 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.17  10:03:24
 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 direct lattice
  velocities in cartesian coordinates
 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 direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.940  0.500  0.500- 136 1.88 134 1.88 112 1.89 110 1.89   2 2.20
   2  0.060  0.500  0.500- 111 1.88 113 1.88 135 1.89 137 1.89   1 2.20
   3  0.500  0.933  0.066- 158 1.84 139 1.91 114 1.91 141 1.91 116 1.91   4 2.25
   4  0.500  0.055  0.945- 138 1.87 115 1.87 117 1.87 140 1.88   3 2.25
   5  0.941  0.500  0.059- 148 1.88 144 1.88 126 1.88 118 1.89   6 2.20
   6  0.061  0.500  0.940- 119 1.89 127 1.89 149 1.89 145 1.89   5 2.20
   7  0.940  0.060  0.500- 150 1.89 142 1.89 124 1.89 120 1.89   8 2.20
   8  0.059  0.941  0.500- 121 1.88 125 1.88 151 1.88 143 1.89   7 2.20
   9  0.500  0.941  0.500- 156 1.88 152 1.88 131 1.88 123 1.88  10 2.20
  10  0.500  0.060  0.500- 122 1.89 130 1.89 157 1.89 153 1.89   9 2.20
  11  0.500  0.499  0.940- 147 1.89 155 1.89 128 1.89 132 1.89  12 2.20
  12  0.500  0.500  0.059- 133 1.88 129 1.88 154 1.88 146 1.89  11 2.20
  13  0.002  0.529  0.234-  86 1.09
  14  0.998  0.471  0.765-  87 1.09
  15  0.235  0.235  0.529-  88 1.09
  16  0.765  0.765  0.471-  89 1.09
  17  0.236  0.233  0.002-  90 1.09
  18  0.767  0.764  0.999-  91 1.09
  19  0.530  0.001  0.237-  92 1.09
  20  0.471  0.998  0.767-  93 1.09
  21  0.001  0.236  0.233-  94 1.09
  22  0.999  0.767  0.764-  95 1.09
  23  0.002  0.235  0.528-  96 1.09
  24  0.998  0.765  0.471-  97 1.09
  25  0.530  0.236  0.233-  98 1.09
  26  0.470  0.766  0.764-  99 1.09
  27  0.233  0.001  0.236- 100 1.09
  28  0.764  0.998  0.766- 101 1.09
  29  0.235  0.529  0.001- 102 1.09
  30  0.765  0.473  0.997- 103 1.09
  31  0.235  0.529  0.234- 104 1.09
  32  0.765  0.471  0.765- 105 1.09
  33  0.235  0.002  0.527- 106 1.09
  34  0.765  0.999  0.471- 107 1.09
  35  0.529  0.232  0.002- 108 1.09
  36  0.470  0.763  0.999- 109 1.09
  37  0.481  0.848  0.215- 158 0.98
  38  0.069  0.524  0.338- 137 1.28 110 1.28  62 1.48
  39  0.931  0.476  0.661- 111 1.28 136 1.28  63 1.48
  40  0.069  0.339  0.524- 113 1.28 134 1.28  64 1.48
  41  0.931  0.662  0.476- 135 1.28 112 1.28  65 1.48
  42  0.338  0.067  0.071- 139 1.28 115 1.28  66 1.48
  43  0.662  0.929  0.933- 114 1.28 138 1.28  67 1.49
  44  0.524  0.065  0.072- 140 1.28 116 1.28  68 1.49
  45  0.476  0.928  0.934- 141 1.28 117 1.28  69 1.49
  46  0.070  0.338  0.068- 149 1.28 118 1.28  70 1.49
  47  0.933  0.662  0.930- 148 1.28 119 1.28  71 1.48
  48  0.069  0.069  0.523- 151 1.28 120 1.28  72 1.48
  49  0.931  0.932  0.476- 121 1.28 150 1.28  73 1.48
  50  0.525  0.069  0.339- 122 1.28 156 1.28  74 1.48
  51  0.475  0.932  0.662- 157 1.28 123 1.28  75 1.48
  52  0.067  0.069  0.338- 142 1.28 125 1.28  76 1.48
  53  0.931  0.932  0.662- 124 1.28 143 1.28  77 1.48
  54  0.069  0.524  0.068- 144 1.28 127 1.28  78 1.48
  55  0.932  0.476  0.930- 126 1.28 145 1.28  79 1.48
  56  0.339  0.524  0.068- 129 1.28 155 1.28  80 1.48
  57  0.662  0.476  0.930- 154 1.28 128 1.28  81 1.48
  58  0.339  0.069  0.524- 131 1.28 153 1.28  82 1.48
  59  0.662  0.932  0.476- 152 1.28 130 1.28  83 1.48
  60  0.525  0.338  0.068- 132 1.28 146 1.28  84 1.49
  61  0.475  0.661  0.930- 133 1.28 147 1.28  85 1.48
  62  0.113  0.531  0.243-  86 1.40 104 1.40  38 1.48
  63  0.887  0.470  0.756-  87 1.40 105 1.40  39 1.48
  64  0.113  0.244  0.530-  96 1.40  88 1.40  40 1.48
  65  0.887  0.756  0.469-  89 1.40  97 1.40  41 1.48
  66  0.244  0.112  0.114- 100 1.40  90 1.40  42 1.48
  67  0.757  0.886  0.888-  91 1.40 101 1.40  43 1.49
  68  0.531  0.111  0.115-  92 1.40 108 1.40  44 1.49
  69  0.469  0.886  0.888- 109 1.40  93 1.40  45 1.49
  70  0.113  0.243  0.112-  90 1.40  94 1.40  46 1.49
  71  0.888  0.756  0.887-  95 1.40  91 1.40  47 1.48
  72  0.113  0.113  0.530-  96 1.40 106 1.40  48 1.48
  73  0.887  0.887  0.469- 107 1.40  97 1.40  49 1.48
  74  0.532  0.113  0.244-  98 1.40  92 1.40  50 1.48
  75  0.469  0.887  0.757-  93 1.40  99 1.40  51 1.48
  76  0.112  0.113  0.244-  94 1.40 100 1.40  52 1.48
  77  0.887  0.888  0.756- 101 1.40  95 1.40  53 1.48
  78  0.113  0.531  0.112- 102 1.40  86 1.40  54 1.48
  79  0.887  0.470  0.886-  87 1.40 103 1.40  55 1.48
  80  0.244  0.530  0.112- 102 1.40 104 1.40  56 1.48
  81  0.756  0.470  0.886- 105 1.40 103 1.40  57 1.48
  82  0.244  0.113  0.530-  88 1.40 106 1.40  58 1.48
  83  0.756  0.887  0.469- 107 1.40  89 1.40  59 1.48
  84  0.531  0.243  0.112- 108 1.40  98 1.40  60 1.49
  85  0.468  0.756  0.887-  99 1.40 109 1.40  61 1.48
  86  0.069  0.531  0.200-  13 1.09  78 1.40  62 1.40
  87  0.931  0.470  0.799-  14 1.09  63 1.40  79 1.40
  88  0.200  0.201  0.530-  15 1.09  64 1.40  82 1.40
  89  0.800  0.800  0.469-  16 1.09  83 1.40  65 1.40
  90  0.201  0.199  0.069-  17 1.09  70 1.40  66 1.40
  91  0.801  0.799  0.931-  18 1.09  67 1.40  71 1.40
  92  0.532  0.068  0.202-  19 1.09  68 1.40  74 1.40
  93  0.469  0.930  0.801-  20 1.09  69 1.40  75 1.40
  94  0.069  0.200  0.199-  21 1.09  76 1.40  70 1.40
  95  0.932  0.800  0.799-  22 1.09  71 1.40  77 1.40
  96  0.069  0.201  0.530-  23 1.09  64 1.40  72 1.40
  97  0.931  0.800  0.469-  24 1.09  73 1.40  65 1.40
  98  0.532  0.200  0.200-  25 1.09  74 1.40  84 1.40
  99  0.468  0.800  0.800-  26 1.09  85 1.40  75 1.40
 100  0.199  0.068  0.201-  27 1.09  66 1.40  76 1.40
 101  0.800  0.931  0.801-  28 1.09  67 1.40  77 1.40
 102  0.200  0.531  0.069-  29 1.09  80 1.40  78 1.40
 103  0.800  0.470  0.930-  30 1.09  79 1.40  81 1.40
 104  0.200  0.531  0.200-  31 1.09  80 1.40  62 1.40
 105  0.800  0.470  0.799-  32 1.09  81 1.40  63 1.40
 106  0.200  0.070  0.529-  33 1.09  72 1.40  82 1.40
 107  0.800  0.931  0.469-  34 1.09  83 1.40  73 1.40
 108  0.531  0.198  0.070-  35 1.09  84 1.40  68 1.40
 109  0.468  0.798  0.932-  36 1.09  69 1.40  85 1.40
 110  0.990  0.520  0.377-  38 1.28   1 1.89
 111  0.010  0.480  0.623-  39 1.28   2 1.88
 112  0.887  0.623  0.479-  41 1.28   1 1.89
 113  0.113  0.377  0.520-  40 1.28   2 1.88
 114  0.625  0.884  0.011-  43 1.28   3 1.91
 115  0.378  0.109  0.992-  42 1.28   4 1.87
 116  0.520  0.987  0.118-  44 1.28   3 1.91
 117  0.480  0.007  0.891-  45 1.28   4 1.87
 118  0.991  0.377  0.111-  46 1.28   5 1.89
 119  0.012  0.623  0.886-  47 1.28   6 1.89
 120  0.990  0.113  0.520-  48 1.28   7 1.89
 121  0.009  0.888  0.480-  49 1.28   8 1.88
 122  0.521  0.113  0.377-  50 1.28  10 1.89
 123  0.479  0.888  0.623-  51 1.28   9 1.88
 124  0.887  0.011  0.623-  53 1.28   7 1.89
 125  0.111  0.991  0.377-  52 1.28   8 1.88
 126  0.888  0.480  0.009-  55 1.28   5 1.88
 127  0.113  0.520  0.990-  54 1.28   6 1.89
 128  0.623  0.480  0.887-  57 1.28  11 1.89
 129  0.377  0.520  0.112-  56 1.28  12 1.88
 130  0.623  0.010  0.480-  59 1.28  10 1.89
 131  0.377  0.991  0.520-  58 1.28   9 1.88
 132  0.521  0.376  0.989-  60 1.28  11 1.89
 133  0.479  0.622  0.009-  61 1.28  12 1.88
 134  0.990  0.377  0.520-  40 1.28   1 1.88
 135  0.010  0.623  0.479-  41 1.28   2 1.89
 136  0.888  0.480  0.623-  39 1.28   1 1.88
 137  0.113  0.520  0.377-  38 1.28   2 1.89
 138  0.622  0.008  0.890-  43 1.28   4 1.87
 139  0.376  0.988  0.116-  42 1.28   3 1.91
 140  0.521  0.108  0.993-  44 1.28   4 1.88
 141  0.480  0.883  0.012-  45 1.28   3 1.91
 142  0.989  0.113  0.377-  52 1.28   7 1.89
 143  0.009  0.888  0.623-  53 1.28   8 1.89
 144  0.991  0.520  0.112-  54 1.28   5 1.88
 145  0.010  0.480  0.887-  55 1.28   6 1.89
 146  0.521  0.377  0.111-  60 1.28  12 1.89
 147  0.479  0.622  0.886-  61 1.28  11 1.89
 148  0.889  0.623  0.009-  47 1.28   5 1.88
 149  0.114  0.377  0.989-  46 1.28   6 1.89
 150  0.887  0.010  0.480-  49 1.28   7 1.89
 151  0.112  0.991  0.519-  48 1.28   8 1.88
 152  0.623  0.888  0.480-  59 1.28   9 1.88
 153  0.377  0.113  0.520-  58 1.28  10 1.89
 154  0.623  0.480  0.009-  57 1.28  12 1.88
 155  0.377  0.520  0.990-  56 1.28  11 1.89
 156  0.521  0.991  0.377-  50 1.28   9 1.88
 157  0.479  0.011  0.624-  51 1.28  10 1.89
 158  0.501  0.832  0.164-  37 0.98   3 1.84
 

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 =    158
   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  25  72  49
 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 =     715.0000    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.               =      28.30       190.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.888583  1.679178 10.742878  0.789579
  Thomas-Fermi vector in A             =   2.010031
 
 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           82
 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 :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  length of vectors
    18.491600000 18.491700000 18.492000000     0.066230880  0.066230455  0.066230115


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  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) 
   0.94045292  0.50022131  0.49963482
   0.05964554  0.50023479  0.49962909
   0.50002772  0.93323088  0.06642440
   0.50016233  0.05472883  0.94468974
   0.94128221  0.49995758  0.05864378
   0.06054384  0.49979494  0.93950079
   0.93956516  0.06031831  0.50007346
   0.05885671  0.94117299  0.49986748
   0.50002069  0.94111902  0.50016912
   0.49995402  0.06023741  0.50043691
   0.50015423  0.49939230  0.93952492
   0.50010299  0.49958397  0.05864657
   0.00172452  0.52897623  0.23435063
   0.99848899  0.47128506  0.76479089
   0.23472234  0.23512259  0.52854973
   0.76516826  0.76548209  0.47101379
   0.23614842  0.23327850  0.00195749
   0.76697836  0.76393911  0.99864809
   0.53041009  0.00053685  0.23703057
   0.47107357  0.99756509  0.76717053
   0.00117824  0.23565506  0.23323169
   0.99903846  0.76650336  0.76434548
   0.00164400  0.23511865  0.52847158
   0.99833332  0.76548148  0.47094688
   0.52999070  0.23566856  0.23317864
   0.47003447  0.76633462  0.76436054
   0.23264334  0.00096745  0.23601749
   0.76427494  0.99801897  0.76644605
   0.23479266  0.52902155  0.00120789
   0.76491363  0.47251969  0.99748154
   0.23493904  0.52888358  0.23431212
   0.76543545  0.47120383  0.76474726
   0.23510227  0.00234785  0.52746536
   0.76525113  0.99861699  0.47088728
   0.52851749  0.23229718  0.00248443
   0.47012200  0.76328176  0.99904977
   0.48125252  0.84790589  0.21547477
   0.06881798  0.52429282  0.33801452
   0.93139240  0.47599454  0.66118494
   0.06872962  0.33868943  0.52383313
   0.93126124  0.66182461  0.47559469
   0.33825596  0.06656649  0.07104566
   0.66195468  0.92905770  0.93292448
   0.52401504  0.06543614  0.07216308
   0.47587562  0.92826218  0.93371198
   0.06955053  0.33813343  0.06761354
   0.93295490  0.66153114  0.93038816
   0.06863631  0.06944554  0.52332753
   0.93084110  0.93160751  0.47597775
   0.52514505  0.06941064  0.33867288
   0.47522530  0.93203881  0.66205037
   0.06713107  0.06947489  0.33832147
   0.93073211  0.93216921  0.66169909
   0.06919185  0.52400747  0.06819455
   0.93153242  0.47639743  0.93043530
   0.33857442  0.52374507  0.06819859
   0.66159258  0.47618595  0.93042973
   0.33852545  0.06939738  0.52356101
   0.66152093  0.93158415  0.47611968
   0.52469788  0.33770198  0.06763295
   0.47504007  0.66112758  0.93041816
   0.11295893  0.53060452  0.24340569
   0.88723453  0.46978652  0.75568644
   0.11290183  0.24419049  0.53000072
   0.88712508  0.75642757  0.46928033
   0.24353265  0.11178380  0.11387476
   0.75673007  0.88613911  0.88790028
   0.53078536  0.11096594  0.11465724
   0.46901879  0.88551526  0.88847572
   0.11332637  0.24348320  0.11213934
   0.88849598  0.75615434  0.88675841
   0.11302920  0.11342768  0.52951763
   0.88706849  0.88738329  0.46935907
   0.53164563  0.11293757  0.24411452
   0.46876107  0.88744446  0.75669572
   0.11158891  0.11312833  0.24372082
   0.88701889  0.88771105  0.75635056
   0.11297853  0.53057615  0.11244116
   0.88708327  0.47026009  0.88646475
   0.24392598  0.53047330  0.11243300
   0.75611517  0.47018304  0.88644964
   0.24400265  0.11341496  0.52960505
   0.75615608  0.88738207  0.46940422
   0.53104787  0.24301798  0.11232048
   0.46843554  0.75573829  0.88691655
   0.06908597  0.53072217  0.19979236
   0.93105079  0.46976928  0.79925528
   0.20025853  0.20064035  0.53005126
   0.79974290  0.80004325  0.46922405
   0.20084125  0.19922108  0.06918046
   0.80108477  0.79895340  0.93127911
   0.53165305  0.06804228  0.20165988
   0.46896544  0.93033299  0.80108878
   0.06858725  0.20048423  0.19939304
   0.93163634  0.80044045  0.79943381
   0.06907699  0.20064069  0.52999916
   0.93097822  0.80004152  0.46918792
   0.53158563  0.20028347  0.19956005
   0.46836716  0.80015775  0.79959091
   0.19893583  0.06849839  0.20096105
   0.79953056  0.93078642  0.80053587
   0.20027572  0.53072045  0.06857485
   0.79960497  0.47039859  0.93025010
   0.20035044  0.53065510  0.19977577
   0.79988392  0.46971619  0.79923436
   0.20047393  0.06962552  0.52944509
   0.79978201  0.93125147  0.46918277
   0.53071370  0.19845416  0.06968279
   0.46845473  0.79837056  0.93165385
   0.99013076  0.52040874  0.37673227
   0.01006528  0.47989690  0.62250207
   0.88739951  0.62311635  0.47947785
   0.11261402  0.37736275  0.51995437
   0.62473764  0.88424613  0.01136907
   0.37812453  0.10905673  0.99227140
   0.51966138  0.98704110  0.11755316
   0.47980033  0.00695936  0.89060014
   0.99086586  0.37691722  0.11137789
   0.01154403  0.62284396  0.88634676
   0.98983110  0.11331161  0.51974628
   0.00949323  0.88784379  0.47989063
   0.52096788  0.11344092  0.37735517
   0.47914307  0.88836080  0.62312081
   0.88671138  0.01081520  0.62311748
   0.11108903  0.99086940  0.37700552
   0.88785109  0.48023255  0.00911583
   0.11330588  0.51989868  0.98958546
   0.62312533  0.47965368  0.88656565
   0.37741226  0.51975599  0.11196508
   0.62289791  0.01014810  0.48032949
   0.37735436  0.99072695  0.51965341
   0.52081631  0.37625477  0.98896923
   0.47902510  0.62238112  0.00903080
   0.99005121  0.37734786  0.51995684
   0.00994337  0.62312100  0.47947385
   0.88751031  0.47987855  0.62250110
   0.11267162  0.52041045  0.37672759
   0.62203796  0.00763396  0.88995055
   0.37559836  0.98822341  0.11618806
   0.52062881  0.10802070  0.99340188
   0.47990032  0.88311748  0.01201905
   0.98856967  0.11349210  0.37701067
   0.00938412  0.88839871  0.62284109
   0.99054295  0.52009774  0.11194730
   0.01036004  0.47995959  0.88655461
   0.52085480  0.37653417  0.11134494
   0.47923123  0.62242707  0.88635044
   0.88909685  0.62280815  0.00900868
   0.11352113  0.37670671  0.98894127
   0.88670965  0.01018662  0.48015308
   0.11240005  0.99079110  0.51938817
   0.62270829  0.88782085  0.48003838
   0.37700815  0.11320607  0.52013484
   0.62275589  0.47997885  0.00912440
   0.37717385  0.51956440  0.98961636
   0.52115861  0.99077267  0.37731981
   0.47916649  0.01069518  0.62350595
   0.50117805  0.83170429  0.16392026
 
 position of ions in cartesian coordinates  (Angst):
  26.63455693 10.67802783  7.54392192
  10.34709076 10.67821305  7.54383548
  18.48833518 15.29997037  1.00293355
  18.48903752  5.91940369 14.26374903
  22.57021063  8.31970727  0.88545492
  14.42652907 13.01929061 14.18540178
  22.55521422  3.63546825  7.55054491
  14.41126078 17.74096508  7.54743487
  22.57137850 17.74171089  7.55198932
  14.42871317  3.63611291  7.55603264
  22.55212931 13.01297129 14.18576606
  14.40867262  8.31373897  0.88549709
   7.08909001  9.72238908  3.53843007
  29.89175253 11.63007852 11.54747947
  11.40092091  6.58691299  7.98050449
  25.58102672 14.77330669  7.11177672
   6.54156194  3.74632749  0.02955586
  30.47854839 17.56521207 15.07845931
  12.00459304  1.27391324  3.57889409
  25.02655208 20.07098220 11.58340927
   4.35683636  5.01897455  3.52153538
  32.62714100 16.35552426 11.54075430
   7.09017038  6.58643258  7.97932446
  29.89199759 14.77293981  7.11076648
  14.13505904  5.01890745  3.52073433
  22.84359020 16.35290249 11.54098170
   6.49302387  1.27540120  3.56359777
  30.44581239 20.07438348 11.57247048
   9.24375864  8.47855305  0.01823774
  27.73535796 12.89199919 15.06084566
  11.40038695  9.72069978  3.53784855
  25.58106529 11.62854486 11.54682074
   9.24587641  2.85331388  7.96413176
  27.73676339 18.50620962  7.10986651
  11.94373318  3.73342483  0.03751208
  24.98683582 17.55682907 15.08452416
  18.73037231 14.72917902  3.25342582
   9.24489517 10.20076415  5.10363783
  27.73666634 11.15243043  9.98314651
   9.24533584  8.22032353  7.90928914
  27.73637316 13.13772020  7.18094320
   7.52717542  1.44529604  1.07270930
  29.45538683 19.85868612 14.08610690
  10.96203907  1.43315888  1.08958111
  26.01441348 19.85015001 14.09799730
   5.03733487  5.77602932  1.02088810
  31.96983374 15.56079746 14.04781136
   6.74972773  3.90577262  7.90165515
  30.22633690 17.46024903  7.18672685
  13.48373238  2.91949089  5.11357838
  23.52561909 18.46044830  9.99621349
   5.01166617  2.91864402  5.10827250
  31.94662665 18.46066151  9.99090955
   6.75451298  8.75584228  1.02966077
  30.23237116 12.59619396 14.04852313
  11.73343912  8.75166158  1.02972171
  25.23874495 12.59277744 14.04843903
  11.74212317  3.90624774  7.90518044
  25.24727236 17.46063256  7.18886996
  13.44992833  5.76922351  1.02118129
  23.49880199 15.55449459 14.04826426
   9.24476579  9.79680329  3.67515122
  27.73644876 11.55747853 11.41001253
   9.24551431  6.73987802  8.00241282
  27.73646587 14.61904801  7.08560338
   6.58961419  2.39806648  1.71938033
  30.39486793 18.93101102 13.40629223
  11.90104975  2.38914579  1.73119495
  25.07417875 18.92409221 13.41498081
   5.38343129  4.49792485  1.69317756
  31.61914060 16.84325251 13.38905130
   8.03447773  4.64317615  7.99511876
  28.94685662 16.71668086  7.08679231
  13.13210053  3.11178920  3.68585374
  23.86885884 18.25152011 11.42525146
   5.36270328  3.11274246  3.67990930
  31.60238878 18.25394696 11.42004000
   8.03401548  9.09723454  1.69773464
  28.94715886 12.26318306 13.38461744
  10.45441705  9.09554395  1.69761143
  26.52449709 12.26186846 13.38438932
  10.45707694  4.64343903  7.99643866
  26.52648290 16.71690238  7.08747403
  13.10514378  4.49144133  1.69591244
  23.84916667 16.83743382 13.39143914
   8.03133915  9.56587088  3.01663917
  28.94934390 11.78978149 12.06785287
  10.45871794  6.04270672  8.00317588
  26.52334408 15.31723826  7.08475363
   6.19532805  3.55975868  1.04454692
  30.81007469 17.76632549 14.06126365
  12.32465254  2.16617473  3.04483658
  24.67959236 19.17534461 12.09553664
   4.96531630  4.27508795  3.01060985
  32.01893641 17.08632396 12.07054839
   8.03248284  6.04243406  8.00238929
  28.94974508 15.31701763  7.08420810
  13.52658522  4.27276438  3.01313155
  23.45118697 17.08263525 12.07292047
   6.16993465  2.16974877  3.03428516
  30.79135037 19.17965464 12.08718826
   9.24404236  8.86537857  1.03540293
  27.73564897 12.49913586 14.04572675
  10.45785593  9.56470822  3.01638873
  26.52317431 11.78881967 12.06753690
   9.24584107  3.94131179  7.99402348
  27.73672908 17.41827423  7.08413040
  12.29275155  3.55015820  1.05213153
  24.65728936 17.75899204 14.06692186
  26.60350366 10.34524482  5.68823222
  10.37828382 11.00842862  9.39907876
  26.60333705 12.53854939  7.23957445
  10.37850872  8.81895827  7.85072430
  19.83252676 14.22159968  0.17166009
  17.17455739  7.04344731 14.98217838
  19.82159595 16.43465858  1.77492007
  17.17078170  4.86565064 13.44705714
  22.83712185  6.63076174  1.68168047
  14.16661162 14.70613337 13.38283595
  24.15653207  4.58915576  7.84758229
  12.82071434 16.78027516  7.24580700
  14.17120016  3.83111496  5.69763726
  22.83432530 17.55314584  9.40842116
  22.25781846  3.49952554  9.40837076
  14.70063511 17.88097527  5.69235799
  20.94190495  7.73942761  0.13763877
  16.05111098 13.60860725 14.94162373
  24.15393244 12.41415683 13.38614094
  12.81938231  8.92141197  1.69054643
  16.05315193  2.72661181  7.25243329
  20.94186068 18.64017661  7.84618012
  22.25291968 11.30490790 14.93231936
  14.69546110 10.01543600  0.13635489
  26.60361156  8.81873302  7.85076149
  10.37777523 12.53860247  7.23951413
  26.60346789 11.00812963  9.39906414
  10.37785274 10.34524727  5.68816146
  19.80121389  4.87298635 13.43724900
  17.15594964 16.44630572  1.75430853
  19.81056332  7.03289038 14.99924746
  17.14982791 14.20699436  0.18147402
  22.81519339  3.83009554  5.69243567
  14.14549505 17.55225977  9.40419770
  24.16014486  8.92679006  1.69027793
  12.82564799 12.41899699 13.38597417
  14.14201930  6.62445143  1.68118291
  22.81107610 14.69947666 13.38289153
  22.28208720 10.02215662  0.13602089
  14.72530011 11.31199646 14.93189728
  20.93017813  2.72628696  7.24976971
  16.04057230 18.63978804  7.84217528
  24.16119592 16.78069660  7.24803786
  12.82707210  4.58953985  7.85344919
  16.03760415  7.73541042  0.13776814
  20.92764730 13.60341881 14.94209037
  22.28548919 17.88110394  5.69710333
  14.72414335  3.49967711  9.41423621
  18.47238642 14.19450768  2.47501098
 


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


 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   133097. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18717. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      25785. kBytes
 
     INWAV:  cpu time    3.6086: real time    3.6386
 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          418 (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    0.0090: real time    0.0090


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


    POTLOK:  cpu time    0.7538: real time    0.7566
    SETDIJ:  cpu time    0.0374: real time    0.0410
    TRIAL :  cpu time    6.6547: real time    6.6766
    CORREC:  cpu time    3.2222: real time    3.2340
    CHARGE:  cpu time    0.9229: real time    0.9237
    --------------------------------------------
      LOOP:  cpu time   11.6047: real time   11.6457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160879E+04  (-0.4361183E-04)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5117523 magnetization       0.7354472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.99308170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48209695
  PAW double counting   =     66127.22380564   -66914.63183341
  entropy T*S    EENTRO =        -0.00069276
  eigenvalues    EBANDS =     -7664.95492459
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87945904 eV

  energy without entropy =    -1160.87876628  energy(sigma->0) =    -1160.87911266


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




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


    POTLOK:  cpu time    0.7608: real time    0.7610
    SETDIJ:  cpu time    0.0345: real time    0.0344
    TRIAL :  cpu time    6.7026: real time    6.7182
    CORREC:  cpu time    3.2175: real time    3.2302
    CHARGE:  cpu time    0.9178: real time    0.9220
    --------------------------------------------
      LOOP:  cpu time   11.6341: real time   11.6669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8016972E-04  (-0.4518403E-04)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5116241 magnetization       0.7355393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.98144752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48186098
  PAW double counting   =     66127.21541772   -66914.61994434
  entropy T*S    EENTRO =        -0.00072704
  eigenvalues    EBANDS =     -7664.96987643
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87953921 eV

  energy without entropy =    -1160.87881217  energy(sigma->0) =    -1160.87917569


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




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


    POTLOK:  cpu time    0.7529: real time    0.7561
    SETDIJ:  cpu time    0.0400: real time    0.0400
    TRIAL :  cpu time    6.4598: real time    6.4768
    CORREC:  cpu time    3.2059: real time    3.2163
    CHARGE:  cpu time    0.9169: real time    0.9213
    --------------------------------------------
      LOOP:  cpu time   11.3765: real time   11.4111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7991021E-04  (-0.4051787E-04)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5114730 magnetization       0.7356494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.96657758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48156865
  PAW double counting   =     66127.20473599   -66914.60493507
  entropy T*S    EENTRO =        -0.00076730
  eigenvalues    EBANDS =     -7664.98882723
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87961912 eV

  energy without entropy =    -1160.87885182  energy(sigma->0) =    -1160.87923547


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7983: real time    0.8013
    SETDIJ:  cpu time    0.0562: real time    0.0563
    TRIAL :  cpu time    6.6639: real time    6.6852
    CORREC:  cpu time    3.3056: real time    3.3095
    CHARGE:  cpu time    0.9239: real time    0.9244
    --------------------------------------------
      LOOP:  cpu time   11.7491: real time   11.7773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6680804E-04  (-0.2625099E-04)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5113197 magnetization       0.7357625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.94834414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48122538
  PAW double counting   =     66127.19178474   -66914.58689292
  entropy T*S    EENTRO =        -0.00080780
  eigenvalues    EBANDS =     -7665.01183483
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87968592 eV

  energy without entropy =    -1160.87887813  energy(sigma->0) =    -1160.87928202


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7387: real time    0.8230
    SETDIJ:  cpu time    0.0348: real time    0.0348
    TRIAL :  cpu time    6.4758: real time    6.4840
    CORREC:  cpu time    3.1880: real time    3.1937
    CHARGE:  cpu time    0.9231: real time    0.9242
    --------------------------------------------
      LOOP:  cpu time   11.3610: real time   11.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3817355E-04  (-0.7146378E-05)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5112273 magnetization       0.7358307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.92872237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48088075
  PAW double counting   =     66127.17814626   -66914.56808666
  entropy T*S    EENTRO =        -0.00083160
  eigenvalues    EBANDS =     -7665.03627743
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87972410 eV

  energy without entropy =    -1160.87889250  energy(sigma->0) =    -1160.87930830


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7528: real time    0.7533
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    6.4044: real time    6.4108
    CORREC:  cpu time    3.2341: real time    3.2386
    CHARGE:  cpu time    0.9375: real time    0.9388
    --------------------------------------------
      LOOP:  cpu time   11.3640: real time   11.3768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9331576E-05  (-0.1898366E-05)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5111591 magnetization       0.7358794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.91588383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48067757
  PAW double counting   =     66127.16945225   -66914.55627741
  entropy T*S    EENTRO =        -0.00084748
  eigenvalues    EBANDS =     -7665.05201357
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87973343 eV

  energy without entropy =    -1160.87888595  energy(sigma->0) =    -1160.87930969


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7515: real time    0.7526
    SETDIJ:  cpu time    0.0350: real time    0.0351
    TRIAL :  cpu time    6.6233: real time    6.6280
    CORREC:  cpu time    3.1630: real time    3.1704
    CHARGE:  cpu time    0.9107: real time    0.9117
    --------------------------------------------
      LOOP:  cpu time   11.4842: real time   11.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894368E-05  (-0.1619855E-05)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5111138 magnetization       0.7359202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.90315298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48053998
  PAW double counting   =     66127.16141008   -66914.54592461
  entropy T*S    EENTRO =        -0.00085614
  eigenvalues    EBANDS =     -7665.06690346
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87973532 eV

  energy without entropy =    -1160.87887919  energy(sigma->0) =    -1160.87930725


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8141: real time    0.8150
    SETDIJ:  cpu time    0.0362: real time    0.0363
    TRIAL :  cpu time    6.4805: real time    6.4841
    CORREC:  cpu time    3.2149: real time    3.2168
    CHARGE:  cpu time    0.9209: real time    0.9219
    --------------------------------------------
      LOOP:  cpu time   11.4678: real time   11.4748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556175E-05  (-0.6551462E-06)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5111264 magnetization       0.7359410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.88091945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48049837
  PAW double counting   =     66127.15038047   -66914.53336058
  entropy T*S    EENTRO =        -0.00086096
  eigenvalues    EBANDS =     -7665.09062269
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87973688 eV

  energy without entropy =    -1160.87887592  energy(sigma->0) =    -1160.87930640


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.7480: real time    0.7483
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time    6.4825: real time    6.4872
    CORREC:  cpu time    3.2477: real time    3.2500
    CHARGE:  cpu time    0.9451: real time    0.9458
    --------------------------------------------
      LOOP:  cpu time   11.4587: real time   11.4666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6678383E-06  (-0.3564556E-06)
 number of electron     714.9999970 magnetization       1.0000000
 augmentation part      100.5111668 magnetization       0.7359610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       517.95812637
  Ewald energy   TEWEN  =     31700.23082020
  -Hartree energ DENC   =    -69419.87290356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.48049834
  PAW double counting   =     66127.14828369   -66914.53185112
  entropy T*S    EENTRO =        -0.00086837
  eigenvalues    EBANDS =     -7665.09804708
  atomic energy  EATOM  =     41852.80619658
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.87973755 eV

  energy without entropy =    -1160.87886918  energy(sigma->0) =    -1160.87930336


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


  average scaling for gradient   0.8913


 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 -90.7521       2 -90.7521       3 -91.6960       4 -90.9184       5 -90.7494
       6 -90.7496       7 -90.7511       8 -90.7508       9 -90.7505      10 -90.7508
      11 -90.7513      12 -90.7511      13 -40.2047      14 -40.2044      15 -40.2138
      16 -40.2104      17 -40.2690      18 -40.1534      19 -40.2588      20 -40.2214
      21 -40.2354      22 -40.2194      23 -40.2143      24 -40.2071      25 -40.2380
      26 -40.2075      27 -40.2258      28 -40.2463      29 -40.2068      30 -40.1929
      31 -40.2022      32 -40.2044      33 -40.2220      34 -40.2090      35 -40.2641
      36 -40.1243      37 -41.3469      38 -59.8650      39 -59.8655      40 -59.8694
      41 -59.8660      42 -59.9858      43 -59.9348      44 -59.9788      45 -59.8799
      46 -59.8815      47 -59.8631      48 -59.8737      49 -59.8691      50 -59.8867
      51 -59.8693      52 -59.8820      53 -59.8761      54 -59.8649      55 -59.8611
      56 -59.8631      57 -59.8597      58 -59.8740      59 -59.8705      60 -59.8826
      61 -59.8550      62 -57.4859      63 -57.4792      64 -57.4901      65 -57.4883
      66 -57.5494      67 -57.5137      68 -57.5497      69 -57.4830      70 -57.5265
      71 -57.4896      72 -57.4952      73 -57.4847      74 -57.5184      75 -57.4882
      76 -57.5155      77 -57.5047      78 -57.4815      79 -57.4815      80 -57.4810
      81 -57.4812      82 -57.4953      83 -57.4852      84 -57.5300      85 -57.4711
      86 -57.2917      87 -57.2856      88 -57.2970      89 -57.2955      90 -57.3532
      91 -57.2862      92 -57.3318      93 -57.3035      94 -57.3287      95 -57.3074
      96 -57.2971      97 -57.2944      98 -57.3311      99 -57.2909     100 -57.3248
     101 -57.3263     102 -57.2848     103 -57.2889     104 -57.2911     105 -57.2854
     106 -57.3054     107 -57.2884     108 -57.3543     109 -57.2601     110 -78.9200
     111 -78.9246     112 -78.9212     113 -78.9274     114 -78.9708     115 -79.0685
     116 -79.0347     117 -78.9705     118 -78.9268     119 -78.9236     120 -78.9255
     121 -78.9317     122 -78.9448     123 -78.9220     124 -78.9315     125 -78.9370
     126 -78.9189     127 -78.9215     128 -78.9121     129 -78.9249     130 -78.9267
     131 -78.9324     132 -78.9336     133 -78.9129     134 -78.9275     135 -78.9211
     136 -78.9248     137 -78.9198     138 -79.0348     139 -79.0410     140 -79.0357
     141 -78.9056     142 -78.9391     143 -78.9269     144 -78.9266     145 -78.9140
     146 -78.9257     147 -78.9195     148 -78.9181     149 -78.9339     150 -78.9256
     151 -78.9317     152 -78.9337     153 -78.9252     154 -78.9173     155 -78.9194
     156 -78.9441     157 -78.9259     158 -77.2650
 
 
 
 E-fermi :  -2.3678     XC(G=0):  -4.1769     alpha+bet : -3.1051


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6334      1.00000
      2     -25.5445      1.00000
      3     -25.5415      1.00000
      4     -25.5353      1.00000
      5     -25.5325      1.00000
      6     -25.5307      1.00000
      7     -25.4121      1.00000
      8     -25.3636      1.00000
      9     -25.3110      1.00000
     10     -25.3078      1.00000
     11     -25.3023      1.00000
     12     -25.2998      1.00000
     13     -25.2973      1.00000
     14     -25.2812      1.00000
     15     -25.2771      1.00000
     16     -25.2731      1.00000
     17     -25.2681      1.00000
     18     -25.2671      1.00000
     19     -25.2560      1.00000
     20     -25.1820      1.00000
     21     -25.1782      1.00000
     22     -25.1748      1.00000
     23     -25.1697      1.00000
     24     -25.1684      1.00000
     25     -23.3174      1.00000
     26     -23.2284      1.00000
     27     -23.2266      1.00000
     28     -23.2183      1.00000
     29     -23.2174      1.00000
     30     -23.2145      1.00000
     31     -23.0881      1.00000
     32     -23.0612      1.00000
     33     -22.9941      1.00000
     34     -22.9927      1.00000
     35     -22.9851      1.00000
     36     -22.9837      1.00000
     37     -22.9807      1.00000
     38     -22.9773      1.00000
     39     -22.9713      1.00000
     40     -22.9675      1.00000
     41     -22.9608      1.00000
     42     -22.9593      1.00000
     43     -22.9562      1.00000
     44     -22.9087      1.00000
     45     -22.9067      1.00000
     46     -22.9009      1.00000
     47     -22.8993      1.00000
     48     -22.8965      1.00000
     49     -21.0625      1.00000
     50     -19.9229      1.00000
     51     -19.9158      1.00000
     52     -19.8906      1.00000
     53     -19.8836      1.00000
     54     -19.8760      1.00000
     55     -19.8738      1.00000
     56     -19.8668      1.00000
     57     -19.8655      1.00000
     58     -17.4747      1.00000
     59     -17.4625      1.00000
     60     -17.4457      1.00000
     61     -17.4436      1.00000
     62     -17.4344      1.00000
     63     -17.4168      1.00000
     64     -17.4071      1.00000
     65     -17.4037      1.00000
     66     -17.3990      1.00000
     67     -17.3903      1.00000
     68     -17.3901      1.00000
     69     -17.3829      1.00000
     70     -17.3814      1.00000
     71     -17.3785      1.00000
     72     -17.3776      1.00000
     73     -17.3725      1.00000
     74     -14.3726      1.00000
     75     -14.3635      1.00000
     76     -14.3394      1.00000
     77     -14.3331      1.00000
     78     -14.3296      1.00000
     79     -14.2464      1.00000
     80     -14.2358      1.00000
     81     -14.2348      1.00000
     82     -14.2257      1.00000
     83     -14.2170      1.00000
     84     -14.2115      1.00000
     85     -14.2042      1.00000
     86     -14.2010      1.00000
     87     -14.1992      1.00000
     88     -14.1963      1.00000
     89     -14.1907      1.00000
     90     -14.0488      1.00000
     91     -13.7751      1.00000
     92     -13.7574      1.00000
     93     -13.7480      1.00000
     94     -13.6507      1.00000
     95     -13.6354      1.00000
     96     -13.6270      1.00000
     97     -13.6184      1.00000
     98     -11.8530      1.00000
     99     -11.8418      1.00000
    100     -11.7120      1.00000
    101     -11.7032      1.00000
    102     -11.7028      1.00000
    103     -11.4720      1.00000
    104     -11.4646      1.00000
    105     -11.4594      1.00000
    106     -11.4337      1.00000
    107     -11.4259      1.00000
    108     -11.4234      1.00000
    109     -11.3877      1.00000
    110     -11.3773      1.00000
    111     -11.3687      1.00000
    112     -11.3504      1.00000
    113     -11.3476      1.00000
    114     -11.2207      1.00000
    115     -11.2060      1.00000
    116     -11.1998      1.00000
    117     -11.0872      1.00000
    118     -10.9408      1.00000
    119     -10.9357      1.00000
    120     -10.9134      1.00000
    121     -10.9027      1.00000
    122     -10.8747      1.00000
    123     -10.8637      1.00000
    124     -10.8571      1.00000
    125     -10.8301      1.00000
    126     -10.8130      1.00000
    127     -10.8096      1.00000
    128     -10.7355      1.00000
    129     -10.6298      1.00000
    130     -10.6175      1.00000
    131     -10.5989      1.00000
    132     -10.5902      1.00000
    133     -10.3245      1.00000
    134     -10.2731      1.00000
    135     -10.2724      1.00000
    136     -10.1629      1.00000
    137     -10.1421      1.00000
    138     -10.0493      1.00000
    139     -10.0365      1.00000
    140     -10.0200      1.00000
    141      -9.9853      1.00000
    142      -9.9825      1.00000
    143      -9.9675      1.00000
    144      -9.9565      1.00000
    145      -9.9562      1.00000
    146      -9.9493      1.00000
    147      -9.8824      1.00000
    148      -9.8506      1.00000
    149      -9.8477      1.00000
    150      -9.8109      1.00000
    151      -9.8010      1.00000
    152      -9.7498      1.00000
    153      -9.7234      1.00000
    154      -9.7208      1.00000
    155      -9.7146      1.00000
    156      -9.7091      1.00000
    157      -9.7038      1.00000
    158      -9.7010      1.00000
    159      -9.6943      1.00000
    160      -9.6845      1.00000
    161      -9.6721      1.00000
    162      -9.6664      1.00000
    163      -9.6634      1.00000
    164      -9.6604      1.00000
    165      -9.6542      1.00000
    166      -9.6527      1.00000
    167      -9.6486      1.00000
    168      -9.6478      1.00000
    169      -9.6441      1.00000
    170      -9.5281      1.00000
    171      -9.5159      1.00000
    172      -9.5136      1.00000
    173      -9.4493      1.00000
    174      -9.4381      1.00000
    175      -9.4351      1.00000
    176      -9.4067      1.00000
    177      -9.2956      1.00000
    178      -9.2824      1.00000
    179      -9.2683      1.00000
    180      -9.1414      1.00000
    181      -9.1191      1.00000
    182      -9.0937      1.00000
    183      -9.0871      1.00000
    184      -9.0835      1.00000
    185      -9.0652      1.00000
    186      -9.0648      1.00000
    187      -9.0565      1.00000
    188      -8.9725      1.00000
    189      -8.9621      1.00000
    190      -8.9489      1.00000
    191      -8.9396      1.00000
    192      -8.9228      1.00000
    193      -8.9196      1.00000
    194      -8.9165      1.00000
    195      -8.9129      1.00000
    196      -8.7687      1.00000
    197      -8.7396      1.00000
    198      -8.7313      1.00000
    199      -8.4631      1.00000
    200      -8.4281      1.00000
    201      -8.4257      1.00000
    202      -8.2388      1.00000
    203      -7.5982      1.00000
    204      -7.4919      1.00000
    205      -7.4791      1.00000
    206      -7.4687      1.00000
    207      -7.4674      1.00000
    208      -7.4303      1.00000
    209      -7.4297      1.00000
    210      -7.3217      1.00000
    211      -7.3112      1.00000
    212      -7.2974      1.00000
    213      -7.2948      1.00000
    214      -7.2505      1.00000
    215      -7.2173      1.00000
    216      -7.2116      1.00000
    217      -7.2004      1.00000
    218      -7.1918      1.00000
    219      -7.1872      1.00000
    220      -7.1820      1.00000
    221      -7.1762      1.00000
    222      -7.1749      1.00000
    223      -7.1580      1.00000
    224      -7.1539      1.00000
    225      -7.1256      1.00000
    226      -7.1218      1.00000
    227      -7.1201      1.00000
    228      -7.0698      1.00000
    229      -7.0585      1.00000
    230      -7.0409      1.00000
    231      -7.0362      1.00000
    232      -6.9487      1.00000
    233      -6.9460      1.00000
    234      -6.9388      1.00000
    235      -6.9377      1.00000
    236      -6.9337      1.00000
    237      -6.6455      1.00000
    238      -6.6273      1.00000
    239      -6.6224      1.00000
    240      -6.5709      1.00000
    241      -6.5684      1.00000
    242      -6.5222      1.00000
    243      -6.4891      1.00000
    244      -6.4867      1.00000
    245      -6.3792      1.00000
    246      -6.3288      1.00000
    247      -6.3093      1.00000
    248      -6.1315      1.00000
    249      -6.0745      1.00000
    250      -5.9026      1.00000
    251      -5.8924      1.00000
    252      -5.8828      1.00000
    253      -5.8769      1.00000
    254      -5.8649      1.00000
    255      -5.8592      1.00000
    256      -5.8579      1.00000
    257      -5.8342      1.00000
    258      -5.8208      1.00000
    259      -5.8040      1.00000
    260      -5.8014      1.00000
    261      -5.7877      1.00000
    262      -5.7853      1.00000
    263      -5.7828      1.00000
    264      -5.7772      1.00000
    265      -5.7744      1.00000
    266      -5.7658      1.00000
    267      -5.7537      1.00000
    268      -5.7400      1.00000
    269      -5.7349      1.00000
    270      -5.7316      1.00000
    271      -5.7254      1.00000
    272      -5.7158      1.00000
    273      -5.6947      1.00000
    274      -5.6642      1.00000
    275      -5.6583      1.00000
    276      -5.6531      1.00000
    277      -5.6238      1.00000
    278      -5.6169      1.00000
    279      -5.6086      1.00000
    280      -5.6070      1.00000
    281      -5.6016      1.00000
    282      -5.5093      1.00000
    283      -5.2572      1.00000
    284      -5.2437      1.00000
    285      -5.2364      1.00000
    286      -5.2306      1.00000
    287      -5.2286      1.00000
    288      -5.2231      1.00000
    289      -5.2208      1.00000
    290      -5.2014      1.00000
    291      -5.1960      1.00000
    292      -5.1882      1.00000
    293      -5.1809      1.00000
    294      -5.1504      1.00000
    295      -5.1287      1.00000
    296      -5.0086      1.00000
    297      -5.0039      1.00000
    298      -4.9924      1.00000
    299      -4.9838      1.00000
    300      -4.9763      1.00000
    301      -4.9623      1.00000
    302      -4.9522      1.00000
    303      -4.9407      1.00000
    304      -4.9330      1.00000
    305      -4.8744      1.00000
    306      -4.8278      1.00000
    307      -4.8236      1.00000
    308      -4.8172      1.00000
    309      -4.7460      1.00000
    310      -4.7381      1.00000
    311      -4.7249      1.00000
    312      -4.7136      1.00000
    313      -4.7091      1.00000
    314      -4.7069      1.00000
    315      -4.7014      1.00000
    316      -4.6970      1.00000
    317      -4.6966      1.00000
    318      -4.6946      1.00000
    319      -4.6943      1.00000
    320      -4.6943      1.00000
    321      -4.6920      1.00000
    322      -4.0474      1.00000
    323      -3.8754      1.00000
    324      -3.7758      1.00000
    325      -3.7620      1.00000
    326      -3.5460      1.00000
    327      -3.5445      1.00000
    328      -3.5439      1.00000
    329      -3.5433      1.00000
    330      -3.5409      1.00000
    331      -3.5346      1.00000
    332      -3.5307      1.00000
    333      -3.5308      1.00000
    334      -3.5271      1.00000
    335      -3.5261      1.00000
    336      -3.3809      1.00000
    337      -3.3043      1.00000
    338      -3.3031      1.00000
    339      -3.2759      1.00000
    340      -3.2616      1.00000
    341      -3.1744      1.00000
    342      -2.9729      1.00000
    343      -2.8278      1.00000
    344      -2.4946      1.00000
    345      -2.4941      1.00000
    346      -2.4910      1.00000
    347      -2.4904      1.00000
    348      -2.4892      1.00000
    349      -2.4888      1.00000
    350      -2.4875      1.00000
    351      -2.4859      1.00000
    352      -2.4838      1.00000
    353      -2.4829      1.00000
    354      -2.3965      1.00000
    355      -2.3945      1.00000
    356      -2.3926      1.00000
    357      -2.3913      1.00000
    358      -2.3898      1.00000
    359      -1.7671      0.00000
    360      -1.7576      0.00000
    361      -1.7579      0.00000
    362      -1.7551      0.00000
    363      -1.7550      0.00000
    364      -1.7518      0.00000
    365      -1.5634      0.00000
    366      -0.9228      0.00000
    367      -0.9227      0.00000
    368      -0.9100      0.00000
    369      -0.9036      0.00000
    370      -0.9027      0.00000
    371      -0.8673      0.00000
    372      -0.7218      0.00000
    373      -0.7131      0.00000
    374      -0.7064      0.00000
    375      -0.6986      0.00000
    376      -0.6937      0.00000
    377      -0.6672      0.00000
    378      -0.6576      0.00000
    379      -0.6565      0.00000
    380      -0.6532      0.00000
    381      -0.6510      0.00000
    382      -0.6202      0.00000
    383      -0.6005      0.00000
    384      -0.5995      0.00000
    385      -0.5977      0.00000
    386      -0.5676      0.00000
    387      -0.5532      0.00000
    388      -0.5507      0.00000
    389      -0.5471      0.00000
    390      -0.4736      0.00000
    391      -0.4511      0.00000
    392      -0.4474      0.00000
    393       0.2794      0.00000
    394       0.3534      0.00000
    395       0.3575      0.00000
    396       0.3698      0.00000
    397       0.3844      0.00000
    398       0.6245      0.00000
    399       0.6311      0.00000
    400       0.6442      0.00000
    401       1.3322      0.00000
    402       1.7800      0.00000
    403       2.0038      0.00000
    404       2.0355      0.00000
    405       2.0520      0.00000
    406       2.0919      0.00000
    407       2.1160      0.00000
    408       2.1239      0.00000
    409       2.1573      0.00000
    410       2.2258      0.00000
    411       2.2516      0.00000
    412       2.2813      0.00000
    413       2.2975      0.00000
    414       2.3186      0.00000
    415       2.3440      0.00000
    416       2.5708      0.00000
    417       2.5894      0.00000
    418       2.6176      0.00000
    419       2.6196      0.00000
    420       2.6253      0.00000
    421       2.6552      0.00000
    422       2.6596      0.00000
    423       2.6768      0.00000
    424       2.6804      0.00000
    425       2.6857      0.00000
    426       2.7286      0.00000
    427       2.7419      0.00000
    428       2.7589      0.00000
    429       2.8383      0.00000
    430       2.8563      0.00000
    431       2.8673      0.00000
    432       2.9038      0.00000
    433       2.9300      0.00000
    434       2.9574      0.00000
    435       2.9783      0.00000
    436       3.0084      0.00000
    437       3.1284      0.00000
    438       3.1419      0.00000
    439       3.1648      0.00000
    440       3.2686      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6380      1.00000
      2     -25.5442      1.00000
      3     -25.5412      1.00000
      4     -25.5354      1.00000
      5     -25.5325      1.00000
      6     -25.5310      1.00000
      7     -25.4154      1.00000
      8     -25.3705      1.00000
      9     -25.3110      1.00000
     10     -25.3080      1.00000
     11     -25.3020      1.00000
     12     -25.2995      1.00000
     13     -25.2970      1.00000
     14     -25.2808      1.00000
     15     -25.2770      1.00000
     16     -25.2738      1.00000
     17     -25.2687      1.00000
     18     -25.2676      1.00000
     19     -25.2614      1.00000
     20     -25.1825      1.00000
     21     -25.1787      1.00000
     22     -25.1744      1.00000
     23     -25.1694      1.00000
     24     -25.1677      1.00000
     25     -23.3214      1.00000
     26     -23.2279      1.00000
     27     -23.2262      1.00000
     28     -23.2183      1.00000
     29     -23.2174      1.00000
     30     -23.2148      1.00000
     31     -23.0910      1.00000
     32     -23.0685      1.00000
     33     -22.9938      1.00000
     34     -22.9926      1.00000
     35     -22.9835      1.00000
     36     -22.9840      1.00000
     37     -22.9832      1.00000
     38     -22.9801      1.00000
     39     -22.9701      1.00000
     40     -22.9676      1.00000
     41     -22.9623      1.00000
     42     -22.9604      1.00000
     43     -22.9574      1.00000
     44     -22.9098      1.00000
     45     -22.9080      1.00000
     46     -22.9003      1.00000
     47     -22.8986      1.00000
     48     -22.8949      1.00000
     49     -20.7915      1.00000
     50     -19.9234      1.00000
     51     -19.9163      1.00000
     52     -19.8909      1.00000
     53     -19.8837      1.00000
     54     -19.8761      1.00000
     55     -19.8739      1.00000
     56     -19.8671      1.00000
     57     -19.8658      1.00000
     58     -17.4757      1.00000
     59     -17.4626      1.00000
     60     -17.4460      1.00000
     61     -17.4443      1.00000
     62     -17.4346      1.00000
     63     -17.4176      1.00000
     64     -17.4074      1.00000
     65     -17.4043      1.00000
     66     -17.3991      1.00000
     67     -17.3904      1.00000
     68     -17.3901      1.00000
     69     -17.3831      1.00000
     70     -17.3814      1.00000
     71     -17.3790      1.00000
     72     -17.3780      1.00000
     73     -17.3727      1.00000
     74     -14.3732      1.00000
     75     -14.3638      1.00000
     76     -14.3398      1.00000
     77     -14.3332      1.00000
     78     -14.3297      1.00000
     79     -14.2474      1.00000
     80     -14.2368      1.00000
     81     -14.2353      1.00000
     82     -14.2261      1.00000
     83     -14.2171      1.00000
     84     -14.2116      1.00000
     85     -14.2045      1.00000
     86     -14.2012      1.00000
     87     -14.1992      1.00000
     88     -14.1966      1.00000
     89     -14.1911      1.00000
     90     -14.0489      1.00000
     91     -13.7744      1.00000
     92     -13.7575      1.00000
     93     -13.7480      1.00000
     94     -13.6518      1.00000
     95     -13.6372      1.00000
     96     -13.6270      1.00000
     97     -13.6184      1.00000
     98     -11.8504      1.00000
     99     -11.8419      1.00000
    100     -11.7097      1.00000
    101     -11.7029      1.00000
    102     -11.7016      1.00000
    103     -11.4704      1.00000
    104     -11.4625      1.00000
    105     -11.4587      1.00000
    106     -11.4329      1.00000
    107     -11.4252      1.00000
    108     -11.4233      1.00000
    109     -11.3869      1.00000
    110     -11.3764      1.00000
    111     -11.3632      1.00000
    112     -11.3506      1.00000
    113     -11.3476      1.00000
    114     -11.2176      1.00000
    115     -11.2048      1.00000
    116     -11.1989      1.00000
    117     -11.0866      1.00000
    118     -10.9390      1.00000
    119     -10.9327      1.00000
    120     -10.9132      1.00000
    121     -10.9032      1.00000
    122     -10.8724      1.00000
    123     -10.8626      1.00000
    124     -10.8562      1.00000
    125     -10.8273      1.00000
    126     -10.8126      1.00000
    127     -10.8091      1.00000
    128     -10.7307      1.00000
    129     -10.6291      1.00000
    130     -10.6181      1.00000
    131     -10.5988      1.00000
    132     -10.5902      1.00000
    133     -10.3071      1.00000
    134     -10.2720      1.00000
    135     -10.2715      1.00000
    136     -10.1578      1.00000
    137     -10.1415      1.00000
    138     -10.0457      1.00000
    139     -10.0351      1.00000
    140     -10.0197      1.00000
    141      -9.9851      1.00000
    142      -9.9825      1.00000
    143      -9.9664      1.00000
    144      -9.9564      1.00000
    145      -9.9559      1.00000
    146      -9.9474      1.00000
    147      -9.8807      1.00000
    148      -9.8506      1.00000
    149      -9.8477      1.00000
    150      -9.8106      1.00000
    151      -9.8010      1.00000
    152      -9.7485      1.00000
    153      -9.7223      1.00000
    154      -9.7175      1.00000
    155      -9.7092      1.00000
    156      -9.7056      1.00000
    157      -9.7039      1.00000
    158      -9.6989      1.00000
    159      -9.6928      1.00000
    160      -9.6834      1.00000
    161      -9.6703      1.00000
    162      -9.6665      1.00000
    163      -9.6621      1.00000
    164      -9.6595      1.00000
    165      -9.6556      1.00000
    166      -9.6524      1.00000
    167      -9.6483      1.00000
    168      -9.6480      1.00000
    169      -9.6440      1.00000
    170      -9.5273      1.00000
    171      -9.5162      1.00000
    172      -9.5132      1.00000
    173      -9.4495      1.00000
    174      -9.4379      1.00000
    175      -9.4349      1.00000
    176      -9.4078      1.00000
    177      -9.2970      1.00000
    178      -9.2833      1.00000
    179      -9.2683      1.00000
    180      -9.1425      1.00000
    181      -9.1191      1.00000
    182      -9.0918      1.00000
    183      -9.0862      1.00000
    184      -9.0834      1.00000
    185      -9.0653      1.00000
    186      -9.0649      1.00000
    187      -9.0566      1.00000
    188      -8.9709      1.00000
    189      -8.9588      1.00000
    190      -8.9500      1.00000
    191      -8.9367      1.00000
    192      -8.9228      1.00000
    193      -8.9196      1.00000
    194      -8.9166      1.00000
    195      -8.9127      1.00000
    196      -8.7710      1.00000
    197      -8.7395      1.00000
    198      -8.7313      1.00000
    199      -8.4649      1.00000
    200      -8.4281      1.00000
    201      -8.4258      1.00000
    202      -8.1311      1.00000
    203      -7.5944      1.00000
    204      -7.4869      1.00000
    205      -7.4783      1.00000
    206      -7.4686      1.00000
    207      -7.4656      1.00000
    208      -7.4299      1.00000
    209      -7.4296      1.00000
    210      -7.3218      1.00000
    211      -7.3078      1.00000
    212      -7.2969      1.00000
    213      -7.2944      1.00000
    214      -7.2286      1.00000
    215      -7.2159      1.00000
    216      -7.2013      1.00000
    217      -7.1997      1.00000
    218      -7.1901      1.00000
    219      -7.1857      1.00000
    220      -7.1810      1.00000
    221      -7.1756      1.00000
    222      -7.1723      1.00000
    223      -7.1579      1.00000
    224      -7.1538      1.00000
    225      -7.1248      1.00000
    226      -7.1214      1.00000
    227      -7.1199      1.00000
    228      -7.0639      1.00000
    229      -7.0471      1.00000
    230      -7.0376      1.00000
    231      -7.0094      1.00000
    232      -6.9486      1.00000
    233      -6.9459      1.00000
    234      -6.9386      1.00000
    235      -6.9373      1.00000
    236      -6.9334      1.00000
    237      -6.6389      1.00000
    238      -6.6269      1.00000
    239      -6.5911      1.00000
    240      -6.5698      1.00000
    241      -6.5674      1.00000
    242      -6.5129      1.00000
    243      -6.4884      1.00000
    244      -6.4862      1.00000
    245      -6.3526      1.00000
    246      -6.3279      1.00000
    247      -6.3093      1.00000
    248      -6.1267      1.00000
    249      -5.9880      1.00000
    250      -5.8946      1.00000
    251      -5.8864      1.00000
    252      -5.8775      1.00000
    253      -5.8606      1.00000
    254      -5.8588      1.00000
    255      -5.8466      1.00000
    256      -5.8411      1.00000
    257      -5.8100      1.00000
    258      -5.8038      1.00000
    259      -5.7990      1.00000
    260      -5.7875      1.00000
    261      -5.7860      1.00000
    262      -5.7810      1.00000
    263      -5.7762      1.00000
    264      -5.7734      1.00000
    265      -5.7618      1.00000
    266      -5.7493      1.00000
    267      -5.7382      1.00000
    268      -5.7351      1.00000
    269      -5.7263      1.00000
    270      -5.7250      1.00000
    271      -5.7158      1.00000
    272      -5.6946      1.00000
    273      -5.6829      1.00000
    274      -5.6638      1.00000
    275      -5.6568      1.00000
    276      -5.6519      1.00000
    277      -5.6238      1.00000
    278      -5.6170      1.00000
    279      -5.6082      1.00000
    280      -5.6064      1.00000
    281      -5.6012      1.00000
    282      -5.3772      1.00000
    283      -5.2531      1.00000
    284      -5.2396      1.00000
    285      -5.2342      1.00000
    286      -5.2291      1.00000
    287      -5.2237      1.00000
    288      -5.2228      1.00000
    289      -5.2202      1.00000
    290      -5.2006      1.00000
    291      -5.1927      1.00000
    292      -5.1882      1.00000
    293      -5.1802      1.00000
    294      -5.1370      1.00000
    295      -5.1273      1.00000
    296      -5.0101      1.00000
    297      -4.9953      1.00000
    298      -4.9895      1.00000
    299      -4.9837      1.00000
    300      -4.9759      1.00000
    301      -4.9534      1.00000
    302      -4.9454      1.00000
    303      -4.9404      1.00000
    304      -4.8746      1.00000
    305      -4.8283      1.00000
    306      -4.8236      1.00000
    307      -4.8190      1.00000
    308      -4.7467      1.00000
    309      -4.7399      1.00000
    310      -4.7249      1.00000
    311      -4.7136      1.00000
    312      -4.7092      1.00000
    313      -4.7074      1.00000
    314      -4.7017      1.00000
    315      -4.6969      1.00000
    316      -4.6950      1.00000
    317      -4.6946      1.00000
    318      -4.6942      1.00000
    319      -4.6932      1.00000
    320      -4.6909      1.00000
    321      -4.4456      1.00000
    322      -3.8530      1.00000
    323      -3.6573      1.00000
    324      -3.5598      1.00000
    325      -3.5451      1.00000
    326      -3.5425      1.00000
    327      -3.5419      1.00000
    328      -3.5411      1.00000
    329      -3.5388      1.00000
    330      -3.5292      1.00000
    331      -3.5278      1.00000
    332      -3.5253      1.00000
    333      -3.5231      1.00000
    334      -3.5209      1.00000
    335      -3.3767      1.00000
    336      -3.3032      1.00000
    337      -3.3022      1.00000
    338      -3.2738      1.00000
    339      -3.2606      1.00000
    340      -3.0982      1.00000
    341      -2.7537      1.00000
    342      -2.5819      1.00000
    343      -2.4938      1.00000
    344      -2.4929      1.00000
    345      -2.4888      1.00000
    346      -2.4884      1.00000
    347      -2.4887      1.00000
    348      -2.4858      1.00000
    349      -2.4861      1.00000
    350      -2.4851      1.00000
    351      -2.4818      1.00000
    352      -2.4811      1.00000
    353      -2.3908      0.99955
    354      -2.3889      0.99892
    355      -2.3876      0.99629
    356      -2.3858      0.99223
    357      -2.3857      0.98908
    358      -2.3525      0.02394
    359      -1.7570      0.00000
    360      -1.7563      0.00000
    361      -1.7540      0.00000
    362      -1.7528      0.00000
    363      -1.7511      0.00000
    364      -1.4893      0.00000
    365      -1.2936      0.00000
    366      -0.9215      0.00000
    367      -0.9129      0.00000
    368      -0.9015      0.00000
    369      -0.9019      0.00000
    370      -0.8686      0.00000
    371      -0.7236      0.00000
    372      -0.7135      0.00000
    373      -0.7106      0.00000
    374      -0.7034      0.00000
    375      -0.6992      0.00000
    376      -0.6938      0.00000
    377      -0.6676      0.00000
    378      -0.6571      0.00000
    379      -0.6562      0.00000
    380      -0.6512      0.00000
    381      -0.6502      0.00000
    382      -0.6155      0.00000
    383      -0.5988      0.00000
    384      -0.5968      0.00000
    385      -0.5888      0.00000
    386      -0.5677      0.00000
    387      -0.5519      0.00000
    388      -0.5497      0.00000
    389      -0.5469      0.00000
    390      -0.4694      0.00000
    391      -0.4508      0.00000
    392      -0.4471      0.00000
    393       0.2781      0.00000
    394       0.3515      0.00000
    395       0.3572      0.00000
    396       0.3699      0.00000
    397       0.3870      0.00000
    398       0.6238      0.00000
    399       0.6325      0.00000
    400       0.6443      0.00000
    401       1.3329      0.00000
    402       1.7801      0.00000
    403       2.0062      0.00000
    404       2.0356      0.00000
    405       2.0535      0.00000
    406       2.0931      0.00000
    407       2.1171      0.00000
    408       2.1249      0.00000
    409       2.1590      0.00000
    410       2.2267      0.00000
    411       2.2515      0.00000
    412       2.2825      0.00000
    413       2.2982      0.00000
    414       2.3201      0.00000
    415       2.3465      0.00000
    416       2.5713      0.00000
    417       2.5893      0.00000
    418       2.6146      0.00000
    419       2.6199      0.00000
    420       2.6241      0.00000
    421       2.6518      0.00000
    422       2.6553      0.00000
    423       2.6762      0.00000
    424       2.6800      0.00000
    425       2.6836      0.00000
    426       2.7262      0.00000
    427       2.7449      0.00000
    428       2.8399      0.00000
    429       2.8490      0.00000
    430       2.8605      0.00000
    431       2.8834      0.00000
    432       2.9058      0.00000
    433       2.9385      0.00000
    434       2.9533      0.00000
    435       2.9911      0.00000
    436       2.9934      0.00000
    437       3.1214      0.00000
    438       3.1343      0.00000
    439       3.1591      0.00000
    440       3.2066      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
 -8.210  -0.003   0.035   0.015  -0.074  -8.576  -0.003   0.034
 -0.003  -8.437  -0.086  -0.001  -0.056  -0.003  -8.793  -0.083
  0.035  -0.086  -8.617  -0.064  -0.129   0.034  -0.083  -8.967
  0.015  -0.001  -0.064  -8.222   0.101   0.014  -0.001  -0.062
 -0.074  -0.056  -0.129   0.101  -8.462  -0.071  -0.054  -0.124
 -8.576  -0.003   0.034   0.014  -0.071  -8.891  -0.003   0.033
 -0.003  -8.793  -0.083  -0.001  -0.054  -0.003  -9.099  -0.080
  0.034  -0.083  -8.967  -0.062  -0.124   0.033  -0.080  -9.267
  0.014  -0.001  -0.062  -8.587   0.097   0.014  -0.001  -0.060
 -0.071  -0.054  -0.124   0.097  -8.818  -0.069  -0.052  -0.118
  0.006  -0.003   0.023  -0.009  -0.037   0.006  -0.002   0.022
  0.011  -0.004   0.041  -0.016  -0.067   0.011  -0.004   0.039
  0.011  -0.001  -0.001   0.000   0.000   0.011  -0.001  -0.001
  0.000   0.001  -0.001   0.011  -0.002   0.000   0.001  -0.001
  0.003   0.000  -0.010  -0.004   0.018   0.003   0.000  -0.010
  0.015  -0.002  -0.001  -0.000   0.000   0.015  -0.002  -0.001
 -0.000   0.001  -0.001   0.015  -0.002   0.000   0.001  -0.001
  0.004  -0.000  -0.013  -0.006   0.022   0.004   0.000  -0.012
 pseudopotential strength for first ion, spin component:           2
 -8.206   0.003  -0.035   0.017   0.074  -8.571   0.003  -0.034
  0.003  -8.435  -0.086   0.001  -0.055   0.003  -8.791  -0.083
 -0.035  -0.086  -8.615   0.064  -0.129  -0.034  -0.083  -8.964
  0.017   0.001   0.064  -8.219  -0.101   0.016   0.001   0.062
  0.074  -0.055  -0.129  -0.101  -8.460   0.071  -0.053  -0.124
 -8.571   0.003  -0.034   0.016   0.071  -8.887   0.003  -0.033
  0.003  -8.791  -0.083   0.001  -0.053   0.003  -9.098  -0.080
 -0.034  -0.083  -8.964   0.062  -0.124  -0.033  -0.080  -9.265
  0.016   0.001   0.062  -8.584  -0.097   0.015   0.001   0.060
  0.071  -0.053  -0.124  -0.097  -8.817   0.069  -0.051  -0.119
 -0.006  -0.003   0.023   0.009  -0.037  -0.006  -0.003   0.022
 -0.011  -0.005   0.041   0.016  -0.067  -0.011  -0.005   0.040
  0.011   0.001   0.001  -0.000  -0.000   0.011   0.001   0.001
 -0.000  -0.001   0.001   0.011   0.002   0.000  -0.001   0.001
 -0.003  -0.000  -0.010   0.004   0.018  -0.003   0.000  -0.010
  0.015   0.002   0.001  -0.000  -0.000   0.015   0.002   0.001
 -0.000  -0.001   0.001   0.015   0.002  -0.000  -0.001   0.001
 -0.004  -0.000  -0.013   0.006   0.022  -0.004  -0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  4.796   0.000   0.001   0.107   0.000  -2.261  -0.000  -0.000  -0.056  -0.000   0.000  -0.000  -0.063  -0.002   0.000  -0.019
  0.000   5.675  -0.425  -0.000  -0.202  -0.000  -3.536  -0.620   0.000  -0.354  -0.025   0.009  -0.003   0.002   0.004   0.000
  0.001  -0.425   3.893  -0.000   1.088  -0.000  -0.622  -4.444   0.000  -1.487  -0.929   0.190  -0.000  -0.003   0.006   0.000
  0.107  -0.000  -0.000   4.715   0.000  -0.056   0.000   0.000  -2.219  -0.000   0.000  -0.000  -0.002  -0.061  -0.001   0.001
  0.000  -0.202   1.088   0.000   2.603  -0.000  -0.350  -1.488  -0.000  -2.729   1.626  -0.335  -0.001   0.000  -0.014   0.000
 -2.261  -0.000  -0.000  -0.056  -0.000   1.742   0.000   0.000   0.038   0.000  -0.000   0.000   0.084   0.000  -0.000   0.006
 -0.000  -3.536  -0.622   0.000  -0.350   0.000   3.220   1.322  -0.000   0.724   0.036  -0.012   0.003  -0.002  -0.005  -0.000
 -0.000  -0.620  -4.444   0.000  -1.488   0.000   1.322   5.926  -0.000   1.767   0.919  -0.231   0.000   0.003  -0.092  -0.000
 -0.056   0.000   0.000  -2.219  -0.000   0.038  -0.000  -0.000   1.715   0.000  -0.000   0.000   0.000   0.084   0.001  -0.000
 -0.000  -0.354  -1.487  -0.000  -2.729   0.000   0.724   1.767   0.000   3.913  -1.617   0.408   0.002  -0.001   0.164  -0.000
  0.000  -0.025  -0.929   0.000   1.626  -0.000   0.036   0.919  -0.000  -1.617   2.587  -0.492  -0.001   0.002   0.168   0.000
 -0.000   0.009   0.190  -0.000  -0.335   0.000  -0.012  -0.231   0.000   0.408  -0.492   0.119   0.000  -0.000  -0.004  -0.000
 -0.063  -0.003  -0.000  -0.002  -0.001   0.084   0.003   0.000   0.000   0.002  -0.001   0.000   0.499   0.003  -0.000  -0.084
 -0.002   0.002  -0.003  -0.061   0.000   0.000  -0.002   0.003   0.084  -0.001   0.002  -0.000   0.003   0.497  -0.000  -0.001
  0.000   0.004   0.006  -0.001  -0.014  -0.000  -0.005  -0.092   0.001   0.164   0.168  -0.004  -0.000  -0.000   0.119   0.000
 -0.019   0.000   0.000   0.001   0.000   0.006  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.084  -0.001   0.000   0.017
  0.001  -0.000   0.000  -0.020  -0.000  -0.000   0.000  -0.001   0.006   0.000  -0.000   0.000  -0.001  -0.084   0.000   0.000
 -0.000   0.000  -0.003   0.000   0.004   0.000   0.000   0.011  -0.000  -0.019  -0.013   0.000   0.000   0.000  -0.015  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.010   0.008  -0.311   0.006   0.608  -0.005  -0.007   0.187  -0.003  -0.371   0.031   0.019  -0.000  -0.000  -0.044  -0.000
  0.008   0.001  -0.002   0.014   0.002  -0.003  -0.001   0.001  -0.004  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.311  -0.002   0.000   0.519  -0.001   0.142   0.001   0.001  -0.228   0.001   0.000  -0.000   0.007  -0.012   0.000   0.001
  0.006   0.014   0.519   0.005  -0.854  -0.003  -0.009  -0.318  -0.003   0.518  -0.046  -0.028  -0.000  -0.000   0.064  -0.000
  0.608   0.002  -0.001  -0.854  -0.001  -0.268  -0.001   0.001   0.381   0.001  -0.000   0.000  -0.014   0.019   0.000  -0.002
 -0.005  -0.003   0.142  -0.003  -0.268   0.002   0.001  -0.082   0.001   0.154  -0.016  -0.008   0.000   0.000   0.018   0.000
 -0.007  -0.001   0.001  -0.009  -0.001   0.001   0.000  -0.001   0.003   0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.187   0.001   0.001  -0.318   0.001  -0.082  -0.001  -0.001   0.131  -0.000  -0.000   0.000  -0.004   0.007   0.000  -0.000
 -0.003  -0.004  -0.228  -0.003   0.381   0.001   0.003   0.131   0.001  -0.220   0.023   0.012   0.000   0.000  -0.027   0.000
 -0.371  -0.001   0.001   0.518   0.001   0.154   0.000  -0.000  -0.220  -0.001   0.000  -0.000   0.008  -0.011  -0.000   0.001
  0.031   0.000   0.000  -0.046  -0.000  -0.016   0.000  -0.000   0.023   0.000  -0.000   0.000  -0.002   0.004  -0.000  -0.000
  0.019   0.000  -0.000  -0.028   0.000  -0.008  -0.000   0.000   0.012  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.007  -0.000  -0.014   0.000   0.001  -0.004   0.000   0.008  -0.002   0.000   0.000   0.000   0.002   0.000
 -0.000  -0.000  -0.012  -0.000   0.019   0.000   0.000   0.007   0.000  -0.011   0.004  -0.000   0.000  -0.000  -0.002  -0.000
 -0.044  -0.000   0.000   0.064   0.000   0.018   0.000   0.000  -0.027  -0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -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  -0.001  -0.001  -0.000   0.003   0.000   0.000   0.001   0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.003  -0.000   0.000   0.005  -0.000   0.001   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.417   0.525   7.394   8.336
  2        0.417   0.525   7.394   8.336
  3        0.430   0.653   7.234   8.317
  4        0.442   0.536   7.383   8.361
  5        0.418   0.527   7.395   8.339
  6        0.416   0.522   7.393   8.331
  7        0.416   0.522   7.394   8.332
  8        0.418   0.527   7.396   8.341
  9        0.418   0.528   7.397   8.342
 10        0.416   0.522   7.393   8.332
 11        0.416   0.522   7.393   8.330
 12        0.418   0.528   7.395   8.340
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.634   0.049   0.000   0.683
 19        0.637   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.684
 28        0.636   0.048   0.000   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.684
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.634   0.049   0.000   0.683
 37        0.625   0.115   0.000   0.741
 38        0.863   1.706   0.000   2.569
 39        0.863   1.707   0.000   2.570
 40        0.863   1.707   0.000   2.570
 41        0.863   1.706   0.000   2.569
 42        0.865   1.708   0.000   2.573
 43        0.865   1.709   0.000   2.575
 44        0.864   1.707   0.000   2.571
 45        0.865   1.709   0.000   2.574
 46        0.863   1.706   0.000   2.569
 47        0.863   1.707   0.000   2.570
 48        0.863   1.706   0.000   2.569
 49        0.863   1.707   0.000   2.570
 50        0.863   1.708   0.000   2.571
 51        0.863   1.706   0.000   2.569
 52        0.863   1.707   0.000   2.571
 53        0.863   1.706   0.000   2.569
 54        0.863   1.707   0.000   2.570
 55        0.863   1.706   0.000   2.569
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.863   1.707   0.000   2.570
 60        0.863   1.706   0.000   2.569
 61        0.863   1.707   0.000   2.570
 62        0.865   1.785   0.000   2.651
 63        0.866   1.787   0.000   2.653
 64        0.866   1.787   0.000   2.652
 65        0.865   1.785   0.000   2.651
 66        0.865   1.786   0.000   2.651
 67        0.865   1.786   0.000   2.651
 68        0.865   1.785   0.000   2.651
 69        0.866   1.785   0.000   2.651
 70        0.865   1.784   0.000   2.650
 71        0.866   1.786   0.000   2.652
 72        0.865   1.785   0.000   2.651
 73        0.866   1.787   0.000   2.653
 74        0.866   1.787   0.000   2.654
 75        0.865   1.785   0.000   2.650
 76        0.866   1.787   0.000   2.653
 77        0.865   1.785   0.000   2.650
 78        0.866   1.787   0.000   2.653
 79        0.865   1.785   0.000   2.651
 80        0.866   1.787   0.000   2.652
 81        0.865   1.785   0.000   2.651
 82        0.865   1.785   0.000   2.651
 83        0.866   1.787   0.000   2.653
 84        0.865   1.784   0.000   2.649
 85        0.866   1.787   0.000   2.653
 86        0.875   1.761   0.000   2.636
 87        0.875   1.762   0.000   2.637
 88        0.875   1.762   0.000   2.637
 89        0.875   1.761   0.000   2.636
 90        0.874   1.761   0.000   2.635
 91        0.875   1.762   0.000   2.637
 92        0.875   1.763   0.000   2.639
 93        0.874   1.761   0.000   2.635
 94        0.875   1.761   0.000   2.636
 95        0.875   1.761   0.000   2.636
 96        0.875   1.762   0.000   2.637
 97        0.875   1.761   0.000   2.636
 98        0.875   1.762   0.000   2.636
 99        0.875   1.762   0.000   2.636
100        0.875   1.762   0.000   2.638
101        0.874   1.761   0.000   2.635
102        0.875   1.763   0.000   2.638
103        0.874   1.761   0.000   2.635
104        0.875   1.761   0.000   2.636
105        0.875   1.762   0.000   2.637
106        0.874   1.761   0.000   2.635
107        0.875   1.763   0.000   2.638
108        0.874   1.760   0.000   2.634
109        0.875   1.762   0.000   2.637
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        1.581   3.534   0.000   5.115
115        1.575   3.553   0.000   5.128
116        1.578   3.538   0.000   5.116
117        1.575   3.551   0.000   5.127
118        1.575   3.549   0.000   5.124
119        1.575   3.548   0.000   5.123
120        1.575   3.549   0.000   5.124
121        1.575   3.550   0.000   5.125
122        1.575   3.549   0.000   5.124
123        1.575   3.550   0.000   5.125
124        1.575   3.549   0.000   5.124
125        1.575   3.550   0.000   5.125
126        1.575   3.549   0.000   5.125
127        1.575   3.549   0.000   5.124
128        1.575   3.548   0.000   5.123
129        1.575   3.550   0.000   5.125
130        1.575   3.549   0.000   5.124
131        1.575   3.550   0.000   5.125
132        1.575   3.548   0.000   5.123
133        1.575   3.550   0.000   5.125
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   3.552   0.000   5.128
139        1.579   3.537   0.000   5.116
140        1.576   3.553   0.000   5.128
141        1.581   3.532   0.000   5.113
142        1.575   3.549   0.000   5.124
143        1.575   3.550   0.000   5.124
144        1.575   3.550   0.000   5.125
145        1.575   3.548   0.000   5.123
146        1.575   3.549   0.000   5.124
147        1.575   3.548   0.000   5.123
148        1.575   3.550   0.000   5.125
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.550   0.000   5.125
152        1.575   3.550   0.000   5.125
153        1.575   3.549   0.000   5.123
154        1.575   3.549   0.000   5.125
155        1.575   3.549   0.000   5.124
156        1.575   3.551   0.000   5.126
157        1.575   3.548   0.000   5.123
158        1.581   3.440   0.000   5.021
------------------------------------------------
tot      160.621 307.582  88.559 556.762
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.004   0.004
  2       -0.000   0.000   0.003   0.003
  3        0.000  -0.001   0.442   0.441
  4        0.000   0.001   0.360   0.361
  5        0.000  -0.000   0.004   0.004
  6       -0.000   0.000   0.003   0.003
  7       -0.000   0.000   0.000   0.000
  8        0.000  -0.000   0.001   0.001
  9        0.000   0.000   0.001   0.001
 10       -0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.004   0.004
 12        0.000  -0.000   0.005   0.005
 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       -0.003   0.002   0.000  -0.000
 38        0.000   0.000   0.000   0.001
 39       -0.000  -0.000   0.000  -0.001
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.001
 43       -0.000  -0.000   0.000  -0.001
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.001   0.000  -0.001
 46        0.000   0.000   0.000   0.000
 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   0.000
 52       -0.000  -0.000   0.000  -0.001
 53        0.000   0.000   0.000   0.000
 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  -0.001
 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  -0.001
 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  -0.000   0.000  -0.000
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  -0.002   0.000  -0.002
115        0.000  -0.001   0.000  -0.001
116       -0.000  -0.006   0.000  -0.006
117        0.000  -0.004   0.000  -0.004
118        0.000  -0.006   0.000  -0.006
119       -0.000   0.006   0.000   0.006
120        0.000  -0.006   0.000  -0.006
121       -0.000   0.006   0.000   0.006
122       -0.000   0.006   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   0.007   0.000   0.006
127        0.000  -0.007   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  -0.007   0.000  -0.006
131       -0.000   0.007   0.000   0.006
132        0.000  -0.006   0.000  -0.006
133       -0.000   0.007   0.000   0.007
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  -0.001   0.000  -0.001
139       -0.000  -0.003   0.000  -0.003
140        0.000  -0.004   0.000  -0.003
141       -0.000  -0.007   0.000  -0.007
142       -0.000   0.006   0.000   0.006
143        0.000  -0.006   0.000  -0.006
144        0.000  -0.007   0.000  -0.006
145       -0.000   0.007   0.000   0.006
146        0.000  -0.007   0.000  -0.006
147       -0.000   0.007   0.000   0.006
148       -0.000   0.006   0.000   0.006
149        0.000  -0.006   0.000  -0.006
150       -0.000   0.006   0.000   0.006
151        0.000  -0.006   0.000  -0.006
152        0.000  -0.007   0.000  -0.006
153       -0.000   0.007   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
157        0.000  -0.006   0.000  -0.006
158        0.002   0.163   0.000   0.165
------------------------------------------------
tot       -0.001   0.131   0.828   0.958
 
    FORLOC:  cpu time    0.1587: real time    0.1600
    FORNL :  cpu time    5.8696: real time    5.8757
    STRESS:  cpu time    7.0902: real time    7.0945
    FORCOR:  cpu time    0.7967: real time    0.7975
    OFIELD:  cpu time    0.0015: real time    0.0016

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

         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)   -9.49722

 E6    (eV) :    -6.5321
 E8    (eV) :    -2.9651
 % E8        : 31.22
    FORVDW:  cpu time    1.3089: real time    1.3983

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   517.95813   517.95813   517.95813
  Ewald   10008.26141 10844.26986 10847.46688     6.78154   203.64105    37.49542
  Hartree 22667.91318 23429.42198 23322.53920     1.87089   250.04167    19.07761
  E(xc)   -3175.98586 -3175.89912 -3175.45800    -0.00534    -0.15163     0.07579
  Local  -42706.94491-44307.45055-44188.25734    -9.17365  -449.06721   -52.44921
  n-local -1567.38532 -1567.03253 -1564.54738    -0.51851    -4.18861    -0.32812
  augment  2168.28042  2173.63945  2168.61445     2.12391     3.73883     0.13857
  Kinetic 12093.66596 12090.66016 12077.74927    -1.06866    -4.07104    -3.91687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.27471    -5.30425    -5.33295    -0.00049     0.03132    -0.00185
  -------------------------------------------------------------------------------------
  Total       0.48830     0.26314     0.73224     0.00969    -0.02561     0.09134
  in kB       0.17497     0.09429     0.26238     0.00347    -0.00918     0.03273
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  length of vectors
    18.491600000 18.491700000 18.492000000     0.066230880  0.066230455  0.066230115


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.655E+03 0.111E+01 -.140E+01   -.653E+03 -.110E+01 0.139E+01   -.192E+01 -.557E-02 0.466E-02
   -.655E+03 0.981E+00 -.133E+01   0.653E+03 -.971E+00 0.132E+01   0.192E+01 -.570E-02 0.510E-02
   0.953E+00 0.250E+03 -.347E+03   -.109E+01 -.254E+03 0.351E+03   0.134E+00 0.311E+01 -.360E+01
   -.342E+00 -.390E+03 0.549E+03   0.313E+00 0.389E+03 -.548E+03   0.312E-01 0.964E+00 -.118E+01
   0.323E+03 -.178E+03 -.531E+03   -.322E+03 0.177E+03 0.530E+03   -.934E+00 0.530E+00 0.156E+01
   -.330E+03 0.196E+03 0.540E+03   0.330E+03 -.196E+03 -.538E+03   0.973E+00 -.568E+00 -.157E+01
   0.331E+03 -.574E+03 -.501E+01   -.330E+03 0.573E+03 0.502E+01   -.963E+00 0.168E+01 -.698E-02
   -.322E+03 0.560E+03 -.923E+01   0.321E+03 -.559E+03 0.925E+01   0.965E+00 -.166E+01 -.975E-02
   0.322E+03 0.560E+03 -.980E+01   -.321E+03 -.558E+03 0.984E+01   -.966E+00 -.166E+01 -.290E-01
   -.331E+03 -.575E+03 -.600E+01   0.330E+03 0.574E+03 0.603E+01   0.959E+00 0.167E+01 -.195E-01
   0.330E+03 0.198E+03 0.540E+03   -.330E+03 -.197E+03 -.539E+03   -.973E+00 -.573E+00 -.156E+01
   -.323E+03 -.177E+03 -.531E+03   0.322E+03 0.176E+03 0.530E+03   0.930E+00 0.521E+00 0.155E+01
   0.739E+02 -.315E+02 -.344E+02   -.791E+02 0.324E+02 0.373E+02   0.521E+01 -.860E+00 -.289E+01
   -.742E+02 0.324E+02 0.343E+02   0.794E+02 -.333E+02 -.372E+02   -.521E+01 0.877E+00 0.288E+01
   -.742E+02 -.432E+02 -.191E+02   0.795E+02 0.462E+02 0.190E+02   -.521E+01 -.301E+01 0.131E+00
   0.738E+02 0.430E+02 0.182E+02   -.790E+02 -.460E+02 -.180E+02   0.521E+01 0.301E+01 -.155E+00
   -.979E+01 -.667E+01 0.880E+02   0.117E+02 0.771E+01 -.936E+02   -.191E+01 -.104E+01 0.560E+01
   0.589E+01 0.799E+01 -.837E+02   -.774E+01 -.910E+01 0.894E+02   0.185E+01 0.112E+01 -.564E+01
   0.524E+01 0.766E+02 -.349E+02   -.702E+01 -.816E+02 0.379E+02   0.177E+01 0.494E+01 -.296E+01
   -.951E+01 -.806E+02 0.355E+02   0.114E+02 0.856E+02 -.384E+02   -.192E+01 -.494E+01 0.283E+01
   0.654E+02 -.487E+02 -.342E+02   -.687E+02 0.528E+02 0.370E+02   0.336E+01 -.412E+01 -.282E+01
   -.653E+02 0.485E+02 0.345E+02   0.687E+02 -.525E+02 -.374E+02   -.336E+01 0.404E+01 0.293E+01
   0.743E+02 -.432E+02 -.191E+02   -.795E+02 0.462E+02 0.190E+02   0.521E+01 -.301E+01 0.134E+00
   -.738E+02 0.430E+02 0.182E+02   0.791E+02 -.460E+02 -.181E+02   -.521E+01 0.301E+01 -.152E+00
   -.654E+02 -.487E+02 -.342E+02   0.687E+02 0.529E+02 0.370E+02   -.336E+01 -.413E+01 -.281E+01
   0.653E+02 0.485E+02 0.345E+02   -.687E+02 -.525E+02 -.375E+02   0.335E+01 0.403E+01 0.294E+01
   -.516E+01 0.766E+02 -.351E+02   0.695E+01 -.815E+02 0.380E+02   -.179E+01 0.495E+01 -.294E+01
   0.963E+01 -.808E+02 0.355E+02   -.115E+02 0.857E+02 -.383E+02   0.191E+01 -.494E+01 0.285E+01
   -.935E-03 0.110E+02 0.872E+02   -.649E-03 -.131E+02 -.928E+02   0.148E-02 0.214E+01 0.562E+01
   0.248E-02 -.105E+02 -.864E+02   -.437E-02 0.126E+02 0.920E+02   0.175E-02 -.218E+01 -.561E+01
   -.739E+02 -.315E+02 -.344E+02   0.791E+02 0.324E+02 0.373E+02   -.521E+01 -.858E+00 -.288E+01
   0.742E+02 0.324E+02 0.343E+02   -.794E+02 -.333E+02 -.372E+02   0.521E+01 0.880E+00 0.288E+01
   0.173E-01 0.849E+02 -.192E+02   -.171E-01 -.909E+02 0.191E+02   0.219E-04 0.601E+01 0.170E+00
   -.815E-02 -.859E+02 0.187E+02   0.865E-02 0.919E+02 -.186E+02   -.191E-03 -.602E+01 -.148E+00
   0.971E+01 -.682E+01 0.879E+02   -.116E+02 0.784E+01 -.935E+02   0.193E+01 -.102E+01 0.560E+01
   -.583E+01 0.786E+01 -.839E+02   0.767E+01 -.898E+01 0.895E+02   -.184E+01 0.112E+01 -.565E+01
   -.239E+02 0.608E+01 -.140E+03   0.261E+02 -.178E+01 0.146E+03   -.212E+01 -.428E+01 -.650E+01
   -.335E-01 -.253E+02 0.217E+03   0.338E-01 0.240E+02 -.222E+03   -.320E-03 0.133E+01 0.549E+01
   -.532E-01 0.271E+02 -.218E+03   0.537E-01 -.258E+02 0.223E+03   -.559E-03 -.134E+01 -.551E+01
   -.317E-01 0.196E+03 -.981E+02   0.325E-01 -.202E+03 0.987E+02   -.703E-03 0.562E+01 -.573E+00
   0.173E-01 -.196E+03 0.960E+02   -.176E-01 0.202E+03 -.966E+02   0.270E-03 -.562E+01 0.572E+00
   0.201E+03 -.106E+03 -.480E+02   -.205E+03 0.109E+03 0.505E+02   0.376E+01 -.353E+01 -.249E+01
   -.201E+03 0.801E+02 0.841E+02   0.205E+03 -.836E+02 -.866E+02   -.375E+01 0.351E+01 0.242E+01
   -.201E+03 -.103E+03 -.506E+02   0.204E+03 0.107E+03 0.531E+02   -.373E+01 -.351E+01 -.245E+01
   0.201E+03 0.810E+02 0.817E+02   -.204E+03 -.844E+02 -.841E+02   0.369E+01 0.346E+01 0.236E+01
   0.223E+02 0.210E+03 -.576E+02   -.211E+02 -.215E+03 0.601E+02   -.115E+01 0.490E+01 -.244E+01
   -.284E+02 -.206E+03 0.657E+02   0.273E+02 0.211E+03 -.681E+02   0.113E+01 -.495E+01 0.246E+01
   -.170E+03 -.101E+03 -.979E+02   0.174E+03 0.104E+03 0.985E+02   -.487E+01 -.281E+01 -.553E+00
   0.172E+03 0.973E+02 0.953E+02   -.177E+03 -.100E+03 -.959E+02   0.488E+01 0.282E+01 0.600E+00
   -.295E+02 0.594E+01 0.216E+03   0.284E+02 -.527E+01 -.221E+03   0.111E+01 -.678E+00 0.547E+01
   0.226E+02 -.154E+02 -.217E+03   -.215E+02 0.148E+02 0.223E+03   -.116E+01 0.668E+00 -.549E+01
   0.292E+02 0.661E+01 0.216E+03   -.281E+02 -.595E+01 -.221E+03   -.111E+01 -.666E+00 0.547E+01
   -.228E+02 -.154E+02 -.217E+03   0.216E+02 0.148E+02 0.223E+03   0.114E+01 0.660E+00 -.548E+01
   -.172E+03 -.122E+03 -.601E+02   0.177E+03 0.124E+03 0.625E+02   -.487E+01 -.150E+01 -.246E+01
   0.170E+03 0.126E+03 0.626E+02   -.175E+03 -.127E+03 -.651E+02   0.488E+01 0.144E+01 0.247E+01
   0.172E+03 -.122E+03 -.600E+02   -.177E+03 0.124E+03 0.624E+02   0.487E+01 -.151E+01 -.246E+01
   -.170E+03 0.126E+03 0.627E+02   0.175E+03 -.127E+03 -.652E+02   -.487E+01 0.143E+01 0.247E+01
   0.170E+03 -.101E+03 -.977E+02   -.175E+03 0.104E+03 0.983E+02   0.487E+01 -.281E+01 -.535E+00
   -.172E+03 0.973E+02 0.950E+02   0.177E+03 -.100E+03 -.956E+02   -.488E+01 0.282E+01 0.598E+00
   -.221E+02 0.210E+03 -.572E+02   0.209E+02 -.215E+03 0.596E+02   0.115E+01 0.490E+01 -.243E+01
   0.287E+02 -.206E+03 0.660E+02   -.275E+02 0.210E+03 -.685E+02   -.113E+01 -.498E+01 0.247E+01
   -.754E-01 -.839E+02 0.475E+02   0.773E-01 0.838E+02 -.483E+02   -.197E-02 0.559E-01 0.806E+00
   -.516E-01 0.857E+02 -.481E+02   0.518E-01 -.857E+02 0.489E+02   -.333E-03 -.701E-01 -.816E+00
   -.648E-02 0.166E+02 -.968E+02   0.689E-02 -.174E+02 0.971E+02   -.332E-03 0.779E+00 -.209E+00
   -.252E-01 -.168E+02 0.949E+02   0.271E-01 0.176E+02 -.951E+02   -.170E-02 -.774E+00 0.215E+00
   0.945E+02 0.207E+02 0.288E+02   -.952E+02 -.202E+02 -.285E+02   0.723E+00 -.520E+00 -.358E+00
   -.947E+02 -.340E+02 -.106E+02   0.954E+02 0.335E+02 0.102E+02   -.710E+00 0.523E+00 0.341E+00
   -.945E+02 0.211E+02 0.285E+02   0.951E+02 -.206E+02 -.282E+02   -.690E+00 -.502E+00 -.312E+00
   0.948E+02 -.338E+02 -.112E+02   -.955E+02 0.333E+02 0.109E+02   0.672E+00 0.477E+00 0.310E+00
   0.742E+02 0.566E+02 0.268E+02   -.742E+02 -.573E+02 -.265E+02   -.207E-01 0.699E+00 -.277E+00
   -.795E+02 -.571E+02 -.172E+02   0.794E+02 0.579E+02 0.169E+02   0.482E-01 -.749E+00 0.276E+00
   -.151E+02 -.106E+02 -.964E+02   0.158E+02 0.110E+02 0.966E+02   -.677E+00 -.381E+00 -.203E+00
   0.158E+02 0.927E+01 0.951E+02   -.165E+02 -.967E+01 -.954E+02   0.675E+00 0.408E+00 0.219E+00
   -.804E+02 0.341E+02 0.488E+02   0.804E+02 -.341E+02 -.496E+02   0.126E-01 -.514E-01 0.781E+00
   0.747E+02 -.440E+02 -.448E+02   -.746E+02 0.440E+02 0.456E+02   -.441E-01 0.263E-01 -.803E+00
   0.800E+02 0.347E+02 0.484E+02   -.800E+02 -.347E+02 -.492E+02   -.242E-01 -.344E-01 0.778E+00
   -.747E+02 -.439E+02 -.449E+02   0.747E+02 0.439E+02 0.457E+02   0.347E-01 0.356E-01 -.781E+00
   -.158E+02 -.929E+02 0.229E+02   0.165E+02 0.932E+02 -.226E+02   -.673E+00 -.346E+00 -.310E+00
   0.153E+02 0.942E+02 -.225E+02   -.160E+02 -.945E+02 0.222E+02   0.688E+00 0.312E+00 0.285E+00
   0.157E+02 -.928E+02 0.229E+02   -.164E+02 0.932E+02 -.226E+02   0.669E+00 -.347E+00 -.310E+00
   -.153E+02 0.941E+02 -.224E+02   0.160E+02 -.945E+02 0.221E+02   -.686E+00 0.310E+00 0.284E+00
   0.152E+02 -.107E+02 -.964E+02   -.159E+02 0.111E+02 0.966E+02   0.677E+00 -.382E+00 -.204E+00
   -.159E+02 0.925E+01 0.951E+02   0.166E+02 -.965E+01 -.954E+02   -.677E+00 0.407E+00 0.221E+00
   -.741E+02 0.564E+02 0.273E+02   0.740E+02 -.571E+02 -.271E+02   0.277E-01 0.700E+00 -.265E+00
   0.796E+02 -.573E+02 -.169E+02   -.796E+02 0.580E+02 0.166E+02   -.565E-01 -.774E+00 0.281E+00
   0.120E+03 -.106E+03 -.373E+02   -.123E+03 0.106E+03 0.386E+02   0.231E+01 -.339E+00 -.130E+01
   -.121E+03 0.108E+03 0.372E+02   0.124E+03 -.109E+03 -.385E+02   -.231E+01 0.342E+00 0.128E+01
   -.121E+03 -.715E+02 -.898E+02   0.124E+03 0.728E+02 0.897E+02   -.231E+01 -.134E+01 0.104E+00
   0.120E+03 0.705E+02 0.875E+02   -.123E+03 -.718E+02 -.874E+02   0.231E+01 0.134E+01 -.118E+00
   0.332E+02 0.120E+02 0.166E+03   -.323E+02 -.115E+02 -.168E+03   -.848E+00 -.523E+00 0.244E+01
   -.413E+02 -.144E+02 -.151E+03   0.404E+02 0.138E+02 0.153E+03   0.891E+00 0.589E+00 -.265E+01
   -.421E+02 0.147E+03 -.357E+02   0.413E+02 -.149E+03 0.370E+02   0.809E+00 0.216E+01 -.136E+01
   0.341E+02 -.160E+03 0.432E+02   -.332E+02 0.162E+03 -.445E+02   -.875E+00 -.214E+01 0.127E+01
   0.156E+03 -.553E+02 -.356E+02   -.158E+03 0.571E+02 0.369E+02   0.145E+01 -.187E+01 -.127E+01
   -.156E+03 0.519E+02 0.399E+02   0.158E+03 -.538E+02 -.412E+02   -.144E+01 0.182E+01 0.131E+01
   0.121E+03 -.714E+02 -.898E+02   -.124E+03 0.728E+02 0.897E+02   0.231E+01 -.133E+01 0.104E+00
   -.120E+03 0.705E+02 0.876E+02   0.123E+03 -.718E+02 -.875E+02   -.231E+01 0.134E+01 -.116E+00
   -.157E+03 -.556E+02 -.353E+02   0.158E+03 0.575E+02 0.366E+02   -.146E+01 -.188E+01 -.126E+01
   0.156E+03 0.520E+02 0.401E+02   -.158E+03 -.538E+02 -.414E+02   0.143E+01 0.181E+01 0.131E+01
   0.421E+02 0.147E+03 -.359E+02   -.413E+02 -.149E+03 0.373E+02   -.831E+00 0.222E+01 -.139E+01
   -.338E+02 -.160E+03 0.433E+02   0.330E+02 0.162E+03 -.446E+02   0.857E+00 -.213E+01 0.129E+01
   -.187E-01 -.369E+02 0.162E+03   0.190E-01 0.359E+02 -.164E+03   -.451E-03 0.994E+00 0.248E+01
   -.535E-02 0.382E+02 -.160E+03   0.354E-02 -.372E+02 0.162E+03   0.157E-02 -.102E+01 -.249E+01
   -.121E+03 -.106E+03 -.373E+02   0.123E+03 0.106E+03 0.386E+02   -.232E+01 -.340E+00 -.130E+01
   0.121E+03 0.108E+03 0.372E+02   -.124E+03 -.109E+03 -.385E+02   0.231E+01 0.343E+00 0.128E+01
   0.474E-01 0.137E+03 -.897E+02   -.468E-01 -.140E+03 0.896E+02   -.365E-03 0.265E+01 0.117E+00
   -.367E-01 -.140E+03 0.886E+02   0.384E-01 0.143E+03 -.885E+02   -.154E-02 -.267E+01 -.115E+00
   -.333E+02 0.119E+02 0.165E+03   0.325E+02 -.114E+02 -.168E+03   0.866E+00 -.508E+00 0.246E+01
   0.415E+02 -.145E+02 -.151E+03   -.406E+02 0.139E+02 0.154E+03   -.899E+00 0.579E+00 -.267E+01
   0.450E+03 -.442E+02 0.231E+03   -.493E+03 0.463E+02 -.225E+03   0.437E+02 -.214E+01 -.560E+01
   -.451E+03 0.466E+02 -.233E+03   0.494E+03 -.488E+02 0.228E+03   -.437E+02 0.213E+01 0.556E+01
   0.450E+03 -.203E+03 0.119E+03   -.493E+03 0.197E+03 -.119E+03   0.437E+02 0.599E+01 0.149E+00
   -.451E+03 0.204E+03 -.122E+03   0.495E+03 -.198E+03 0.122E+03   -.437E+02 -.596E+01 -.165E+00
   -.250E+03 0.330E+03 -.240E+03   0.247E+03 -.353E+03 0.281E+03   0.273E+01 0.231E+02 -.402E+02
   0.222E+03 -.357E+03 0.328E+03   -.219E+03 0.377E+03 -.366E+03   -.340E+01 -.207E+02 0.388E+02
   -.247E+03 0.117E+03 -.395E+03   0.245E+03 -.146E+03 0.429E+03   0.294E+01 0.293E+02 -.341E+02
   0.222E+03 -.188E+03 0.444E+03   -.219E+03 0.217E+03 -.476E+03   -.334E+01 -.294E+02 0.328E+02
   0.264E+03 0.990E+02 -.421E+03   -.288E+03 -.814E+02 0.454E+03   0.238E+02 -.176E+02 -.327E+02
   -.269E+03 -.921E+02 0.430E+03   0.293E+03 0.746E+02 -.463E+03   -.237E+02 0.176E+02 0.329E+02
   0.491E+02 -.495E+03 -.122E+03   -.761E+02 0.530E+03 0.122E+03   0.270E+02 -.349E+02 -.254E+00
   -.445E+02 0.491E+03 0.115E+03   0.716E+02 -.526E+03 -.115E+03   -.271E+02 0.349E+02 0.154E+00
   -.270E+03 -.376E+03 0.230E+03   0.294E+03 0.413E+03 -.225E+03   -.238E+02 -.369E+02 -.566E+01
   0.264E+03 0.364E+03 -.234E+03   -.288E+03 -.401E+03 0.228E+03   0.238E+02 0.367E+02 0.566E+01
   0.186E+03 -.417E+03 -.233E+03   -.206E+03 0.456E+03 0.227E+03   0.200E+02 -.390E+02 0.557E+01
   -.176E+03 0.403E+03 0.227E+03   0.196E+03 -.442E+03 -.221E+03   -.200E+02 0.389E+02 -.550E+01
   0.401E+03 0.225E+02 -.309E+03   -.417E+03 -.900E+01 0.348E+03   0.167E+02 -.135E+02 -.386E+02
   -.404E+03 -.133E+02 0.312E+03   0.421E+03 -.263E+00 -.350E+03   -.168E+02 0.135E+02 0.385E+02
   0.488E+02 0.281E+03 0.426E+03   -.758E+02 -.293E+03 -.459E+03   0.270E+02 0.119E+02 0.328E+02
   -.450E+02 -.272E+03 -.425E+03   0.721E+02 0.284E+03 0.458E+03   -.271E+02 -.118E+02 -.329E+02
   -.404E+03 -.290E+03 0.116E+03   0.421E+03 0.331E+03 -.116E+03   -.168E+02 -.408E+02 0.878E-02
   0.401E+03 0.283E+03 -.124E+03   -.417E+03 -.324E+03 0.124E+03   0.166E+02 0.409E+02 -.102E+00
   0.186E+03 0.358E+03 0.316E+03   -.206E+03 -.366E+03 -.355E+03   0.199E+02 0.769E+01 0.387E+02
   -.176E+03 -.348E+03 -.304E+03   0.196E+03 0.356E+03 0.343E+03   -.200E+02 -.793E+01 -.386E+02
   0.451E+03 0.204E+03 -.122E+03   -.494E+03 -.199E+03 0.122E+03   0.437E+02 -.596E+01 -.167E+00
   -.450E+03 -.203E+03 0.119E+03   0.493E+03 0.197E+03 -.119E+03   -.437E+02 0.599E+01 0.154E+00
   0.451E+03 0.467E+02 -.233E+03   -.494E+03 -.489E+02 0.228E+03   0.437E+02 0.214E+01 0.555E+01
   -.450E+03 -.442E+02 0.231E+03   0.493E+03 0.463E+02 -.225E+03   -.437E+02 -.214E+01 -.560E+01
   -.220E+03 -.189E+03 0.447E+03   0.216E+03 0.219E+03 -.480E+03   0.359E+01 -.293E+02 0.327E+02
   0.249E+03 0.116E+03 -.392E+03   -.247E+03 -.145E+03 0.427E+03   -.268E+01 0.297E+02 -.347E+02
   -.224E+03 -.354E+03 0.324E+03   0.220E+03 0.374E+03 -.363E+03   0.334E+01 -.207E+02 0.391E+02
   0.248E+03 0.333E+03 -.242E+03   -.245E+03 -.356E+03 0.283E+03   -.297E+01 0.232E+02 -.402E+02
   0.270E+03 -.375E+03 0.230E+03   -.294E+03 0.412E+03 -.225E+03   0.237E+02 -.369E+02 -.566E+01
   -.264E+03 0.364E+03 -.234E+03   0.288E+03 -.401E+03 0.228E+03   -.237E+02 0.367E+02 0.567E+01
   0.450E+02 -.272E+03 -.425E+03   -.721E+02 0.284E+03 0.458E+03   0.271E+02 -.118E+02 -.328E+02
   -.489E+02 0.280E+03 0.426E+03   0.758E+02 -.292E+03 -.459E+03   -.270E+02 0.119E+02 0.328E+02
   -.264E+03 0.990E+02 -.420E+03   0.288E+03 -.814E+02 0.453E+03   -.238E+02 -.176E+02 -.327E+02
   0.269E+03 -.919E+02 0.431E+03   -.293E+03 0.744E+02 -.463E+03   0.237E+02 0.175E+02 0.329E+02
   0.176E+03 -.348E+03 -.305E+03   -.196E+03 0.356E+03 0.343E+03   0.200E+02 -.788E+01 -.386E+02
   -.186E+03 0.358E+03 0.316E+03   0.206E+03 -.366E+03 -.355E+03   -.199E+02 0.771E+01 0.387E+02
   0.404E+03 -.290E+03 0.116E+03   -.421E+03 0.331E+03 -.116E+03   0.168E+02 -.408E+02 -.333E-01
   -.400E+03 0.284E+03 -.124E+03   0.417E+03 -.324E+03 0.124E+03   -.166E+02 0.409E+02 -.470E-01
   0.443E+02 0.491E+03 0.115E+03   -.714E+02 -.526E+03 -.115E+03   0.271E+02 0.349E+02 0.206E+00
   -.490E+02 -.496E+03 -.122E+03   0.760E+02 0.530E+03 0.123E+03   -.270E+02 -.349E+02 -.382E+00
   -.401E+03 0.226E+02 -.309E+03   0.417E+03 -.911E+01 0.348E+03   -.167E+02 -.135E+02 -.387E+02
   0.404E+03 -.127E+02 0.312E+03   -.421E+03 -.870E+00 -.350E+03   0.168E+02 0.135E+02 0.385E+02
   0.175E+03 0.403E+03 0.227E+03   -.195E+03 -.442E+03 -.221E+03   0.199E+02 0.389E+02 -.547E+01
   -.186E+03 -.417E+03 -.233E+03   0.206E+03 0.456E+03 0.227E+03   -.200E+02 -.390E+02 0.552E+01
   0.155E+02 0.414E+03 -.500E+03   -.262E+02 -.447E+03 0.483E+03   0.107E+02 0.328E+02 0.177E+02
 -----------------------------------------------------------------------------------------------
   -.871E+01 -.368E+02 0.695E+00   0.369E-12 0.341E-12 -.455E-12   0.871E+01 0.368E+02 -.707E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.63456     10.67803      7.54392        -0.000138      0.002225     -0.003891
     10.34709     10.67821      7.54384         0.000261      0.002194     -0.003766
     18.48834     15.29997      1.00293        -0.000435      0.011243     -0.016613
     18.48904      5.91940     14.26375        -0.000183      0.006483     -0.007840
     22.57021      8.31971      0.88545        -0.003892     -0.002757      0.003333
     14.42653     13.01929     14.18540        -0.003254     -0.001314      0.002249
     22.55521      3.63547      7.55054         0.002689     -0.001749      0.001847
     14.41126     17.74097      7.54743         0.003580     -0.002710      0.003798
     22.57138     17.74171      7.55199        -0.003029     -0.002780      0.006233
     14.42871      3.63611      7.55603        -0.002293     -0.002061      0.004366
     22.55213     13.01297     14.18577         0.002296     -0.003544      0.003182
     14.40867      8.31374      0.88550         0.003050     -0.005070      0.004268
      7.08909      9.72239      3.53843        -0.000045     -0.000487     -0.000957
     29.89175     11.63008     11.54748        -0.000276      0.001476     -0.001632
     11.40092      6.58691      7.98050        -0.000120      0.001444     -0.001325
     25.58103     14.77331      7.11178         0.000051      0.001188      0.000889
      6.54156      3.74633      0.02956        -0.000952      0.004278     -0.000176
     30.47855     17.56521     15.07846        -0.005877      0.000915     -0.000159
     12.00459      1.27391      3.57889        -0.006933      0.000102     -0.002088
     25.02655     20.07098     11.58341        -0.003481     -0.002652     -0.004704
      4.35684      5.01897      3.52154         0.001350     -0.002137      0.002780
     32.62714     16.35552     11.54075        -0.000957     -0.000813      0.002557
      7.09017      6.58643      7.97932         0.000265      0.001319     -0.002143
     29.89200     14.77294      7.11077         0.000161      0.001092      0.000304
     14.13506      5.01891      3.52073        -0.000995     -0.002741      0.003574
     22.84359     16.35290     11.54098         0.000909     -0.000957      0.002974
      6.49302      1.27540      3.56360         0.006972      0.000283     -0.002972
     30.44581     20.07438     11.57247         0.002939     -0.001948     -0.005425
      9.24376      8.47855      0.01824        -0.000114     -0.003344     -0.000017
     27.73536     12.89200     15.06085        -0.000149     -0.001801     -0.000264
     11.40039      9.72070      3.53785         0.000056     -0.001008     -0.000782
     25.58107     11.62854     11.54682        -0.000061      0.000882     -0.001579
      9.24588      2.85331      7.96413         0.000244      0.001012      0.001696
     27.73676     18.50621      7.10987         0.000311      0.001127      0.003836
     11.94373      3.73342      0.03751         0.000305      0.002710      0.000538
     24.98684     17.55683     15.08452         0.005503     -0.000770      0.000902
     18.73037     14.72918      3.25343         0.008875      0.022811     -0.017531
      9.24490     10.20076      5.10364         0.000038      0.000498     -0.002676
     27.73667     11.15243      9.98315        -0.000028      0.001913     -0.001630
      9.24534      8.22032      7.90929         0.000048      0.000538     -0.002625
     27.73637     13.13772      7.18094         0.000061      0.002088     -0.001633
      7.52718      1.44530      1.07271        -0.000055      0.006511     -0.009148
     29.45539     19.85869     14.08611        -0.002495      0.004972     -0.009344
     10.96204      1.43316      1.08958        -0.000793      0.006425     -0.008091
     26.01441     19.85015     14.09800         0.002169      0.005075     -0.008829
      5.03733      5.77603      1.02089        -0.000303     -0.000827      0.000990
     31.96983     15.56080     14.04781        -0.004384     -0.000240      0.000285
      6.74973      3.90577      7.90166         0.000737      0.000307      0.003097
     30.22634     17.46025      7.18673         0.000527      0.000297      0.004165
     13.48373      2.91949      5.11358        -0.003241     -0.000053      0.001533
     23.52562     18.46045      9.99621        -0.000456     -0.001535      0.003028
      5.01167      2.91864      5.10827         0.003761     -0.000042      0.000352
     31.94663     18.46066      9.99091         0.000482     -0.001266      0.001382
      6.75451      8.75584      1.02966        -0.000557     -0.004023      0.001053
     30.23237     12.59619     14.04852        -0.001001     -0.003105      0.000614
     11.73344      8.75166      1.02972        -0.000722     -0.005210      0.001855
     25.23874     12.59278     14.04844         0.001131     -0.004709      0.000619
     11.74212      3.90625      7.90518        -0.000431      0.000263      0.004665
     25.24727     17.46063      7.18887        -0.000125      0.000230      0.005779
     13.44993      5.76922      1.02118        -0.000495     -0.002954      0.001783
     23.49880     15.55449     14.04826         0.004010     -0.000617      0.000435
      9.24477      9.79680      3.67515        -0.000044     -0.001922     -0.001317
     27.73645     11.55748     11.41001        -0.000167      0.000500     -0.001369
      9.24551      6.73988      8.00241         0.000074      0.000935     -0.000665
     27.73647     14.61905      7.08560         0.000115      0.001635      0.001751
      6.58961      2.39807      1.71938         0.004096      0.000369     -0.002497
     30.39487     18.93101     13.40629        -0.006356      0.001208     -0.000756
     11.90105      2.38915      1.73119        -0.004023     -0.000235     -0.000967
     25.07418     18.92409     13.41498         0.005834      0.000296      0.000933
      5.38343      4.49792      1.69318         0.000958     -0.000333      0.002562
     31.61914     16.84325     13.38905        -0.005337      0.000468      0.003037
      8.03448      4.64318      7.99512         0.000145      0.000916     -0.000167
     28.94686     16.71668      7.08679         0.000371      0.001129      0.002046
     13.13210      3.11179      3.68585        -0.004332     -0.003613      0.001901
     23.86886     18.25152     11.42525         0.000971     -0.003373      0.002708
      5.36270      3.11274      3.67991         0.004618     -0.003037      0.000364
     31.60239     18.25395     11.42004        -0.001215     -0.002770      0.001343
      8.03402      9.09723      1.69773        -0.000550     -0.002218     -0.000512
     28.94716     12.26318     13.38462        -0.000331     -0.000165     -0.000928
     10.45442      9.09554      1.69761         0.000111     -0.002500     -0.000397
     26.52450     12.26187     13.38439        -0.000144     -0.000415     -0.000938
     10.45708      4.64344      7.99644         0.000174      0.000962      0.000023
     26.52648     16.71690      7.08747        -0.000040      0.001231      0.002310
     13.10514      4.49144      1.69591        -0.001198     -0.001657      0.003525
     23.84917     16.83743     13.39144         0.005151     -0.000500      0.004066
      8.03134      9.56587      3.01664        -0.000165     -0.001728     -0.000870
     28.94934     11.78978     12.06785        -0.000290      0.000414     -0.001389
     10.45872      6.04271      8.00318         0.000162      0.001096     -0.000442
     26.52334     15.31724      7.08475         0.000002      0.001398      0.001885
      6.19533      3.55976      1.04455         0.002406      0.000837     -0.001645
     30.81007     17.76633     14.06126        -0.006168      0.001597     -0.001404
     12.32465      2.16617      3.04484        -0.004254      0.001137     -0.002004
     24.67959     19.17534     12.09554         0.003066     -0.000335      0.000516
      4.96532      4.27509      3.01061         0.001864     -0.000928      0.000950
     32.01894     17.08632     12.07055        -0.002414     -0.000549      0.001146
      8.03248      6.04243      8.00239         0.000089      0.001098     -0.000801
     28.94975     15.31702      7.08421         0.000247      0.001316      0.001620
     13.52659      4.27276      3.01313        -0.001605     -0.001505      0.002005
     23.45119     17.08264     12.07292         0.002228     -0.001172      0.002348
      6.16993      2.16975      3.03429         0.004575      0.001030     -0.003016
     30.79135     19.17965     12.08719        -0.003414      0.000055     -0.000943
      9.24404      8.86538      1.03540        -0.000127     -0.002720     -0.000211
     27.73565     12.49914     14.04573        -0.000255     -0.000834     -0.000680
     10.45786      9.56471      3.01639         0.000105     -0.001959     -0.000758
     26.52317     11.78882     12.06754        -0.000037      0.000223     -0.001286
      9.24584      3.94131      7.99402         0.000214      0.001127      0.000660
     27.73673     17.41827      7.08413         0.000156      0.001155      0.002895
     12.29275      3.55016      1.05213        -0.002612      0.000146     -0.001026
     24.65729     17.75899     14.06692         0.005781      0.000626     -0.000329
     26.60350     10.34524      5.68823         0.000771      0.001145     -0.002670
     10.37828     11.00843      9.39908         0.000264      0.001394     -0.001013
     26.60334     12.53855      7.23957         0.000666      0.002119     -0.002270
     10.37851      8.81896      7.85072         0.000278      0.000240     -0.001840
     19.83253     14.22160      0.17166        -0.002855      0.004106      0.002216
     17.17456      7.04345     14.98218         0.005186      0.001535     -0.006906
     19.82160     16.43466      1.77492        -0.004357     -0.003323     -0.002806
     17.17078      4.86565     13.44706         0.003379      0.005934     -0.000713
     22.83712      6.63076      1.68168        -0.001630     -0.000212      0.000274
     14.16661     14.70613     13.38284        -0.006637      0.004462      0.005298
     24.15653      4.58916      7.84758         0.000053     -0.000715      0.000301
     12.82071     16.78028      7.24581         0.001215     -0.000886      0.003220
     14.17120      3.83111      5.69764        -0.005531     -0.005585     -0.000687
     22.83433     17.55315      9.40842        -0.002325     -0.001130      0.001733
     22.25782      3.49953      9.40837         0.001425     -0.003005      0.000902
     14.70064     17.88098      5.69236         0.005960     -0.006870      0.002091
     20.94190      7.73943      0.13764        -0.001564     -0.002788      0.000907
     16.05111     13.60861     14.94162        -0.001397      0.000319     -0.000649
     24.15393     12.41416     13.38614         0.001519     -0.001759      0.000622
     12.81938      8.92141      1.69055        -0.000742     -0.003614      0.002954
     16.05315      2.72661      7.25243        -0.001311      0.000900      0.000690
     20.94186     18.64018      7.84618        -0.001398     -0.000092      0.003892
     22.25292     11.30491     14.93232         0.000789     -0.001456      0.004670
     14.69546     10.01544      0.13635         0.006231      0.000823      0.007720
     26.60361      8.81873      7.85076        -0.000196      0.000178     -0.002012
     10.37778     12.53860      7.23951        -0.000449      0.002091     -0.002180
     26.60347     11.00813      9.39906        -0.000406      0.001341     -0.001167
     10.37785     10.34525      5.68816        -0.000605      0.001063     -0.002553
     19.80121      4.87299     13.43725        -0.005385      0.006634     -0.002534
     17.15595     16.44631      1.75431         0.001480     -0.003286     -0.005258
     19.81056      7.03289     14.99925        -0.003206     -0.000363     -0.004961
     17.14983     14.20699      0.18147         0.004191      0.002007      0.003021
     22.81519      3.83010      5.69244         0.005887     -0.005819     -0.001616
     14.14550     17.55226      9.40420         0.002511     -0.001253      0.000419
     24.16014      8.92679      1.69028        -0.000751     -0.002784      0.002090
     12.82565     12.41900     13.38597        -0.001153     -0.000233      0.001020
     14.14202      6.62445      1.68118         0.000969     -0.002283      0.000547
     22.81108     14.69948     13.38289         0.006451      0.004654      0.004981
     22.28209     10.02216      0.13602        -0.005978      0.000601      0.007014
     14.72530     11.31200     14.93190        -0.001149      0.000264      0.003281
     20.93018      2.72629      7.24977         0.001840      0.000986     -0.000315
     16.04057     18.63979      7.84218         0.001312     -0.000448      0.002885
     24.16120     16.78070      7.24804        -0.000305     -0.000967      0.004583
     12.82707      4.58954      7.85345         0.000056     -0.000624      0.001559
     16.03760      7.73541      0.13777         0.002352     -0.004210      0.000732
     20.92765     13.60342     14.94209        -0.000035     -0.000303      0.000188
     22.28549     17.88110      5.69710        -0.005791     -0.007822      0.002853
     14.72414      3.49968      9.41424        -0.001250     -0.003795      0.002399
     18.47239     14.19451      2.47501        -0.001325      0.007718     -0.009314
 -----------------------------------------------------------------------------------
    total drift:                                0.000892      0.003008     -0.011355


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1170.37695454 eV

  energy  without entropy=    -1170.37608617  energy(sigma->0) =    -1170.37652035
 


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


    POTLOK:  cpu time    0.7824: real time    0.7829


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


 stress matrix after NEB project (eV)
      0.48830      0.00969      0.09134
      0.00969      0.26314     -0.02561
      0.09134     -0.02561      0.73224
  FORCES: max atom, RMS     0.030108    0.005621
  FORCE total and by dimension    0.070653    0.022811
  Stress total and by dimension    0.928463    0.732241
 writing wavefunctions
     LOOP+:  cpu time  166.9225: real time  167.4754
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.417   0.525   7.394   8.336
  2        0.417   0.525   7.394   8.336
  3        0.430   0.653   7.234   8.317
  4        0.442   0.536   7.383   8.361
  5        0.418   0.527   7.395   8.339
  6        0.416   0.522   7.393   8.331
  7        0.416   0.522   7.394   8.332
  8        0.418   0.527   7.396   8.341
  9        0.418   0.528   7.397   8.342
 10        0.416   0.522   7.393   8.332
 11        0.416   0.522   7.393   8.330
 12        0.418   0.528   7.395   8.340
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.634   0.049   0.000   0.683
 19        0.637   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.684
 28        0.636   0.048   0.000   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.684
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.634   0.049   0.000   0.683
 37        0.625   0.115   0.000   0.741
 38        0.863   1.706   0.000   2.569
 39        0.863   1.707   0.000   2.570
 40        0.863   1.707   0.000   2.570
 41        0.863   1.706   0.000   2.569
 42        0.865   1.708   0.000   2.573
 43        0.865   1.709   0.000   2.575
 44        0.864   1.707   0.000   2.571
 45        0.865   1.709   0.000   2.574
 46        0.863   1.706   0.000   2.569
 47        0.863   1.707   0.000   2.570
 48        0.863   1.706   0.000   2.569
 49        0.863   1.707   0.000   2.570
 50        0.863   1.708   0.000   2.571
 51        0.863   1.706   0.000   2.569
 52        0.863   1.707   0.000   2.571
 53        0.863   1.706   0.000   2.569
 54        0.863   1.707   0.000   2.570
 55        0.863   1.706   0.000   2.569
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.863   1.707   0.000   2.570
 60        0.863   1.706   0.000   2.569
 61        0.863   1.707   0.000   2.570
 62        0.865   1.785   0.000   2.651
 63        0.866   1.787   0.000   2.653
 64        0.866   1.787   0.000   2.652
 65        0.865   1.785   0.000   2.651
 66        0.865   1.786   0.000   2.651
 67        0.865   1.786   0.000   2.651
 68        0.865   1.785   0.000   2.651
 69        0.866   1.785   0.000   2.651
 70        0.865   1.784   0.000   2.650
 71        0.866   1.786   0.000   2.652
 72        0.865   1.785   0.000   2.651
 73        0.866   1.787   0.000   2.653
 74        0.866   1.787   0.000   2.654
 75        0.865   1.785   0.000   2.650
 76        0.866   1.787   0.000   2.653
 77        0.865   1.785   0.000   2.650
 78        0.866   1.787   0.000   2.653
 79        0.865   1.785   0.000   2.651
 80        0.866   1.787   0.000   2.652
 81        0.865   1.785   0.000   2.651
 82        0.865   1.785   0.000   2.651
 83        0.866   1.787   0.000   2.653
 84        0.865   1.784   0.000   2.649
 85        0.866   1.787   0.000   2.653
 86        0.875   1.761   0.000   2.636
 87        0.875   1.762   0.000   2.637
 88        0.875   1.762   0.000   2.637
 89        0.875   1.761   0.000   2.636
 90        0.874   1.761   0.000   2.635
 91        0.875   1.762   0.000   2.637
 92        0.875   1.763   0.000   2.639
 93        0.874   1.761   0.000   2.635
 94        0.875   1.761   0.000   2.636
 95        0.875   1.761   0.000   2.636
 96        0.875   1.762   0.000   2.637
 97        0.875   1.761   0.000   2.636
 98        0.875   1.762   0.000   2.636
 99        0.875   1.762   0.000   2.636
100        0.875   1.762   0.000   2.638
101        0.874   1.761   0.000   2.635
102        0.875   1.763   0.000   2.638
103        0.874   1.761   0.000   2.635
104        0.875   1.761   0.000   2.636
105        0.875   1.762   0.000   2.637
106        0.874   1.761   0.000   2.635
107        0.875   1.763   0.000   2.638
108        0.874   1.760   0.000   2.634
109        0.875   1.762   0.000   2.637
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        1.581   3.534   0.000   5.115
115        1.575   3.553   0.000   5.128
116        1.578   3.538   0.000   5.116
117        1.575   3.551   0.000   5.127
118        1.575   3.549   0.000   5.124
119        1.575   3.548   0.000   5.123
120        1.575   3.549   0.000   5.124
121        1.575   3.550   0.000   5.125
122        1.575   3.549   0.000   5.124
123        1.575   3.550   0.000   5.125
124        1.575   3.549   0.000   5.124
125        1.575   3.550   0.000   5.125
126        1.575   3.549   0.000   5.125
127        1.575   3.549   0.000   5.124
128        1.575   3.548   0.000   5.123
129        1.575   3.550   0.000   5.125
130        1.575   3.549   0.000   5.124
131        1.575   3.550   0.000   5.125
132        1.575   3.548   0.000   5.123
133        1.575   3.550   0.000   5.125
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   3.552   0.000   5.128
139        1.579   3.537   0.000   5.116
140        1.576   3.553   0.000   5.128
141        1.581   3.532   0.000   5.113
142        1.575   3.549   0.000   5.124
143        1.575   3.550   0.000   5.124
144        1.575   3.550   0.000   5.125
145        1.575   3.548   0.000   5.123
146        1.575   3.549   0.000   5.124
147        1.575   3.548   0.000   5.123
148        1.575   3.550   0.000   5.125
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.550   0.000   5.125
152        1.575   3.550   0.000   5.125
153        1.575   3.549   0.000   5.123
154        1.575   3.549   0.000   5.125
155        1.575   3.549   0.000   5.124
156        1.575   3.551   0.000   5.126
157        1.575   3.548   0.000   5.123
158        1.581   3.440   0.000   5.021
------------------------------------------------
tot      160.621 307.582  88.559 556.762
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.004   0.004
  2       -0.000   0.000   0.003   0.003
  3        0.000  -0.001   0.442   0.441
  4        0.000   0.001   0.360   0.361
  5        0.000  -0.000   0.004   0.004
  6       -0.000   0.000   0.003   0.003
  7       -0.000   0.000   0.000   0.000
  8        0.000  -0.000   0.001   0.001
  9        0.000   0.000   0.001   0.001
 10       -0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.004   0.004
 12        0.000  -0.000   0.005   0.005
 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       -0.003   0.002   0.000  -0.000
 38        0.000   0.000   0.000   0.001
 39       -0.000  -0.000   0.000  -0.001
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.001
 43       -0.000  -0.000   0.000  -0.001
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.001   0.000  -0.001
 46        0.000   0.000   0.000   0.000
 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   0.000
 52       -0.000  -0.000   0.000  -0.001
 53        0.000   0.000   0.000   0.000
 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  -0.001
 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  -0.001
 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  -0.000   0.000  -0.000
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  -0.002   0.000  -0.002
115        0.000  -0.001   0.000  -0.001
116       -0.000  -0.006   0.000  -0.006
117        0.000  -0.004   0.000  -0.004
118        0.000  -0.006   0.000  -0.006
119       -0.000   0.006   0.000   0.006
120        0.000  -0.006   0.000  -0.006
121       -0.000   0.006   0.000   0.006
122       -0.000   0.006   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   0.007   0.000   0.006
127        0.000  -0.007   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  -0.007   0.000  -0.006
131       -0.000   0.007   0.000   0.006
132        0.000  -0.006   0.000  -0.006
133       -0.000   0.007   0.000   0.007
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  -0.001   0.000  -0.001
139       -0.000  -0.003   0.000  -0.003
140        0.000  -0.004   0.000  -0.003
141       -0.000  -0.007   0.000  -0.007
142       -0.000   0.006   0.000   0.006
143        0.000  -0.006   0.000  -0.006
144        0.000  -0.007   0.000  -0.006
145       -0.000   0.007   0.000   0.006
146        0.000  -0.007   0.000  -0.006
147       -0.000   0.007   0.000   0.006
148       -0.000   0.006   0.000   0.006
149        0.000  -0.006   0.000  -0.006
150       -0.000   0.006   0.000   0.006
151        0.000  -0.006   0.000  -0.006
152        0.000  -0.007   0.000  -0.006
153       -0.000   0.007   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
157        0.000  -0.006   0.000  -0.006
158        0.002   0.163   0.000   0.165
------------------------------------------------
tot       -0.001   0.131   0.828   0.958
 

 total amount of memory used by VASP on root node   133097. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18717. 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):      285.297
                            User time (sec):      282.051
                          System time (sec):        3.246
                         Elapsed time (sec):      288.317
  
                   Maximum memory used (kb):      418828.
                   Average memory used (kb):           0.
  
                          Minor page faults:       128782
                          Major page faults:            9
                 Voluntary context switches:        12161
