 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.30  23:18:37
 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 Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     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=           1  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=           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
    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 Cr_pv 02Aug2007               :
 energy of atom  1       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.430  0.500  0.500- 109 1.97 135 1.97 133 1.97 111 1.98   2 2.85
   2  0.581  0.500  0.500- 157 1.56 110 1.95 136 1.95 134 1.96 112 1.96   1 2.85
   3  0.449  0.949  0.949-   4 1.91 138 1.97 140 1.97 115 1.97 113 1.97
   4  0.551  0.051  0.051-   3 1.91 114 1.97 116 1.97 139 1.97 137 1.97
   5  0.449  0.950  0.500-   6 1.91 147 1.97 117 1.97 125 1.98 143 1.98
   6  0.551  0.051  0.500-   5 1.91 118 1.97 148 1.97 126 1.98 144 1.98
   7  1.000  0.500  0.050-   8 1.91 123 1.97 141 1.97 149 1.98 119 1.98
   8  0.001  0.500  0.950-   7 1.91 124 1.97 142 1.97 120 1.98 150 1.98
   9  0.449  0.500  0.949-  10 1.91 155 1.97 122 1.97 130 1.98 151 1.98
  10  0.551  0.500  0.050-   9 1.91 156 1.97 121 1.97 152 1.97 129 1.97
  11  1.000  0.050  0.500-  12 1.91 146 1.97 131 1.97 154 1.98 127 1.98
  12  0.000  0.949  0.500-  11 1.91 132 1.97 145 1.97 153 1.98 128 1.98
  13  0.531  0.764  0.527-  85 1.09
  14  0.469  0.237  0.473-  86 1.09
  15  0.469  0.473  0.235-  87 1.09
  16  0.532  0.527  0.765-  88 1.09
  17  0.467  0.995  0.234-  89 1.09
  18  0.533  0.005  0.766-  90 1.09
  19  0.533  0.766  0.005-  91 1.09
  20  0.467  0.234  0.995-  92 1.09
  21  0.239  0.766  0.234-  93 1.09
  22  0.761  0.234  0.766-  94 1.09
  23  0.241  0.473  0.236-  95 1.09
  24  0.760  0.527  0.764-  96 1.09
  25  0.761  0.766  0.234-  97 1.09
  26  0.238  0.234  0.766-  98 1.09
  27  0.239  0.766  0.005-  99 1.09
  28  0.761  0.234  0.995- 100 1.09
  29  0.761  0.993  0.528- 101 1.09
  30  0.241  0.007  0.473- 102 1.09
  31  0.759  0.763  0.526- 103 1.09
  32  0.239  0.235  0.473- 104 1.09
  33  0.240  0.472  0.007- 105 1.09
  34  0.761  0.528  0.993- 106 1.09
  35  0.761  0.995  0.234- 107 1.09
  36  0.239  0.005  0.766- 108 1.09
  37  0.590  0.661  0.523- 109 1.28 136 1.28  61 1.49
  38  0.405  0.338  0.477- 135 1.28 110 1.28  62 1.49
  39  0.407  0.477  0.338- 133 1.28 112 1.28  63 1.49
  40  0.590  0.523  0.662- 111 1.28 134 1.28  64 1.49
  41  0.405  0.929  0.071- 138 1.29 114 1.29  65 1.48
  42  0.595  0.071  0.929- 113 1.29 137 1.29  66 1.48
  43  0.595  0.929  0.071- 139 1.29 115 1.29  67 1.48
  44  0.405  0.071  0.929- 116 1.29 140 1.29  68 1.48
  45  0.405  0.930  0.335- 148 1.29 117 1.29  69 1.48
  46  0.595  0.071  0.665- 118 1.29 147 1.29  70 1.48
  47  0.142  0.476  0.072- 119 1.29 150 1.29  71 1.49
  48  0.858  0.524  0.928- 120 1.29 149 1.29  72 1.48
  49  0.595  0.665  0.070- 121 1.29 155 1.29  73 1.48
  50  0.405  0.335  0.929- 156 1.29 122 1.29  74 1.48
  51  0.141  0.665  0.071- 124 1.29 141 1.29  75 1.48
  52  0.859  0.335  0.929- 142 1.29 123 1.29  76 1.48
  53  0.594  0.928  0.524- 143 1.29 126 1.29  77 1.49
  54  0.407  0.073  0.477- 144 1.29 125 1.29  78 1.49
  55  0.858  0.927  0.523- 128 1.29 154 1.29  79 1.48
  56  0.142  0.072  0.476- 127 1.29 153 1.29  80 1.48
  57  0.407  0.476  0.072- 152 1.29 130 1.29  81 1.48
  58  0.594  0.524  0.928- 151 1.29 129 1.29  82 1.48
  59  0.859  0.929  0.335- 145 1.29 131 1.29  83 1.48
  60  0.141  0.070  0.665- 132 1.29 146 1.29  84 1.48
  61  0.641  0.754  0.528- 103 1.40  85 1.40  37 1.49
  62  0.358  0.246  0.472-  86 1.40 104 1.40  38 1.49
  63  0.359  0.472  0.245-  87 1.40  95 1.40  39 1.49
  64  0.642  0.528  0.755-  96 1.40  88 1.40  40 1.49
  65  0.357  0.886  0.114-  89 1.40  99 1.40  41 1.48
  66  0.643  0.114  0.886-  90 1.40 100 1.40  42 1.48
  67  0.643  0.886  0.114-  91 1.40 107 1.40  43 1.48
  68  0.357  0.114  0.886- 108 1.40  92 1.40  44 1.48
  69  0.357  0.886  0.243-  89 1.40  93 1.40  45 1.48
  70  0.643  0.114  0.757-  94 1.40  90 1.40  46 1.48
  71  0.230  0.471  0.116- 105 1.40  95 1.40  47 1.49
  72  0.771  0.529  0.884- 106 1.40  96 1.40  48 1.48
  73  0.643  0.757  0.114-  91 1.40  97 1.40  49 1.48
  74  0.357  0.243  0.886-  98 1.40  92 1.40  50 1.48
  75  0.228  0.757  0.114-  99 1.40  93 1.40  51 1.48
  76  0.772  0.243  0.886- 100 1.40  94 1.40  52 1.48
  77  0.642  0.884  0.528- 101 1.40  85 1.40  53 1.49
  78  0.359  0.117  0.471- 102 1.40  86 1.40  54 1.49
  79  0.770  0.883  0.528- 101 1.40 103 1.40  55 1.48
  80  0.229  0.116  0.471- 102 1.40 104 1.40  56 1.48
  81  0.358  0.471  0.116- 105 1.40  87 1.40  57 1.48
  82  0.642  0.529  0.884- 106 1.40  88 1.40  58 1.48
  83  0.772  0.886  0.243-  97 1.40 107 1.40  59 1.48
  84  0.228  0.114  0.757- 108 1.40  98 1.40  60 1.48
  85  0.599  0.798  0.528-  13 1.09  77 1.40  61 1.40
  86  0.401  0.203  0.471-  14 1.09  62 1.40  78 1.40
  87  0.402  0.472  0.202-  15 1.09  63 1.40  81 1.40
  88  0.599  0.529  0.798-  16 1.09  82 1.40  64 1.40
  89  0.400  0.929  0.200-  17 1.09  65 1.40  69 1.40
  90  0.600  0.071  0.800-  18 1.09  66 1.40  70 1.40
  91  0.600  0.800  0.071-  19 1.09  73 1.40  67 1.40
  92  0.400  0.200  0.929-  20 1.09  68 1.40  74 1.40
  93  0.271  0.800  0.200-  21 1.09  75 1.40  69 1.40
  94  0.729  0.200  0.800-  22 1.09  70 1.40  76 1.40
  95  0.273  0.471  0.202-  23 1.09  71 1.40  63 1.40
  96  0.728  0.528  0.798-  24 1.09  64 1.40  72 1.40
  97  0.729  0.800  0.200-  25 1.09  83 1.40  73 1.40
  98  0.271  0.200  0.800-  26 1.09  74 1.40  84 1.40
  99  0.271  0.800  0.071-  27 1.09  65 1.40  75 1.40
 100  0.729  0.200  0.929-  28 1.09  76 1.40  66 1.40
 101  0.728  0.926  0.529-  29 1.09  77 1.40  79 1.40
 102  0.273  0.074  0.471-  30 1.09  80 1.40  78 1.40
 103  0.727  0.797  0.528-  31 1.09  61 1.40  79 1.40
 104  0.272  0.202  0.471-  32 1.09  80 1.40  62 1.40
 105  0.272  0.471  0.073-  33 1.09  71 1.40  81 1.40
 106  0.728  0.529  0.927-  34 1.09  82 1.40  72 1.40
 107  0.729  0.929  0.200-  35 1.09  67 1.40  83 1.40
 108  0.271  0.071  0.800-  36 1.09  68 1.40  84 1.40
 109  0.510  0.626  0.521-  37 1.28   1 1.97
 110  0.486  0.378  0.480-  38 1.28   2 1.95
 111  0.510  0.521  0.626-  40 1.28   1 1.98
 112  0.488  0.480  0.378-  39 1.28   2 1.96
 113  0.514  0.993  0.888-  42 1.29   3 1.97
 114  0.486  0.007  0.112-  41 1.29   4 1.97
 115  0.514  0.888  0.993-  43 1.29   3 1.97
 116  0.486  0.112  0.007-  44 1.29   4 1.97
 117  0.367  0.889  0.374-  45 1.29   5 1.97
 118  0.633  0.112  0.626-  46 1.29   6 1.97
 119  0.106  0.480  0.113-  47 1.29   7 1.98
 120  0.895  0.520  0.887-  48 1.29   8 1.98
 121  0.633  0.626  0.112-  49 1.29  10 1.97
 122  0.367  0.374  0.888-  50 1.29   9 1.97
 123  0.895  0.375  0.007-  52 1.29   7 1.97
 124  0.105  0.625  0.993-  51 1.29   8 1.97
 125  0.369  0.995  0.480-  54 1.29   5 1.98
 126  0.632  0.006  0.520-  53 1.29   6 1.98
 127  0.105  0.113  0.480-  56 1.29  11 1.98
 128  0.895  0.887  0.520-  55 1.29  12 1.98
 129  0.632  0.520  0.006-  58 1.29  10 1.97
 130  0.368  0.480  0.994-  57 1.29   9 1.98
 131  0.895  0.007  0.375-  59 1.29  11 1.97
 132  0.105  0.993  0.625-  60 1.29  12 1.97
 133  0.366  0.480  0.374-  39 1.28   1 1.97
 134  0.627  0.519  0.622-  40 1.28   2 1.96
 135  0.364  0.374  0.480-  38 1.28   1 1.97
 136  0.627  0.621  0.519-  37 1.28   2 1.95
 137  0.632  0.112  0.007-  42 1.29   4 1.97
 138  0.368  0.888  0.993-  41 1.29   3 1.97
 139  0.632  0.007  0.112-  43 1.29   4 1.97
 140  0.368  0.993  0.888-  44 1.29   3 1.97
 141  0.105  0.626  0.112-  51 1.29   7 1.97
 142  0.895  0.374  0.888-  52 1.29   8 1.97
 143  0.513  0.887  0.520-  53 1.29   5 1.98
 144  0.488  0.114  0.480-  54 1.29   6 1.98
 145  0.895  0.888  0.374-  59 1.29  12 1.97
 146  0.104  0.112  0.626-  60 1.29  11 1.97
 147  0.513  0.993  0.625-  46 1.29   5 1.97
 148  0.487  0.007  0.375-  45 1.29   6 1.97
 149  0.894  0.520  0.006-  48 1.29   7 1.98
 150  0.106  0.480  0.995-  47 1.29   8 1.98
 151  0.513  0.520  0.887-  58 1.29   9 1.98
 152  0.488  0.480  0.113-  57 1.29  10 1.97
 153  0.106  0.994  0.480-  56 1.29  12 1.98
 154  0.894  0.005  0.520-  55 1.29  11 1.98
 155  0.513  0.625  0.993-  49 1.29   9 1.97
 156  0.487  0.375  0.007-  50 1.29  10 1.97
 157  0.665  0.500  0.502-   2 1.56
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   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=  20337
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  24  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.34, 12.34 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.69, 24.69, 24.69 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Cr  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.  35.06 35.06 35.06*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=  -0.812E-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 =  52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     750.0000    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 =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.20       203.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.885397  1.673157 10.665976  0.783927
  Thomas-Fermi vector in A             =   2.006424
 
 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           85
 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 :     4741.03
      direct lattice vectors                 reciprocal lattice vectors
    18.855500000  0.000000000  0.000000000     0.053034923  0.030618493  0.043292866
    -9.427914984 16.330285975  0.000000000     0.000000000  0.061235915  0.021637831
    -9.427814987 -5.440614059 15.397152388     0.000000000  0.000000000  0.064947074

  length of vectors
    18.855500000 18.856400000 18.856200000     0.074996450  0.064946385  0.064947074


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4741.03
      direct lattice vectors                 reciprocal lattice vectors
    18.855500000  0.000000000  0.000000000     0.053034923  0.030618493  0.043292866
    -9.427914984 16.330285975  0.000000000     0.000000000  0.061235915  0.021637831
    -9.427814987 -5.440614059 15.397152388     0.000000000  0.000000000  0.064947074

  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) 
   0.43016994  0.50007532  0.50025289
   0.58095331  0.49980509  0.50008143
   0.44947738  0.94947969  0.94949115
   0.55050216  0.05050429  0.05051259
   0.44938469  0.95003164  0.49991387
   0.55103677  0.05067586  0.50009637
   0.99986597  0.50004462  0.05048726
   0.00056644  0.49993165  0.94978926
   0.44934218  0.49997224  0.94948466
   0.55080065  0.50007532  0.05022097
   0.99951814  0.05005058  0.50012560
   0.00031252  0.94939394  0.49995543
   0.53109062  0.76439078  0.52685781
   0.46890622  0.23670950  0.47276534
   0.46941505  0.47298697  0.23530845
   0.53181141  0.52729406  0.76473037
   0.46729315  0.99502624  0.23364515
   0.53273755  0.00504111  0.76632027
   0.53271430  0.76635187  0.00501326
   0.46724372  0.23366593  0.99497619
   0.23856159  0.76644700  0.23369581
   0.76145001  0.23372799  0.76635924
   0.24072760  0.47281590  0.23594558
   0.76037444  0.52708499  0.76426275
   0.76140852  0.76629172  0.23362307
   0.23844189  0.23356562  0.76632222
   0.23859932  0.76634641  0.00503730
   0.76134571  0.23364439  0.99499243
   0.76079621  0.99277503  0.52780993
   0.24061094  0.00742461  0.47265363
   0.75899740  0.76316337  0.52613105
   0.23929992  0.23532891  0.47267247
   0.23985036  0.47237490  0.00691232
   0.76078619  0.52761323  0.99319209
   0.76134790  0.99494255  0.23369906
   0.23861964  0.00497763  0.76637418
   0.58985273  0.66136962  0.52262391
   0.40528258  0.33843480  0.47690702
   0.40697478  0.47693199  0.33831580
   0.59038244  0.52300072  0.66183732
   0.40546535  0.92938394  0.07061436
   0.59452479  0.07060087  0.92937899
   0.59452791  0.92937962  0.07063449
   0.40547614  0.07061507  0.92939588
   0.40545548  0.92963235  0.33487621
   0.59466163  0.07072924  0.66512688
   0.14233098  0.47640711  0.07228674
   0.85824114  0.52364523  0.92795341
   0.59461910  0.66513585  0.07046238
   0.40538962  0.33486995  0.92931275
   0.14121897  0.66513828  0.07068840
   0.85896078  0.33490074  0.92949525
   0.59356994  0.92802096  0.52351953
   0.40708655  0.07287325  0.47650889
   0.85772381  0.92725397  0.52342666
   0.14202458  0.07194649  0.47649525
   0.40657820  0.47641749  0.07184186
   0.59379299  0.52364094  0.92805083
   0.85884047  0.92930439  0.33490089
   0.14098474  0.07040859  0.66516066
   0.64071363  0.75419614  0.52765341
   0.35821572  0.24557029  0.47163851
   0.35929269  0.47178463  0.24537264
   0.64157695  0.52825805  0.75476684
   0.35673376  0.88590416  0.11411915
   0.64326295  0.11411570  0.88588199
   0.64325856  0.88587567  0.11413474
   0.35672721  0.11410339  0.88590018
   0.35671146  0.88599768  0.24268319
   0.64332819  0.11417819  0.75734329
   0.22979842  0.47136327  0.11624552
   0.77080653  0.52868668  0.88378160
   0.64329128  0.75731707  0.11406330
   0.35663869  0.24263111  0.88584952
   0.22816521  0.75738292  0.11416721
   0.77187555  0.24270966  0.88592356
   0.64181515  0.88378507  0.52844642
   0.35863972  0.11693099  0.47143328
   0.77014794  0.88307571  0.52827106
   0.22942297  0.11611563  0.47138457
   0.35841339  0.47137463  0.11607926
   0.64232786  0.52873779  0.88415375
   0.77182439  0.88583123  0.24267799
   0.22805405  0.11402010  0.75734848
   0.59858761  0.79785300  0.52814766
   0.40135078  0.20287986  0.47145341
   0.40179608  0.47156967  0.20208152
   0.59933510  0.52863437  0.79831255
   0.39963529  0.92889651  0.19983695
   0.60038817  0.07117881  0.80015055
   0.60037026  0.80015864  0.07114627
   0.39959021  0.19982807  0.92883993
   0.27090650  0.80026005  0.19987917
   0.72913718  0.19990281  0.80019277
   0.27310750  0.47146930  0.20213868
   0.72763424  0.52847922  0.79773842
   0.72907983  0.80011824  0.19980643
   0.27079103  0.19975532  0.80014341
   0.27092663  0.80018451  0.07117615
   0.72906031  0.19984656  0.92885682
   0.72780260  0.92642116  0.52873673
   0.27269093  0.07362324  0.47128844
   0.72668198  0.79697207  0.52778266
   0.27210288  0.20192962  0.47136378
   0.27244932  0.47115290  0.07317587
   0.72821610  0.52890223  0.92695322
   0.72904686  0.92881141  0.19987007
   0.27091181  0.07111111  0.80018627
   0.51007141  0.62582214  0.52050274
   0.48581283  0.37838213  0.47982054
   0.51046330  0.52068625  0.62628139
   0.48779200  0.48031911  0.37798093
   0.51350863  0.99314480  0.88803369
   0.48648659  0.00683616  0.11196096
   0.51351032  0.88803103  0.99317845
   0.48649904  0.11196399  0.00684737
   0.36739004  0.88856334  0.37449327
   0.63280654  0.11189094  0.62560789
   0.10566634  0.47993714  0.11311053
   0.89498704  0.52011300  0.88722964
   0.63263048  0.62553147  0.11161934
   0.36741216  0.37448753  0.88809798
   0.89481251  0.37460915  0.00684932
   0.10547090  0.62539535  0.99339797
   0.36870171  0.99528942  0.47985042
   0.63191444  0.00558332  0.52017606
   0.10529491  0.11269901  0.48006474
   0.89451613  0.88656642  0.51991432
   0.63193095  0.52020241  0.00557181
   0.36828367  0.47984197  0.99430074
   0.89457218  0.00657551  0.37470955
   0.10528734  0.99312605  0.62545007
   0.36557867  0.47951930  0.37445171
   0.62737950  0.51919884  0.62157792
   0.36388357  0.37430202  0.48010371
   0.62694646  0.62115177  0.51887452
   0.63230939  0.11194802  0.00683438
   0.36768192  0.88803034  0.99316352
   0.63231272  0.00683566  0.11197785
   0.36769374  0.99316317  0.88804473
   0.10481732  0.62551262  0.11188627
   0.89544928  0.37449515  0.88835063
   0.51253599  0.88730444  0.51997537
   0.48812513  0.11357527  0.48009592
   0.89535445  0.88815458  0.37443352
   0.10440791  0.11150157  0.62554749
   0.51330191  0.99346607  0.62530718
   0.48676395  0.00691061  0.37458680
   0.89407591  0.52021690  0.00550686
   0.10637619  0.47980543  0.99473329
   0.51274586  0.52007514  0.88711598
   0.48758712  0.47995261  0.11261108
   0.10619893  0.99441824  0.47991536
   0.89366243  0.00487497  0.52019489
   0.51342045  0.62543666  0.99309922
   0.48665021  0.37461169  0.00661616
   0.66454456  0.49992320  0.50184020
 
 position of ions in cartesian coordinates  (Angst):
  -1.31989000  5.44469000  7.70247000
   1.52737000  5.44121000  7.69983000
  -9.42812000 10.33946000 14.61946000
   9.42762000  0.54993000  0.77775000
  -5.19654000 12.79445000  7.69725000
   5.19749000 -1.89328000  7.70006000
  13.66261000  7.89119000  0.77736000
 -13.65707000  2.99659000 14.62405000
  -5.19269000  2.99891000 14.61936000
   5.19748000  7.89314000  0.77326000
  13.65945000 -1.90365000  7.70051000
 -13.65840000 12.78381000  7.69789000
  -2.15975000  9.61629000  8.11211000
   2.15264000  1.29340000  7.27924000
   2.17333000  6.44379000  3.62308000
  -2.15345000  4.45026000 11.77467000
  -2.77274000 14.97789000  3.59747000
   2.77278000 -4.08693000 11.79915000
   2.77223000 12.48747000  0.07719000
  -2.77332000 -1.59745000 15.31980000
  -4.93104000 11.24485000  3.59825000
   4.92886000 -0.35262000 11.79975000
  -2.14308000  6.43753000  3.63289000
   2.16260000  4.44939000 11.76747000
   4.92965000 11.24271000  3.59713000
  -4.93084000 -0.35507000 11.79918000
  -2.77363000 12.48725000  0.07756000
   2.77217000 -1.59789000 15.32005000
   0.00930000 13.34069000  8.12677000
   0.01075000 -2.45028000  7.27752000
   2.15597000  9.60020000  8.10092000
  -2.16281000  1.27136000  7.27781000
   0.00382000  7.67641000  0.10643000
   0.00708000  3.21250000 15.29233000
   2.77209000 14.97623000  3.59830000
  -2.77287000 -4.08826000 11.79998000
  -0.04057000  7.95696000  8.04692000
  -0.04512000  2.93207000  7.34301000
  -0.01234000  5.94779000  5.20910000
  -0.03853000  4.93995000 10.19041000
  -1.78264000 14.79292000  1.08726000
   1.78243000 -3.90346000 14.30979000
   1.78208000 14.79274000  1.08757000
  -1.78247000 -3.90332000 14.31005000
  -4.27658000 13.35923000  5.15614000
   4.27512000 -2.46367000 10.24106000
  -2.48931000  7.38658000  1.11301000
   2.49711000  3.50264000 14.28784000
   4.27669000 10.47850000  1.08492000
  -4.27469000  0.41249000 14.30877000
  -4.27455000 10.47731000  1.08840000
   4.27561000  0.41200000 14.31158000
  -2.49289000 12.30658000  8.06071000
   2.49634000 -1.40246000  7.33688000
   2.49597000 12.29456000  8.05928000
  -2.49267000 -1.41752000  7.33667000
   2.49730000  7.38917000  1.10616000
  -2.49007000  3.50204000 14.28934000
   4.27508000 13.35374000  5.15652000
  -4.27648000 -2.46909000 10.24158000
  -0.00414000  9.44548000  8.12436000
  -0.00740000  1.44423000  7.26189000
   0.01337000  6.36940000  3.77804000
   0.00108000  4.52021000 11.62126000
  -2.70173000 13.84619000  1.75711000
   2.70124000 -2.95620000 13.64006000
   2.70096000 13.84564000  1.75735000
  -2.70159000 -2.95650000 13.64034000
  -3.91511000 13.14825000  3.73663000
   3.91372000 -2.25585000 11.66093000
  -1.20695000  7.06505000  1.78985000
   1.21740000  3.82529000 13.60772000
   3.91429000 11.74663000  1.75625000
  -3.91453000 -0.85733000 13.63956000
  -3.91472000 11.74714000  1.75785000
   3.91353000 -0.85645000 13.64070000
  -1.21260000 11.55739000  8.13657000
   1.21533000 -0.65537000  7.25873000
   1.21552000 11.54676000  8.13387000
  -1.21297000 -0.66842000  7.25798000
   1.21961000  7.06614000  1.78729000
  -1.20912000  3.82410000 13.61345000
   3.91367000 13.14556000  3.73655000
  -3.91504000 -2.25846000 11.66101000
  -1.21470000 10.15572000  8.13197000
   1.21016000  0.74809000  7.25904000
   1.22496000  6.60142000  3.11148000
  -1.20950000  4.28944000 12.29174000
  -3.10626000 14.08191000  3.07692000
   3.10588000 -3.19094000 12.32004000
   3.10570000 12.67974000  1.09545000
  -3.10642000 -1.79021000 14.30149000
  -4.32113000 11.98101000  3.07757000
   4.31951000 -1.08907000 12.32069000
  -1.20112000  6.59947000  3.11236000
   1.21652000  4.29003000 12.28290000
   4.31998000 11.97909000  3.07645000
  -4.32098000 -1.09121000 12.31993000
  -3.10665000 12.68000000  1.09591000
   3.10557000 -1.79000000 14.30175000
   0.00403000 12.25207000  8.14104000
   0.00439000 -1.36181000  7.25650000
   1.21233000 10.14332000  8.12635000
  -1.21707000  0.73306000  7.25766000
   0.00529000  7.29594000  1.12670000
   0.00529000  3.59393000 14.27244000
   3.10545000 14.08034000  3.07743000
  -3.10626000 -3.19224000 12.32059000
  -1.18975000  7.38800000  8.01426000
   1.06923000  3.56857000  7.38787000
  -1.18841000  5.09560000  9.64295000
   1.10562000  5.78730000  5.81983000
  -8.05304000 11.38689000 13.67319000
   8.05295000 -0.49750000  1.72388000
  -8.05329000  9.09830000 15.29212000
   8.05304000  1.79115000  0.10543000
  -4.98063000 12.47302000  5.76613000
   4.97887000 -1.57648000  9.63258000
  -3.59880000  7.22212000  1.74158000
   3.60721000  3.66652000 13.66081000
   4.97878000  9.60783000  1.71862000
  -4.97572000  1.28369000 13.67418000
  13.27578000  6.08021000  0.10546000
 -13.27304000  4.80819000 15.29550000
  -6.95539000 13.64268000  7.38833000
   6.95830000 -2.73890000  8.00923000
  -3.60309000 -0.77144000  7.39163000
   3.60642000 11.64923000  8.00520000
   6.95842000  8.46474000  0.08579000
  -6.95382000  2.42635000 15.30940000
  13.27292000 -1.93127000  5.76946000
 -13.27449000 12.81520000  9.63015000
  -1.15796000  5.79344000  5.76549000
   1.07447000  5.09690000  9.57053000
  -1.19401000  3.50040000  7.39223000
   1.07337000  7.32059000  7.98919000
  10.80264000  1.79096000  0.10523000
 -10.80281000  9.09837000 15.29189000
  10.80242000 -0.49760000  1.72414000
 -10.80273000 11.38713000 13.67336000
  -4.97574000  9.60607000  1.72273000
   4.97823000  1.28244000 13.67807000
  -3.60354000 11.66095000  8.00614000
   3.60681000 -0.75730000  7.39211000
   4.97882000 12.46667000  5.76521000
  -4.98011000 -1.58251000  9.63165000
  -5.58303000 12.82153000  9.62795000
   5.58149000 -1.92513000  5.76757000
  11.90177000  8.46533000  0.08479000
 -11.89595000  2.42340000 15.31606000
  -3.59871000  3.66652000 13.65906000
   3.60707000  7.22509000  1.73389000
 -11.89741000 13.62810000  7.38933000
  11.90019000 -2.75057000  8.00952000
  -5.57852000  4.81049000 15.29090000
   5.58185000  6.08152000  0.10187000
   3.08583000  5.43357000  7.72691000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   63792

 maximum and minimum number of plane-waves per node :      6382     6376

 maximum number of plane-waves:     63792
 maximum index in each direction: 
   IXMAX=   29   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 130
 WARNING: aliasing errors must be expected set NGY to 142 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   136911. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19732. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      28548. kBytes
 
     INWAV:  cpu time    3.2318: real time    3.2337
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          692 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.106
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0089: real time    0.0093


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


    POTLOK:  cpu time    0.6017: real time    0.6048
    SETDIJ:  cpu time    0.0380: real time    0.0514
    TRIAL :  cpu time    5.5184: real time    5.5527
    CORREC:  cpu time    2.4829: real time    2.4859
    CHARGE:  cpu time    0.7128: real time    0.7131
    --------------------------------------------
      LOOP:  cpu time    9.3649: real time    9.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208532E+04  (-0.1093362E-05)
 number of electron     750.0000056 magnetization       3.9999997
 augmentation part      110.3411082 magnetization       2.2740897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       588.04435242
  Ewald energy   TEWEN  =     35916.00947623
  -Hartree energ DENC   =    -81123.34743876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3103.32363587
  PAW double counting   =     73651.44129453   -74393.38856005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10805.50786782
  atomic energy  EATOM  =     51854.89315617
  ---------------------------------------------------
  free energy    TOTEN  =     -1208.53195142 eV

  energy without entropy =    -1208.53195142  energy(sigma->0) =    -1208.53195142


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




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


    POTLOK:  cpu time    0.6044: real time    0.6048
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time    5.4891: real time    5.4909
    CORREC:  cpu time    2.4985: real time    2.4993
    CHARGE:  cpu time    0.7208: real time    0.7211
    --------------------------------------------
      LOOP:  cpu time    9.3492: real time    9.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088032E-05  (-0.6096084E-06)
 number of electron     750.0000056 magnetization       3.9999997
 augmentation part      110.3411004 magnetization       2.2741021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       588.04435242
  Ewald energy   TEWEN  =     35916.00947623
  -Hartree energ DENC   =    -81123.32932170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3103.32310566
  PAW double counting   =     73651.47774650   -74393.42496343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10805.52550436
  atomic energy  EATOM  =     51854.89315617
  ---------------------------------------------------
  free energy    TOTEN  =     -1208.53195251 eV

  energy without entropy =    -1208.53195251  energy(sigma->0) =    -1208.53195251


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




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


    POTLOK:  cpu time    0.5980: real time    0.5981
    SETDIJ:  cpu time    0.0298: real time    0.0298
    TRIAL :  cpu time    5.4782: real time    5.4800
    CORREC:  cpu time    2.5169: real time    2.5177
    CHARGE:  cpu time    0.7032: real time    0.7035
    --------------------------------------------
      LOOP:  cpu time    9.3276: real time    9.3305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6018599E-06  (-0.3116111E-06)
 number of electron     750.0000056 magnetization       3.9999997
 augmentation part      110.3411124 magnetization       2.2740889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       588.04435242
  Ewald energy   TEWEN  =     35916.00947623
  -Hartree energ DENC   =    -81123.32374018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3103.32295328
  PAW double counting   =     73651.53235528   -74393.47950889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10805.53099742
  atomic energy  EATOM  =     51854.89315617
  ---------------------------------------------------
  free energy    TOTEN  =     -1208.53195311 eV

  energy without entropy =    -1208.53195311  energy(sigma->0) =    -1208.53195311


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


  average scaling for gradient   0.9966


 average (electrostatic) potential at core
  the test charge radii are     1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -78.3476       2 -80.5230       3 -78.8480       4 -78.8480       5 -78.8535
       6 -78.8544       7 -78.8527       8 -78.8540       9 -78.8516      10 -78.8509
      11 -78.8538      12 -78.8529      13 -40.2711      14 -40.2997      15 -40.2935
      16 -40.2649      17 -40.2695      18 -40.2748      19 -40.2734      20 -40.2694
      21 -40.2770      22 -40.2704      23 -40.2724      24 -40.2950      25 -40.2697
      26 -40.2760      27 -40.2699      28 -40.2743      29 -40.2625      30 -40.2624
      31 -40.2993      32 -40.2710      33 -40.2623      34 -40.2618      35 -40.2743
      36 -40.2689      37 -60.0722      38 -60.0720      39 -60.0667      40 -60.0632
      41 -59.8943      42 -59.8964      43 -59.8961      44 -59.8941      45 -59.9003
      46 -59.9001      47 -59.9018      48 -59.8977      49 -59.8979      50 -59.8979
      51 -59.8998      52 -59.8996      53 -59.9029      54 -59.8993      55 -59.8987
      56 -59.9024      57 -59.8965      58 -59.8994      59 -59.8995      60 -59.8995
      61 -57.5880      62 -57.5867      63 -57.5876      64 -57.5843      65 -57.5403
      66 -57.5427      67 -57.5419      68 -57.5398      69 -57.5429      70 -57.5431
      71 -57.5547      72 -57.5578      73 -57.5422      74 -57.5417      75 -57.5426
      76 -57.5431      77 -57.5553      78 -57.5611      79 -57.5599      80 -57.5543
      81 -57.5544      82 -57.5477      83 -57.5428      84 -57.5417      85 -57.3611
      86 -57.3898      87 -57.3840      88 -57.3524      89 -57.3553      90 -57.3584
      91 -57.3570      92 -57.3555      93 -57.3594      94 -57.3572      95 -57.3628
      96 -57.3881      97 -57.3566      98 -57.3580      99 -57.3560     100 -57.3580
     101 -57.3559     102 -57.3559     103 -57.3892     104 -57.3599     105 -57.3541
     106 -57.3532     107 -57.3578     108 -57.3546     109 -78.8672     110 -79.1979
     111 -78.8541     112 -79.1785     113 -78.8428     114 -78.8411     115 -78.8426
     116 -78.8411     117 -78.8481     118 -78.8461     119 -78.8302     120 -78.8277
     121 -78.8437     122 -78.8452     123 -78.8467     124 -78.8457     125 -78.8250
     126 -78.8287     127 -78.8307     128 -78.8282     129 -78.8317     130 -78.8282
     131 -78.8469     132 -78.8453     133 -78.8634     134 -79.1846     135 -78.8682
     136 -79.1947     137 -78.8428     138 -78.8413     139 -78.8427     140 -78.8409
     141 -78.8471     142 -78.8457     143 -78.8294     144 -78.8275     145 -78.8447
     146 -78.8479     147 -78.8482     148 -78.8455     149 -78.8248     150 -78.8276
     151 -78.8329     152 -78.8309     153 -78.8298     154 -78.8257     155 -78.8447
     156 -78.8439     157 -79.2764
 
 
 
 E-fermi :  -2.1446     XC(G=0):  -4.0295     alpha+bet : -3.0124


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.9322      1.00000
      2     -46.4936      1.00000
      3     -46.4882      1.00000
      4     -46.4658      1.00000
      5     -46.4654      1.00000
      6     -46.4646      1.00000
      7     -46.4621      1.00000
      8     -46.4564      1.00000
      9     -46.4359      1.00000
     10     -46.4326      1.00000
     11     -46.4270      1.00000
     12     -46.0802      1.00000
     13     -46.0782      1.00000
     14     -46.0789      1.00000
     15     -46.0747      1.00000
     16     -46.0753      1.00000
     17     -46.0727      1.00000
     18     -46.0733      1.00000
     19     -46.0695      1.00000
     20     -46.0675      1.00000
     21     -46.0618      1.00000
     22     -44.5067      1.00000
     23     -44.5025      1.00000
     24     -44.5018      1.00000
     25     -44.5015      1.00000
     26     -44.5028      1.00000
     27     -44.4891      1.00000
     28     -44.4845      1.00000
     29     -44.4830      1.00000
     30     -44.4831      1.00000
     31     -44.4842      1.00000
     32     -43.7833      1.00000
     33     -43.7833      1.00000
     34     -43.7825      1.00000
     35     -43.7813      1.00000
     36     -43.7801      1.00000
     37     -25.5804      1.00000
     38     -25.4908      1.00000
     39     -25.4828      1.00000
     40     -25.4813      1.00000
     41     -25.4807      1.00000
     42     -25.4783      1.00000
     43     -25.3918      1.00000
     44     -25.3537      1.00000
     45     -25.2909      1.00000
     46     -25.2882      1.00000
     47     -25.2838      1.00000
     48     -25.2808      1.00000
     49     -25.2799      1.00000
     50     -25.2784      1.00000
     51     -25.2561      1.00000
     52     -25.2498      1.00000
     53     -25.2483      1.00000
     54     -25.2478      1.00000
     55     -25.2446      1.00000
     56     -25.2434      1.00000
     57     -25.2426      1.00000
     58     -25.2400      1.00000
     59     -25.2386      1.00000
     60     -25.2368      1.00000
     61     -23.2769      1.00000
     62     -23.0775      1.00000
     63     -23.0465      1.00000
     64     -23.0304      1.00000
     65     -23.0238      1.00000
     66     -23.0145      1.00000
     67     -23.0124      1.00000
     68     -23.0117      1.00000
     69     -23.0101      1.00000
     70     -22.8317      1.00000
     71     -22.8291      1.00000
     72     -22.8284      1.00000
     73     -22.8255      1.00000
     74     -22.8247      1.00000
     75     -22.8144      1.00000
     76     -22.8077      1.00000
     77     -22.8057      1.00000
     78     -22.8035      1.00000
     79     -22.8024      1.00000
     80     -22.8007      1.00000
     81     -22.7963      1.00000
     82     -22.7934      1.00000
     83     -22.7906      1.00000
     84     -22.7897      1.00000
     85     -21.0902      1.00000
     86     -19.9404      1.00000
     87     -19.9336      1.00000
     88     -19.9277      1.00000
     89     -19.9270      1.00000
     90     -19.9140      1.00000
     91     -19.9081      1.00000
     92     -19.9049      1.00000
     93     -19.9026      1.00000
     94     -17.4946      1.00000
     95     -17.4908      1.00000
     96     -17.4814      1.00000
     97     -17.4711      1.00000
     98     -17.4692      1.00000
     99     -17.4512      1.00000
    100     -17.4504      1.00000
    101     -17.4501      1.00000
    102     -17.4497      1.00000
    103     -17.4438      1.00000
    104     -17.4396      1.00000
    105     -17.4309      1.00000
    106     -17.4303      1.00000
    107     -17.4280      1.00000
    108     -17.4277      1.00000
    109     -17.4256      1.00000
    110     -14.3692      1.00000
    111     -14.3488      1.00000
    112     -14.3406      1.00000
    113     -14.3270      1.00000
    114     -14.3243      1.00000
    115     -14.2609      1.00000
    116     -14.2606      1.00000
    117     -14.2580      1.00000
    118     -14.2531      1.00000
    119     -14.2524      1.00000
    120     -14.2515      1.00000
    121     -14.2461      1.00000
    122     -14.2447      1.00000
    123     -14.2411      1.00000
    124     -14.2378      1.00000
    125     -14.2287      1.00000
    126     -13.9617      1.00000
    127     -13.7825      1.00000
    128     -13.7765      1.00000
    129     -13.7748      1.00000
    130     -13.6430      1.00000
    131     -13.6401      1.00000
    132     -13.6383      1.00000
    133     -13.6366      1.00000
    134     -11.9379      1.00000
    135     -11.6949      1.00000
    136     -11.6853      1.00000
    137     -11.6311      1.00000
    138     -11.5835      1.00000
    139     -11.5083      1.00000
    140     -11.4973      1.00000
    141     -11.4855      1.00000
    142     -11.4225      1.00000
    143     -11.3737      1.00000
    144     -11.3654      1.00000
    145     -11.3593      1.00000
    146     -11.3549      1.00000
    147     -11.3489      1.00000
    148     -11.3220      1.00000
    149     -11.3211      1.00000
    150     -11.1469      1.00000
    151     -11.0307      1.00000
    152     -10.9824      1.00000
    153     -10.9609      1.00000
    154     -10.9547      1.00000
    155     -10.9393      1.00000
    156     -10.9285      1.00000
    157     -10.9236      1.00000
    158     -10.9071      1.00000
    159     -10.8605      1.00000
    160     -10.8470      1.00000
    161     -10.7099      1.00000
    162     -10.6312      1.00000
    163     -10.5898      1.00000
    164     -10.5833      1.00000
    165     -10.5390      1.00000
    166     -10.5371      1.00000
    167     -10.4889      1.00000
    168     -10.4853      1.00000
    169     -10.3441      1.00000
    170     -10.1294      1.00000
    171     -10.1026      1.00000
    172     -10.0402      1.00000
    173     -10.0158      1.00000
    174     -10.0088      1.00000
    175      -9.9995      1.00000
    176      -9.9679      1.00000
    177      -9.9240      1.00000
    178      -9.8973      1.00000
    179      -9.8850      1.00000
    180      -9.8721      1.00000
    181      -9.8505      1.00000
    182      -9.8473      1.00000
    183      -9.8462      1.00000
    184      -9.7919      1.00000
    185      -9.7884      1.00000
    186      -9.7673      1.00000
    187      -9.7577      1.00000
    188      -9.7562      1.00000
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    459       2.6483      0.00000
    460       2.7029      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.7870      1.00000
      2     -46.4652      1.00000
      3     -46.4647      1.00000
      4     -46.4648      1.00000
      5     -46.4619      1.00000
      6     -46.4564      1.00000
      7     -46.2973      1.00000
      8     -46.2663      1.00000
      9     -46.0798      1.00000
     10     -46.0781      1.00000
     11     -46.0795      1.00000
     12     -46.0743      1.00000
     13     -46.0737      1.00000
     14     -46.0722      1.00000
     15     -46.0735      1.00000
     16     -46.0687      1.00000
     17     -46.0675      1.00000
     18     -46.0618      1.00000
     19     -44.5067      1.00000
     20     -44.5027      1.00000
     21     -44.5012      1.00000
     22     -44.5028      1.00000
     23     -44.5017      1.00000
     24     -44.4891      1.00000
     25     -44.4844      1.00000
     26     -44.4828      1.00000
     27     -44.4846      1.00000
     28     -44.4834      1.00000
     29     -43.7835      1.00000
     30     -43.7831      1.00000
     31     -43.7827      1.00000
     32     -43.7815      1.00000
     33     -43.7801      1.00000
     34     -43.2244      1.00000
     35     -43.1989      1.00000
     36     -42.5794      1.00000
     37     -25.5638      1.00000
     38     -25.4908      1.00000
     39     -25.4828      1.00000
     40     -25.4813      1.00000
     41     -25.4807      1.00000
     42     -25.4783      1.00000
     43     -25.3764      1.00000
     44     -25.3387      1.00000
     45     -25.2882      1.00000
     46     -25.2838      1.00000
     47     -25.2808      1.00000
     48     -25.2800      1.00000
     49     -25.2798      1.00000
     50     -25.2784      1.00000
     51     -25.2561      1.00000
     52     -25.2497      1.00000
     53     -25.2483      1.00000
     54     -25.2478      1.00000
     55     -25.2445      1.00000
     56     -25.2434      1.00000
     57     -25.2426      1.00000
     58     -25.2399      1.00000
     59     -25.2386      1.00000
     60     -25.2368      1.00000
     61     -23.2632      1.00000
     62     -23.0646      1.00000
     63     -23.0338      1.00000
     64     -23.0238      1.00000
     65     -23.0196      1.00000
     66     -23.0145      1.00000
     67     -23.0124      1.00000
     68     -23.0117      1.00000
     69     -23.0100      1.00000
     70     -22.8317      1.00000
     71     -22.8292      1.00000
     72     -22.8284      1.00000
     73     -22.8255      1.00000
     74     -22.8247      1.00000
     75     -22.8145      1.00000
     76     -22.8077      1.00000
     77     -22.8057      1.00000
     78     -22.8035      1.00000
     79     -22.8024      1.00000
     80     -22.8006      1.00000
     81     -22.7963      1.00000
     82     -22.7933      1.00000
     83     -22.7905      1.00000
     84     -22.7897      1.00000
     85     -21.0350      1.00000
     86     -19.9404      1.00000
     87     -19.9336      1.00000
     88     -19.9277      1.00000
     89     -19.9270      1.00000
     90     -19.9146      1.00000
     91     -19.9090      1.00000
     92     -19.9057      1.00000
     93     -19.9034      1.00000
     94     -17.4946      1.00000
     95     -17.4908      1.00000
     96     -17.4815      1.00000
     97     -17.4712      1.00000
     98     -17.4694      1.00000
     99     -17.4512      1.00000
    100     -17.4504      1.00000
    101     -17.4502      1.00000
    102     -17.4497      1.00000
    103     -17.4440      1.00000
    104     -17.4398      1.00000
    105     -17.4325      1.00000
    106     -17.4318      1.00000
    107     -17.4295      1.00000
    108     -17.4279      1.00000
    109     -17.4259      1.00000
    110     -14.3637      1.00000
    111     -14.3490      1.00000
    112     -14.3396      1.00000
    113     -14.3269      1.00000
    114     -14.3247      1.00000
    115     -14.2613      1.00000
    116     -14.2606      1.00000
    117     -14.2572      1.00000
    118     -14.2534      1.00000
    119     -14.2527      1.00000
    120     -14.2516      1.00000
    121     -14.2461      1.00000
    122     -14.2445      1.00000
    123     -14.2411      1.00000
    124     -14.2389      1.00000
    125     -14.2292      1.00000
    126     -13.9586      1.00000
    127     -13.7798      1.00000
    128     -13.7766      1.00000
    129     -13.7714      1.00000
    130     -13.6425      1.00000
    131     -13.6398      1.00000
    132     -13.6383      1.00000
    133     -13.6366      1.00000
    134     -11.9190      1.00000
    135     -11.6848      1.00000
    136     -11.6795      1.00000
    137     -11.6306      1.00000
    138     -11.5815      1.00000
    139     -11.4980      1.00000
    140     -11.4853      1.00000
    141     -11.4804      1.00000
    142     -11.4007      1.00000
    143     -11.3735      1.00000
    144     -11.3652      1.00000
    145     -11.3579      1.00000
    146     -11.3541      1.00000
    147     -11.3456      1.00000
    148     -11.3224      1.00000
    149     -11.3209      1.00000
    150     -11.1196      1.00000
    151     -11.0142      1.00000
    152     -10.9757      1.00000
    153     -10.9590      1.00000
    154     -10.9506      1.00000
    155     -10.9359      1.00000
    156     -10.9277      1.00000
    157     -10.9237      1.00000
    158     -10.9025      1.00000
    159     -10.8569      1.00000
    160     -10.8469      1.00000
    161     -10.6842      1.00000
    162     -10.6145      1.00000
    163     -10.5832      1.00000
    164     -10.5780      1.00000
    165     -10.5391      1.00000
    166     -10.5372      1.00000
    167     -10.4882      1.00000
    168     -10.4841      1.00000
    169     -10.3078      1.00000
    170     -10.1270      1.00000
    171     -10.0991      1.00000
    172     -10.0385      1.00000
    173     -10.0074      1.00000
    174     -10.0003      1.00000
    175      -9.9882      1.00000
    176      -9.9467      1.00000
    177      -9.8969      1.00000
    178      -9.8928      1.00000
    179      -9.8848      1.00000
    180      -9.8713      1.00000
    181      -9.8504      1.00000
    182      -9.8434      1.00000
    183      -9.8308      1.00000
    184      -9.7919      1.00000
    185      -9.7883      1.00000
    186      -9.7639      1.00000
    187      -9.7547      1.00000
    188      -9.7482      1.00000
    189      -9.7406      1.00000
    190      -9.7396      1.00000
    191      -9.7382      1.00000
    192      -9.7375      1.00000
    193      -9.7219      1.00000
    194      -9.7146      1.00000
    195      -9.6995      1.00000
    196      -9.6982      1.00000
    197      -9.6949      1.00000
    198      -9.6932      1.00000
    199      -9.6782      1.00000
    200      -9.6763      1.00000
    201      -9.6664      1.00000
    202      -9.6602      1.00000
    203      -9.6577      1.00000
    204      -9.6567      1.00000
    205      -9.6507      1.00000
    206      -9.5923      1.00000
    207      -9.5625      1.00000
    208      -9.5620      1.00000
    209      -9.5057      1.00000
    210      -9.4995      1.00000
    211      -9.4978      1.00000
    212      -9.4356      1.00000
    213      -9.3463      1.00000
    214      -9.3177      1.00000
    215      -9.3098      1.00000
    216      -9.1853      1.00000
    217      -9.1566      1.00000
    218      -9.1146      1.00000
    219      -9.0884      1.00000
    220      -9.0720      1.00000
    221      -9.0594      1.00000
    222      -9.0428      1.00000
    223      -9.0140      1.00000
    224      -8.9835      1.00000
    225      -8.9544      1.00000
    226      -8.9509      1.00000
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    228      -8.9176      1.00000
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    230      -8.8874      1.00000
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    238      -7.5978      1.00000
    239      -7.5186      1.00000
    240      -7.4566      1.00000
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    242      -7.3928      1.00000
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    246      -7.3825      1.00000
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    250      -7.2780      1.00000
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    254      -7.2320      1.00000
    255      -7.2235      1.00000
    256      -7.2201      1.00000
    257      -7.2126      1.00000
    258      -7.2076      1.00000
    259      -7.2019      1.00000
    260      -7.1861      1.00000
    261      -7.1797      1.00000
    262      -7.1728      1.00000
    263      -7.1711      1.00000
    264      -7.0971      1.00000
    265      -7.0924      1.00000
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    267      -7.0650      1.00000
    268      -6.9647      1.00000
    269      -6.8751      1.00000
    270      -6.6669      1.00000
    271      -6.6555      1.00000
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    275      -6.5934      1.00000
    276      -6.5768      1.00000
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    278      -6.5042      1.00000
    279      -6.4950      1.00000
    280      -6.4334      1.00000
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    282      -6.2445      1.00000
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    286      -6.0851      1.00000
    287      -5.9443      1.00000
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    289      -5.7713      1.00000
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    292      -5.7350      1.00000
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    296      -5.7156      1.00000
    297      -5.6958      1.00000
    298      -5.6827      1.00000
    299      -5.6796      1.00000
    300      -5.6770      1.00000
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    304      -5.6264      1.00000
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    309      -5.5548      1.00000
    310      -5.5532      1.00000
    311      -5.5397      1.00000
    312      -5.5383      1.00000
    313      -5.5375      1.00000
    314      -5.5352      1.00000
    315      -5.5306      1.00000
    316      -5.5297      1.00000
    317      -5.5217      1.00000
    318      -5.3748      1.00000
    319      -5.2169      1.00000
    320      -5.1938      1.00000
    321      -5.1486      1.00000
    322      -5.1435      1.00000
    323      -5.1370      1.00000
    324      -5.0775      1.00000
    325      -5.0730      1.00000
    326      -5.0662      1.00000
    327      -5.0611      1.00000
    328      -5.0555      1.00000
    329      -5.0468      1.00000
    330      -5.0440      1.00000
    331      -5.0417      1.00000
    332      -5.0355      1.00000
    333      -5.0342      1.00000
    334      -5.0323      1.00000
    335      -5.0319      1.00000
    336      -5.0186      1.00000
    337      -5.0109      1.00000
    338      -4.9953      1.00000
    339      -4.9916      1.00000
    340      -4.9869      1.00000
    341      -4.9765      1.00000
    342      -4.8973      1.00000
    343      -4.8957      1.00000
    344      -4.8925      1.00000
    345      -4.8344      1.00000
    346      -4.8224      1.00000
    347      -4.8212      1.00000
    348      -4.8140      1.00000
    349      -4.8122      1.00000
    350      -4.7893      1.00000
    351      -4.7888      1.00000
    352      -4.7876      1.00000
    353      -3.9268      1.00000
    354      -3.9249      1.00000
    355      -3.9243      1.00000
    356      -3.9215      1.00000
    357      -3.9182      1.00000
    358      -3.7395      1.00000
    359      -3.7385      1.00000
    360      -3.7358      1.00000
    361      -3.7329      1.00000
    362      -3.7325      1.00000
    363      -3.7319      1.00000
    364      -3.7307      1.00000
    365      -3.7293      1.00000
    366      -3.7249      1.00000
    367      -3.7243      1.00000
    368      -2.8506      1.00000
    369      -2.8117      1.00000
    370      -2.8084      1.00000
    371      -2.7870      1.00000
    372      -2.7859      1.00000
    373      -2.4630      1.00000
    374      -1.4124      0.00000
    375      -1.3876      0.00000
    376      -1.2470      0.00000
    377      -0.9862      0.00000
    378      -0.9693      0.00000
    379      -0.9527      0.00000
    380      -0.9444      0.00000
    381      -0.9079      0.00000
    382      -0.8114      0.00000
    383      -0.7946      0.00000
    384      -0.7908      0.00000
    385      -0.7700      0.00000
    386      -0.7575      0.00000
    387      -0.7499      0.00000
    388      -0.7464      0.00000
    389      -0.7415      0.00000
    390      -0.6470      0.00000
    391      -0.6168      0.00000
    392      -0.6107      0.00000
    393      -0.6094      0.00000
    394      -0.3859      0.00000
    395      -0.2948      0.00000
    396      -0.2859      0.00000
    397      -0.2295      0.00000
    398      -0.1618      0.00000
    399      -0.0809      0.00000
    400      -0.0792      0.00000
    401      -0.0781      0.00000
    402      -0.0758      0.00000
    403      -0.0722      0.00000
    404      -0.0691      0.00000
    405      -0.0674      0.00000
    406      -0.0668      0.00000
    407      -0.0643      0.00000
    408      -0.0610      0.00000
    409       0.1601      0.00000
    410       0.1761      0.00000
    411       0.2180      0.00000
    412       0.2352      0.00000
    413       0.2591      0.00000
    414       0.2772      0.00000
    415       0.2837      0.00000
    416       0.2899      0.00000
    417       0.2924      0.00000
    418       0.3111      0.00000
    419       0.3137      0.00000
    420       0.3384      0.00000
    421       0.3676      0.00000
    422       0.5393      0.00000
    423       0.5418      0.00000
    424       0.5444      0.00000
    425       0.5489      0.00000
    426       0.5537      0.00000
    427       0.6072      0.00000
    428       0.6226      0.00000
    429       0.6272      0.00000
    430       0.9660      0.00000
    431       1.0774      0.00000
    432       1.0863      0.00000
    433       1.0888      0.00000
    434       1.0965      0.00000
    435       1.1254      0.00000
    436       1.2830      0.00000
    437       1.6935      0.00000
    438       1.8327      0.00000
    439       1.9464      0.00000
    440       1.9613      0.00000
    441       1.9857      0.00000
    442       2.0464      0.00000
    443       2.0591      0.00000
    444       2.0739      0.00000
    445       2.1267      0.00000
    446       2.1962      0.00000
    447       2.2158      0.00000
    448       2.2235      0.00000
    449       2.2368      0.00000
    450       2.2616      0.00000
    451       2.3072      0.00000
    452       2.5015      0.00000
    453       2.5526      0.00000
    454       2.5620      0.00000
    455       2.5906      0.00000
    456       2.6047      0.00000
    457       2.6169      0.00000
    458       2.6297      0.00000
    459       2.6534      0.00000
    460       2.6847      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
-41.959   0.001  -0.000  11.584  -0.001   0.000   0.011   0.000
  0.001 -41.957   0.001  -0.001  11.584  -0.001   0.000   0.000
 -0.000   0.001 -41.912   0.000  -0.001  11.553  -0.000   0.000
 11.584  -0.001   0.000   3.829   0.000  -0.000   0.002  -0.000
 -0.001  11.584  -0.001   0.000   3.830   0.000  -0.000  -0.000
  0.000  -0.001  11.553  -0.000   0.000   3.851   0.000  -0.000
  0.011   0.000  -0.000   0.002  -0.000   0.000  -7.859   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -7.899
  0.000   0.000  -0.012  -0.000   0.000   0.004   0.001  -0.063
  0.000   0.011   0.000  -0.000   0.002  -0.000   0.002   0.001
  0.000   0.000   0.021   0.000  -0.000  -0.006  -0.000  -0.037
  0.012   0.000  -0.000   0.002  -0.000   0.000  -8.316   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -8.355
  0.000   0.000  -0.012  -0.000   0.000   0.004   0.001  -0.064
  0.000   0.012   0.000  -0.000   0.002  -0.000   0.002   0.001
  0.000   0.000   0.021   0.000  -0.000  -0.006  -0.000  -0.037
  0.000  -0.000  -0.004  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000  -0.006  -0.000  -0.000  -0.003   0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-40.070   0.005  -0.001  10.565  -0.003   0.001   0.045   0.001
  0.005 -40.062   0.004  -0.003  10.561  -0.002   0.000  -0.000
 -0.001   0.004 -39.723   0.001  -0.002  10.380   0.000   0.000
 10.565  -0.003   0.001   4.252   0.001  -0.000  -0.018  -0.000
 -0.003  10.561  -0.002   0.001   4.254   0.001  -0.000   0.000
  0.001  -0.002  10.380  -0.000   0.001   4.314  -0.000  -0.000
  0.045   0.000   0.000  -0.018  -0.000  -0.000  -5.799   0.001
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -5.931
  0.000   0.001  -0.005  -0.000  -0.000   0.001   0.000   0.125
  0.000   0.047   0.000  -0.000  -0.018   0.000   0.002  -0.002
  0.000  -0.000   0.010  -0.000   0.000  -0.002   0.000   0.066
  0.045   0.000   0.000  -0.018  -0.000  -0.000  -6.256   0.001
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001  -6.388
  0.000   0.001  -0.005  -0.000  -0.000   0.001   0.000   0.125
  0.000   0.046   0.000  -0.000  -0.018   0.000   0.002  -0.002
  0.000  -0.000   0.010  -0.000   0.000  -0.002   0.000   0.066
  0.000  -0.000  -0.013  -0.000   0.000   0.001   0.000  -0.001
  0.000  -0.000  -0.027  -0.000  -0.000   0.001   0.001  -0.003
 total augmentation occupancy for first ion, spin component:           1
  1.992  -0.000  -0.000  -0.038   0.000  -0.000  -0.011  -0.000   0.000   0.000   0.000   0.006  -0.000  -0.000  -0.000  -0.000
 -0.000   1.992   0.000   0.000  -0.038   0.000   0.000   0.000  -0.000  -0.010   0.000  -0.000  -0.000   0.000   0.005  -0.000
 -0.000   0.000   1.995  -0.000   0.000  -0.020  -0.000   0.000   0.005   0.000  -0.008   0.000  -0.001  -0.004  -0.000   0.007
 -0.038   0.000  -0.000   0.170  -0.001   0.000  -0.206  -0.001   0.000   0.003  -0.001   0.206   0.001  -0.000  -0.003   0.000
  0.000  -0.038   0.000  -0.001   0.167  -0.001   0.003  -0.000  -0.001  -0.223   0.002  -0.003  -0.000   0.002   0.222  -0.002
 -0.000   0.000  -0.020   0.000  -0.001   0.028  -0.001  -0.002  -0.031   0.003   0.041   0.001   0.002   0.019  -0.003  -0.018
 -0.011   0.000  -0.000  -0.206   0.003  -0.001   3.639  -0.002   0.001  -0.028  -0.000  -2.023   0.003  -0.003   0.028   0.003
 -0.000   0.000   0.000  -0.001  -0.000  -0.002  -0.002   4.903  -0.296   0.005  -0.146   0.003  -3.580   1.044  -0.014   0.553
  0.000  -0.000   0.005   0.000  -0.001  -0.031   0.001  -0.296   5.110  -0.018   1.057  -0.003   1.043  -5.531   0.041  -1.713
  0.000  -0.010   0.000   0.003  -0.223   0.003  -0.028   0.005  -0.018   3.633  -0.001   0.028  -0.014   0.041  -2.022   0.005
  0.000   0.000  -0.008  -0.001   0.002   0.041  -0.000  -0.146   1.057  -0.001   3.945   0.003   0.555  -1.712   0.005  -3.653
  0.006  -0.000   0.000   0.206  -0.003   0.001  -2.023   0.003  -0.003   0.028   0.003   1.535  -0.004   0.004  -0.029  -0.005
 -0.000  -0.000  -0.001   0.001  -0.000   0.002   0.003  -3.580   1.043  -0.014   0.555  -0.004   3.314  -1.583   0.020  -0.846
 -0.000   0.000  -0.004  -0.000   0.002   0.019  -0.003   1.044  -5.531   0.041  -1.712   0.004  -1.583   6.521  -0.058   2.182
 -0.000   0.005  -0.000  -0.003   0.222  -0.003   0.028  -0.014   0.041  -2.022   0.005  -0.029   0.020  -0.058   1.539  -0.008
 -0.000  -0.000   0.007   0.000  -0.002  -0.018   0.003   0.553  -1.713   0.005  -3.653  -0.005  -0.846   2.182  -0.008   4.139
 -0.000   0.001   0.063  -0.000   0.000   0.077  -0.007   0.051  -0.628   0.029   1.138   0.007  -0.040   0.677  -0.025  -1.219
  0.000  -0.000  -0.031  -0.000   0.000   0.005  -0.000  -0.010  -0.069  -0.001   0.112  -0.000   0.004   0.002   0.001  -0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.000  -0.000  -0.006   0.000  -0.000   0.013   0.000  -0.000   0.000   0.000  -0.010  -0.000   0.000  -0.000  -0.000
  0.000  -0.002   0.000   0.000  -0.006   0.000   0.000  -0.000   0.000   0.014  -0.000  -0.000   0.000  -0.000  -0.011   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.005  -0.000  -0.007  -0.000  -0.000  -0.004   0.000   0.006
 -0.006   0.000  -0.000   0.015  -0.000   0.000  -0.075  -0.001  -0.000   0.000  -0.000   0.033   0.000   0.000  -0.000   0.000
  0.000  -0.006   0.000  -0.000   0.015  -0.000   0.000  -0.000  -0.001  -0.081   0.001  -0.000   0.000  -0.000   0.035  -0.000
 -0.000   0.000  -0.002   0.000  -0.000   0.007  -0.000  -0.003  -0.016   0.001   0.026   0.000   0.001  -0.003  -0.000   0.005
  0.013   0.000   0.000  -0.075   0.000  -0.000   2.916   0.002  -0.004  -0.012   0.006  -1.139  -0.001   0.002   0.008  -0.004
  0.000  -0.000   0.000  -0.001  -0.000  -0.003   0.002   3.067   1.227  -0.012   0.667  -0.001  -1.342  -0.713   0.007  -0.387
 -0.000   0.000   0.005  -0.000  -0.001  -0.016  -0.004   1.227  -0.051   0.035  -0.628   0.002  -0.714   0.508  -0.020   0.296
  0.000   0.014  -0.000   0.000  -0.081   0.001  -0.012  -0.012   0.035   2.912   0.002   0.008   0.006  -0.020  -1.137   0.000
  0.000  -0.000  -0.007  -0.000   0.001   0.026   0.006   0.667  -0.628   0.002   0.612  -0.004  -0.386   0.297  -0.000   0.203
 -0.010  -0.000  -0.000   0.033  -0.000   0.000  -1.139  -0.001   0.002   0.008  -0.004   0.447   0.001  -0.001  -0.005   0.002
 -0.000   0.000  -0.000   0.000   0.000   0.001  -0.001  -1.342  -0.714   0.006  -0.386   0.001   0.533   0.451  -0.004   0.243
  0.000  -0.000  -0.004   0.000  -0.000  -0.003   0.002  -0.713   0.508  -0.020   0.297  -0.001   0.451  -0.604   0.013  -0.240
 -0.000  -0.011   0.000  -0.000   0.035  -0.000   0.008   0.007  -0.020  -1.137  -0.000  -0.005  -0.004   0.013   0.445   0.000
 -0.000   0.000   0.006   0.000  -0.000   0.005  -0.004  -0.387   0.296   0.000   0.203   0.002   0.243  -0.240   0.000  -0.356
  0.000  -0.000  -0.010  -0.000   0.000   0.020  -0.002   0.029  -0.061   0.012   0.130   0.001  -0.017   0.025  -0.005  -0.065
 -0.000   0.000   0.004  -0.000   0.000   0.004   0.000  -0.011  -0.068  -0.002   0.103  -0.000   0.007  -0.001   0.001   0.013


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.260   6.240   4.143  10.643
  2        0.351   6.459   4.373  11.183
  3        0.350   6.312   4.438  11.101
  4        0.350   6.312   4.438  11.101
  5        0.349   6.309   4.435  11.093
  6        0.348   6.309   4.434  11.091
  7        0.348   6.309   4.435  11.092
  8        0.349   6.309   4.435  11.093
  9        0.349   6.309   4.436  11.094
 10        0.349   6.311   4.436  11.096
 11        0.349   6.309   4.435  11.093
 12        0.348   6.309   4.434  11.092
 13        0.637   0.049   0.000   0.685
 14        0.636   0.048   0.000   0.684
 15        0.636   0.048   0.000   0.684
 16        0.637   0.049   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.685
 21        0.636   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.685
 23        0.637   0.049   0.000   0.685
 24        0.636   0.048   0.000   0.684
 25        0.636   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.685
 28        0.636   0.048   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.636   0.048   0.000   0.685
 31        0.636   0.048   0.000   0.684
 32        0.637   0.049   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.684
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.857   1.697   0.000   2.554
 38        0.857   1.697   0.000   2.555
 39        0.857   1.696   0.000   2.554
 40        0.857   1.697   0.000   2.554
 41        0.864   1.701   0.000   2.565
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.701   0.000   2.565
 45        0.864   1.700   0.000   2.565
 46        0.864   1.701   0.000   2.565
 47        0.863   1.697   0.000   2.560
 48        0.863   1.697   0.000   2.561
 49        0.864   1.701   0.000   2.565
 50        0.864   1.701   0.000   2.565
 51        0.864   1.701   0.000   2.565
 52        0.864   1.701   0.000   2.565
 53        0.863   1.697   0.000   2.560
 54        0.863   1.697   0.000   2.560
 55        0.863   1.697   0.000   2.561
 56        0.863   1.697   0.000   2.561
 57        0.864   1.698   0.000   2.562
 58        0.864   1.698   0.000   2.562
 59        0.864   1.701   0.000   2.565
 60        0.864   1.701   0.000   2.565
 61        0.863   1.776   0.000   2.640
 62        0.863   1.777   0.000   2.640
 63        0.863   1.776   0.000   2.639
 64        0.863   1.776   0.000   2.639
 65        0.865   1.787   0.000   2.652
 66        0.865   1.787   0.000   2.652
 67        0.865   1.787   0.000   2.652
 68        0.865   1.787   0.000   2.652
 69        0.865   1.787   0.000   2.652
 70        0.865   1.787   0.000   2.652
 71        0.864   1.782   0.000   2.646
 72        0.864   1.781   0.000   2.644
 73        0.865   1.787   0.000   2.652
 74        0.865   1.787   0.000   2.652
 75        0.865   1.787   0.000   2.652
 76        0.865   1.787   0.000   2.652
 77        0.864   1.782   0.000   2.646
 78        0.864   1.781   0.000   2.644
 79        0.864   1.781   0.000   2.645
 80        0.864   1.783   0.000   2.647
 81        0.864   1.782   0.000   2.646
 82        0.864   1.784   0.000   2.648
 83        0.865   1.787   0.000   2.652
 84        0.865   1.787   0.000   2.652
 85        0.874   1.758   0.000   2.631
 86        0.873   1.756   0.000   2.629
 87        0.873   1.757   0.000   2.630
 88        0.874   1.759   0.000   2.633
 89        0.874   1.760   0.000   2.635
 90        0.874   1.760   0.000   2.635
 91        0.874   1.760   0.000   2.635
 92        0.874   1.760   0.000   2.635
 93        0.874   1.760   0.000   2.634
 94        0.874   1.760   0.000   2.635
 95        0.874   1.757   0.000   2.631
 96        0.872   1.756   0.000   2.628
 97        0.874   1.760   0.000   2.635
 98        0.874   1.760   0.000   2.635
 99        0.874   1.760   0.000   2.635
100        0.874   1.760   0.000   2.635
101        0.874   1.759   0.000   2.633
102        0.874   1.759   0.000   2.633
103        0.873   1.756   0.000   2.629
104        0.874   1.758   0.000   2.632
105        0.874   1.759   0.000   2.633
106        0.874   1.759   0.000   2.633
107        0.874   1.760   0.000   2.635
108        0.874   1.760   0.000   2.635
109        1.571   3.574   0.000   5.146
110        1.569   3.565   0.000   5.134
111        1.571   3.574   0.000   5.145
112        1.570   3.563   0.000   5.133
113        1.574   3.560   0.000   5.134
114        1.574   3.560   0.000   5.134
115        1.574   3.560   0.000   5.134
116        1.574   3.560   0.000   5.134
117        1.574   3.560   0.000   5.134
118        1.574   3.560   0.000   5.134
119        1.574   3.558   0.000   5.132
120        1.574   3.559   0.000   5.133
121        1.574   3.560   0.000   5.134
122        1.574   3.560   0.000   5.134
123        1.574   3.560   0.000   5.134
124        1.574   3.560   0.000   5.134
125        1.574   3.559   0.000   5.133
126        1.574   3.559   0.000   5.132
127        1.574   3.558   0.000   5.132
128        1.574   3.558   0.000   5.133
129        1.574   3.559   0.000   5.133
130        1.574   3.559   0.000   5.133
131        1.574   3.560   0.000   5.134
132        1.574   3.560   0.000   5.134
133        1.571   3.575   0.000   5.145
134        1.570   3.564   0.000   5.134
135        1.571   3.574   0.000   5.145
136        1.569   3.564   0.000   5.134
137        1.574   3.560   0.000   5.134
138        1.574   3.560   0.000   5.134
139        1.574   3.560   0.000   5.134
140        1.574   3.560   0.000   5.134
141        1.574   3.560   0.000   5.134
142        1.574   3.560   0.000   5.134
143        1.574   3.558   0.000   5.132
144        1.574   3.558   0.000   5.132
145        1.574   3.560   0.000   5.134
146        1.574   3.560   0.000   5.134
147        1.574   3.560   0.000   5.135
148        1.574   3.560   0.000   5.134
149        1.574   3.559   0.000   5.132
150        1.574   3.559   0.000   5.133
151        1.574   3.559   0.000   5.133
152        1.574   3.559   0.000   5.134
153        1.574   3.559   0.000   5.133
154        1.574   3.559   0.000   5.133
155        1.574   3.560   0.000   5.134
156        1.574   3.560   0.000   5.135
157        1.619   3.310   0.000   4.929
------------------------------------------------
tot      158.943 377.003  52.873 588.819
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.065   0.027   3.317   3.409
  2        0.005   0.024   0.169   0.198
  3        0.018  -0.001   1.425   1.441
  4       -0.018   0.001  -1.425  -1.441
  5       -0.018   0.001  -1.442  -1.459
  6        0.018  -0.001   1.442   1.459
  7       -0.018   0.001  -1.440  -1.457
  8        0.018  -0.001   1.440   1.457
  9        0.018  -0.001   1.436   1.453
 10       -0.018   0.001  -1.436  -1.452
 11       -0.018   0.001  -1.441  -1.457
 12        0.018  -0.001   1.441   1.458
 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        0.002   0.001   0.000   0.003
 38        0.002   0.001   0.000   0.003
 39        0.002   0.001   0.000   0.003
 40        0.002   0.001   0.000   0.003
 41        0.000  -0.000   0.000  -0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.001   0.000  -0.002
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.001   0.000  -0.002
 64       -0.000  -0.001   0.000  -0.002
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.001   0.000  -0.001
 87       -0.000   0.000   0.000   0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.001   0.000  -0.001
 92        0.000   0.001   0.000   0.001
 93        0.000   0.001   0.000   0.001
 94       -0.000  -0.001   0.000  -0.001
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.001   0.000  -0.001
100        0.000   0.001   0.000   0.001
101       -0.000  -0.001   0.000  -0.001
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.001
108       -0.000  -0.001   0.000  -0.001
109       -0.001  -0.013   0.000  -0.014
110        0.000   0.018   0.000   0.018
111       -0.001  -0.012   0.000  -0.013
112        0.000   0.016   0.000   0.016
113       -0.000  -0.016   0.000  -0.017
114        0.000   0.016   0.000   0.017
115       -0.000  -0.016   0.000  -0.016
116        0.000   0.016   0.000   0.016
117        0.000   0.016   0.000   0.017
118       -0.000  -0.016   0.000  -0.017
119        0.000   0.016   0.000   0.017
120       -0.000  -0.016   0.000  -0.017
121        0.000   0.016   0.000   0.017
122       -0.000  -0.016   0.000  -0.017
123        0.000   0.016   0.000   0.017
124       -0.000  -0.016   0.000  -0.017
125        0.000   0.016   0.000   0.017
126       -0.000  -0.016   0.000  -0.017
127        0.000   0.016   0.000   0.017
128       -0.000  -0.016   0.000  -0.017
129        0.000   0.016   0.000   0.017
130       -0.000  -0.016   0.000  -0.016
131        0.000   0.016   0.000   0.017
132       -0.000  -0.016   0.000  -0.017
133       -0.001  -0.011   0.000  -0.013
134        0.000   0.018   0.000   0.018
135       -0.001  -0.013   0.000  -0.014
136        0.000   0.018   0.000   0.018
137        0.000   0.016   0.000   0.017
138       -0.000  -0.016   0.000  -0.017
139        0.000   0.016   0.000   0.016
140       -0.000  -0.016   0.000  -0.016
141        0.000   0.016   0.000   0.017
142       -0.000  -0.016   0.000  -0.017
143        0.000   0.016   0.000   0.017
144       -0.000  -0.016   0.000  -0.017
145       -0.000  -0.016   0.000  -0.017
146        0.000   0.016   0.000   0.017
147        0.000   0.016   0.000   0.017
148       -0.000  -0.016   0.000  -0.017
149        0.000   0.016   0.000   0.017
150       -0.000  -0.016   0.000  -0.017
151       -0.000  -0.016   0.000  -0.017
152        0.000   0.016   0.000   0.017
153       -0.000  -0.016   0.000  -0.017
154        0.000   0.016   0.000   0.017
155       -0.000  -0.016   0.000  -0.017
156        0.000   0.016   0.000   0.017
157        0.000   0.024   0.000   0.024
------------------------------------------------
tot        0.072   0.090   3.487   3.648
 
    FORLOC:  cpu time    0.1467: real time    0.1467
    FORNL :  cpu time    5.5805: real time    5.5847
    STRESS:  cpu time    7.9463: real time    7.9497
    FORCOR:  cpu time    0.6551: real time    0.6560
    OFIELD:  cpu time    0.0018: real time    0.0028

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

         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)  -10.03965

 E6    (eV) :    -6.8184
 E8    (eV) :    -3.2212
 % E8        : 32.08
    FORVDW:  cpu time    1.1797: real time    1.4292

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   588.04435   588.04435   588.04435
  Ewald   12205.04937 12038.60963 11672.09795    -0.09354  -499.48176   -34.59486
  Hartree 27128.23399 27180.21069 26814.88498    -0.29413  -501.68618   -29.15988
  E(xc)   -3416.11823 -3417.06947 -3417.01655    -0.00176     0.07919    -0.02598
  Local  -48864.75960-48799.70793-48066.90645     0.27686  1002.74528    63.32808
  n-local -1900.57242 -1912.41875 -1912.59427    -0.00487    -0.17919     0.20332
  augment  1370.16599  1386.49277  1386.61219     0.05276     0.06486    -0.17037
  Kinetic 12889.08415 12935.34210 12934.87924     0.30675    -0.44146     0.06881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.82441    -4.87975    -4.84910     0.00199     0.04434     0.00015
  -------------------------------------------------------------------------------------
  Total      -5.69680    -5.37635    -4.84767     0.24407     1.14508    -0.35071
  in kB      -1.92517    -1.81688    -1.63822     0.08248     0.38697    -0.11852
  external pressure =       -1.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4741.03
      direct lattice vectors                 reciprocal lattice vectors
    18.855500000  0.000000000  0.000000000     0.053034923  0.030618493  0.043292866
    -9.427914984 16.330285975  0.000000000     0.000000000  0.061235915  0.021637831
    -9.427814987 -5.440614059 15.397152388     0.000000000  0.000000000  0.064947074

  length of vectors
    18.855500000 18.856400000 18.856200000     0.074996450  0.064946385  0.064947074


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.939E+03 -.156E+01 0.193E+01   -.936E+03 0.155E+01 -.189E+01   -.331E+01 0.341E-02 -.407E-01
   -.602E+03 -.142E+01 0.197E+01   0.602E+03 0.140E+01 -.195E+01   -.515E+00 0.240E-01 -.256E-01
   -.293E+01 0.582E+03 0.823E+03   0.292E+01 -.585E+03 -.827E+03   0.784E-02 0.270E+01 0.382E+01
   -.301E+01 -.582E+03 -.823E+03   0.300E+01 0.585E+03 0.827E+03   0.695E-02 -.270E+01 -.382E+01
   0.510E+03 0.872E+03 0.170E+01   -.513E+03 -.876E+03 -.171E+01   0.237E+01 0.399E+01 0.632E-02
   -.514E+03 -.860E+03 -.193E+01   0.516E+03 0.864E+03 0.194E+01   -.234E+01 -.400E+01 -.545E-02
   0.509E+03 0.291E+03 -.825E+03   -.512E+03 -.292E+03 0.829E+03   0.237E+01 0.133E+01 -.377E+01
   -.513E+03 -.284E+03 0.810E+03   0.515E+03 0.285E+03 -.814E+03   -.234E+01 -.134E+01 0.379E+01
   0.510E+03 -.291E+03 0.825E+03   -.512E+03 0.292E+03 -.829E+03   0.235E+01 -.133E+01 0.378E+01
   -.512E+03 0.285E+03 -.811E+03   0.514E+03 -.286E+03 0.815E+03   -.234E+01 0.134E+01 -.380E+01
   0.510E+03 -.872E+03 -.159E+01   -.513E+03 0.877E+03 0.160E+01   0.237E+01 -.400E+01 -.615E-02
   -.513E+03 0.860E+03 0.174E+01   0.516E+03 -.864E+03 -.174E+01   -.235E+01 0.401E+01 0.369E-02
   0.759E+02 0.403E+02 -.194E+02   -.812E+02 -.433E+02 0.192E+02   0.522E+01 0.298E+01 0.113E+00
   -.734E+02 -.379E+02 0.197E+02   0.786E+02 0.409E+02 -.196E+02   -.519E+01 -.299E+01 -.114E+00
   -.733E+02 0.312E+02 -.297E+02   0.786E+02 -.321E+02 0.325E+02   -.523E+01 0.861E+00 -.281E+01
   0.757E+02 -.318E+02 0.315E+02   -.810E+02 0.327E+02 -.344E+02   0.521E+01 -.887E+00 0.286E+01
   -.950E+01 -.805E+02 -.340E+02   0.113E+02 0.854E+02 0.368E+02   -.185E+01 -.494E+01 -.288E+01
   0.917E+01 0.810E+02 0.341E+02   -.110E+02 -.860E+02 -.370E+02   0.184E+01 0.494E+01 0.288E+01
   0.925E+01 0.510E+01 0.877E+02   -.111E+02 -.616E+01 -.933E+02   0.185E+01 0.106E+01 0.562E+01
   -.946E+01 -.520E+01 -.872E+02   0.113E+02 0.626E+01 0.928E+02   -.184E+01 -.107E+01 -.562E+01
   0.657E+02 0.483E+02 -.342E+02   -.691E+02 -.524E+02 0.371E+02   0.336E+01 0.406E+01 -.287E+01
   -.657E+02 -.475E+02 0.335E+02   0.691E+02 0.515E+02 -.364E+02   -.336E+01 -.407E+01 0.288E+01
   0.758E+02 0.318E+02 -.315E+02   -.810E+02 -.326E+02 0.344E+02   0.520E+01 0.893E+00 -.288E+01
   -.733E+02 -.313E+02 0.296E+02   0.785E+02 0.322E+02 -.324E+02   -.521E+01 -.870E+00 0.283E+01
   -.658E+02 0.474E+02 -.335E+02   0.691E+02 -.515E+02 0.364E+02   -.336E+01 0.407E+01 -.288E+01
   0.657E+02 -.483E+02 0.342E+02   -.691E+02 0.523E+02 -.371E+02   0.336E+01 -.406E+01 0.288E+01
   -.943E+01 0.521E+01 0.872E+02   0.113E+02 -.628E+01 -.928E+02   -.184E+01 0.107E+01 0.562E+01
   0.921E+01 -.513E+01 -.877E+02   -.111E+02 0.619E+01 0.933E+02   0.185E+01 -.106E+01 -.562E+01
   0.270E+00 -.859E+02 -.200E+02   -.239E+00 0.920E+02 0.199E+02   -.296E-01 -.601E+01 0.837E-01
   0.256E+00 0.860E+02 0.194E+02   -.218E+00 -.920E+02 -.193E+02   -.360E-01 0.601E+01 -.121E+00
   -.734E+02 0.381E+02 -.192E+02   0.786E+02 -.411E+02 0.190E+02   -.520E+01 0.298E+01 0.143E+00
   0.759E+02 -.404E+02 0.196E+02   -.812E+02 0.433E+02 -.195E+02   0.522E+01 -.298E+01 -.116E+00
   0.285E+00 -.101E+02 0.877E+02   -.289E+00 0.122E+02 -.933E+02   0.981E-02 -.210E+01 0.563E+01
   0.206E+00 0.102E+02 -.877E+02   -.189E+00 -.123E+02 0.933E+02   -.859E-02 0.211E+01 -.562E+01
   0.921E+01 -.810E+02 -.341E+02   -.110E+02 0.860E+02 0.370E+02   0.184E+01 -.494E+01 -.288E+01
   -.948E+01 0.805E+02 0.340E+02   0.113E+02 -.854E+02 -.368E+02   -.184E+01 0.494E+01 0.288E+01
   0.148E+02 -.214E+03 -.983E+02   -.152E+02 0.221E+03 0.988E+02   0.329E+00 -.613E+01 -.469E+00
   0.159E+02 0.214E+03 0.993E+02   -.162E+02 -.220E+03 -.998E+02   0.340E+00 0.614E+01 0.444E+00
   0.132E+02 0.218E+02 0.235E+03   -.135E+02 -.202E+02 -.241E+03   0.307E+00 -.161E+01 0.590E+01
   0.146E+02 -.222E+02 -.235E+03   -.149E+02 0.206E+02 0.241E+03   0.326E+00 0.159E+01 -.592E+01
   0.214E+03 0.103E+03 -.725E+02   -.218E+03 -.106E+03 0.750E+02   0.376E+01 0.357E+01 -.253E+01
   -.215E+03 -.102E+03 0.723E+02   0.219E+03 0.106E+03 -.748E+02   -.375E+01 -.357E+01 0.253E+01
   -.215E+03 0.102E+03 -.723E+02   0.219E+03 -.106E+03 0.748E+02   -.375E+01 0.357E+01 -.253E+01
   0.214E+03 -.103E+03 0.725E+02   -.218E+03 0.106E+03 -.751E+02   0.376E+01 -.357E+01 0.253E+01
   0.192E+02 -.956E+01 0.248E+03   -.180E+02 0.885E+01 -.254E+03   -.122E+01 0.711E+00 0.560E+01
   -.192E+02 0.136E+02 -.249E+03   0.180E+02 -.129E+02 0.254E+03   0.122E+01 -.705E+00 -.560E+01
   -.194E+03 0.135E+03 -.743E+02   0.199E+03 -.137E+03 0.768E+02   -.492E+01 0.145E+01 -.255E+01
   0.196E+03 -.134E+03 0.704E+02   -.200E+03 0.135E+03 -.730E+02   0.492E+01 -.146E+01 0.255E+01
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 -----------------------------------------------------------------------------------------------
   0.243E+02 -.282E+00 0.763E+00   -.909E-12 -.580E-12 -.227E-11   -.243E+02 0.280E+00 -.752E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.31989      5.44469      7.70247        -0.021679      0.000182     -0.002438
      1.52737      5.44121      7.69983        -0.004032      0.003263     -0.002426
     -9.42812     10.33946     14.61946         0.000986      0.001365      0.002204
      9.42762      0.54993      0.77775        -0.001273      0.005489      0.005259
     -5.19654     12.79445      7.69725        -0.003641      0.002049     -0.001083
      5.19749     -1.89328      7.70006         0.009330     -0.003140      0.002632
     13.66261      7.89119      0.77736        -0.002145      0.004223      0.000119
    -13.65707      2.99659     14.62405         0.007646      0.001669      0.003335
     -5.19269      2.99891     14.61936        -0.003522     -0.003138      0.000543
      5.19748      7.89314      0.77326         0.008215     -0.004042      0.000117
     13.65945     -1.90365      7.70051        -0.001949     -0.006269      0.003347
    -13.65840     12.78381      7.69789         0.003885      0.002982     -0.000578
     -2.15975      9.61629      8.11211        -0.000118     -0.005263     -0.002998
      2.15264      1.29340      7.27924         0.002355      0.004453      0.006115
      2.17333      6.44379      3.62308        -0.006087     -0.001834      0.017649
     -2.15345      4.45026     11.77467        -0.004727     -0.001238     -0.002943
     -2.77274     14.97789      3.59747        -0.001220      0.002222     -0.000915
      2.77278     -4.08693     11.79915         0.001724      0.000141      0.000198
      2.77223     12.48747      0.07719         0.001755      0.001567     -0.001146
     -2.77332     -1.59745     15.31980        -0.001375     -0.000170      0.000312
     -4.93104     11.24485      3.59825        -0.003183      0.001984      0.000391
      4.92886     -0.35262     11.79975         0.003153      0.000254      0.001712
     -2.14308      6.43753      3.63289        -0.003442      0.000503      0.005350
      2.16260      4.44939     11.76747        -0.006122      0.000185     -0.019017
      4.92965     11.24271      3.59713         0.003278      0.000216     -0.001541
     -4.93084     -0.35507     11.79918        -0.003234     -0.001841     -0.000423
     -2.77363     12.48725      0.07756        -0.001394      0.000413     -0.000002
      2.77217     -1.59789     15.32005         0.001318     -0.000789      0.001256
      0.00930     13.34069      8.12677         0.002184     -0.002575     -0.002963
      0.01075     -2.45028      7.27752         0.002001      0.001298     -0.000292
      2.15597      9.60020      8.10092        -0.000003     -0.007204     -0.001294
     -2.16281      1.27136      7.27781         0.002071      0.004665      0.002899
      0.00382      7.67641      0.10643         0.005237     -0.002951      0.009363
      0.00708      3.21250     15.29233         0.008425      0.004309     -0.008433
      2.77209     14.97623      3.59830         0.001374      0.000154      0.000041
     -2.77287     -4.08826     11.79998        -0.001448     -0.001542      0.001247
     -0.04057      7.95696      8.04692        -0.002849     -0.004506     -0.001930
     -0.04512      2.93207      7.34301        -0.001499      0.004747      0.003432
     -0.01234      5.94779      5.20910        -0.018166     -0.001807      0.007468
     -0.03853      4.93995     10.19041        -0.004480      0.000262     -0.006955
     -1.78264     14.79292      1.08726        -0.000870      0.001779     -0.001063
      1.78243     -3.90346     14.30979         0.001281     -0.000961      0.001037
      1.78208     14.79274      1.08757         0.001025      0.001016      0.000282
     -1.78247     -3.90332     14.31005        -0.001140     -0.001139      0.001598
     -4.27658     13.35923      5.15614        -0.001516      0.002077     -0.000671
      4.27512     -2.46367     10.24106         0.002549     -0.001511      0.000404
     -2.48931      7.38658      1.11301         0.000072     -0.001190      0.005902
      2.49711      3.50264     14.28784         0.004684      0.000471     -0.011717
      4.27669     10.47850      1.08492         0.001704      0.001638     -0.001274
     -4.27469      0.41249     14.30877        -0.001942     -0.000716      0.001125
     -4.27455     10.47731      1.08840        -0.000504      0.000900      0.000164
      4.27561      0.41200     14.31158         0.003875     -0.003031      0.002037
     -2.49289     12.30658      8.06071         0.000614     -0.003273     -0.002975
      2.49634     -1.40246      7.33688         0.001580      0.004452      0.000724
      2.49597     12.29456      8.05928         0.001660     -0.006626     -0.002025
     -2.49267     -1.41752      7.33667         0.000648      0.002503      0.001526
      2.49730      7.38917      1.10616         0.004498     -0.002232      0.010177
     -2.49007      3.50204     14.28934         0.003090      0.000852     -0.002852
      4.27508     13.35374      5.15652         0.003175      0.001025     -0.000912
     -4.27648     -2.46909     10.24158        -0.001468     -0.001535      0.000624
     -0.00414      9.44548      8.12436        -0.000744     -0.004039      0.000734
     -0.00740      1.44423      7.26189        -0.000103      0.003651      0.001775
      0.01337      6.36940      3.77804        -0.006459     -0.001736      0.008185
      0.00108      4.52021     11.62126        -0.002022      0.001362     -0.007401
     -2.70173     13.84619      1.75711        -0.000656      0.000623     -0.000835
      2.70124     -2.95620     13.64006         0.000516      0.000286     -0.000457
      2.70096     13.84564      1.75735         0.000013     -0.000255     -0.000490
     -2.70159     -2.95650     13.64034        -0.001093     -0.000096      0.000336
     -3.91511     13.14825      3.73663        -0.000989      0.000259     -0.000595
      3.91372     -2.25585     11.66093         0.001649      0.001434     -0.000145
     -1.20695      7.06505      1.78985         0.000145      0.000953      0.004467
      1.21740      3.82529     13.60772         0.004418     -0.000434     -0.011321
      3.91429     11.74663      1.75625         0.001544      0.000538      0.000276
     -3.91453     -0.85733     13.63956        -0.000400     -0.000260     -0.000070
     -3.91472     11.74714      1.75785        -0.000494     -0.000070      0.000429
      3.91353     -0.85645     13.64070         0.002163     -0.000260      0.001061
     -1.21260     11.55739      8.13657         0.002041     -0.002758     -0.003670
      1.21533     -0.65537      7.25873         0.002365      0.003372      0.002209
      1.21552     11.54676      8.13387         0.001678     -0.004136     -0.002260
     -1.21297     -0.66842      7.25798         0.002394      0.001868      0.003210
      1.21961      7.06614      1.78729         0.002090     -0.000922      0.011881
     -1.20912      3.82410     13.61345         0.002537     -0.000623     -0.007959
      3.91367     13.14556      3.73655         0.001043     -0.000797     -0.000381
     -3.91504     -2.25846     11.66101        -0.001117     -0.000795     -0.000400
     -1.21470     10.15572      8.13197        -0.000005     -0.002251      0.001600
      1.21016      0.74809      7.25904         0.000767      0.004510      0.003579
      1.22496      6.60142      3.11148        -0.002588     -0.001136      0.012272
     -1.20950      4.28944     12.29174        -0.001655      0.001127     -0.007535
     -3.10626     14.08191      3.07692        -0.003953      0.002398     -0.001155
      3.10588     -3.19094     12.32004         0.003048     -0.000083      0.001190
      3.10570     12.67974      1.09545         0.003314      0.002304     -0.001537
     -3.10642     -1.79021     14.30149        -0.002722     -0.001361      0.000204
     -4.32113     11.98101      3.07757        -0.003957      0.003057     -0.000653
      4.31951     -1.08907     12.32069         0.003866     -0.001683      0.001394
     -1.20112      6.59947      3.11236        -0.002618      0.001484      0.003984
      1.21652      4.29003     12.28290        -0.001652      0.000303     -0.010160
      4.31998     11.97909      3.07645         0.004892      0.001515     -0.001930
     -4.32098     -1.09121     12.31993        -0.003798     -0.002665      0.001019
     -3.10665     12.68000      1.09591        -0.002100      0.001859     -0.000594
      3.10557     -1.79000     14.30175         0.002484     -0.001527      0.001197
      0.00403     12.25207      8.14104         0.002666     -0.004419     -0.002181
      0.00439     -1.36181      7.25650         0.002287      0.003817      0.001519
      1.21233     10.14332      8.12635        -0.000095     -0.006392     -0.002063
     -1.21707      0.73306      7.25766         0.000397      0.002076      0.002750
      0.00529      7.29594      1.12670         0.003830     -0.001691      0.009973
      0.00529      3.59393     14.27244         0.005352      0.001850     -0.011111
      3.10545     14.08034      3.07743         0.003745      0.000797     -0.001306
     -3.10626     -3.19224     12.32059        -0.003258     -0.003255      0.001004
     -1.18975      7.38800      8.01426        -0.005732      0.001468     -0.001566
      1.06923      3.56857      7.38787        -0.000707      0.006444      0.012078
     -1.18841      5.09560      9.64295        -0.004969     -0.001015     -0.003367
      1.10562      5.78730      5.81983        -0.022361      0.001413      0.013769
     -8.05304     11.38689     13.67319         0.001117      0.000637     -0.001353
      8.05295     -0.49750      1.72388        -0.000743     -0.000126      0.001021
     -8.05329      9.09830     15.29212         0.000810     -0.000562     -0.000925
      8.05304      1.79115      0.10543        -0.000860      0.001094     -0.000233
     -4.98063     12.47302      5.76613        -0.001517      0.001191     -0.001946
      4.97887     -1.57648      9.63258         0.004524      0.000040      0.002531
     -3.59880      7.22212      1.74158        -0.001998      0.002221      0.005151
      3.60721      3.66652     13.66081         0.004224     -0.000309     -0.011693
      4.97878      9.60783      1.71862         0.004223      0.001891     -0.000809
     -4.97572      1.28369     13.67418        -0.001752     -0.002102      0.000520
     13.27578      6.08021      0.10546         0.001259     -0.000624      0.001068
    -13.27304      4.80819     15.29550         0.003328      0.001989      0.001077
     -6.95539     13.64268      7.38833        -0.000565      0.004969      0.000176
      6.95830     -2.73890      8.00923         0.004302     -0.002660     -0.001774
     -3.60309     -0.77144      7.39163         0.002426      0.003584      0.000835
      3.60642     11.64923      8.00520         0.003202     -0.004718     -0.005192
      6.95842      8.46474      0.08579         0.003577      0.000750      0.000210
     -6.95382      2.42635     15.30940        -0.000883     -0.002401      0.009190
     13.27292     -1.93127      5.76946         0.002148      0.001072     -0.002647
    -13.27449     12.81520      9.63015         0.000940     -0.002686      0.000854
     -1.15796      5.79344      5.76549        -0.023642      0.001981     -0.004045
      1.07447      5.09690      9.57053        -0.004468      0.005929     -0.008680
     -1.19401      3.50040      7.39223        -0.002907     -0.001621     -0.005193
      1.07337      7.32059      7.98919        -0.003562     -0.006942      0.010176
     10.80264      1.79096      0.10523         0.000803      0.001096      0.000403
    -10.80281      9.09837     15.29189        -0.000146     -0.000711     -0.001224
     10.80242     -0.49760      1.72414         0.001018     -0.000133      0.000986
    -10.80273     11.38713     13.67336        -0.000201     -0.000318     -0.001126
     -4.97574      9.60607      1.72273        -0.003139      0.002389      0.000147
      4.97823      1.28244     13.67807         0.005708     -0.003695      0.002583
     -3.60354     11.66095      8.00614         0.002166     -0.004233     -0.003834
      3.60681     -0.75730      7.39211         0.003219      0.002947      0.001963
      4.97882     12.46667      5.76521         0.004193      0.000138     -0.002931
     -4.98011     -1.58251      9.63165        -0.001483     -0.001816      0.001749
     -5.58303     12.82153      9.62795         0.002207     -0.002126      0.002171
      5.58149     -1.92513      5.76757         0.001241      0.001270     -0.002052
     11.90177      8.46533      0.08479         0.000224      0.002274     -0.010341
    -11.89595      2.42340     15.31606         0.003722     -0.001871      0.005751
     -3.59871      3.66652     13.65906         0.002014     -0.001307     -0.001333
      3.60707      7.22509      1.73389         0.003337     -0.001166      0.010457
    -11.89741     13.62810      7.38933         0.003891      0.000482     -0.000753
     11.90019     -2.75057      8.00952        -0.001012     -0.005764     -0.002894
     -5.57852      4.81049     15.29090         0.000140      0.000792      0.001173
      5.58185      6.08152      0.10187         0.002886     -0.001274      0.000633
      3.08583      5.43357      7.72691         0.000666      0.009536     -0.030521
 -----------------------------------------------------------------------------------
    total drift:                                0.005020     -0.001945      0.010686


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1218.57160733 eV

  energy  without entropy=    -1218.57160733  energy(sigma->0) =    -1218.57160733
 


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


    POTLOK:  cpu time    0.6386: real time    0.6396


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


 stress matrix after NEB project (eV)
     -5.69680      0.24407     -0.35071
      0.24407     -5.37635      1.14508
     -0.35071      1.14508     -4.84767
  FORCES: max atom, RMS     0.031983    0.007627
  FORCE total and by dimension    0.095568    0.030521
  Stress total and by dimension    9.372630    5.696802
 writing wavefunctions
     LOOP+:  cpu time   87.7890: real time   88.2424
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.260   6.240   4.143  10.643
  2        0.351   6.459   4.373  11.183
  3        0.350   6.312   4.438  11.101
  4        0.350   6.312   4.438  11.101
  5        0.349   6.309   4.435  11.093
  6        0.348   6.309   4.434  11.091
  7        0.348   6.309   4.435  11.092
  8        0.349   6.309   4.435  11.093
  9        0.349   6.309   4.436  11.094
 10        0.349   6.311   4.436  11.096
 11        0.349   6.309   4.435  11.093
 12        0.348   6.309   4.434  11.092
 13        0.637   0.049   0.000   0.685
 14        0.636   0.048   0.000   0.684
 15        0.636   0.048   0.000   0.684
 16        0.637   0.049   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.685
 21        0.636   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.685
 23        0.637   0.049   0.000   0.685
 24        0.636   0.048   0.000   0.684
 25        0.636   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.685
 28        0.636   0.048   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.636   0.048   0.000   0.685
 31        0.636   0.048   0.000   0.684
 32        0.637   0.049   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.684
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.857   1.697   0.000   2.554
 38        0.857   1.697   0.000   2.555
 39        0.857   1.696   0.000   2.554
 40        0.857   1.697   0.000   2.554
 41        0.864   1.701   0.000   2.565
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.701   0.000   2.565
 45        0.864   1.700   0.000   2.565
 46        0.864   1.701   0.000   2.565
 47        0.863   1.697   0.000   2.560
 48        0.863   1.697   0.000   2.561
 49        0.864   1.701   0.000   2.565
 50        0.864   1.701   0.000   2.565
 51        0.864   1.701   0.000   2.565
 52        0.864   1.701   0.000   2.565
 53        0.863   1.697   0.000   2.560
 54        0.863   1.697   0.000   2.560
 55        0.863   1.697   0.000   2.561
 56        0.863   1.697   0.000   2.561
 57        0.864   1.698   0.000   2.562
 58        0.864   1.698   0.000   2.562
 59        0.864   1.701   0.000   2.565
 60        0.864   1.701   0.000   2.565
 61        0.863   1.776   0.000   2.640
 62        0.863   1.777   0.000   2.640
 63        0.863   1.776   0.000   2.639
 64        0.863   1.776   0.000   2.639
 65        0.865   1.787   0.000   2.652
 66        0.865   1.787   0.000   2.652
 67        0.865   1.787   0.000   2.652
 68        0.865   1.787   0.000   2.652
 69        0.865   1.787   0.000   2.652
 70        0.865   1.787   0.000   2.652
 71        0.864   1.782   0.000   2.646
 72        0.864   1.781   0.000   2.644
 73        0.865   1.787   0.000   2.652
 74        0.865   1.787   0.000   2.652
 75        0.865   1.787   0.000   2.652
 76        0.865   1.787   0.000   2.652
 77        0.864   1.782   0.000   2.646
 78        0.864   1.781   0.000   2.644
 79        0.864   1.781   0.000   2.645
 80        0.864   1.783   0.000   2.647
 81        0.864   1.782   0.000   2.646
 82        0.864   1.784   0.000   2.648
 83        0.865   1.787   0.000   2.652
 84        0.865   1.787   0.000   2.652
 85        0.874   1.758   0.000   2.631
 86        0.873   1.756   0.000   2.629
 87        0.873   1.757   0.000   2.630
 88        0.874   1.759   0.000   2.633
 89        0.874   1.760   0.000   2.635
 90        0.874   1.760   0.000   2.635
 91        0.874   1.760   0.000   2.635
 92        0.874   1.760   0.000   2.635
 93        0.874   1.760   0.000   2.634
 94        0.874   1.760   0.000   2.635
 95        0.874   1.757   0.000   2.631
 96        0.872   1.756   0.000   2.628
 97        0.874   1.760   0.000   2.635
 98        0.874   1.760   0.000   2.635
 99        0.874   1.760   0.000   2.635
100        0.874   1.760   0.000   2.635
101        0.874   1.759   0.000   2.633
102        0.874   1.759   0.000   2.633
103        0.873   1.756   0.000   2.629
104        0.874   1.758   0.000   2.632
105        0.874   1.759   0.000   2.633
106        0.874   1.759   0.000   2.633
107        0.874   1.760   0.000   2.635
108        0.874   1.760   0.000   2.635
109        1.571   3.574   0.000   5.146
110        1.569   3.565   0.000   5.134
111        1.571   3.574   0.000   5.145
112        1.570   3.563   0.000   5.133
113        1.574   3.560   0.000   5.134
114        1.574   3.560   0.000   5.134
115        1.574   3.560   0.000   5.134
116        1.574   3.560   0.000   5.134
117        1.574   3.560   0.000   5.134
118        1.574   3.560   0.000   5.134
119        1.574   3.558   0.000   5.132
120        1.574   3.559   0.000   5.133
121        1.574   3.560   0.000   5.134
122        1.574   3.560   0.000   5.134
123        1.574   3.560   0.000   5.134
124        1.574   3.560   0.000   5.134
125        1.574   3.559   0.000   5.133
126        1.574   3.559   0.000   5.132
127        1.574   3.558   0.000   5.132
128        1.574   3.558   0.000   5.133
129        1.574   3.559   0.000   5.133
130        1.574   3.559   0.000   5.133
131        1.574   3.560   0.000   5.134
132        1.574   3.560   0.000   5.134
133        1.571   3.575   0.000   5.145
134        1.570   3.564   0.000   5.134
135        1.571   3.574   0.000   5.145
136        1.569   3.564   0.000   5.134
137        1.574   3.560   0.000   5.134
138        1.574   3.560   0.000   5.134
139        1.574   3.560   0.000   5.134
140        1.574   3.560   0.000   5.134
141        1.574   3.560   0.000   5.134
142        1.574   3.560   0.000   5.134
143        1.574   3.558   0.000   5.132
144        1.574   3.558   0.000   5.132
145        1.574   3.560   0.000   5.134
146        1.574   3.560   0.000   5.134
147        1.574   3.560   0.000   5.135
148        1.574   3.560   0.000   5.134
149        1.574   3.559   0.000   5.132
150        1.574   3.559   0.000   5.133
151        1.574   3.559   0.000   5.133
152        1.574   3.559   0.000   5.134
153        1.574   3.559   0.000   5.133
154        1.574   3.559   0.000   5.133
155        1.574   3.560   0.000   5.134
156        1.574   3.560   0.000   5.135
157        1.619   3.310   0.000   4.929
------------------------------------------------
tot      158.943 377.003  52.873 588.819
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.065   0.027   3.317   3.409
  2        0.005   0.024   0.169   0.198
  3        0.018  -0.001   1.425   1.441
  4       -0.018   0.001  -1.425  -1.441
  5       -0.018   0.001  -1.442  -1.459
  6        0.018  -0.001   1.442   1.459
  7       -0.018   0.001  -1.440  -1.457
  8        0.018  -0.001   1.440   1.457
  9        0.018  -0.001   1.436   1.453
 10       -0.018   0.001  -1.436  -1.452
 11       -0.018   0.001  -1.441  -1.457
 12        0.018  -0.001   1.441   1.458
 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        0.002   0.001   0.000   0.003
 38        0.002   0.001   0.000   0.003
 39        0.002   0.001   0.000   0.003
 40        0.002   0.001   0.000   0.003
 41        0.000  -0.000   0.000  -0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.001   0.000  -0.002
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.001   0.000  -0.002
 64       -0.000  -0.001   0.000  -0.002
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.001   0.000  -0.001
 87       -0.000   0.000   0.000   0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.001   0.000  -0.001
 92        0.000   0.001   0.000   0.001
 93        0.000   0.001   0.000   0.001
 94       -0.000  -0.001   0.000  -0.001
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.001   0.000  -0.001
100        0.000   0.001   0.000   0.001
101       -0.000  -0.001   0.000  -0.001
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.001
108       -0.000  -0.001   0.000  -0.001
109       -0.001  -0.013   0.000  -0.014
110        0.000   0.018   0.000   0.018
111       -0.001  -0.012   0.000  -0.013
112        0.000   0.016   0.000   0.016
113       -0.000  -0.016   0.000  -0.017
114        0.000   0.016   0.000   0.017
115       -0.000  -0.016   0.000  -0.016
116        0.000   0.016   0.000   0.016
117        0.000   0.016   0.000   0.017
118       -0.000  -0.016   0.000  -0.017
119        0.000   0.016   0.000   0.017
120       -0.000  -0.016   0.000  -0.017
121        0.000   0.016   0.000   0.017
122       -0.000  -0.016   0.000  -0.017
123        0.000   0.016   0.000   0.017
124       -0.000  -0.016   0.000  -0.017
125        0.000   0.016   0.000   0.017
126       -0.000  -0.016   0.000  -0.017
127        0.000   0.016   0.000   0.017
128       -0.000  -0.016   0.000  -0.017
129        0.000   0.016   0.000   0.017
130       -0.000  -0.016   0.000  -0.016
131        0.000   0.016   0.000   0.017
132       -0.000  -0.016   0.000  -0.017
133       -0.001  -0.011   0.000  -0.013
134        0.000   0.018   0.000   0.018
135       -0.001  -0.013   0.000  -0.014
136        0.000   0.018   0.000   0.018
137        0.000   0.016   0.000   0.017
138       -0.000  -0.016   0.000  -0.017
139        0.000   0.016   0.000   0.016
140       -0.000  -0.016   0.000  -0.016
141        0.000   0.016   0.000   0.017
142       -0.000  -0.016   0.000  -0.017
143        0.000   0.016   0.000   0.017
144       -0.000  -0.016   0.000  -0.017
145       -0.000  -0.016   0.000  -0.017
146        0.000   0.016   0.000   0.017
147        0.000   0.016   0.000   0.017
148       -0.000  -0.016   0.000  -0.017
149        0.000   0.016   0.000   0.017
150       -0.000  -0.016   0.000  -0.017
151       -0.000  -0.016   0.000  -0.017
152        0.000   0.016   0.000   0.017
153       -0.000  -0.016   0.000  -0.017
154        0.000   0.016   0.000   0.017
155       -0.000  -0.016   0.000  -0.017
156        0.000   0.016   0.000   0.017
157        0.000   0.024   0.000   0.024
------------------------------------------------
tot        0.072   0.090   3.487   3.648
 

 total amount of memory used by VASP on root node   136911. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19732. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      28548. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      197.256
                            User time (sec):      193.873
                          System time (sec):        3.383
                         Elapsed time (sec):      200.098
  
                   Maximum memory used (kb):      402664.
                   Average memory used (kb):           0.
  
                          Minor page faults:       113685
                          Major page faults:            6
                 Voluntary context switches:        28295
