  0.931  0.931  0.662- 123 1.28 142 1.28  76 1.48
  53  0.069  0.525  0.069- 143 1.28 126 1.28  77 1.48
  54  0.931  0.475  0.931- 125 1.28 144 1.28  78 1.48
  55  0.338  0.525  0.069- 128 1.28 154 1.28  79 1.48
  56  0.662  0.475  0.931- 153 1.28 127 1.28  80 1.48
  57  0.338  0.069  0.525- 152 1.28 130 1.28  81 1.48
  58  0.662  0.931  0.475- 129 1.28 151 1.28  82 1.48
  59  0.525  0.338  0.069- 145 1.28 131 1.28  83 1.48
  60  0.475  0.662  0.931- 132 1.28 146 1.28  84 1.48
  61  0.113  0.531  0.244-  85 1.40 103 1.40  37 1.48
  62  0.887  0.469  0.756- 104 1.40  86 1.40  38 1.48
  63  0.113  0.244  0.531-  95 1.40  87 1.40  39 1.48
  64  0.887  0.756  0.469-  88 1.40  96 1.40  40 1.48
  65  0.244  0.113  0.113-  89 1.40  99 1.40  41 1.48
  66  0.756  0.887  0.887- 100 1.40  90 1.40  42 1.48
  67  0.531  0.113  0.113- 107 1.40  91 1.40  43 1.48
  68  0.469  0.887  0.887- 108 1.40  92 1.40  44 1.48
  69  0.113  0.244  0.113-  93 1.40  89 1.40  45 1.48
  70  0.887  0.756  0.887-  94 1.40  90 1.40  46 1.48
  71  0.113  0.113  0.531-  95 1.40 105 1.40  47 1.48
  72  0.887  0.887  0.469-  96 1.40 106 1.40  48 1.48
  73  0.531  0.113  0.244-  91 1.40  97 1.40  49 1.48
  74  0.469  0.887  0.756-  98 1.40  92 1.40  50 1.48
  75  0.113  0.113  0.244-  93 1.40  99 1.40  51 1.48
  76  0.887  0.887  0.756-  94 1.40 100 1.40  52 1.48
  77  0.113  0.531  0.113-  85 1.40 101 1.40  53 1.48
  78  0.887  0.469  0.887- 102 1.40  86 1.40  54 1.48
  79  0.244  0.531  0.113- 101 1.40 103 1.40  55 1.48
  80  0.756  0.469  0.887- 104 1.40 102 1.40  56 1.48
  81  0.244  0.113  0.531- 105 1.40  87 1.40  57 1.48
  82  0.756  0.887  0.469-  88 1.40 106 1.40  58 1.48
  83  0.531  0.244  0.113- 107 1.40  97 1.40  59 1.48
  84  0.469  0.756  0.887- 108 1.40  98 1.40  60 1.48
  85  0.069  0.532  0.200-  13 1.09  61 1.40  77 1.40
  86  0.931  0.468  0.800-  14 1.09  78 1.40  62 1.40
  87  0.200  0.200  0.532-  15 1.09  81 1.40  63 1.40
  88  0.800  0.800  0.468-  16 1.09  82 1.40  64 1.40
  89  0.200  0.200  0.069-  17 1.09  65 1.40  69 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  73 1.40  67 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  75 1.40  69 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  63 1.40  71 1.40
  96  0.931  0.800  0.468-  24 1.09  72 1.40  64 1.40
  97  0.532  0.200  0.200-  25 1.09  73 1.40  83 1.40
  98  0.468  0.800  0.800-  26 1.09  74 1.40  84 1.40
  99  0.200  0.069  0.200-  27 1.09  65 1.40  75 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  79 1.40  77 1.40
 102  0.800  0.468  0.931-  30 1.09  78 1.40  80 1.40
 103  0.200  0.532  0.200-  31 1.09  79 1.40  61 1.40
 104  0.800  0.468  0.800-  32 1.09  62 1.40  80 1.40
 105  0.200  0.069  0.532-  33 1.09  81 1.40  71 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  83 1.40  67 1.40
 108  0.468  0.800  0.931-  36 1.09  68 1.40  84 1.40
 109  0.990  0.520  0.377-  37 1.28   1 1.89
 110  0.010  0.480  0.623-  38 1.28   2 1.89
 111  0.887  0.623  0.480-  40 1.28   1 1.89
 112  0.113  0.377  0.520-  39 1.28   2 1.89
 113  0.623  0.887  0.010-  42 1.28   3 1.89
 114  0.377  0.113  0.990-  41 1.28   4 1.89
 115  0.520  0.990  0.113-  43 1.28   3 1.89
 116  0.480  0.010  0.887-  44 1.28   4 1.89
 117  0.990  0.377  0.113-  45 1.28   5 1.89
 118  0.010  0.623  0.887-  46 1.28   6 1.89
 119  0.990  0.113  0.520-  47 1.28   7 1.89
 120  0.010  0.887  0.480-  48 1.28   8 1.89
 121  0.520  0.113  0.377-  49 1.28  10 1.89
 122  0.480  0.887  0.623-  50 1.28   9 1.89
 123  0.887  0.010  0.623-  52 1.28   7 1.89
 124  0.113  0.990  0.377-  51 1.28   8 1.89
 125  0.887  0.480  0.010-  54 1.28   5 1.89
 126  0.113  0.520  0.990-  53 1.28   6 1.89
 127  0.623  0.480  0.887-  56 1.28  11 1.89
 128  0.377  0.520  0.113-  55 1.28  12 1.89
 129  0.623  0.010  0.480-  58 1.28  10 1.89
 130  0.377  0.990  0.520-  57 1.28   9 1.89
 131  0.520  0.377  0.990-  59 1.28  11 1.89
 132  0.480  0.623  0.010-  60 1.28  12 1.89
 133  0.990  0.377  0.520-  39 1.28   1 1.89
 134  0.010  0.623  0.480-  40 1.28   2 1.89
 135  0.887  0.480  0.623-  38 1.28   1 1.89
 136  0.113  0.520  0.377-  37 1.28   2 1.89
 137  0.623  0.010  0.887-  42 1.28   4 1.89
 138  0.377  0.990  0.113-  41 1.28   3 1.89
 139  0.520  0.113  0.990-  43 1.28   4 1.89
 140  0.480  0.887  0.010-  44 1.28   3 1.89
 141  0.990  0.112  0.377-  51 1.28   7 1.89
 142  0.010  0.888  0.623-  52 1.28   8 1.89
 143  0.990  0.520  0.113-  53 1.28   5 1.89
 144  0.010  0.480  0.887-  54 1.28   6 1.89
 145  0.520  0.377  0.112-  59 1.28  12 1.89
 146  0.480  0.623  0.887-  60 1.28  11 1.89
 147  0.887  0.623  0.010-  46 1.28   5 1.89
 148  0.113  0.377  0.990-  45 1.28   6 1.89
 149  0.887  0.010  0.480-  48 1.28   7 1.89
 150  0.113  0.990  0.520-  47 1.28   8 1.89
 151  0.623  0.887  0.480-  58 1.28   9 1.89
 152  0.377  0.113  0.520-  57 1.28  10 1.89
 153  0.623  0.480  0.010-  56 1.28  12 1.89
 154  0.377  0.520  0.990-  55 1.28  11 1.89
 155  0.520  0.990  0.377-  49 1.28   9 1.89
 156  0.480  0.010  0.623-  50 1.28  10 1.89
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    440
   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=  24400
   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  12.59, 12.59, 12.59 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.17, 25.17, 25.17 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Co  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.  34.38 34.38 34.38*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=  -0.781E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   9.00  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 =     708.0000    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 =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.66       193.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.885672  1.673678 10.672622  0.784416
  Thomas-Fermi vector in A             =   2.006737
 
 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           86
 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 :     4471.35
      direct lattice vectors                 reciprocal lattice vectors
   -16.014011161  0.000043671 -9.246101514    -0.031222843 -0.022076813 -0.054076630
   -16.014088010  0.000006231  9.246234676    -0.031222393 -0.022076594  0.054076281
   -10.676056959 15.098923202  0.000013868     0.000000103  0.066229961  0.000000134

  length of vectors
    18.491591242 18.491724378 18.492043534     0.066230910  0.066230341  0.066229961


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4471.35
      direct lattice vectors                 reciprocal lattice vectors
   -16.014011161  0.000043671 -9.246101514    -0.031222843 -0.022076813 -0.054076630
   -16.014088010  0.000006231  9.246234676    -0.031222393 -0.022076594  0.054076281
   -10.676056959 15.098923202  0.000013868     0.000000103  0.066229961  0.000000134

  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) 
   0.94040540  0.50000103  0.50000359
   0.05959413  0.49999882  0.49999488
   0.49999856  0.94042028  0.05958983
   0.50000344  0.05957663  0.94041592
   0.94040912  0.50000000  0.05957947
   0.05959818  0.50000329  0.94041437
   0.94041196  0.05957858  0.50000443
   0.05959317  0.94041498  0.49999602
   0.49999663  0.94042094  0.49998746
   0.49999837  0.05957330  0.50001498
   0.49999248  0.49999360  0.94041773
   0.50000868  0.50000680  0.05957279
   0.00130082  0.52991995  0.23438934
   0.99869457  0.47008441  0.76561045
   0.23442653  0.23431746  0.52992509
   0.76556845  0.76567893  0.47007602
   0.23443739  0.23432154  0.00131521
   0.76556703  0.76567996  0.99868657
   0.52993930  0.00134534  0.23435823
   0.47005607  0.99865684  0.76564488
   0.00134889  0.23435580  0.23437158
   0.99865233  0.76564790  0.76562888
   0.00132364  0.23432902  0.52992577
   0.99867000  0.76567034  0.47007668
   0.52993264  0.23438381  0.23437866
   0.47006039  0.76562035  0.76562312
   0.23442302  0.00132008  0.23432597
   0.76557862  0.99868296  0.76567582
   0.23437253  0.52991973  0.00133893
   0.76562799  0.47008003  0.99865821
   0.23438355  0.52991959  0.23438337
   0.76562024  0.47007803  0.76561113
   0.23438984  0.00130593  0.52993115
   0.76560688  0.99869328  0.47007063
   0.52993513  0.23437260  0.00132628
   0.47005889  0.76562931  0.99867550
   0.06857882  0.52451752  0.33831576
   0.93142133  0.47548404  0.66168204
   0.06859044  0.33827142  0.52454700
   0.93140704  0.66172854  0.47545345
   0.33830132  0.06857791  0.06857739
   0.66170137  0.93142186  0.93142770
   0.52458444  0.06858251  0.06856957
   0.47541391  0.93141724  0.93143552
   0.06860253  0.33827662  0.06857276
   0.93140169  0.66172684  0.93142637
   0.06858827  0.06855946  0.52454380
   0.93141538  0.93143370  0.47545666
   0.52458075  0.06859032  0.33827158
   0.47541329  0.93140945  0.66173152
   0.06859398  0.06856653  0.33826297
   0.93141033  0.93143053  0.66173815
   0.06857648  0.52452207  0.06860050
   0.93142750  0.47548223  0.93139399
   0.33829353  0.52454383  0.06859111
   0.66170855  0.47545532  0.93140272
   0.33829723  0.06856232  0.52455428
   0.66169866  0.93143390  0.47544949
   0.52458342  0.33827939  0.06857674
   0.47541420  0.66172288  0.93141908
   0.11251468  0.53138374  0.24356583
   0.88747615  0.46861714  0.75643198
   0.11253032  0.24352501  0.53139442
   0.88745166  0.75647351  0.46860802
   0.24355483  0.11253025  0.11252383
   0.75644667  0.88747266  0.88747928
   0.53140357  0.11253768  0.11252366
   0.46859226  0.88746279  0.88747945
   0.11254843  0.24354158  0.11252018
   0.88745316  0.75646249  0.88748293
   0.11252912  0.11251372  0.53138653
   0.88746034  0.88748687  0.46861658
   0.53139721  0.11254302  0.24354360
   0.46859597  0.88745697  0.75645951
   0.11254823  0.11253110  0.24352891
   0.88745017  0.88747411  0.75647353
   0.11251376  0.53138626  0.11255251
   0.88747852  0.46861607  0.88745125
   0.24354429  0.53138103  0.11254684
   0.75645497  0.46861639  0.88744633
   0.24355111  0.11251184  0.53139145
   0.75644118  0.88747968  0.46861166
   0.53139766  0.24354834  0.11253288
   0.46859640  0.75645361  0.88746692
   0.06868147  0.53158862  0.19987410
   0.93133104  0.46841340  0.80012040
   0.19987784  0.19983739  0.53158957
   0.80012911  0.80016231  0.46841486
   0.19988407  0.19984864  0.06867708
   0.80011928  0.80015286  0.93132536
   0.53159542  0.06871364  0.19985176
   0.46840159  0.93129234  0.80015068
   0.06871952  0.19985161  0.19984377
   0.93128502  0.80015109  0.80015602
   0.06870463  0.19983298  0.53158862
   0.93130237  0.80016569  0.46841449
   0.53159242  0.19987430  0.19986296
   0.46840163  0.80013088  0.80013948
   0.19988477  0.06868115  0.19984411
   0.80011742  0.93132027  0.80015834
   0.19985733  0.53158290  0.06870675
   0.80015041  0.46841651  0.93129039
   0.19986294  0.53158290  0.19987505
   0.80014973  0.46841495  0.80012078
   0.19986910  0.06866608  0.53159227
   0.80013377  0.93133279  0.46841017
   0.53159386  0.19986512  0.06869599
   0.46840366  0.80013704  0.93130579
   0.99000791  0.52036408  0.37706487
   0.00999833  0.47963707  0.62293095
   0.88745266  0.62295528  0.47959959
   0.11254728  0.37704498  0.52039954
   0.62294794  0.88749205  0.01001576
   0.37705295  0.11250809  0.98998867
   0.52049602  0.98998000  0.11251008
   0.47950516  0.01001717  0.88749369
   0.99002132  0.37704495  0.11252156
   0.00998695  0.62295715  0.88747823
   0.98998973  0.11251805  0.52044679
   0.01000817  0.88747693  0.47956427
   0.52048356  0.11251051  0.37704719
   0.47951169  0.88748830  0.62295459
   0.88748368  0.01002306  0.62297497
   0.11251293  0.98997171  0.37702615
   0.88744635  0.47962755  0.00996682
   0.11256026  0.52037073  0.99002900
   0.62295452  0.47955829  0.88745599
   0.37704821  0.52044694  0.11253056
   0.62295694  0.01001450  0.47956352
   0.37704010  0.98997745  0.52044025
   0.52048713  0.37702840  0.98998417
   0.47951769  0.62296809  0.01000768
   0.99000940  0.37704648  0.52040495
   0.00999064  0.62295173  0.47959617
   0.88744081  0.47963515  0.62294100
   0.11256326  0.52036491  0.37705880
   0.62295517  0.01000563  0.88748665
   0.37704963  0.98999516  0.11251845
   0.52049655  0.11251285  0.98996772
   0.47950337  0.88748631  0.01003870
   0.98999741  0.11248593  0.37703722
   0.01000892  0.88751855  0.62296191
   0.99000363  0.52036777  0.11256455
   0.01000113  0.47964056  0.88742928
   0.52048980  0.37704646  0.11249709
   0.47950498  0.62295731  0.88749608
   0.88744561  0.62295868  0.00999723
   0.11255773  0.37704608  0.98999661
   0.88744856  0.01002601  0.47955547
   0.11255422  0.98997385  0.52043439
   0.62294984  0.88749000  0.47954329
   0.37704387  0.11250403  0.52046048
   0.62297086  0.47955972  0.00999209
   0.37703136  0.52043525  0.98999843
   0.52048663  0.98999185  0.37702166
   0.47950710  0.01000653  0.62298211
 
 position of ions in cartesian coordinates  (Angst):
 -28.40479000  7.54956000 -4.07195000
 -14.29934000  7.54939000  4.07210000
 -23.70314000  0.89977000  4.07231000
 -19.00106000 14.19929000 -4.07221000
 -23.70284000  0.89963000 -4.07200000
 -19.00142000 14.19925000  4.07211000
 -21.35194000  7.54957000 -8.14426000
 -21.35220000  7.54941000  8.14430000
 -28.40483000  7.54930000  4.07234000
 -14.29918000  7.54971000 -4.07220000
 -26.05378000 14.19932000  0.00009000
 -16.65030000  0.89951000  0.00005000
 -11.00937000  3.53903000  4.88774000
 -31.69478000 11.55994000 -4.88751000
 -13.16400000  8.00131000 -0.00097000
 -29.54003000  7.09768000  0.00113000
  -7.52077000  0.01987000 -0.00104000
 -35.18350000 15.07913000  0.00116000
 -11.01002000  3.53858000 -4.88743000
 -31.69413000 11.56044000  4.88764000
  -6.27676000  3.53876000  2.15444000
 -36.42748000 11.56022000 -2.15427000
  -9.43128000  8.00131000  2.15443000
 -33.27279000  7.09770000 -2.15423000
 -14.74203000  3.53889000 -2.73264000
 -27.96210000 11.56011000  2.73289000
  -6.27687000  3.53808000 -2.15529000
 -36.42738000 11.56092000  2.15545000
 -12.25372000  0.02023000  2.73273000
 -30.45041000 15.07870000 -2.73259000
 -14.74189000  3.53895000  2.73263000
 -27.96223000 11.55994000 -2.73254000
  -9.43201000  8.00140000 -2.15511000
 -33.27210000  7.09760000  2.15528000
 -12.25381000  0.02005000 -2.73277000
 -30.45030000 15.07895000  2.73299000
 -13.10977000  5.10821000  4.21573000
 -29.59439000  9.99073000 -4.21557000
 -12.11561000  7.92010000  2.49355000
 -30.58851000  7.17888000 -2.49338000
  -7.24791000  1.03546000 -2.49388000
 -35.45634000 14.06359000  2.49400000
 -10.23104000  1.03535000 -4.21623000
 -32.47314000 14.06370000  4.21639000
  -7.24788000  1.03538000  2.49348000
 -35.45639000 14.06358000 -2.49334000
  -7.79635000  7.92005000 -0.00025000
 -34.90776000  7.17893000  0.00030000
 -13.11046000  5.10756000 -4.21612000
 -29.59363000  9.99146000  4.21632000
  -5.80781000  5.10741000 -0.00024000
 -36.89638000  9.99158000  0.00032000
 -10.23031000  1.03580000  4.21579000
 -32.47392000 14.06309000 -4.21564000
 -14.54981000  1.03567000  1.72216000
 -28.15430000 14.06321000 -1.72204000
 -12.11563000  7.92022000 -2.49398000
 -30.58844000  7.17881000  2.49413000
 -14.55005000  1.03546000 -1.72254000
 -28.15406000 14.06345000  1.72273000
 -12.91176000  3.67759000  3.87298000
 -29.79224000 11.42135000 -3.87274000
 -11.37509000  8.02349000  1.21123000
 -31.32878000  7.07552000 -1.21093000
  -6.90367000  1.69900000 -1.21145000
 -35.80059000 13.40002000  1.21161000
 -11.51340000  1.69901000 -3.87286000
 -31.19073000 13.40001000  3.87305000
  -6.90372000  1.69894000  1.21121000
 -35.80056000 13.40008000 -1.21104000
  -9.27696000  8.02337000 -0.00012000
 -33.42707000  7.07565000  0.00037000
 -12.91216000  3.67727000 -3.87275000
 -29.79192000 11.42175000  3.87296000
  -6.20436000  3.67703000 -0.00014000
 -36.49988000 11.42198000  0.00035000
 -11.51308000  1.69943000  3.87301000
 -31.19103000 13.39960000 -3.87277000
 -13.61126000  1.69935000  2.66144000
 -29.09277000 13.39952000 -2.66131000
 -11.37517000  8.02345000 -1.21158000
 -31.32876000  7.07557000  1.21172000
 -13.61142000  1.69915000 -2.66145000
 -29.09267000 13.39982000  2.66167000
 -11.74664000  3.01789000  4.28016000
 -30.95769000 12.08100000 -4.28011000
 -12.07634000  8.02644000 -0.00034000
 -30.62797000  7.07260000  0.00042000
  -7.13454000  1.03696000 -0.00030000
 -35.56972000 14.06205000  0.00043000
 -11.74699000  3.01757000 -4.27984000
 -30.95724000 12.08144000  4.28007000
  -6.43446000  3.01743000  1.21249000
 -36.26981000 12.08154000 -1.21236000
  -9.97565000  8.02642000  1.21246000
 -32.72863000  7.07260000 -1.21239000
 -13.84748000  3.01774000 -3.06707000
 -28.85669000 12.08127000  3.06732000
  -6.43437000  3.01744000 -1.21311000
 -36.26987000 12.08157000  1.21325000
 -12.44685000  1.03741000  3.06724000
 -30.25739000 14.06152000 -3.06717000
 -13.84730000  3.01791000  3.06719000
 -28.85698000 12.08100000 -3.06718000
  -9.97564000  8.02648000 -1.21310000
 -32.72857000  7.07253000  1.21321000
 -12.44701000  1.03726000 -3.06717000
 -30.25716000 14.06174000  3.06736000
 -28.21272000  5.69332000 -4.34230000
 -14.49151000  9.40559000  4.34240000
 -29.30797000  7.24148000 -2.44548000
 -13.39618000  7.85748000  2.44563000
 -24.29520000  0.15126000  2.44612000
 -18.40902000 14.94778000 -2.44598000
 -25.39002000  1.69881000  4.34103000
 -17.31415000 13.40022000 -4.34092000
 -23.09353000  1.69900000 -5.66759000
 -19.61079000 13.39997000  5.66768000
 -23.21190000  7.85823000 -8.11317000
 -19.49226000  7.24091000  8.11329000
 -14.16216000  5.69303000 -3.77214000
 -28.54192000  9.40597000  3.77232000
 -21.02360000  9.40629000 -8.11308000
 -21.68043000  5.69270000  8.11321000
 -21.99878000  0.15053000 -3.77067000
 -20.70541000 14.94838000  3.77074000
 -27.13022000 13.39966000 -1.32578000
 -15.57392000  1.69911000  1.32595000
 -15.25626000  7.24092000 -5.66732000
 -27.44776000  7.85811000  5.66742000
 -24.94198000 14.94772000 -1.32637000
 -17.76211000  0.15113000  1.32644000
 -27.44795000  7.85760000 -5.66746000
 -15.25619000  7.24139000  5.66759000
 -28.54296000  9.40578000 -3.77054000
 -14.16126000  5.69319000  3.77065000
 -19.61110000 13.40012000 -5.66738000
 -23.09320000  1.69893000  5.66749000
 -20.70598000 14.94747000 -3.77223000
 -21.99823000  0.15160000  3.77237000
 -21.68046000  5.69290000 -8.11354000
 -21.02386000  9.40606000  8.11367000
 -25.38889000  1.69965000 -4.34223000
 -17.31541000 13.39923000  4.34241000
 -15.57421000  1.69861000 -1.32624000
 -27.12985000 13.40026000  1.32647000
 -24.29441000  0.15099000 -2.44539000
 -18.40981000 14.94789000  2.44555000
 -19.49193000  7.24081000 -8.11273000
 -23.21216000  7.85801000  8.11285000
 -29.30790000  7.24062000  2.44609000
 -13.39610000  7.85841000 -2.44594000
 -17.76265000  0.15090000 -1.32593000
 -24.94136000 14.94793000  1.32601000
 -28.21400000  5.69265000  4.34123000
 -14.49007000  9.40638000 -4.34104000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   60251

 maximum and minimum number of plane-waves per node :      6029     6018

 maximum number of plane-waves:     60251
 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   132904. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18524. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      25785. kBytes
 
     INWAV:  cpu time    3.3806: real time    3.3817
 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          414 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0093: real time    0.0105


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


    POTLOK:  cpu time    0.8409: real time    0.8428
    SETDIJ:  cpu time    0.0414: real time    0.0543
    TRIAL :  cpu time    6.5543: real time    6.5872
    CORREC:  cpu time    3.1900: real time    3.1994
    CHARGE:  cpu time    0.8723: real time    0.8738
    --------------------------------------------
      LOOP:  cpu time   11.5124: real time   11.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150954E+04  (-0.4062988E-06)
 number of electron     707.9999945 magnetization      -0.0000000
 augmentation part      100.0013820 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       508.83265591
  Ewald energy   TEWEN  =     31673.18635891
  -Hartree energ DENC   =    -68995.72305328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2609.70862841
  PAW double counting   =     65609.18996953   -66395.00447553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7569.10544345
  atomic energy  EATOM  =     41407.96123918
  ---------------------------------------------------
  free energy    TOTEN  =     -1150.95412033 eV

  energy without entropy =    -1150.95412033  energy(sigma->0) =    -1150.95412033


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




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


    POTLOK:  cpu time    0.8316: real time    0.8328
    SETDIJ:  cpu time    0.0347: real time    0.0347
    TRIAL :  cpu time    6.3796: real time    6.3901
    CORREC:  cpu time    3.1983: real time    3.2023
    CHARGE:  cpu time    0.8406: real time    0.8898
    --------------------------------------------
      LOOP:  cpu time   11.2857: real time   11.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4613903E-06  (-0.1313955E-06)
 number of electron     707.9999945 magnetization      -0.0000000
 augmentation part      100.0011911 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       508.83265591
  Ewald energy   TEWEN  =     31673.18635891
  -Hartree energ DENC   =    -68995.77948197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2609.70944957
  PAW double counting   =     65609.25777021   -66395.09020684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7569.03190575
  atomic energy  EATOM  =     41407.96123918
  ---------------------------------------------------
  free energy    TOTEN  =     -1150.95412079 eV

  energy without entropy =    -1150.95412079  energy(sigma->0) =    -1150.95412079


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


  average scaling for gradient   0.9629


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -90.7314       2 -90.7317       3 -90.7323       4 -90.7322       5 -90.7317
       6 -90.7321       7 -90.7310       8 -90.7321       9 -90.7320      10 -90.7319
      11 -90.7316      12 -90.7316      13 -40.1989      14 -40.2016      15 -40.2025
      16 -40.1994      17 -40.2025      18 -40.2027      19 -40.2022      20 -40.2030
      21 -40.2011      22 -40.2016      23 -40.1993      24 -40.2017      25 -40.2033
      26 -40.2028      27 -40.2029      28 -40.2026      29 -40.2008      30 -40.2008
      31 -40.2018      32 -40.1999      33 -40.2025      34 -40.2025      35 -40.2019
      36 -40.2022      37 -59.8572      38 -59.8572      39 -59.8566      40 -59.8566
      41 -59.8574      42 -59.8574      43 -59.8583      44 -59.8584      45 -59.8571
      46 -59.8571      47 -59.8581      48 -59.8581      49 -59.8579      50 -59.8579
      51 -59.8564      52 -59.8564      53 -59.8571      54 -59.8571      55 -59.8575
      56 -59.8574      57 -59.8575      58 -59.8575      59 -59.8572      60 -59.8572
      61 -57.4773      62 -57.4773      63 -57.4784      64 -57.4784      65 -57.4775
      66 -57.4776      67 -57.4787      68 -57.4788      69 -57.4785      70 -57.4785
      71 -57.4774      72 -57.4775      73 -57.4789      74 -57.4789      75 -57.4784
      76 -57.4784      77 -57.4772      78 -57.4773      79 -57.4774      80 -57.4774
      81 -57.4774      82 -57.4774      83 -57.4786      84 -57.4787      85 -57.2825
      86 -57.2827      87 -57.2833      88 -57.2830      89 -57.2834      90 -57.2834
      91 -57.2840      92 -57.2841      93 -57.2833      94 -57.2834      95 -57.2830
      96 -57.2833      97 -57.2842      98 -57.2841      99 -57.2833     100 -57.2833
     101 -57.2826     102 -57.2827     103 -57.2829     104 -57.2826     105 -57.2830
     106 -57.2831     107 -57.2839     108 -57.2840     109 -78.9129     110 -78.9124
     111 -78.9109     112 -78.9108     113 -78.9128     114 -78.9128     115 -78.9129
     116 -78.9131     117 -78.9116     118 -78.9114     119 -78.9134     120 -78.9139
     121 -78.9125     122 -78.9123     123 -78.9105     124 -78.9108     125 -78.9124
     126 -78.9124     127 -78.9122     128 -78.9128     129 -78.9130     130 -78.9126
     131 -78.9119     132 -78.9121     133 -78.9109     134 -78.9108     135 -78.9131
     136 -78.9126     137 -78.9127     138 -78.9128     139 -78.9129     140 -78.9128
     141 -78.9103     142 -78.9107     143 -78.9124     144 -78.9124     145 -78.9123
     146 -78.9119     147 -78.9118     148 -78.9116     149 -78.9136     150 -78.9142
     151 -78.9124     152 -78.9130     153 -78.9128     154 -78.9124     155 -78.9124
     156 -78.9125
 
 
 
 E-fermi :  -2.3085     XC(G=0):  -4.1368     alpha+bet : -3.0821


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5276      1.00000
      2     -25.5226      1.00000
      3     -25.5224      1.00000
      4     -25.5223      1.00000
      5     -25.5197      1.00000
      6     -25.5196      1.00000
      7     -25.2944      1.00000
      8     -25.2892      1.00000
      9     -25.2891      1.00000
     10     -25.2888      1.00000
     11     -25.2852      1.00000
     12     -25.2850      1.00000
     13     -25.2649      1.00000
     14     -25.2641      1.00000
     15     -25.2634      1.00000
     16     -25.2594      1.00000
     17     -25.2587      1.00000
     18     -25.2578      1.00000
     19     -25.1657      1.00000
     20     -25.1650      1.00000
     21     -25.1645      1.00000
     22     -25.1590      1.00000
     23     -25.1585      1.00000
     24     -25.1578      1.00000
     25     -23.2075      1.00000
     26     -23.2072      1.00000
     27     -23.2068      1.00000
     28     -23.2042      1.00000
     29     -23.2038      1.00000
     30     -23.2035      1.00000
     31     -22.9729      1.00000
     32     -22.9727      1.00000
     33     -22.9726      1.00000
     34     -22.9697      1.00000
     35     -22.9693      1.00000
     36     -22.9691      1.00000
     37     -22.9525      1.00000
     38     -22.9523      1.00000
     39     -22.9501      1.00000
     40     -22.9498      1.00000
     41     -22.9493      1.00000
     42     -22.9464      1.00000
     43     -22.8907      1.00000
     44     -22.8906      1.00000
     45     -22.8886      1.00000
     46     -22.8885      1.00000
     47     -22.8885      1.00000
     48     -22.8847      1.00000
     49     -19.8821      1.00000
     50     -19.8654      1.00000
     51     -19.8643      1.00000
     52     -19.8631      1.00000
     53     -19.8624      1.00000
     54     -19.8615      1.00000
     55     -19.8604      1.00000
     56     -19.8593      1.00000
     57     -17.4381      1.00000
     58     -17.4381      1.00000
     59     -17.4138      1.00000
     60     -17.4137      1.00000
     61     -17.4136      1.00000
     62     -17.3770      1.00000
     63     -17.3764      1.00000
     64     -17.3761      1.00000
     65     -17.3755      1.00000
     66     -17.3749      1.00000
     67     -17.3741      1.00000
     68     -17.3733      1.00000
     69     -17.3728      1.00000
     70     -17.3653      1.00000
     71     -17.3644      1.00000
     72     -17.3635      1.00000
     73     -14.3404      1.00000
     74     -14.3404      1.00000
     75     -14.3124      1.00000
     76     -14.3117      1.00000
     77     -14.3109      1.00000
     78     -14.2075      1.00000
     79     -14.2068      1.00000
     80     -14.2057      1.00000
     81     -14.1957      1.00000
     82     -14.1955      1.00000
     83     -14.1954      1.00000
     84     -14.1859      1.00000
     85     -14.1858      1.00000
     86     -14.1840      1.00000
     87     -14.1839      1.00000
     88     -14.1838      1.00000
     89     -14.0260      1.00000
     90     -13.7362      1.00000
     91     -13.7355      1.00000
     92     -13.7350      1.00000
     93     -13.6138      1.00000
     94     -13.6127      1.00000
     95     -13.6119      1.00000
     96     -13.6065      1.00000
     97     -11.8261      1.00000
     98     -11.8259      1.00000
     99     -11.6846      1.00000
    100     -11.6845      1.00000
    101     -11.6840      1.00000
    102     -11.4382      1.00000
    103     -11.4379      1.00000
    104     -11.4378      1.00000
    105     -11.4076      1.00000
    106     -11.4075      1.00000
    107     -11.4074      1.00000
    108     -11.3606      1.00000
    109     -11.3604      1.00000
    110     -11.3362      1.00000
    111     -11.3360      1.00000
    112     -11.3360      1.00000
    113     -11.1842      1.00000
    114     -11.1839      1.00000
    115     -11.1839      1.00000
    116     -11.0667      1.00000
    117     -10.9082      1.00000
    118     -10.8949      1.00000
    119     -10.8945      1.00000
    120     -10.8943      1.00000
    121     -10.8481      1.00000
    122     -10.8476      1.00000
    123     -10.8472      1.00000
    124     -10.7947      1.00000
    125     -10.7944      1.00000
    126     -10.7940      1.00000
    127     -10.6999      1.00000
    128     -10.5896      1.00000
    129     -10.5804      1.00000
    130     -10.5799      1.00000
    131     -10.5798      1.00000
    132     -10.2535      1.00000
    133     -10.2534      1.00000
    134     -10.2530      1.00000
    135     -10.1221      1.00000
    136     -10.1219      1.00000
    137     -10.0020      1.00000
    138     -10.0019      1.00000
    139      -9.9683      1.00000
    140      -9.9682      1.00000
    141      -9.9681      1.00000
    142      -9.9396      1.00000
    143      -9.9392      1.00000
    144      -9.9389      1.00000
    145      -9.9106      1.00000
    146      -9.8315      1.00000
    147      -9.8314      1.00000
    148      -9.8314      1.00000
    149      -9.7841      1.00000
    150      -9.7841      1.00000
    151      -9.7044      1.00000
    152      -9.6960      1.00000
    153      -9.6959      1.00000
    154      -9.6827      1.00000
    155      -9.6825      1.00000
    156      -9.6822      1.00000
    157      -9.6684      1.00000
    158      -9.6679      1.00000
    159      -9.6679      1.00000
    160      -9.6476      1.00000
    161      -9.6417      1.00000
    162      -9.6416      1.00000
    163      -9.6401      1.00000
    164      -9.6398      1.00000
    165      -9.6396      1.00000
    166      -9.6394      1.00000
    167      -9.6393      1.00000
    168      -9.6390      1.00000
    169      -9.5021      1.00000
    170      -9.5016      1.00000
    171      -9.5010      1.00000
    172      -9.4240      1.00000
    173      -9.4235      1.00000
    174      -9.4232      1.00000
    175      -9.3713      1.00000
    176      -9.2538      1.00000
    177      -9.2536      1.00000
    178      -9.2534      1.00000
    179      -9.0979      1.00000
    180      -9.0978      1.00000
    181      -9.0560      1.00000
    182      -9.0555      1.00000
    183      -9.0549      1.00000
    184      -9.0453      1.00000
    185      -9.0448      1.00000
    186      -9.0444      1.00000
    187      -8.9427      1.00000
    188      -8.9127      1.00000
    189      -8.9122      1.00000
    190      -8.9116      1.00000
    191      -8.9096      1.00000
    192      -8.9091      1.00000
    193      -8.9088      1.00000
    194      -8.9054      1.00000
    195      -8.7218      1.00000
    196      -8.7210      1.00000
    197      -8.7202      1.00000
    198      -8.4152      1.00000
    199      -8.4146      1.00000
    200      -8.4139      1.00000
    201      -7.5700      1.00000
    202      -7.4568      1.00000
    203      -7.4482      1.00000
    204      -7.4481      1.00000
    205      -7.4479      1.00000
    206      -7.4087      1.00000
    207      -7.4085      1.00000
    208      -7.2921      1.00000
    209      -7.2779      1.00000
    210      -7.2776      1.00000
    211      -7.2773      1.00000
    212      -7.1767      1.00000
    213      -7.1766      1.00000
    214      -7.1764      1.00000
    215      -7.1732      1.00000
    216      -7.1725      1.00000
    217      -7.1719      1.00000
    218      -7.1641      1.00000
    219      -7.1640      1.00000
    220      -7.1372      1.00000
    221      -7.1364      1.00000
    222      -7.1354      1.00000
    223      -7.1027      1.00000
    224      -7.1026      1.00000
    225      -7.1025      1.00000
    226      -7.0276      1.00000
    227      -7.0273      1.00000
    228      -7.0272      1.00000
    229      -6.9271      1.00000
    230      -6.9268      1.00000
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    440       3.4052      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5276      1.00000
      2     -25.5226      1.00000
      3     -25.5224      1.00000
      4     -25.5223      1.00000
      5     -25.5197      1.00000
      6     -25.5196      1.00000
      7     -25.2944      1.00000
      8     -25.2892      1.00000
      9     -25.2891      1.00000
     10     -25.2888      1.00000
     11     -25.2852      1.00000
     12     -25.2850      1.00000
     13     -25.2649      1.00000
     14     -25.2641      1.00000
     15     -25.2634      1.00000
     16     -25.2594      1.00000
     17     -25.2587      1.00000
     18     -25.2578      1.00000
     19     -25.1657      1.00000
     20     -25.1650      1.00000
     21     -25.1645      1.00000
     22     -25.1590      1.00000
     23     -25.1585      1.00000
     24     -25.1578      1.00000
     25     -23.2075      1.00000
     26     -23.2072      1.00000
     27     -23.2068      1.00000
     28     -23.2042      1.00000
     29     -23.2038      1.00000
     30     -23.2035      1.00000
     31     -22.9729      1.00000
     32     -22.9727      1.00000
     33     -22.9726      1.00000
     34     -22.9698      1.00000
     35     -22.9693      1.00000
     36     -22.9691      1.00000
     37     -22.9525      1.00000
     38     -22.9523      1.00000
     39     -22.9501      1.00000
     40     -22.9498      1.00000
     41     -22.9493      1.00000
     42     -22.9464      1.00000
     43     -22.8907      1.00000
     44     -22.8905      1.00000
     45     -22.8886      1.00000
     46     -22.8885      1.00000
     47     -22.8885      1.00000
     48     -22.8847      1.00000
     49     -19.8821      1.00000
     50     -19.8654      1.00000
     51     -19.8643      1.00000
     52     -19.8631      1.00000
     53     -19.8624      1.00000
     54     -19.8615      1.00000
     55     -19.8604      1.00000
     56     -19.8593      1.00000
     57     -17.4381      1.00000
     58     -17.4381      1.00000
     59     -17.4138      1.00000
     60     -17.4137      1.00000
     61     -17.4136      1.00000
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     63     -17.3764      1.00000
     64     -17.3761      1.00000
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     66     -17.3749      1.00000
     67     -17.3741      1.00000
     68     -17.3732      1.00000
     69     -17.3728      1.00000
     70     -17.3653      1.00000
     71     -17.3644      1.00000
     72     -17.3635      1.00000
     73     -14.3404      1.00000
     74     -14.3404      1.00000
     75     -14.3124      1.00000
     76     -14.3117      1.00000
     77     -14.3109      1.00000
     78     -14.2075      1.00000
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     81     -14.1957      1.00000
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     84     -14.1859      1.00000
     85     -14.1858      1.00000
     86     -14.1840      1.00000
     87     -14.1839      1.00000
     88     -14.1838      1.00000
     89     -14.0260      1.00000
     90     -13.7362      1.00000
     91     -13.7355      1.00000
     92     -13.7350      1.00000
     93     -13.6138      1.00000
     94     -13.6127      1.00000
     95     -13.6119      1.00000
     96     -13.6065      1.00000
     97     -11.8261      1.00000
     98     -11.8259      1.00000
     99     -11.6846      1.00000
    100     -11.6845      1.00000
    101     -11.6840      1.00000
    102     -11.4382      1.00000
    103     -11.4379      1.00000
    104     -11.4378      1.00000
    105     -11.4076      1.00000
    106     -11.4075      1.00000
    107     -11.4074      1.00000
    108     -11.3606      1.00000
    109     -11.3604      1.00000
    110     -11.3362      1.00000
    111     -11.3360      1.00000
    112     -11.3360      1.00000
    113     -11.1842      1.00000
    114     -11.1839      1.00000
    115     -11.1839      1.00000
    116     -11.0667      1.00000
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    118     -10.8949      1.00000
    119     -10.8945      1.00000
    120     -10.8943      1.00000
    121     -10.8481      1.00000
    122     -10.8475      1.00000
    123     -10.8472      1.00000
    124     -10.7947      1.00000
    125     -10.7944      1.00000
    126     -10.7940      1.00000
    127     -10.6999      1.00000
    128     -10.5896      1.00000
    129     -10.5804      1.00000
    130     -10.5799      1.00000
    131     -10.5798      1.00000
    132     -10.2535      1.00000
    133     -10.2534      1.00000
    134     -10.2530      1.00000
    135     -10.1221      1.00000
    136     -10.1219      1.00000
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    138     -10.0019      1.00000
    139      -9.9683      1.00000
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    141      -9.9681      1.00000
    142      -9.9396      1.00000
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    181      -9.0560      1.00000
    182      -9.0555      1.00000
    183      -9.0549      1.00000
    184      -9.0453      1.00000
    185      -9.0448      1.00000
    186      -9.0444      1.00000
    187      -8.9427      1.00000
    188      -8.9127      1.00000
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    190      -8.9116      1.00000
    191      -8.9096      1.00000
    192      -8.9092      1.00000
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    194      -8.9054      1.00000
    195      -8.7218      1.00000
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    198      -8.4152      1.00000
    199      -8.4146      1.00000
    200      -8.4139      1.00000
    201      -7.5699      1.00000
    202      -7.4568      1.00000
    203      -7.4482      1.00000
    204      -7.4481      1.00000
    205      -7.4479      1.00000
    206      -7.4087      1.00000
    207      -7.4085      1.00000
    208      -7.2921      1.00000
    209      -7.2779      1.00000
    210      -7.2776      1.00000
    211      -7.2773      1.00000
    212      -7.1766      1.00000
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    215      -7.1733      1.00000
    216      -7.1730      1.00000
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    218      -7.1641      1.00000
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    220      -7.1372      1.00000
    221      -7.1364      1.00000
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    225      -7.1025      1.00000
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    373      -0.6424      0.00000
    374      -0.6423      0.00000
    375      -0.6376      0.00000
    376      -0.6373      0.00000
    377      -0.6369      0.00000
    378      -0.5820      0.00000
    379      -0.5814      0.00000
    380      -0.5805      0.00000
    381      -0.5519      0.00000
    382      -0.5518      0.00000
    383      -0.5324      0.00000
    384      -0.5320      0.00000
    385      -0.5313      0.00000
    386      -0.4408      0.00000
    387      -0.4399      0.00000
    388      -0.4396      0.00000
    389       0.3028      0.00000
    390       0.3771      0.00000
    391       0.3778      0.00000
    392       0.3782      0.00000
    393       0.4076      0.00000
    394       0.6527      0.00000
    395       0.6532      0.00000
    396       0.6536      0.00000
    397       1.3373      0.00000
    398       1.7992      0.00000
    399       2.0378      0.00000
    400       2.0378      0.00000
    401       2.0379      0.00000
    402       2.1054      0.00000
    403       2.1057      0.00000
    404       2.1058      0.00000
    405       2.1491      0.00000
    406       2.2516      0.00000
    407       2.2519      0.00000
    408       2.2521      0.00000
    409       2.2961      0.00000
    410       2.3099      0.00000
    411       2.3102      0.00000
    412       2.6028      0.00000
    413       2.6029      0.00000
    414       2.6382      0.00000
    415       2.6384      0.00000
    416       2.6397      0.00000
    417       2.6698      0.00000
    418       2.6703      0.00000
    419       2.6949      0.00000
    420       2.6955      0.00000
    421       2.6970      0.00000
    422       2.7372      0.00000
    423       2.7373      0.00000
    424       2.7417      0.00000
    425       2.8589      0.00000
    426       2.8594      0.00000
    427       2.8596      0.00000
    428       2.9079      0.00000
    429       2.9080      0.00000
    430       2.9089      0.00000
    431       3.0021      0.00000
    432       3.0053      0.00000
    433       3.1318      0.00000
    434       3.1401      0.00000
    435       3.1448      0.00000
    436       3.1665      0.00000
    437       3.1700      0.00000
    438       3.2588      0.00000
    439       3.3619      0.00000
    440       3.3711      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
 -8.259   0.093  -0.031   0.108   0.033  -8.623   0.090  -0.030
  0.093  -8.369   0.057   0.004   0.090   0.090  -8.728   0.055
 -0.031   0.057  -8.377   0.110  -0.226  -0.030   0.055  -8.736
  0.108   0.004   0.110  -8.447   0.046   0.105   0.004   0.106
  0.033   0.090  -0.226   0.046  -8.417   0.032   0.087  -0.217
 -8.623   0.090  -0.030   0.105   0.032  -8.936   0.086  -0.029
  0.090  -8.728   0.055   0.004   0.087   0.086  -9.037   0.053
 -0.030   0.055  -8.736   0.106  -0.217  -0.029   0.053  -9.045
  0.105   0.004   0.106  -8.804   0.044   0.101   0.004   0.102
  0.032   0.087  -0.217   0.044  -8.774   0.031   0.083  -0.209
 -0.006  -0.007   0.009  -0.029  -0.032  -0.006  -0.007   0.009
 -0.011  -0.012   0.017  -0.053  -0.057  -0.011  -0.012   0.016
 -0.009  -0.006  -0.001   0.001  -0.000  -0.009  -0.006  -0.001
  0.001   0.002  -0.007  -0.013  -0.003   0.001   0.002  -0.007
  0.004   0.001   0.005  -0.012  -0.012   0.003   0.001   0.004
 -0.013  -0.009  -0.001   0.002  -0.000  -0.012  -0.008  -0.001
  0.002   0.003  -0.010  -0.017  -0.003   0.002   0.003  -0.010
  0.005   0.002   0.006  -0.014  -0.015   0.005   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
 -8.261   0.094  -0.014  -0.044  -0.106  -8.624   0.090  -0.013
  0.094  -8.368   0.073  -0.080   0.006   0.090  -8.727   0.070
 -0.014   0.073  -8.420   0.193  -0.139  -0.013   0.070  -8.778
 -0.044  -0.080   0.193  -8.318   0.039  -0.043  -0.078   0.185
 -0.106   0.006  -0.139   0.039  -8.502  -0.102   0.006  -0.134
 -8.624   0.090  -0.013  -0.043  -0.102  -8.938   0.087  -0.013
  0.090  -8.727   0.070  -0.078   0.006   0.087  -9.036   0.067
 -0.013   0.070  -8.778   0.185  -0.134  -0.013   0.067  -9.086
 -0.043  -0.078   0.185  -8.680   0.037  -0.041  -0.075   0.178
 -0.102   0.006  -0.134   0.037  -8.857  -0.098   0.006  -0.128
  0.009   0.002   0.000  -0.035  -0.027   0.009   0.002   0.000
  0.016   0.003   0.001  -0.064  -0.048   0.016   0.003   0.000
 -0.010  -0.005   0.001  -0.001   0.000  -0.010  -0.004   0.001
 -0.001  -0.002  -0.004  -0.011  -0.002  -0.001  -0.002  -0.004
 -0.004  -0.001   0.008  -0.009  -0.015  -0.003  -0.001   0.008
 -0.014  -0.007   0.001  -0.002   0.000  -0.013  -0.006   0.001
 -0.002  -0.003  -0.006  -0.015  -0.002  -0.002  -0.003  -0.006
 -0.005  -0.002   0.011  -0.011  -0.020  -0.005  -0.002   0.010
 total augmentation occupancy for first ion, spin component:           1
  4.949  -0.412  -0.079   0.132  -0.202  -2.543   0.567  -0.269   0.133  -0.201   0.008  -0.004   0.053   0.002   0.000   0.017
 -0.412   5.424   0.300  -0.120   0.255   0.567  -3.198   0.382  -0.285   0.396  -0.015   0.006   0.031  -0.000  -0.003   0.010
 -0.079   0.300   4.624   0.354   0.117  -0.268   0.381  -3.530   0.816  -1.265  -0.237   0.050   0.002   0.040  -0.026  -0.000
  0.132  -0.120   0.354   3.144  -1.289   0.131  -0.282   0.817  -2.605   1.011   1.404  -0.290   0.001   0.034  -0.005  -0.000
 -0.202   0.255   0.117  -1.289   3.507  -0.203   0.399  -1.264   1.010  -3.279   1.212  -0.249  -0.001  -0.019   0.022   0.000
 -2.543   0.567  -0.268   0.131  -0.203   2.087  -0.649   0.512  -0.301   0.466  -0.014   0.005  -0.073  -0.001  -0.002  -0.005
  0.567  -3.198   0.381  -0.282   0.399  -0.649   2.837  -0.832   0.558  -0.838   0.025  -0.008  -0.042   0.002   0.004  -0.003
 -0.269   0.382  -3.530   0.817  -1.264   0.512  -0.832   3.952  -1.574   2.015   0.238  -0.061  -0.000  -0.043   0.053   0.000
  0.133  -0.285   0.816  -2.605   1.010  -0.301   0.558  -1.574   3.362  -0.851  -1.396   0.352  -0.000  -0.108  -0.102   0.000
 -0.201   0.396  -1.265   1.011  -3.279   0.466  -0.838   2.015  -0.851   4.246  -1.200   0.302   0.000  -0.029  -0.123  -0.000
  0.008  -0.015  -0.237   1.404   1.212  -0.014   0.025   0.238  -1.396  -1.200   2.585  -0.491   0.000  -0.084  -0.145  -0.000
 -0.004   0.006   0.050  -0.290  -0.249   0.005  -0.008  -0.061   0.352   0.302  -0.491   0.119  -0.000   0.002   0.003   0.000
  0.053   0.031   0.002   0.001  -0.001  -0.073  -0.042  -0.000  -0.000   0.000   0.000  -0.000   0.497   0.002  -0.001  -0.084
  0.002  -0.000   0.040   0.034  -0.019  -0.001   0.002  -0.043  -0.108  -0.029  -0.084   0.002   0.002   0.404  -0.164  -0.001
  0.000  -0.003  -0.026  -0.005   0.022  -0.002   0.004   0.053  -0.102  -0.123  -0.145   0.003  -0.001  -0.164   0.214   0.000
  0.017   0.010  -0.000  -0.000   0.000  -0.005  -0.003   0.000   0.000  -0.000  -0.000   0.000  -0.084  -0.001   0.000   0.017
 -0.000  -0.000   0.013   0.007  -0.009   0.000   0.000  -0.005   0.006   0.009   0.007  -0.000  -0.001  -0.067   0.030   0.000
  0.000  -0.000  -0.007  -0.008   0.001  -0.000  -0.000  -0.000   0.016   0.011   0.011  -0.000   0.000   0.030  -0.032  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.013   0.007   0.092  -0.640  -0.571   0.006  -0.005  -0.055   0.387   0.349  -0.040  -0.024  -0.000  -0.028  -0.048  -0.000
  0.007   0.013   0.060  -0.365  -0.334  -0.001  -0.005  -0.034   0.222   0.203  -0.023  -0.014   0.000  -0.016  -0.028   0.001
  0.092   0.060  -0.162   0.343   0.365  -0.041  -0.030   0.084  -0.220  -0.211   0.024   0.014   0.002   0.014   0.030   0.000
 -0.640  -0.365   0.343   0.529  -0.017   0.286   0.161  -0.141  -0.278  -0.027   0.016   0.010  -0.017   0.022   0.013  -0.002
 -0.571  -0.334   0.365  -0.017  -0.367   0.251   0.149  -0.173   0.044   0.193  -0.014  -0.008  -0.015  -0.001  -0.021  -0.002
  0.006  -0.001  -0.041   0.286   0.251  -0.002   0.001   0.025  -0.165  -0.145   0.020   0.010   0.000   0.012   0.020   0.000
 -0.005  -0.005  -0.030   0.161   0.149   0.001   0.002   0.015  -0.094  -0.084   0.012   0.006  -0.000   0.006   0.012  -0.000
 -0.055  -0.034   0.084  -0.141  -0.173   0.025   0.015  -0.039   0.088   0.094  -0.012  -0.006  -0.001  -0.005  -0.013  -0.000
  0.387   0.222  -0.220  -0.278   0.044  -0.165  -0.094   0.088   0.134  -0.003  -0.008  -0.004   0.009  -0.011  -0.004   0.001
  0.349   0.203  -0.211  -0.027   0.193  -0.145  -0.084   0.094  -0.003  -0.096   0.007   0.004   0.009  -0.000   0.010   0.001
 -0.040  -0.023   0.024   0.016  -0.014   0.020   0.012  -0.012  -0.008   0.007  -0.000  -0.000  -0.004   0.002  -0.001  -0.000
 -0.024  -0.014   0.014   0.010  -0.008   0.010   0.006  -0.006  -0.004   0.004  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.002  -0.017  -0.015   0.000  -0.000  -0.001   0.009   0.009  -0.004   0.000  -0.000  -0.001  -0.002  -0.000
 -0.028  -0.016   0.014   0.022  -0.001   0.012   0.006  -0.005  -0.011  -0.000   0.002  -0.000  -0.001   0.001   0.001   0.000
 -0.048  -0.028   0.030   0.013  -0.021   0.020   0.012  -0.013  -0.004   0.010  -0.001   0.000  -0.002   0.001  -0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.002   0.000  -0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.001   0.002   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.002   0.002   0.001  -0.002   0.001   0.000  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.416   0.524   7.395   8.335
  2        0.416   0.524   7.395   8.335
  3        0.416   0.524   7.395   8.335
  4        0.416   0.524   7.395   8.335
  5        0.416   0.524   7.395   8.335
  6        0.416   0.524   7.395   8.335
  7        0.416   0.524   7.395   8.335
  8        0.416   0.524   7.395   8.335
  9        0.416   0.524   7.395   8.335
 10        0.416   0.524   7.395   8.335
 11        0.416   0.524   7.395   8.335
 12        0.416   0.524   7.395   8.335
 13        0.636   0.049   0.000   0.685
 14        0.637   0.049   0.000   0.685
 15        0.637   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.637   0.049   0.000   0.685
 18        0.637   0.049   0.000   0.685
 19        0.637   0.049   0.000   0.685
 20        0.637   0.049   0.000   0.685
 21        0.637   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.685
 25        0.637   0.049   0.000   0.685
 26        0.637   0.049   0.000   0.685
 27        0.637   0.049   0.000   0.685
 28        0.637   0.049   0.000   0.685
 29        0.637   0.049   0.000   0.685
 30        0.637   0.049   0.000   0.685
 31        0.637   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.637   0.049   0.000   0.685
 34        0.637   0.049   0.000   0.685
 35        0.637   0.049   0.000   0.685
 36        0.637   0.049   0.000   0.685
 37        0.863   1.706   0.000   2.569
 38        0.863   1.706   0.000   2.569
 39        0.863   1.706   0.000   2.569
 40        0.863   1.706   0.000   2.569
 41        0.863   1.707   0.000   2.570
 42        0.863   1.707   0.000   2.570
 43        0.863   1.706   0.000   2.569
 44        0.863   1.706   0.000   2.569
 45        0.863   1.706   0.000   2.569
 46        0.863   1.706   0.000   2.569
 47        0.863   1.706   0.000   2.570
 48        0.863   1.706   0.000   2.569
 49        0.863   1.706   0.000   2.569
 50        0.863   1.706   0.000   2.569
 51        0.863   1.706   0.000   2.570
 52        0.863   1.706   0.000   2.569
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.863   1.706   0.000   2.569
 56        0.863   1.706   0.000   2.569
 57        0.863   1.707   0.000   2.570
 58        0.863   1.707   0.000   2.570
 59        0.863   1.707   0.000   2.570
 60        0.863   1.707   0.000   2.570
 61        0.865   1.785   0.000   2.651
 62        0.865   1.785   0.000   2.651
 63        0.865   1.785   0.000   2.651
 64        0.865   1.785   0.000   2.651
 65        0.866   1.786   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.865   1.786   0.000   2.651
 68        0.865   1.786   0.000   2.651
 69        0.865   1.786   0.000   2.651
 70        0.865   1.786   0.000   2.651
 71        0.865   1.786   0.000   2.651
 72        0.865   1.786   0.000   2.651
 73        0.865   1.786   0.000   2.651
 74        0.865   1.786   0.000   2.651
 75        0.865   1.786   0.000   2.651
 76        0.865   1.786   0.000   2.651
 77        0.865   1.785   0.000   2.651
 78        0.865   1.785   0.000   2.651
 79        0.865   1.785   0.000   2.651
 80        0.865   1.785   0.000   2.651
 81        0.865   1.786   0.000   2.651
 82        0.865   1.786   0.000   2.651
 83        0.865   1.786   0.000   2.651
 84        0.865   1.786   0.000   2.651
 85        0.875   1.762   0.000   2.637
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.636
 88        0.875   1.762   0.000   2.637
 89        0.875   1.762   0.000   2.637
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.875   1.762   0.000   2.637
 93        0.875   1.762   0.000   2.637
 94        0.875   1.762   0.000   2.637
 95        0.875   1.762   0.000   2.637
 96        0.875   1.762   0.000   2.636
 97        0.875   1.762   0.000   2.637
 98        0.875   1.762   0.000   2.637
 99        0.875   1.762   0.000   2.637
100        0.875   1.762   0.000   2.637
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.636
103        0.875   1.762   0.000   2.636
104        0.875   1.762   0.000   2.636
105        0.875   1.762   0.000   2.636
106        0.875   1.762   0.000   2.636
107        0.875   1.762   0.000   2.637
108        0.875   1.762   0.000   2.637
109        1.575   3.549   0.000   5.124
110        1.575   3.549   0.000   5.124
111        1.575   3.549   0.000   5.124
112        1.575   3.549   0.000   5.124
113        1.575   3.549   0.000   5.124
114        1.575   3.549   0.000   5.124
115        1.575   3.549   0.000   5.124
116        1.575   3.549   0.000   5.124
117        1.575   3.549   0.000   5.124
118        1.575   3.549   0.000   5.124
119        1.575   3.549   0.000   5.124
120        1.575   3.549   0.000   5.124
121        1.575   3.549   0.000   5.124
122        1.575   3.549   0.000   5.124
123        1.575   3.549   0.000   5.124
124        1.575   3.549   0.000   5.124
125        1.575   3.549   0.000   5.124
126        1.575   3.549   0.000   5.124
127        1.575   3.549   0.000   5.124
128        1.575   3.549   0.000   5.124
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.549   0.000   5.124
132        1.575   3.549   0.000   5.124
133        1.575   3.549   0.000   5.124
134        1.575   3.549   0.000   5.124
135        1.575   3.549   0.000   5.124
136        1.575   3.549   0.000   5.124
137        1.575   3.549   0.000   5.124
138        1.575   3.549   0.000   5.124
139        1.575   3.549   0.000   5.124
140        1.575   3.549   0.000   5.124
141        1.575   3.549   0.000   5.124
142        1.575   3.549   0.000   5.124
143        1.575   3.549   0.000   5.124
144        1.575   3.549   0.000   5.124
145        1.575   3.549   0.000   5.124
146        1.575   3.549   0.000   5.124
147        1.575   3.549   0.000   5.124
148        1.575   3.549   0.000   5.124
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.549   0.000   5.124
152        1.575   3.549   0.000   5.124
153        1.575   3.549   0.000   5.124
154        1.575   3.549   0.000   5.124
155        1.575   3.549   0.000   5.124
156        1.575   3.549   0.000   5.124
------------------------------------------------
tot      158.350 303.907  88.735 550.993
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000  -0.000  -0.000
  2        0.000  -0.000   0.000   0.000
  3       -0.000   0.000  -0.000  -0.000
  4        0.000  -0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6       -0.000   0.000  -0.000  -0.000
  7        0.000  -0.000   0.000   0.000
  8       -0.000   0.000  -0.000  -0.000
  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  -0.000   0.000  -0.001
 38        0.000   0.000   0.000   0.001
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.001
 42        0.000   0.000   0.000   0.001
 43       -0.000  -0.000   0.000  -0.001
 44        0.000   0.000   0.000   0.001
 45       -0.000  -0.000   0.000  -0.001
 46        0.000   0.000   0.000   0.001
 47       -0.000  -0.000   0.000  -0.001
 48        0.000   0.000   0.000   0.001
 49        0.000   0.000   0.000   0.001
 50       -0.000  -0.000   0.000  -0.001
 51       -0.000  -0.000   0.000  -0.001
 52        0.000   0.000   0.000   0.001
 53        0.000   0.000   0.000   0.001
 54       -0.000  -0.000   0.000  -0.001
 55        0.000   0.000   0.000   0.001
 56       -0.000  -0.000   0.000  -0.001
 57        0.000   0.000   0.000   0.001
 58       -0.000  -0.000   0.000  -0.001
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.000   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       -0.000   0.000   0.000   0.000
 66        0.000  -0.000   0.000  -0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000  -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        0.000  -0.000   0.000  -0.000
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98        0.000  -0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100       -0.000   0.000   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   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.006   0.000   0.006
110        0.000  -0.006   0.000  -0.006
111       -0.000   0.006   0.000   0.006
112        0.000  -0.006   0.000  -0.006
113        0.000  -0.006   0.000  -0.006
114       -0.000   0.006   0.000   0.006
115       -0.000   0.007   0.000   0.006
116        0.000  -0.007   0.000  -0.006
117       -0.000   0.006   0.000   0.006
118        0.000  -0.006   0.000  -0.006
119       -0.000   0.007   0.000   0.006
120        0.000  -0.007   0.000  -0.006
121        0.000  -0.006   0.000  -0.006
122       -0.000   0.007   0.000   0.006
123        0.000  -0.006   0.000  -0.006
124       -0.000   0.006   0.000   0.006
125       -0.000   0.006   0.000   0.006
126        0.000  -0.006   0.000  -0.006
127       -0.000   0.006   0.000   0.006
128        0.000  -0.006   0.000  -0.006
129       -0.000   0.006   0.000   0.006
130        0.000  -0.006   0.000  -0.006
131        0.000  -0.006   0.000  -0.006
132       -0.000   0.006   0.000   0.006
133        0.000  -0.006   0.000  -0.006
134       -0.000   0.006   0.000   0.006
135        0.000  -0.006   0.000  -0.006
136       -0.000   0.006   0.000   0.006
137        0.000  -0.006   0.000  -0.006
138       -0.000   0.006   0.000   0.006
139       -0.000   0.007   0.000   0.006
140        0.000  -0.007   0.000  -0.006
141       -0.000   0.006   0.000   0.006
142        0.000  -0.006   0.000  -0.006
143        0.000  -0.006   0.000  -0.006
144       -0.000   0.006   0.000   0.006
145        0.000  -0.006   0.000  -0.006
146       -0.000   0.006   0.000   0.006
147        0.000  -0.006   0.000  -0.006
148       -0.000   0.006   0.000   0.006
149        0.000  -0.007   0.000  -0.006
150       -0.000   0.007   0.000   0.006
151       -0.000   0.006   0.000   0.006
152        0.000  -0.006   0.000  -0.006
153       -0.000   0.006   0.000   0.006
154        0.000  -0.006   0.000  -0.006
155        0.000  -0.006   0.000  -0.006
156       -0.000   0.006   0.000   0.006
------------------------------------------------
tot       -0.000   0.000  -0.000   0.000
 
    FORLOC:  cpu time    0.1575: real time    0.1575
    FORNL :  cpu time    5.8122: real time    5.8216
    STRESS:  cpu time    7.0975: real time    7.1084
    FORCOR:  cpu time    0.8382: real time    0.8406
    OFIELD:  cpu time    0.0020: real time    0.0020

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

         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)   -9.42249

 E6    (eV) :    -6.4738
 E8    (eV) :    -2.9486
 % E8        : 31.29
    FORVDW:  cpu time    1.2830: real time    1.5300

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   508.83266   508.83266   508.83266
  Ewald   10557.60520 10557.97277 10557.37996     1.14555     0.64859     0.46865
  Hartree 22998.54488 22998.84547 22998.38039     1.02130     0.66592     0.61149
  E(xc)   -3143.28218 -3143.29943 -3143.31486     0.02001    -0.01134    -0.01630
  Local  -43484.88762-43486.45891-43486.28414    -1.04472    -2.00700    -2.08382
  n-local -1543.82787 -1543.92230 -1543.99668     0.10054    -0.05987    -0.08429
  augment  2164.32842  2165.00853  2165.62441    -0.79690     0.48002     0.68162
  Kinetic 11948.26167 11948.65589 11948.98518    -0.44678     0.23176     0.33570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.22117    -5.22152    -5.22143    -0.00009     0.00007     0.00011
  -------------------------------------------------------------------------------------
  Total       0.35399     0.41317     0.38549    -0.00109    -0.05184    -0.08686
  in kB       0.12684     0.14805     0.13813    -0.00039    -0.01858    -0.03112
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4471.35
      direct lattice vectors                 reciprocal lattice vectors
   -16.014011161  0.000043671 -9.246101514    -0.031222843 -0.022076813 -0.054076630
   -16.014088010  0.000006231  9.246234676    -0.031222393 -0.022076594  0.054076281
   -10.676056959 15.098923202  0.000013868     0.000000103  0.066229961  0.000000134

  length of vectors
    18.491591242 18.491724378 18.492043534     0.066230910  0.066230341  0.066229961


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.568E+03 -.103E-01 -.328E+03   0.567E+03 0.985E-02 0.327E+03   0.167E+01 -.817E-04 0.966E+00
   0.568E+03 0.261E-01 0.328E+03   -.567E+03 -.256E-01 -.327E+03   -.167E+01 -.349E-04 -.966E+00
   -.189E+03 -.536E+03 0.328E+03   0.189E+03 0.535E+03 -.327E+03   0.556E+00 0.157E+01 -.964E+00
   0.189E+03 0.536E+03 -.328E+03   -.189E+03 -.535E+03 0.327E+03   -.556E+00 -.157E+01 0.964E+00
   -.190E+03 -.536E+03 -.328E+03   0.189E+03 0.535E+03 0.327E+03   0.558E+00 0.158E+01 0.966E+00
   0.190E+03 0.536E+03 0.328E+03   -.189E+03 -.535E+03 -.327E+03   -.558E+00 -.158E+01 -.966E+00
   -.137E-01 0.220E-01 -.656E+03   0.133E-01 -.224E-01 0.655E+03   -.659E-03 -.399E-03 0.193E+01
   -.202E-01 -.366E-02 0.656E+03   0.208E-01 0.382E-02 -.655E+03   0.487E-03 0.557E-03 -.193E+01
   -.568E+03 0.813E-01 0.328E+03   0.567E+03 -.810E-01 -.327E+03   0.167E+01 0.498E-03 -.963E+00
   0.568E+03 -.746E-01 -.328E+03   -.567E+03 0.745E-01 0.327E+03   -.167E+01 -.582E-03 0.964E+00
   -.379E+03 0.536E+03 0.159E-02   0.378E+03 -.535E+03 -.213E-02   0.111E+01 -.157E+01 0.230E-03
   0.379E+03 -.536E+03 0.203E-01   -.378E+03 0.535E+03 -.201E-01   -.111E+01 0.157E+01 -.148E-03
   -.483E+02 -.342E+02 -.649E+02   0.524E+02 0.371E+02 0.683E+02   -.408E+01 -.288E+01 -.336E+01
   0.483E+02 0.342E+02 0.649E+02   -.524E+02 -.371E+02 -.683E+02   0.408E+01 0.289E+01 0.336E+01
   0.858E+02 -.188E+02 -.288E-01   -.919E+02 0.187E+02 0.281E-01   0.602E+01 0.145E+00 0.416E-02
   -.858E+02 0.188E+02 0.253E-01   0.918E+02 -.187E+02 -.243E-01   -.602E+01 -.144E+00 -.473E-02
   0.109E+02 0.872E+02 -.254E-01   -.130E+02 -.928E+02 0.240E-01   0.214E+01 0.563E+01 0.481E-02
   -.109E+02 -.872E+02 0.250E-01   0.130E+02 0.928E+02 -.238E-01   -.214E+01 -.563E+01 -.476E-02
   -.483E+02 -.342E+02 0.649E+02   0.524E+02 0.371E+02 -.683E+02   -.408E+01 -.289E+01 0.336E+01
   0.483E+02 0.342E+02 -.649E+02   -.524E+02 -.371E+02 0.683E+02   0.408E+01 0.289E+01 -.336E+01
   -.320E+02 -.342E+02 -.743E+02   0.329E+02 0.371E+02 0.795E+02   -.868E+00 -.289E+01 -.521E+01
   0.320E+02 0.342E+02 0.743E+02   -.329E+02 -.371E+02 -.795E+02   0.868E+00 0.289E+01 0.521E+01
   -.429E+02 -.188E+02 -.743E+02   0.459E+02 0.187E+02 0.795E+02   -.301E+01 0.144E+00 -.521E+01
   0.429E+02 0.188E+02 0.743E+02   -.459E+02 -.187E+02 -.796E+02   0.301E+01 -.144E+00 0.521E+01
   0.804E+02 -.342E+02 -.943E+01   -.853E+02 0.371E+02 0.113E+02   0.495E+01 -.289E+01 -.186E+01
   -.804E+02 0.342E+02 0.943E+01   0.853E+02 -.371E+02 -.113E+02   -.495E+01 0.289E+01 0.186E+01
   -.320E+02 -.342E+02 0.743E+02   0.329E+02 0.371E+02 -.795E+02   -.867E+00 -.288E+01 0.522E+01
   0.320E+02 0.342E+02 -.743E+02   -.329E+02 -.371E+02 0.795E+02   0.867E+00 0.288E+01 -.522E+01
   -.544E+01 0.872E+02 0.941E+01   0.651E+01 -.928E+02 -.113E+02   -.107E+01 0.563E+01 0.186E+01
   0.543E+01 -.872E+02 -.941E+01   -.651E+01 0.928E+02 0.113E+02   0.107E+01 -.563E+01 -.186E+01
   0.804E+02 -.342E+02 0.942E+01   -.853E+02 0.371E+02 -.113E+02   0.495E+01 -.289E+01 0.186E+01
   -.804E+02 0.342E+02 -.942E+01   0.853E+02 -.371E+02 0.113E+02   -.495E+01 0.288E+01 -.186E+01
   -.429E+02 -.188E+02 0.743E+02   0.459E+02 0.187E+02 -.796E+02   -.301E+01 0.144E+00 0.522E+01
   0.429E+02 0.188E+02 -.743E+02   -.459E+02 -.187E+02 0.796E+02   0.301E+01 -.144E+00 -.522E+01
   -.544E+01 0.872E+02 -.942E+01   0.652E+01 -.928E+02 0.113E+02   -.107E+01 0.563E+01 -.185E+01
   0.544E+01 -.872E+02 0.942E+01   -.652E+01 0.928E+02 -.113E+02   0.107E+01 -.563E+01 0.185E+01
   0.128E+02 0.218E+03 -.222E+02   -.122E+02 -.223E+03 0.211E+02   -.645E+00 0.549E+01 0.112E+01
   -.128E+02 -.218E+03 0.222E+02   0.121E+02 0.223E+03 -.211E+02   0.646E+00 -.549E+01 -.112E+01
   -.983E+02 -.967E+02 0.170E+03   0.101E+03 0.973E+02 -.175E+03   -.280E+01 -.612E+00 0.486E+01
   0.983E+02 0.967E+02 -.170E+03   -.101E+03 -.974E+02 0.175E+03   0.281E+01 0.612E+00 -.486E+01
   -.124E+03 -.606E+02 -.170E+03   0.125E+03 0.630E+02 0.175E+03   -.150E+01 -.245E+01 -.486E+01
   0.124E+03 0.606E+02 0.170E+03   -.125E+03 -.630E+02 -.175E+03   0.150E+01 0.244E+01 0.486E+01
   0.209E+03 -.605E+02 0.220E+02   -.214E+03 0.630E+02 -.209E+02   0.496E+01 -.245E+01 -.113E+01
   -.209E+03 0.605E+02 -.220E+02   0.214E+03 -.629E+02 0.209E+02   -.496E+01 0.244E+01 0.113E+01
   -.124E+03 -.604E+02 0.170E+03   0.125E+03 0.629E+02 -.175E+03   -.151E+01 -.244E+01 0.486E+01
   0.124E+03 0.604E+02 -.170E+03   -.125E+03 -.629E+02 0.175E+03   0.151E+01 0.244E+01 -.486E+01
   0.197E+03 -.964E+02 -.186E-01   -.202E+03 0.971E+02 0.239E-01   0.560E+01 -.600E+00 -.246E-03
   -.197E+03 0.964E+02 0.235E-01   0.202E+03 -.971E+02 -.242E-01   -.561E+01 0.601E+00 0.878E-03
   0.128E+02 0.218E+03 0.220E+02   -.121E+02 -.223E+03 -.209E+02   -.651E+00 0.549E+01 -.113E+01
   -.128E+02 -.218E+03 -.220E+02   0.121E+02 0.223E+03 0.209E+02   0.651E+00 -.549E+01 0.113E+01
   -.254E+02 0.218E+03 -.114E-01   0.241E+02 -.223E+03 0.151E-01   0.131E+01 0.549E+01 -.727E-04
   0.254E+02 -.218E+03 0.145E-01   -.241E+02 0.223E+03 -.153E-01   -.131E+01 -.549E+01 0.605E-03
   0.209E+03 -.605E+02 -.222E+02   -.214E+03 0.629E+02 0.211E+02   0.496E+01 -.244E+01 0.112E+01
   -.209E+03 0.605E+02 0.222E+02   0.214E+03 -.630E+02 -.211E+02   -.496E+01 0.244E+01 -.112E+01
   -.856E+02 -.606E+02 -.192E+03   0.891E+02 0.630E+02 0.196E+03   -.345E+01 -.244E+01 -.373E+01
   0.856E+02 0.606E+02 0.192E+03   -.891E+02 -.631E+02 -.196E+03   0.345E+01 0.244E+01 0.373E+01
   -.983E+02 -.965E+02 -.170E+03   0.101E+03 0.971E+02 0.175E+03   -.280E+01 -.601E+00 -.486E+01
   0.983E+02 0.965E+02 0.170E+03   -.101E+03 -.971E+02 -.175E+03   0.280E+01 0.600E+00 0.486E+01
   -.856E+02 -.606E+02 0.192E+03   0.891E+02 0.630E+02 -.196E+03   -.346E+01 -.245E+01 0.373E+01
   0.856E+02 0.606E+02 -.192E+03   -.891E+02 -.630E+02 0.196E+03   0.346E+01 0.245E+01 -.373E+01
   0.424E+02 0.483E+02 -.734E+02   -.424E+02 -.491E+02 0.733E+02   -.248E-01 0.790E+00 0.319E-01
   -.423E+02 -.483E+02 0.734E+02   0.423E+02 0.491E+02 -.734E+02   0.178E-01 -.791E+00 -.364E-01
   -.859E+01 -.960E+02 0.150E+02   0.896E+01 0.962E+02 -.156E+02   -.387E+00 -.226E+00 0.657E+00
   0.864E+01 0.960E+02 -.149E+02   -.903E+01 -.962E+02 0.156E+02   0.377E+00 0.226E+00 -.663E+00
   -.933E+02 0.238E+02 -.150E+02   0.937E+02 -.235E+02 0.157E+02   -.342E+00 -.285E+00 -.664E+00
   0.933E+02 -.238E+02 0.150E+02   -.937E+02 0.235E+02 -.157E+02   0.342E+00 0.285E+00 0.663E+00
   0.596E+02 0.238E+02 0.733E+02   -.604E+02 -.235E+02 -.733E+02   0.741E+00 -.282E+00 -.340E-01
   -.596E+02 -.238E+02 -.733E+02   0.604E+02 0.235E+02 0.733E+02   -.742E+00 0.282E+00 0.339E-01
   -.934E+02 0.239E+02 0.150E+02   0.937E+02 -.236E+02 -.156E+02   -.340E+00 -.286E+00 0.657E+00
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 -----------------------------------------------------------------------------------------------
   -.176E-01 0.117E-01 0.154E-01   0.512E-12 -.341E-12 0.796E-12   0.180E-01 -.108E-01 -.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -28.40479      7.54956     -4.07195         0.004784     -0.000506      0.001834
    -14.29934      7.54939      4.07210        -0.004869      0.000428     -0.001925
    -23.70314      0.89977      4.07231         0.002480      0.005477     -0.004044
    -19.00106     14.19929     -4.07221        -0.002907     -0.006014      0.004373
    -23.70284      0.89963     -4.07200         0.001250      0.005865      0.002378
    -19.00142     14.19925      4.07211        -0.000919     -0.004906     -0.001888
    -21.35194      7.54957     -8.14426        -0.001248     -0.000899      0.007141
    -21.35220      7.54941      8.14430         0.001183      0.000770     -0.005093
    -28.40483      7.54930      4.07234         0.006180      0.000795     -0.004418
    -14.29918      7.54971     -4.07220        -0.007033     -0.000679      0.004500
    -26.05378     14.19932      0.00009         0.003444     -0.006143     -0.000299
    -16.65030      0.89951      0.00005        -0.003676      0.005878      0.000057
    -11.00937      3.53903      4.88774         0.006612      0.005541     -0.004424
    -31.69478     11.55994     -4.88751        -0.012250     -0.009311     -0.000242
    -13.16400      8.00131     -0.00097        -0.014380     -0.008749      0.003399
    -29.54003      7.09768      0.00113         0.005691      0.008716     -0.003795
     -7.52077      0.01987     -0.00104        -0.012985     -0.010706      0.003481
    -35.18350     15.07913      0.00116         0.013157      0.011109     -0.003511
    -11.01002      3.53858     -4.88743         0.012667      0.009688     -0.000735
    -31.69413     11.56044      4.88764        -0.014302     -0.010646      0.001823
     -6.27676      3.53876      2.15444        -0.006760      0.007114      0.009546
    -36.42748     11.56022     -2.15427         0.006506     -0.007777     -0.010739
     -9.43128      8.00131      2.15443         0.000367     -0.008663      0.005685
    -33.27279      7.09770     -2.15423        -0.004108      0.008776     -0.011360
    -14.74203      3.53889     -2.73264        -0.008042      0.008954      0.011429
    -27.96210     11.56011      2.73289         0.007062     -0.008492     -0.011104
     -6.27687      3.53808     -2.15529        -0.004871      0.012380     -0.012020
    -36.42738     11.56092      2.15545         0.005045     -0.011993      0.011365
    -12.25372      0.02023      2.73273         0.006237     -0.007551     -0.010336
    -30.45041     15.07870     -2.73259        -0.006589      0.007553      0.010091
    -14.74189      3.53895      2.73263        -0.006674      0.009832     -0.010736
    -27.96223     11.55994     -2.73254         0.002346     -0.007690      0.008922
     -9.43201      8.00140     -2.15511         0.008779     -0.008688     -0.013330
    -33.27210      7.09760      2.15528        -0.009184      0.008657      0.012911
    -12.25381      0.02005     -2.73277         0.004941     -0.007825      0.010759
    -30.45030     15.07895      2.73299        -0.005270      0.008358     -0.011103
    -13.10977      5.10821      4.21573         0.000371     -0.016693     -0.003608
    -29.59439      9.99073     -4.21557        -0.004171      0.016258      0.000960
    -12.11561      7.92010      2.49355         0.000887      0.001363     -0.000998
    -30.58851      7.17888     -2.49338        -0.000747     -0.001239      0.000250
     -7.24791      1.03546     -2.49388         0.007619      0.003922      0.011321
    -35.45634     14.06359      2.49400        -0.007754     -0.004064     -0.010929
    -10.23104      1.03535     -4.21623        -0.003030     -0.000498     -0.003823
    -32.47314     14.06370      4.21639         0.003914      0.001563      0.002585
     -7.24788      1.03538      2.49348         0.001549      0.000385     -0.000948
    -35.45639     14.06358     -2.49334        -0.002493     -0.002815     -0.000382
     -7.79635      7.92005     -0.00025        -0.015566      0.004659      0.005055
    -34.90776      7.17893      0.00030         0.015349     -0.004442      0.000228
    -13.11046      5.10756     -4.21612         0.000636     -0.001541     -0.003354
    -29.59363      9.99146      4.21632         0.001136      0.001433      0.002295
     -5.80781      5.10741     -0.00024         0.003407     -0.000664      0.003609
    -36.89638      9.99158      0.00032        -0.003543      0.000352     -0.000245
    -10.23031      1.03580      4.21579        -0.013582      0.006480     -0.002461
    -32.47392     14.06309     -4.21564         0.013485     -0.006140      0.002154
    -14.54981      1.03567      1.72216         0.007770      0.002492      0.010300
    -28.15430     14.06321     -1.72204        -0.004803     -0.007375     -0.010709
    -12.11563      7.92022     -2.49398         0.009009      0.004175      0.011691
    -30.58844      7.17881      2.49413        -0.003256     -0.004175     -0.014456
    -14.55005      1.03546     -1.72254         0.003455     -0.001033     -0.005585
    -28.15406     14.06345      1.72273        -0.001055     -0.000857      0.004705
    -12.91176      3.67759      3.87298        -0.008718     -0.017037     -0.015659
    -29.79224     11.42135     -3.87274        -0.011914      0.016039      0.003213
    -11.37509      8.02349      1.21123        -0.006727     -0.003510     -0.021046
    -31.32878      7.07552     -1.21093        -0.019877      0.003619      0.006070
     -6.90367      1.69900     -1.21145        -0.001537      0.006789      0.007220
    -35.80059     13.40002      1.21161         0.001737     -0.006324     -0.008861
    -11.51340      1.69901     -3.87286        -0.015535      0.011091      0.008452
    -31.19073     13.40001      3.87305         0.012852     -0.011229     -0.007499
     -6.90372      1.69894      1.21121        -0.002133      0.002318     -0.019646
    -35.80056     13.40008     -1.21104         0.001359     -0.005241      0.017436
     -9.27696      8.02337     -0.00012        -0.023774     -0.002071     -0.013828
    -33.42707      7.07565      0.00037         0.016256      0.002100      0.002320
    -12.91216      3.67727     -3.87275        -0.001797     -0.014709      0.009959
    -29.79192     11.42175      3.87296        -0.004484      0.015079     -0.007001
     -6.20436      3.67703     -0.00014        -0.006616     -0.011976     -0.011251
    -36.49988     11.42198      0.00035         0.006467      0.011148      0.005732
    -11.51308      1.69943      3.87301        -0.017546      0.001289     -0.013416
    -31.19103     13.39960     -3.87277         0.009125     -0.011784      0.004366
    -13.61126      1.69935      2.66144         0.007231      0.010166      0.005660
    -29.09277     13.39952     -2.66131        -0.017290     -0.005030     -0.009501
    -11.37517      8.02345     -1.21158         0.005344     -0.002480      0.011830
    -31.32876      7.07557      1.21172        -0.022629      0.002479     -0.009336
    -13.61142      1.69915     -2.66145         0.006430      0.012047     -0.005653
    -29.09267     13.39982      2.66167        -0.009772     -0.009439      0.005953
    -11.74664      3.01789      4.28016         0.017084      0.009131      0.007683
    -30.95769     12.08100     -4.28011        -0.000047     -0.003544      0.004276
    -12.07634      8.02644     -0.00034         0.001208     -0.004045      0.007413
    -30.62797      7.07260      0.00042         0.022732      0.003886      0.001114
     -7.13454      1.03696     -0.00030        -0.005791     -0.003168      0.005954
    -35.56972     14.06205      0.00043         0.005508      0.002979     -0.004391
    -11.74699      3.01757     -4.27984         0.013243      0.005664     -0.005147
    -30.95724     12.08144      4.28007        -0.006796     -0.005992      0.002128
     -6.43446      3.01743      1.21249        -0.001104      0.008514      0.013245
    -36.26981     12.08154     -1.21236         0.001807     -0.006178     -0.009607
     -9.97565      8.02642      1.21246         0.013205     -0.004391      0.018413
    -32.72863      7.07260     -1.21239         0.007096      0.004124     -0.007794
    -13.84748      3.01774     -3.06707        -0.000751      0.003280      0.004131
    -28.85669     12.08127      3.06732         0.004683     -0.004122     -0.005865
     -6.43437      3.01744     -1.21311        -0.002070      0.007684      0.001505
    -36.26987     12.08157      1.21325         0.002048     -0.007407      0.001448
    -12.44685      1.03741      3.06724         0.010613     -0.003888     -0.001005
    -30.25739     14.06152     -3.06717         0.001924      0.004528      0.008540
    -13.84730      3.01791      3.06719         0.005489      0.007299      0.000463
    -28.85698     12.08100     -3.06718         0.009818     -0.006399      0.009004
     -9.97564      8.02648     -1.21310         0.007137     -0.005268      0.003002
    -32.72857      7.07253      1.21321         0.007739      0.005321      0.004248
    -12.44701      1.03726     -3.06717         0.006001     -0.011720      0.006035
    -30.25716     14.06174      3.06736        -0.002156      0.010507     -0.007079
    -28.21272      5.69332     -4.34230         0.002718      0.006945      0.003796
    -14.49151      9.40559      4.34240         0.000582     -0.003621     -0.001068
    -29.30797      7.24148     -2.44548         0.005673      0.000743      0.002738
    -13.39618      7.85748      2.44563        -0.003034     -0.000576     -0.003958
    -24.29520      0.15126      2.44612         0.003959      0.011921     -0.003385
    -18.40902     14.94778     -2.44598        -0.003982     -0.012307      0.002626
    -25.39002      1.69881      4.34103         0.004502      0.000640     -0.001948
    -17.31415     13.40022     -4.34092        -0.005702     -0.000704      0.002401
    -23.09353      1.69900     -5.66759         0.000889      0.004763      0.004719
    -19.61079     13.39997      5.66768        -0.000963     -0.004406     -0.002068
    -23.21190      7.85823     -8.11317         0.008206      0.000866     -0.001633
    -19.49226      7.24091      8.11329        -0.005840     -0.001304      0.000858
    -14.16216      5.69303     -3.77214        -0.006007      0.000059      0.002655
    -28.54192      9.40597      3.77232         0.005175      0.000965     -0.002489
    -21.02360      9.40629     -8.11308        -0.000275     -0.000874      0.011435
    -21.68043      5.69270      8.11321         0.000118     -0.000592     -0.012411
    -21.99878      0.15053     -3.77067        -0.005310      0.006178      0.000810
    -20.70541     14.94838      3.77074         0.003820     -0.004942     -0.000748
    -27.13022     13.39966     -1.32578         0.003793      0.001546      0.001514
    -15.57392      1.69911      1.32595        -0.004561     -0.000305     -0.001608
    -15.25626      7.24092     -5.66732        -0.004489     -0.000231      0.010680
    -27.44776      7.85811      5.66742         0.002747      0.000317     -0.007937
    -24.94198     14.94772     -1.32637         0.003508     -0.009292      0.001637
    -17.76211      0.15113      1.32644        -0.004350      0.010120     -0.001517
    -27.44795      7.85760     -5.66746         0.005646     -0.000595      0.002740
    -15.25619      7.24139      5.66759        -0.005228      0.000094      0.000692
    -28.54296      9.40578     -3.77054         0.005269     -0.008025      0.000736
    -14.16126      5.69319      3.77065        -0.002050      0.005052      0.000346
    -19.61110     13.40012     -5.66738        -0.002687     -0.007937      0.010191
    -23.09320      1.69893      5.66749         0.003229      0.008136     -0.009369
    -20.70598     14.94747     -3.77223         0.002397     -0.003456      0.000680
    -21.99823      0.15160      3.77237        -0.001408      0.001771     -0.000336
    -21.68046      5.69290     -8.11354         0.000545     -0.001728      0.010341
    -21.02386      9.40606      8.11367        -0.000027      0.003780     -0.010940
    -25.38889      1.69965     -4.34223         0.005784      0.000614      0.003082
    -17.31541     13.39923      4.34241        -0.002704     -0.000469     -0.001583
    -15.57421      1.69861     -1.32624        -0.007867      0.008046      0.000275
    -27.12985     13.40026      1.32647         0.006262     -0.006885      0.000188
    -24.29441      0.15099     -2.44539         0.004780      0.008371      0.000412
    -18.40981     14.94789      2.44555        -0.003397     -0.005578     -0.001482
    -19.49193      7.24081     -8.11273        -0.011575     -0.000003     -0.000004
    -23.21216      7.85801      8.11285         0.010036      0.000256     -0.001893
    -29.30790      7.24062      2.44609         0.006309     -0.001148      0.000205
    -13.39610      7.85841     -2.44594        -0.008908      0.000892     -0.000286
    -17.76265      0.15090     -1.32593         0.001800      0.006557      0.003199
    -24.94136     14.94793      1.32601        -0.002986     -0.002918     -0.002347
    -28.21400      5.69265      4.34123         0.005416      0.002433     -0.004077
    -14.49007      9.40638     -4.34104        -0.006136     -0.003490      0.004667
 -----------------------------------------------------------------------------------
    total drift:                                0.000431      0.000956      0.003893


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1160.37661334 eV

  energy  without entropy=    -1160.37661334  energy(sigma->0) =    -1160.37661334
 


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


    POTLOK:  cpu time    0.8461: real time    0.8475


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


 stress matrix after NEB project (eV)
      0.35399     -0.00109     -0.08686
     -0.00109      0.41317     -0.05184
     -0.08686     -0.05184      0.38549
  FORCES: max atom, RMS     0.027581    0.012660
  FORCE total and by dimension    0.158122    0.023774
  Stress total and by dimension    0.681970    0.413170
 writing wavefunctions
     LOOP+:  cpu time   87.1271: real time   88.3303
    4ORBIT:  cpu time    0.0001: real time    0.0006
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.416   0.524   7.395   8.335
  2        0.416   0.524   7.395   8.335
  3        0.416   0.524   7.395   8.335
  4        0.416   0.524   7.395   8.335
  5        0.416   0.524   7.395   8.335
  6        0.416   0.524   7.395   8.335
  7        0.416   0.524   7.395   8.335
  8        0.416   0.524   7.395   8.335
  9        0.416   0.524   7.395   8.335
 10        0.416   0.524   7.395   8.335
 11        0.416   0.524   7.395   8.335
 12        0.416   0.524   7.395   8.335
 13        0.636   0.049   0.000   0.685
 14        0.637   0.049   0.000   0.685
 15        0.637   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.637   0.049   0.000   0.685
 18        0.637   0.049   0.000   0.685
 19        0.637   0.049   0.000   0.685
 20        0.637   0.049   0.000   0.685
 21        0.637   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.685
 25        0.637   0.049   0.000   0.685
 26        0.637   0.049   0.000   0.685
 27        0.637   0.049   0.000   0.685
 28        0.637   0.049   0.000   0.685
 29        0.637   0.049   0.000   0.685
 30        0.637   0.049   0.000   0.685
 31        0.637   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.637   0.049   0.000   0.685
 34        0.637   0.049   0.000   0.685
 35        0.637   0.049   0.000   0.685
 36        0.637   0.049   0.000   0.685
 37        0.863   1.706   0.000   2.569
 38        0.863   1.706   0.000   2.569
 39        0.863   1.706   0.000   2.569
 40        0.863   1.706   0.000   2.569
 41        0.863   1.707   0.000   2.570
 42        0.863   1.707   0.000   2.570
 43        0.863   1.706   0.000   2.569
 44        0.863   1.706   0.000   2.569
 45        0.863   1.706   0.000   2.569
 46        0.863   1.706   0.000   2.569
 47        0.863   1.706   0.000   2.570
 48        0.863   1.706   0.000   2.569
 49        0.863   1.706   0.000   2.569
 50        0.863   1.706   0.000   2.569
 51        0.863   1.706   0.000   2.570
 52        0.863   1.706   0.000   2.569
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.863   1.706   0.000   2.569
 56        0.863   1.706   0.000   2.569
 57        0.863   1.707   0.000   2.570
 58        0.863   1.707   0.000   2.570
 59        0.863   1.707   0.000   2.570
 60        0.863   1.707   0.000   2.570
 61        0.865   1.785   0.000   2.651
 62        0.865   1.785   0.000   2.651
 63        0.865   1.785   0.000   2.651
 64        0.865   1.785   0.000   2.651
 65        0.866   1.786   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.865   1.786   0.000   2.651
 68        0.865   1.786   0.000   2.651
 69        0.865   1.786   0.000   2.651
 70        0.865   1.786   0.000   2.651
 71        0.865   1.786   0.000   2.651
 72        0.865   1.786   0.000   2.651
 73        0.865   1.786   0.000   2.651
 74        0.865   1.786   0.000   2.651
 75        0.865   1.786   0.000   2.651
 76        0.865   1.786   0.000   2.651
 77        0.865   1.785   0.000   2.651
 78        0.865   1.785   0.000   2.651
 79        0.865   1.785   0.000   2.651
 80        0.865   1.785   0.000   2.651
 81        0.865   1.786   0.000   2.651
 82        0.865   1.786   0.000   2.651
 83        0.865   1.786   0.000   2.651
 84        0.865   1.786   0.000   2.651
 85        0.875   1.762   0.000   2.637
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.636
 88        0.875   1.762   0.000   2.637
 89        0.875   1.762   0.000   2.637
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.875   1.762   0.000   2.637
 93        0.875   1.762   0.000   2.637
 94        0.875   1.762   0.000   2.637
 95        0.875   1.762   0.000   2.637
 96        0.875   1.762   0.000   2.636
 97        0.875   1.762   0.000   2.637
 98        0.875   1.762   0.000   2.637
 99        0.875   1.762   0.000   2.637
100        0.875   1.762   0.000   2.637
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.636
103        0.875   1.762   0.000   2.636
104        0.875   1.762   0.000   2.636
105        0.875   1.762   0.000   2.636
106        0.875   1.762   0.000   2.636
107        0.875   1.762   0.000   2.637
108        0.875   1.762   0.000   2.637
109        1.575   3.549   0.000   5.124
110        1.575   3.549   0.000   5.124
111        1.575   3.549   0.000   5.124
112        1.575   3.549   0.000   5.124
113        1.575   3.549   0.000   5.124
114        1.575   3.549   0.000   5.124
115        1.575   3.549   0.000   5.124
116        1.575   3.549   0.000   5.124
117        1.575   3.549   0.000   5.124
118        1.575   3.549   0.000   5.124
119        1.575   3.549   0.000   5.124
120        1.575   3.549   0.000   5.124
121        1.575   3.549   0.000   5.124
122        1.575   3.549   0.000   5.124
123        1.575   3.549   0.000   5.124
124        1.575   3.549   0.000   5.124
125        1.575   3.549   0.000   5.124
126        1.575   3.549   0.000   5.124
127        1.575   3.549   0.000   5.124
128        1.575   3.549   0.000   5.124
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.549   0.000   5.124
132        1.575   3.549   0.000   5.124
133        1.575   3.549   0.000   5.124
134        1.575   3.549   0.000   5.124
135        1.575   3.549   0.000   5.124
136        1.575   3.549   0.000   5.124
137        1.575   3.549   0.000   5.124
138        1.575   3.549   0.000   5.124
139        1.575   3.549   0.000   5.124
140        1.575   3.549   0.000   5.124
141        1.575   3.549   0.000   5.124
142        1.575   3.549   0.000   5.124
143        1.575   3.549   0.000   5.124
144        1.575   3.549   0.000   5.124
145        1.575   3.549   0.000   5.124
146        1.575   3.549   0.000   5.124
147        1.575   3.549   0.000   5.124
148        1.575   3.549   0.000   5.124
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.549   0.000   5.124
152        1.575   3.549   0.000   5.124
153        1.575   3.549   0.000   5.124
154        1.575   3.549   0.000   5.124
155        1.575   3.549   0.000   5.124
156        1.575   3.549   0.000   5.124
------------------------------------------------
tot      158.350 303.907  88.735 550.993
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000  -0.000  -0.000
  2        0.000  -0.000   0.000   0.000
  3       -0.000   0.000  -0.000  -0.000
  4        0.000  -0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6       -0.000   0.000  -0.000  -0.000
  7        0.000  -0.000   0.000   0.000
  8       -0.000   0.000  -0.000  -0.000
  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  -0.000   0.000  -0.001
 38        0.000   0.000   0.000   0.001
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.001
 42        0.000   0.000   0.000   0.001
 43       -0.000  -0.000   0.000  -0.001
 44        0.000   0.000   0.000   0.001
 45       -0.000  -0.000   0.000  -0.001
 46        0.000   0.000   0.000   0.001
 47       -0.000  -0.000   0.000  -0.001
 48        0.000   0.000   0.000   0.001
 49        0.000   0.000   0.000   0.001
 50       -0.000  -0.000   0.000  -0.001
 51       -0.000  -0.000   0.000  -0.001
 52        0.000   0.000   0.000   0.001
 53        0.000   0.000   0.000   0.001
 54       -0.000  -0.000   0.000  -0.001
 55        0.000   0.000   0.000   0.001
 56       -0.000  -0.000   0.000  -0.001
 57        0.000   0.000   0.000   0.001
 58       -0.000  -0.000   0.000  -0.001
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.000   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       -0.000   0.000   0.000   0.000
 66        0.000  -0.000   0.000  -0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000  -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        0.000  -0.000   0.000  -0.000
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98        0.000  -0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100       -0.000   0.000   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   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.006   0.000   0.006
110        0.000  -0.006   0.000  -0.006
111       -0.000   0.006   0.000   0.006
112        0.000  -0.006   0.000  -0.006
113        0.000  -0.006   0.000  -0.006
114       -0.000   0.006   0.000   0.006
115       -0.000   0.007   0.000   0.006
116        0.000  -0.007   0.000  -0.006
117       -0.000   0.006   0.000   0.006
118        0.000  -0.006   0.000  -0.006
119       -0.000   0.007   0.000   0.006
120        0.000  -0.007   0.000  -0.006
121        0.000  -0.006   0.000  -0.006
122       -0.000   0.007   0.000   0.006
123        0.000  -0.006   0.000  -0.006
124       -0.000   0.006   0.000   0.006
125       -0.000   0.006   0.000   0.006
126        0.000  -0.006   0.000  -0.006
127       -0.000   0.006   0.000   0.006
128        0.000  -0.006   0.000  -0.006
129       -0.000   0.006   0.000   0.006
130        0.000  -0.006   0.000  -0.006
131        0.000  -0.006   0.000  -0.006
132       -0.000   0.006   0.000   0.006
133        0.000  -0.006   0.000  -0.006
134       -0.000   0.006   0.000   0.006
135        0.000  -0.006   0.000  -0.006
136       -0.000   0.006   0.000   0.006
137        0.000  -0.006   0.000  -0.006
138       -0.000   0.006   0.000   0.006
139       -0.000   0.007   0.000   0.006
140        0.000  -0.007   0.000  -0.006
141       -0.000   0.006   0.000   0.006
142        0.000  -0.006   0.000  -0.006
143        0.000  -0.006   0.000  -0.006
144       -0.000   0.006   0.000   0.006
145        0.000  -0.006   0.000  -0.006
146       -0.000   0.006   0.000   0.006
147        0.000  -0.006   0.000  -0.006
148       -0.000   0.006   0.000   0.006
149        0.000  -0.007   0.000  -0.006
150       -0.000   0.007   0.000   0.006
151       -0.000   0.006   0.000   0.006
152        0.000  -0.006   0.000  -0.006
153       -0.000   0.006   0.000   0.006
154        0.000  -0.006   0.000  -0.006
155        0.000  -0.006   0.000  -0.006
156       -0.000   0.006   0.000   0.006
------------------------------------------------
tot       -0.000   0.000  -0.000   0.000
 

 total amount of memory used by VASP on root node   132904. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18524. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      25785. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      206.187
                            User time (sec):      201.025
                          System time (sec):        5.162
                         Elapsed time (sec):      210.301
  
                   Maximum memory used (kb):      410712.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92753
                          Major page faults:            7
                 Voluntary context switches:        27811
