 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.02  06:10:55
 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  0.428  0.501  0.499- 140 1.97 116 1.97 114 1.97 138 1.98   2 2.85
   2  0.579  0.501  0.499- 162 1.56 141 1.94 117 1.95 115 1.95 139 1.95   1 2.85
   3  0.450  0.950  0.949-   4 1.91 143 1.97 145 1.97 120 1.97 118 1.97
   4  0.551  0.051  0.050-   3 1.91 119 1.97 121 1.97 144 1.97 142 1.97
   5  0.450  0.951  0.500-   6 1.91 152 1.97 122 1.97 130 1.98 148 1.98
   6  0.551  0.052  0.500-   5 1.91 123 1.97 153 1.97 131 1.98 149 1.98
   7  0.999  0.501  0.049-   8 1.91 128 1.97 146 1.97 154 1.98 124 1.98
   8  0.000  0.500  0.948-   7 1.91 147 1.97 129 1.97 155 1.98 125 1.98
   9  0.449  0.500  0.950-  10 1.91 160 1.97 127 1.97 135 1.98 156 1.98
  10  0.551  0.500  0.050-   9 1.91 161 1.97 126 1.97 134 1.98 157 1.98
  11  0.999  0.050  0.500-  12 1.91 136 1.97 151 1.97 159 1.98 132 1.98
  12  0.000  0.949  0.500-  11 1.91 137 1.97 150 1.97 158 1.98 133 1.98
  13  0.531  0.766  0.526-  89 1.09
  14  0.470  0.239  0.474-  90 1.09
  15  0.469  0.475  0.238-  91 1.09
  16  0.530  0.527  0.764-  92 1.09
  17  0.467  0.996  0.233-  93 1.09
  18  0.533  0.005  0.766-  94 1.09
  19  0.533  0.767  0.005-  95 1.09
  20  0.467  0.234  0.995-  96 1.09
  21  0.238  0.767  0.233-  97 1.09
  22  0.762  0.234  0.766-  98 1.09
  23  0.238  0.473  0.234-  99 1.09
  24  0.758  0.527  0.762- 100 1.09
  25  0.762  0.767  0.233- 101 1.09
  26  0.238  0.233  0.766- 102 1.09
  27  0.238  0.767  0.005- 103 1.09
  28  0.762  0.234  0.995- 104 1.09
  29  0.761  0.993  0.526- 105 1.09
  30  0.242  0.009  0.473- 106 1.09
  31  0.757  0.762  0.525- 107 1.09
  32  0.240  0.236  0.473- 108 1.09
  33  0.241  0.474  0.007- 109 1.09
  34  0.760  0.527  0.991- 110 1.09
  35  0.762  0.995  0.233- 111 1.09
  36  0.238  0.005  0.766- 112 1.09
  37  0.713  0.424  0.587- 113 1.10
  38  0.665  0.317  0.595- 113 1.10
  39  0.747  0.410  0.690- 113 1.10
  40  0.795  0.391  0.637- 113 1.10
  41  0.588  0.662  0.522- 114 1.28 141 1.28  65 1.49
  42  0.405  0.340  0.477- 140 1.28 115 1.28  66 1.49
  43  0.404  0.478  0.338- 138 1.28 117 1.28  67 1.49
  44  0.589  0.524  0.661- 116 1.28 139 1.28  68 1.49
  45  0.405  0.930  0.070- 143 1.29 119 1.29  69 1.48
  46  0.595  0.071  0.929- 118 1.29 142 1.29  70 1.48
  47  0.595  0.930  0.070- 144 1.29 120 1.29  71 1.48
  48  0.405  0.071  0.929- 121 1.29 145 1.29  72 1.48
  49  0.405  0.930  0.334- 153 1.29 122 1.29  73 1.48
  50  0.595  0.071  0.665- 123 1.29 152 1.29  74 1.48
  51  0.142  0.477  0.071- 155 1.29 124 1.29  75 1.48
  52  0.857  0.523  0.926- 125 1.29 154 1.29  76 1.49
  53  0.595  0.665  0.070- 126 1.29 160 1.29  77 1.48
  54  0.405  0.335  0.930- 161 1.29 127 1.29  78 1.48
  55  0.140  0.666  0.070- 129 1.29 146 1.29  79 1.48
  56  0.859  0.335  0.929- 147 1.29 128 1.29  80 1.48
  57  0.594  0.929  0.523- 131 1.29 148 1.29  81 1.48
  58  0.408  0.075  0.477- 149 1.29 130 1.29  82 1.49
  59  0.857  0.927  0.522- 133 1.29 159 1.29  83 1.49
  60  0.143  0.073  0.477- 132 1.29 158 1.29  84 1.49
  61  0.408  0.478  0.073- 157 1.29 135 1.29  85 1.49
  62  0.593  0.523  0.927- 156 1.29 134 1.29  86 1.49
  63  0.860  0.930  0.334- 150 1.29 136 1.29  87 1.48
  64  0.140  0.070  0.665- 137 1.29 151 1.29  88 1.48
  65  0.640  0.755  0.527-  89 1.40 107 1.40  41 1.49
  66  0.359  0.247  0.473-  90 1.40 108 1.40  42 1.49
  67  0.358  0.473  0.245-  99 1.40  91 1.40  43 1.49
  68  0.640  0.528  0.753- 100 1.40  92 1.40  44 1.49
  69  0.356  0.886  0.114- 103 1.40  93 1.40  45 1.48
  70  0.644  0.114  0.886-  94 1.40 104 1.40  46 1.48
  71  0.644  0.886  0.114- 111 1.40  95 1.40  47 1.48
  72  0.356  0.114  0.886- 112 1.40  96 1.40  48 1.48
  73  0.356  0.887  0.242-  93 1.40  97 1.40  49 1.48
  74  0.644  0.114  0.757-  98 1.40  94 1.40  50 1.48
  75  0.229  0.472  0.115- 109 1.40  99 1.40  51 1.48
  76  0.769  0.528  0.882- 110 1.40 100 1.40  52 1.49
  77  0.644  0.758  0.114- 101 1.40  95 1.40  53 1.48
  78  0.356  0.243  0.886-  96 1.40 102 1.40  54 1.48
  79  0.227  0.758  0.113- 103 1.40  97 1.40  55 1.48
  80  0.772  0.243  0.886-  98 1.40 104 1.40  56 1.48
  81  0.642  0.885  0.528- 105 1.40  89 1.40  57 1.48
  82  0.360  0.119  0.473- 106 1.40  90 1.40  58 1.49
  83  0.769  0.883  0.527- 105 1.40 107 1.40  59 1.49
  84  0.231  0.117  0.472- 106 1.40 108 1.40  60 1.49
  85  0.359  0.473  0.117- 109 1.40  91 1.40  61 1.49
  86  0.641  0.528  0.883- 110 1.40  92 1.40  62 1.49
  87  0.773  0.886  0.242- 101 1.40 111 1.40  63 1.48
  88  0.227  0.114  0.757- 112 1.40 102 1.40  64 1.48
  89  0.598  0.799  0.528-  13 1.09  81 1.40  65 1.40
  90  0.403  0.205  0.473-  14 1.09  66 1.40  82 1.40
  91  0.402  0.473  0.203-  15 1.09  67 1.40  85 1.40
  92  0.598  0.528  0.797-  16 1.09  86 1.40  68 1.40
  93  0.399  0.929  0.199-  17 1.09  69 1.40  73 1.40
  94  0.601  0.071  0.800-  18 1.09  70 1.40  74 1.40
  95  0.601  0.800  0.071-  19 1.09  71 1.40  77 1.40
  96  0.399  0.200  0.929-  20 1.09  72 1.40  78 1.40
  97  0.270  0.801  0.199-  21 1.09  79 1.40  73 1.40
  98  0.729  0.200  0.800-  22 1.09  74 1.40  80 1.40
  99  0.272  0.472  0.201-  23 1.09  75 1.40  67 1.40
 100  0.726  0.528  0.796-  24 1.09  68 1.40  76 1.40
 101  0.730  0.801  0.199-  25 1.09  77 1.40  87 1.40
 102  0.270  0.200  0.800-  26 1.09  88 1.40  78 1.40
 103  0.270  0.801  0.071-  27 1.09  69 1.40  79 1.40
 104  0.729  0.200  0.929-  28 1.09  70 1.40  80 1.40
 105  0.727  0.927  0.528-  29 1.09  81 1.40  83 1.40
 106  0.274  0.075  0.472-  30 1.09  84 1.40  82 1.40
 107  0.725  0.797  0.527-  31 1.09  65 1.40  83 1.40
 108  0.273  0.203  0.472-  32 1.09  84 1.40  66 1.40
 109  0.273  0.472  0.073-  33 1.09  75 1.40  85 1.40
 110  0.727  0.528  0.925-  34 1.09  86 1.40  76 1.40
 111  0.730  0.929  0.199-  35 1.09  71 1.40  87 1.40
 112  0.270  0.071  0.800-  36 1.09  72 1.40  88 1.40
 113  0.730  0.386  0.627-  37 1.10  40 1.10  39 1.10  38 1.10
 114  0.508  0.627  0.520-  41 1.28   1 1.97
 115  0.486  0.380  0.480-  42 1.28   2 1.95
 116  0.509  0.521  0.625-  44 1.28   1 1.97
 117  0.485  0.481  0.378-  43 1.28   2 1.95
 118  0.514  0.993  0.888-  46 1.29   3 1.97
 119  0.487  0.007  0.112-  45 1.29   4 1.97
 120  0.514  0.888  0.993-  47 1.29   3 1.97
 121  0.487  0.112  0.007-  48 1.29   4 1.97
 122  0.367  0.889  0.374-  49 1.29   5 1.97
 123  0.633  0.112  0.625-  50 1.29   6 1.97
 124  0.105  0.481  0.112-  51 1.29   7 1.98
 125  0.894  0.520  0.885-  52 1.29   8 1.98
 126  0.633  0.626  0.111-  53 1.29  10 1.97
 127  0.367  0.374  0.889-  54 1.29   9 1.97
 128  0.895  0.375  0.006-  56 1.29   7 1.97
 129  0.105  0.626  0.993-  55 1.29   8 1.97
 130  0.370  0.997  0.480-  58 1.29   5 1.98
 131  0.632  0.007  0.519-  57 1.29   6 1.98
 132  0.106  0.113  0.481-  60 1.29  11 1.98
 133  0.894  0.886  0.519-  59 1.29  12 1.98
 134  0.631  0.519  0.005-  62 1.29  10 1.98
 135  0.369  0.481  0.996-  61 1.29   9 1.98
 136  0.895  0.007  0.374-  63 1.29  11 1.97
 137  0.105  0.993  0.625-  64 1.29  12 1.97
 138  0.362  0.480  0.373-  43 1.28   1 1.98
 139  0.627  0.521  0.620-  44 1.28   2 1.95
 140  0.363  0.375  0.479-  42 1.28   1 1.97
 141  0.625  0.622  0.519-  41 1.28   2 1.94
 142  0.632  0.112  0.007-  46 1.29   4 1.97
 143  0.368  0.888  0.993-  45 1.29   3 1.97
 144  0.632  0.007  0.112-  47 1.29   4 1.97
 145  0.368  0.993  0.888-  48 1.29   3 1.97
 146  0.104  0.626  0.111-  55 1.29   7 1.97
 147  0.896  0.375  0.888-  56 1.29   8 1.97
 148  0.513  0.888  0.519-  57 1.29   5 1.98
 149  0.489  0.115  0.481-  58 1.29   6 1.98
 150  0.896  0.889  0.374-  63 1.29  12 1.97
 151  0.104  0.111  0.626-  64 1.29  11 1.97
 152  0.514  0.994  0.625-  50 1.29   5 1.97
 153  0.486  0.008  0.374-  49 1.29   6 1.97
 154  0.893  0.520  0.003-  52 1.29   7 1.98
 155  0.106  0.481  0.993-  51 1.29   8 1.98
 156  0.512  0.519  0.886-  62 1.29   9 1.98
 157  0.489  0.481  0.114-  61 1.29  10 1.98
 158  0.107  0.995  0.481-  60 1.29  12 1.98
 159  0.893  0.004  0.519-  59 1.29  11 1.98
 160  0.514  0.626  0.993-  53 1.29   9 1.97
 161  0.486  0.375  0.007-  54 1.29  10 1.97
 162  0.662  0.502  0.498-   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=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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  28  73  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 =     758.0000    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 =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.27       197.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.888534  1.679085 10.741688  0.789492
  Thomas-Fermi vector in A             =   2.009976
 
 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           91
 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) 
   0.42799608  0.50066029  0.49938585
   0.57931450  0.50107485  0.49899617
   0.44960277  0.94966191  0.94926059
   0.55062828  0.05068733  0.05028267
   0.44959004  0.95101571  0.49954627
   0.55132916  0.05164167  0.49975670
   0.99914362  0.50050452  0.04913636
   0.00001022  0.50030760  0.94848967
   0.44932918  0.49996628  0.94981784
   0.55113562  0.50019669  0.05034632
   0.99940828  0.05001550  0.49994309
   0.00043421  0.94949129  0.49971643
   0.53064355  0.76589311  0.52647982
   0.47029519  0.23893009  0.47417015
   0.46948877  0.47459182  0.23773422
   0.53016722  0.52672179  0.76352365
   0.46677472  0.99560729  0.23306777
   0.53305693  0.00530915  0.76605139
   0.53317529  0.76662109  0.00463397
   0.46697290  0.23364450  0.99488981
   0.23766288  0.76718911  0.23294567
   0.76171348  0.23407487  0.76607152
   0.23826019  0.47343070  0.23407445
   0.75840641  0.52741774  0.76171228
   0.76245294  0.76686053  0.23298139
   0.23767676  0.23333887  0.76649628
   0.23827361  0.76684702  0.00455669
   0.76173685  0.23388512  0.99479044
   0.76071090  0.99283838  0.52637525
   0.24199273  0.00891752  0.47343105
   0.75708794  0.76227622  0.52535039
   0.23989883  0.23644517  0.47349015
   0.24149623  0.47351787  0.00713379
   0.75962119  0.52662555  0.99111898
   0.76179780  0.99522898  0.23330158
   0.23817603  0.00490334  0.76633131
   0.71266800  0.42436092  0.58700270
   0.66536526  0.31744289  0.59450149
   0.74732338  0.40988372  0.69046404
   0.79505157  0.39124279  0.63661317
   0.58817463  0.66205072  0.52211343
   0.40525650  0.33962868  0.47707913
   0.40393192  0.47772409  0.33793262
   0.58912622  0.52352975  0.66057994
   0.40537876  0.92972665  0.07026819
   0.59472744  0.07082890  0.92914259
   0.59474479  0.92956607  0.07035782
   0.40540566  0.07069839  0.92921403
   0.40498020  0.93045785  0.33431571
   0.59510851  0.07111980  0.66491516
   0.14197613  0.47728617  0.07100664
   0.85686784  0.52323838  0.92574521
   0.59529707  0.66545662  0.07008893
   0.40491459  0.33474615  0.92959916
   0.14043359  0.66570186  0.06975900
   0.85911511  0.33516373  0.92901269
   0.59361995  0.92900988  0.52265184
   0.40828977  0.07458893  0.47724734
   0.85688957  0.92657975  0.52227969
   0.14291425  0.07288955  0.47731878
   0.40800266  0.47763656  0.07334863
   0.59269285  0.52273317  0.92700972
   0.85961154  0.92974187  0.33444951
   0.14035232  0.07019676  0.66517365
   0.63958450  0.75472616  0.52710851
   0.35900634  0.24703420  0.47259908
   0.35773365  0.47277527  0.24525639
   0.64001553  0.52817836  0.75323733
   0.35634839  0.88641867  0.11361776
   0.64355412  0.11434961  0.88566507
   0.64370193  0.88615757  0.11374571
   0.35640485  0.11405761  0.88583263
   0.35603346  0.88667691  0.24205125
   0.64372146  0.11444773  0.75714325
   0.22945390  0.47235203  0.11535899
   0.76927532  0.52810999  0.88157275
   0.64405433  0.75773130  0.11355866
   0.35610325  0.24250032  0.88596058
   0.22748199  0.75798162  0.11348657
   0.77220495  0.24292292  0.88567221
   0.64163759  0.88462435  0.52756703
   0.36006848  0.11875720  0.47257699
   0.76927555  0.88270703  0.52714423
   0.23051116  0.11741925  0.47245035
   0.35943886  0.47278189  0.11727233
   0.64082689  0.52782557  0.88261775
   0.77263314  0.88629351  0.24216686
   0.22745052  0.11386343  0.75740758
   0.59802355  0.79885075  0.52759691
   0.40262441  0.20473470  0.47268676
   0.40172227  0.47295824  0.20326811
   0.59769896  0.52806173  0.79688047
   0.39908577  0.92949035  0.19925568
   0.60072760  0.07143790  0.79992649
   0.60092626  0.80047777  0.07071827
   0.39920835  0.19975026  0.92881590
   0.27012171  0.80093650  0.19917644
   0.72949113  0.20017042  0.79994467
   0.27157468  0.47231058  0.20112745
   0.72604430  0.52838363  0.79571272
   0.72999891  0.80063017  0.19923294
   0.27014536  0.19958384  0.80027200
   0.27047742  0.80073316  0.07063384
   0.72941062  0.20007377  0.92864184
   0.72740628  0.92658046  0.52755145
   0.27402374  0.07519538  0.47230552
   0.72539202  0.79671974  0.52695913
   0.27291923  0.20320540  0.47234968
   0.27327681  0.47235959  0.07339929
   0.72674121  0.52801393  0.92493207
   0.72961453  0.92915125  0.19943623
   0.27045013  0.07101669  0.80018043
   0.72995981  0.38574015  0.62709777
   0.50824137  0.62656463  0.51972987
   0.48596690  0.37984747  0.48029466
   0.50905823  0.52094507  0.62510260
   0.48465371  0.48100577  0.37804588
   0.51367319  0.99338936  0.88778624
   0.48652153  0.00710736  0.11167584
   0.51365839  0.88819836  0.99293815
   0.48653335  0.11211222  0.00660122
   0.36706766  0.88948528  0.37406787
   0.63335252  0.11234300  0.62548514
   0.10521880  0.48078347  0.11176157
   0.89371900  0.51967871  0.88512471
   0.63347342  0.62593196  0.11118744
   0.36682088  0.37437209  0.88860067
   0.89476089  0.37509472  0.00620959
   0.10488065  0.62604170  0.99250560
   0.36959362  0.99685708  0.48017580
   0.63198861  0.00655151  0.51930317
   0.10588911  0.11339060  0.48076942
   0.89372673  0.88593835  0.51877904
   0.63124222  0.51945416  0.00459046
   0.36941507  0.48070293  0.99565164
   0.89511403  0.00689168  0.37435169
   0.10484577  0.99299957  0.62541045
   0.36194843  0.48026894  0.37344113
   0.62655133  0.52050964  0.62043940
   0.36296696  0.37496574  0.47925615
   0.62540097  0.62191657  0.51861343
   0.63247183  0.11215721  0.00659473
   0.36773069  0.88828379  0.99290048
   0.63243837  0.00697393  0.11174404
   0.36771947  0.99329644  0.88782716
   0.10375627  0.62595747  0.11074385
   0.89551844  0.37461441  0.88776935
   0.51261546  0.88828988  0.51916158
   0.48927481  0.11519498  0.48072461
   0.89620474  0.88863813  0.37397889
   0.10364511  0.11119974  0.62554034
   0.51361460  0.99393270  0.62497271
   0.48634632  0.00771130  0.37397759
   0.89280448  0.52008500  0.00339608
   0.10611512  0.48062896  0.99346292
   0.51167452  0.51921549  0.88646197
   0.48897905  0.48113265  0.11395289
   0.10712054  0.99528428  0.48052976
   0.89294831  0.00426701  0.51919535
   0.51373972  0.62555882  0.99294205
   0.48637050  0.37451302  0.00679606
   0.66188013  0.50223237  0.49756668
 
 position of ions in cartesian coordinates  (Angst):
  -1.35822000  5.45896000  7.68912000
   1.49473000  5.46785000  7.68312000
  -9.42530000 10.34369000 14.61591000
   9.43044000  0.55417000  0.77421000
  -5.19848000 12.81252000  7.69159000
   5.19710000 -1.87566000  7.69483000
  13.65739000  7.90605000  0.75656000
 -13.65885000  3.00980000 14.60404000
  -5.19602000  2.99700000 14.62449000
   5.20147000  7.89444000  0.77519000
  13.65943000 -1.90323000  7.69770000
 -13.65477000 12.78670000  7.69421000
  -2.17878000  9.64288000  8.10629000
   2.14465000  1.32202000  7.30087000
   2.13672000  6.45680000  3.66043000
  -2.16768000  4.44748000 11.75609000
  -2.78255000 14.99052000  3.58858000
   2.77881000 -4.08109000 11.79501000
   2.78196000 12.49393000  0.07135000
  -2.77741000 -1.59733000 15.31847000
  -4.94791000 11.26105000  3.58670000
   4.93327000 -0.34539000 11.79532000
  -2.17776000  6.45775000  3.60408000
   2.14640000  4.46870000 11.72820000
   4.95003000 11.25549000  3.58725000
  -4.94477000 -0.35972000 11.80186000
  -2.77996000 12.49804000  0.07016000
   2.77918000 -1.59286000 15.31694000
   0.02062000 13.34953000  8.10468000
   0.01540000 -2.43013000  7.28949000
   2.13569000  9.58996000  8.08890000
  -2.16975000  1.28514000  7.29040000
   0.02199000  7.69387000  0.10984000
   0.01397000  3.20765000 15.26041000
   2.78162000 14.98307000  3.59218000
  -2.78013000 -4.08924000 11.79932000
   3.90272000  3.73628000  9.03817000
   3.94812000  1.94948000  9.15363000
   3.71724000  2.93697000 10.63118000
   5.30062000  2.92554000  9.80203000
  -0.07382000  7.97086000  8.03906000
  -0.05849000  2.95063000  7.34566000
  -0.07357000  5.96281000  5.20320000
  -0.05535000  4.95543000 10.17105000
  -1.78424000 14.80040000  1.08193000
   1.78633000 -3.89845000 14.30615000
   1.78702000 14.79729000  1.08331000
  -1.78287000 -3.90097000 14.30725000
  -4.28804000 13.37576000  5.14751000
   4.28186000 -2.45614000 10.23780000
  -2.49222000  7.40790000  1.09330000
   2.49587000  3.50801000 14.25384000
   4.28997000 10.48577000  1.07917000
  -4.28518000  0.40891000 14.31318000
  -4.28591000 10.49157000  1.07409000
   4.28059000  0.41892000 14.30415000
  -2.49309000 12.32745000  8.04735000
   2.49589000 -1.37846000  7.34825000
   2.49741000 12.28979000  8.04162000
  -2.49255000 -1.40660000  7.34935000
   2.49846000  7.40088000  1.12936000
  -2.49244000  3.49288000 14.27331000
   4.28975000 13.36334000  5.14957000
  -4.28653000 -2.47262000 10.24178000
  -0.02529000  9.45710000  8.11597000
  -0.01535000  1.46291000  7.27668000
  -0.02427000  6.38621000  3.77625000
  -0.01319000  4.52723000 11.59771000
  -2.70912000 13.85732000  1.74939000
   2.70657000 -2.95120000 13.63672000
   2.71033000 13.85236000  1.75136000
  -2.70660000 -2.95688000 13.63930000
  -3.92834000 13.16278000  3.72690000
   3.92048000 -2.25036000 11.65785000
  -1.21441000  7.08602000  1.77620000
   1.21479000  3.82789000 13.57371000
   3.92953000 11.75614000  1.74848000
  -3.92444000 -0.86007000 13.64127000
  -3.92683000 11.76062000  1.74737000
   3.92010000 -0.85160000 13.63683000
  -1.21557000 11.57588000  8.12303000
   1.21427000 -0.63177000  7.27634000
   1.21317000 11.54687000  8.11652000
  -1.21479000 -0.65293000  7.27439000
   1.21443000  7.08263000  1.80566000
  -1.21434000  3.81756000 13.58980000
   3.92938000 13.15589000  3.72868000
  -3.92550000 -2.26134000 11.66192000
  -1.22955000 10.17501000  8.12349000
   1.20506000  0.77167000  7.27803000
   1.19929000  6.61764000  3.12975000
  -1.22145000  4.28788000 12.26969000
  -3.11674000 14.09477000  3.06797000
   3.11195000 -3.18549000 12.31659000
   3.11721000 12.68728000  1.08886000
  -3.11266000 -1.79135000 14.30112000
  -4.33568000 11.99588000  3.06675000
   4.32600000 -1.08335000 12.31687000
  -1.22842000  6.61871000  3.09679000
   1.20654000  4.29949000 12.25171000
   4.33789000 11.99057000  3.06762000
  -4.33275000 -1.09471000 12.32191000
  -3.11518000 12.69191000  1.08756000
   3.11206000 -1.78512000 14.29844000
   0.00623000 12.26112000  8.12279000
   0.00511000 -1.34167000  7.27216000
   1.19815000 10.14368000  8.11367000
  -1.22300000  0.74853000  7.27284000
   0.00741000  7.31443000  1.13014000
   0.00491000  3.59042000 14.24132000
   3.11704000 14.08825000  3.07075000
  -3.11402000 -3.19375000 12.32050000
   4.21487000  2.88745000  9.65552000
  -1.22397000  7.40433000  8.00236000
   1.05385000  3.58992000  7.39517000
  -1.20623000  5.10624000  9.62480000
   1.03936000  5.79816000  5.82083000
  -8.04991000 11.39223000 13.66938000
   8.05374000 -0.49152000  1.71949000
  -8.04981000  9.10234000 15.28842000
   8.05461000  1.79491000  0.10164000
  -4.99139000 12.49039000  5.75958000
   4.98606000 -1.56843000  9.63069000
  -3.60250000  7.24328000  1.72081000
   3.60724000  3.67088000 13.62840000
   4.99497000  9.61672000  1.71197000
  -4.99052000  1.27907000 13.68192000
  13.27626000  6.09162000  0.09561000
 -13.28185000  4.82360000 15.28176000
  -6.95642000 13.66651000  7.39334000
   6.95880000 -2.71834000  7.99579000
  -3.60505000 -0.76398000  7.40248000
   3.60816000 11.64515000  7.98772000
   6.96174000  8.45786000  0.07068000
  -6.95334000  2.43306000 15.33020000
  13.28353000 -1.92416000  5.76395000
 -13.28125000 12.81335000  9.62954000
  -1.22395000  5.81118000  5.74993000
   1.05723000  5.12450000  9.55300000
  -1.20956000  3.51585000  7.37918000
   1.03948000  7.33450000  7.98517000
  10.80599000  1.79568000  0.10154000
 -10.80180000  9.10394000 15.28784000
  10.80569000 -0.49407000  1.72054000
 -10.80145000 11.39049000 13.67001000
  -4.98917000  9.61955000  1.70514000
   4.98389000  1.28755000 13.66912000
  -3.60366000 11.68147000  7.99361000
   3.60729000 -0.73427000  7.40179000
   4.99458000 12.47704000  5.75821000
  -4.99158000 -1.58740000  9.63154000
  -5.57838000 12.83097000  9.62280000
   5.57181000 -1.90874000  5.75819000
  11.89894000  8.47466000  0.05229000
 -11.89666000  2.44376000 15.29650000
  -3.60464000  3.65604000 13.64899000
   3.60954000  7.23706000  1.75455000
 -11.89399000 13.63890000  7.39879000
  11.90188000 -2.75506000  7.99413000
  -5.57217000  4.81334000 15.28848000
   5.57581000  6.07893000  0.10464000
   3.05411000  5.49453000  7.66111000
 


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


 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   138059. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20243. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      29169. kBytes
 
     INWAV:  cpu time    3.3443: real time    3.4669
 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          696 (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    0.0112: real time    0.0119


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


    POTLOK:  cpu time    0.6515: real time    0.6539
    SETDIJ:  cpu time    0.0384: real time    0.0476
    TRIAL :  cpu time    5.8522: real time    5.8774
    CORREC:  cpu time    2.6726: real time    2.6746
    CHARGE:  cpu time    0.7624: real time    0.7626
    --------------------------------------------
      LOOP:  cpu time    9.9883: real time   10.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232588E+04  (-0.1250078E-05)
 number of electron     758.0000063 magnetization       3.9999998
 augmentation part      110.5297014 magnetization       2.2748612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       599.15823897
  Ewald energy   TEWEN  =     35705.58029515
  -Hartree energ DENC   =    -81119.78119852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3128.14360459
  PAW double counting   =     74111.56413952   -74854.31377213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92949855
  atomic energy  EATOM  =     52051.98993300
  ---------------------------------------------------
  free energy    TOTEN  =     -1232.58825797 eV

  energy without entropy =    -1232.58825797  energy(sigma->0) =    -1232.58825797


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




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


    POTLOK:  cpu time    0.6454: real time    0.6458
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    5.8245: real time    5.8301
    CORREC:  cpu time    2.6844: real time    2.6849
    CHARGE:  cpu time    0.7537: real time    0.7537
    --------------------------------------------
      LOOP:  cpu time    9.9411: real time    9.9477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248969E-05  (-0.6784791E-06)
 number of electron     758.0000063 magnetization       3.9999998
 augmentation part      110.5296936 magnetization       2.2748272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       599.15823897
  Ewald energy   TEWEN  =     35705.58029515
  -Hartree energ DENC   =    -81119.77360307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3128.14311653
  PAW double counting   =     74111.61741127   -74854.36661370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93703737
  atomic energy  EATOM  =     52051.98993300
  ---------------------------------------------------
  free energy    TOTEN  =     -1232.58825922 eV

  energy without entropy =    -1232.58825922  energy(sigma->0) =    -1232.58825922


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




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


    POTLOK:  cpu time    0.6458: real time    0.6459
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    5.8142: real time    5.8158
    CORREC:  cpu time    2.6770: real time    2.6777
    CHARGE:  cpu time    0.7559: real time    0.7559
    --------------------------------------------
      LOOP:  cpu time    9.9269: real time    9.9293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6803311E-06  (-0.3257038E-06)
 number of electron     758.0000063 magnetization       3.9999998
 augmentation part      110.5297002 magnetization       2.2748504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       599.15823897
  Ewald energy   TEWEN  =     35705.58029515
  -Hartree energ DENC   =    -81119.78100830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3128.14298567
  PAW double counting   =     74111.69191225   -74854.44110103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92951561
  atomic energy  EATOM  =     52051.98993300
  ---------------------------------------------------
  free energy    TOTEN  =     -1232.58825990 eV

  energy without entropy =    -1232.58825990  energy(sigma->0) =    -1232.58825990


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


  average scaling for gradient   0.9671


 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 -78.3196       2 -80.5043       3 -78.8208       4 -78.8209       5 -78.8261
       6 -78.8247       7 -78.8253       8 -78.8234       9 -78.8288      10 -78.8288
      11 -78.8286      12 -78.8295      13 -40.2437      14 -40.2748      15 -40.2755
      16 -40.2453      17 -40.2398      18 -40.2452      19 -40.2483      20 -40.2421
      21 -40.2512      22 -40.2250      23 -40.2424      24 -40.2777      25 -40.2439
      26 -40.2512      27 -40.2396      28 -40.2454      29 -40.2357      30 -40.2339
      31 -40.2760      32 -40.2451      33 -40.2352      34 -40.2338      35 -40.2480
      36 -40.2423      37 -38.8577      38 -38.9424      39 -38.9514      40 -38.9386
      41 -60.0453      42 -60.0479      43 -60.0441      44 -60.0480      45 -59.8666
      46 -59.8686      47 -59.8701      48 -59.8668      49 -59.8723      50 -59.8692
      51 -59.8736      52 -59.8737      53 -59.8745      54 -59.8746      55 -59.8717
      56 -59.8684      57 -59.8747      58 -59.8747      59 -59.8740      60 -59.8766
      61 -59.8743      62 -59.8766      63 -59.8743      64 -59.8746      65 -57.5558
      66 -57.5583      67 -57.5557      68 -57.5592      69 -57.5117      70 -57.5148
      71 -57.5181      72 -57.5141      73 -57.5178      74 -57.5101      75 -57.5239
      76 -57.5366      77 -57.5187      78 -57.5182      79 -57.5172      80 -57.5103
      81 -57.5248      82 -57.5354      83 -57.5373      84 -57.5283      85 -57.5376
      86 -57.5283      87 -57.5189      88 -57.5182      89 -57.3277      90 -57.3640
      91 -57.3661      92 -57.3332      93 -57.3266      94 -57.3294      95 -57.3334
      96 -57.3291      97 -57.3361      98 -57.3204      99 -57.3267     100 -57.3640
     101 -57.3319     102 -57.3354     103 -57.3263     104 -57.3296     105 -57.3302
     106 -57.3284     107 -57.3656     108 -57.3331     109 -57.3298     110 -57.3285
     111 -57.3331     112 -57.3291     113 -55.3112     114 -78.8423     115 -79.1782
     116 -78.8444     117 -79.1858     118 -78.8124     119 -78.8134     120 -78.8150
     121 -78.8122     122 -78.8190     123 -78.8128     124 -78.8014     125 -78.8038
     126 -78.8177     127 -78.8206     128 -78.8187     129 -78.8116     130 -78.7991
     131 -78.8065     132 -78.8030     133 -78.8001     134 -78.8032     135 -78.7982
     136 -78.8198     137 -78.8177     138 -78.8404     139 -79.1766     140 -78.8442
     141 -79.1883     142 -78.8125     143 -78.8132     144 -78.8149     145 -78.8122
     146 -78.8184     147 -78.8119     148 -78.8029     149 -78.8056     150 -78.8178
     151 -78.8207     152 -78.8192     153 -78.8124     154 -78.7970     155 -78.8049
     156 -78.8029     157 -78.7998     158 -78.8027     159 -78.7988     160 -78.8200
     161 -78.8176     162 -79.2503
 
 
 
 E-fermi :  -2.0870     XC(G=0):  -4.0938     alpha+bet : -3.0568


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.9100      1.00000
      2     -46.4782      1.00000
      3     -46.4775      1.00000
      4     -46.4415      1.00000
      5     -46.4411      1.00000
      6     -46.4359      1.00000
      7     -46.4346      1.00000
      8     -46.4298      1.00000
      9     -46.4094      1.00000
     10     -46.4044      1.00000
     11     -46.4003      1.00000
     12     -46.0556      1.00000
     13     -46.0544      1.00000
     14     -46.0518      1.00000
     15     -46.0506      1.00000
     16     -46.0498      1.00000
     17     -46.0487      1.00000
     18     -46.0464      1.00000
     19     -46.0452      1.00000
     20     -46.0410      1.00000
     21     -46.0354      1.00000
     22     -44.4776      1.00000
     23     -44.4759      1.00000
     24     -44.4742      1.00000
     25     -44.4736      1.00000
     26     -44.4725      1.00000
     27     -44.4608      1.00000
     28     -44.4573      1.00000
     29     -44.4557      1.00000
     30     -44.4546      1.00000
     31     -44.4535      1.00000
     32     -43.7576      1.00000
     33     -43.7573      1.00000
     34     -43.7557      1.00000
     35     -43.7547      1.00000
     36     -43.7525      1.00000
     37     -25.5722      1.00000
     38     -25.4612      1.00000
     39     -25.4536      1.00000
     40     -25.4525      1.00000
     41     -25.4519      1.00000
     42     -25.4495      1.00000
     43     -25.3802      1.00000
     44     -25.3426      1.00000
     45     -25.2777      1.00000
     46     -25.2592      1.00000
     47     -25.2551      1.00000
     48     -25.2521      1.00000
     49     -25.2516      1.00000
     50     -25.2495      1.00000
     51     -25.2278      1.00000
     52     -25.2216      1.00000
     53     -25.2198      1.00000
     54     -25.2192      1.00000
     55     -25.2171      1.00000
     56     -25.2158      1.00000
     57     -25.2143      1.00000
     58     -25.2116      1.00000
     59     -25.2104      1.00000
     60     -25.2086      1.00000
     61     -23.2695      1.00000
     62     -23.0664      1.00000
     63     -23.0375      1.00000
     64     -23.0189      1.00000
     65     -22.9935      1.00000
     66     -22.9847      1.00000
     67     -22.9832      1.00000
     68     -22.9823      1.00000
     69     -22.9811      1.00000
     70     -22.8017      1.00000
     71     -22.8005      1.00000
     72     -22.7984      1.00000
     73     -22.7967      1.00000
     74     -22.7949      1.00000
     75     -22.7849      1.00000
     76     -22.7784      1.00000
     77     -22.7765      1.00000
     78     -22.7748      1.00000
     79     -22.7742      1.00000
     80     -22.7724      1.00000
     81     -22.7670      1.00000
     82     -22.7657      1.00000
     83     -22.7628      1.00000
     84     -22.7621      1.00000
     85     -21.0835      1.00000
     86     -19.9108      1.00000
     87     -19.9031      1.00000
     88     -19.8987      1.00000
     89     -19.8955      1.00000
     90     -19.8897      1.00000
     91     -19.8846      1.00000
     92     -19.8798      1.00000
     93     -19.8794      1.00000
     94     -17.4655      1.00000
     95     -17.4624      1.00000
     96     -17.4517      1.00000
     97     -17.4458      1.00000
     98     -17.4431      1.00000
     99     -17.4224      1.00000
    100     -17.4216      1.00000
    101     -17.4191      1.00000
    102     -17.4186      1.00000
    103     -17.4172      1.00000
    104     -17.4140      1.00000
    105     -17.4071      1.00000
    106     -17.4061      1.00000
    107     -17.4057      1.00000
    108     -17.4031      1.00000
    109     -17.4020      1.00000
    110     -14.3506      1.00000
    111     -14.3229      1.00000
    112     -14.3140      1.00000
    113     -14.3097      1.00000
    114     -14.2977      1.00000
    115     -14.2797      1.00000
    116     -14.2383      1.00000
    117     -14.2353      1.00000
    118     -14.2337      1.00000
    119     -14.2249      1.00000
    120     -14.2232      1.00000
    121     -14.2202      1.00000
    122     -14.2182      1.00000
    123     -14.2158      1.00000
    124     -14.2138      1.00000
    125     -14.2122      1.00000
    126     -14.2044      1.00000
    127     -13.9355      1.00000
    128     -13.7555      1.00000
    129     -13.7529      1.00000
    130     -13.7459      1.00000
    131     -13.6197      1.00000
    132     -13.6181      1.00000
    133     -13.6087      1.00000
    134     -13.6056      1.00000
    135     -11.9283      1.00000
    136     -11.6780      1.00000
    137     -11.6588      1.00000
    138     -11.6033      1.00000
    139     -11.5579      1.00000
    140     -11.4884      1.00000
    141     -11.4786      1.00000
    142     -11.4619      1.00000
    143     -11.4035      1.00000
    144     -11.3452      1.00000
    145     -11.3368      1.00000
    146     -11.3312      1.00000
    147     -11.3289      1.00000
    148     -11.3225      1.00000
    149     -11.2959      1.00000
    150     -11.2949      1.00000
    151     -11.1281      1.00000
    152     -11.0042      1.00000
    153     -10.9597      1.00000
    154     -10.9338      1.00000
    155     -10.9310      1.00000
    156     -10.9138      1.00000
    157     -10.8997      1.00000
    158     -10.8936      1.00000
    159     -10.8832      1.00000
    160     -10.8338      1.00000
    161     -10.8176      1.00000
    162     -10.6875      1.00000
    163     -10.6065      1.00000
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    177      -9.9452      1.00000
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    180      -9.8571      1.00000
    181      -9.8435      1.00000
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    432       0.5843      0.00000
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    470       2.9503      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.7645      1.00000
      2     -46.4420      1.00000
      3     -46.4412      1.00000
      4     -46.4365      1.00000
      5     -46.4354      1.00000
      6     -46.4298      1.00000
      7     -46.2816      1.00000
      8     -46.2530      1.00000
      9     -46.0553      1.00000
     10     -46.0550      1.00000
     11     -46.0538      1.00000
     12     -46.0532      1.00000
     13     -46.0499      1.00000
     14     -46.0495      1.00000
     15     -46.0472      1.00000
     16     -46.0465      1.00000
     17     -46.0411      1.00000
     18     -46.0356      1.00000
     19     -44.4774      1.00000
     20     -44.4766      1.00000
     21     -44.4755      1.00000
     22     -44.4707      1.00000
     23     -44.4691      1.00000
     24     -44.4606      1.00000
     25     -44.4581      1.00000
     26     -44.4570      1.00000
     27     -44.4522      1.00000
     28     -44.4510      1.00000
     29     -43.7578      1.00000
     30     -43.7578      1.00000
     31     -43.7545      1.00000
     32     -43.7533      1.00000
     33     -43.7524      1.00000
     34     -43.1976      1.00000
     35     -43.1705      1.00000
     36     -42.5498      1.00000
     37     -25.5555      1.00000
     38     -25.4612      1.00000
     39     -25.4536      1.00000
     40     -25.4525      1.00000
     41     -25.4518      1.00000
     42     -25.4495      1.00000
     43     -25.3647      1.00000
     44     -25.3275      1.00000
     45     -25.2666      1.00000
     46     -25.2592      1.00000
     47     -25.2551      1.00000
     48     -25.2520      1.00000
     49     -25.2516      1.00000
     50     -25.2496      1.00000
     51     -25.2278      1.00000
     52     -25.2215      1.00000
     53     -25.2198      1.00000
     54     -25.2192      1.00000
     55     -25.2170      1.00000
     56     -25.2158      1.00000
     57     -25.2142      1.00000
     58     -25.2115      1.00000
     59     -25.2104      1.00000
     60     -25.2086      1.00000
     61     -23.2558      1.00000
     62     -23.0535      1.00000
     63     -23.0248      1.00000
     64     -23.0080      1.00000
     65     -22.9935      1.00000
     66     -22.9847      1.00000
     67     -22.9832      1.00000
     68     -22.9823      1.00000
     69     -22.9810      1.00000
     70     -22.8017      1.00000
     71     -22.8005      1.00000
     72     -22.7985      1.00000
     73     -22.7967      1.00000
     74     -22.7950      1.00000
     75     -22.7849      1.00000
     76     -22.7784      1.00000
     77     -22.7765      1.00000
     78     -22.7748      1.00000
     79     -22.7741      1.00000
     80     -22.7723      1.00000
     81     -22.7669      1.00000
     82     -22.7656      1.00000
     83     -22.7626      1.00000
     84     -22.7619      1.00000
     85     -21.0299      1.00000
     86     -19.9108      1.00000
     87     -19.9031      1.00000
     88     -19.8987      1.00000
     89     -19.8955      1.00000
     90     -19.8903      1.00000
     91     -19.8854      1.00000
     92     -19.8806      1.00000
     93     -19.8802      1.00000
     94     -17.4655      1.00000
     95     -17.4625      1.00000
     96     -17.4519      1.00000
     97     -17.4460      1.00000
     98     -17.4432      1.00000
     99     -17.4224      1.00000
    100     -17.4215      1.00000
    101     -17.4192      1.00000
    102     -17.4188      1.00000
    103     -17.4172      1.00000
    104     -17.4141      1.00000
    105     -17.4089      1.00000
    106     -17.4078      1.00000
    107     -17.4068      1.00000
    108     -17.4034      1.00000
    109     -17.4023      1.00000
    110     -14.3447      1.00000
    111     -14.3231      1.00000
    112     -14.3141      1.00000
    113     -14.3095      1.00000
    114     -14.2978      1.00000
    115     -14.2793      1.00000
    116     -14.2380      1.00000
    117     -14.2349      1.00000
    118     -14.2338      1.00000
    119     -14.2248      1.00000
    120     -14.2232      1.00000
    121     -14.2203      1.00000
    122     -14.2186      1.00000
    123     -14.2160      1.00000
    124     -14.2145      1.00000
    125     -14.2127      1.00000
    126     -14.2047      1.00000
    127     -13.9323      1.00000
    128     -13.7530      1.00000
    129     -13.7495      1.00000
    130     -13.7460      1.00000
    131     -13.6192      1.00000
    132     -13.6177      1.00000
    133     -13.6086      1.00000
    134     -13.6058      1.00000
    135     -11.9102      1.00000
    136     -11.6625      1.00000
    137     -11.6585      1.00000
    138     -11.6029      1.00000
    139     -11.5569      1.00000
    140     -11.4766      1.00000
    141     -11.4672      1.00000
    142     -11.4570      1.00000
    143     -11.3793      1.00000
    144     -11.3452      1.00000
    145     -11.3367      1.00000
    146     -11.3301      1.00000
    147     -11.3265      1.00000
    148     -11.3202      1.00000
    149     -11.2958      1.00000
    150     -11.2946      1.00000
    151     -11.0976      1.00000
    152     -10.9907      1.00000
    153     -10.9495      1.00000
    154     -10.9309      1.00000
    155     -10.9263      1.00000
    156     -10.9111      1.00000
    157     -10.8991      1.00000
    158     -10.8938      1.00000
    159     -10.8803      1.00000
    160     -10.8308      1.00000
    161     -10.8176      1.00000
    162     -10.6617      1.00000
    163     -10.5901      1.00000
    164     -10.5620      1.00000
    165     -10.5592      1.00000
    166     -10.5095      1.00000
    167     -10.5067      1.00000
    168     -10.4592      1.00000
    169     -10.4556      1.00000
    170     -10.2892      1.00000
    171     -10.0988      1.00000
    172     -10.0717      1.00000
    173     -10.0094      1.00000
    174      -9.9842      1.00000
    175      -9.9810      1.00000
    176      -9.9640      1.00000
    177      -9.9227      1.00000
    178      -9.8777      1.00000
    179      -9.8679      1.00000
    180      -9.8564      1.00000
    181      -9.8428      1.00000
    182      -9.8217      1.00000
    183      -9.8159      1.00000
    184      -9.8104      1.00000
    185      -9.7623      1.00000
    186      -9.7590      1.00000
    187      -9.7376      1.00000
    188      -9.7266      1.00000
    189      -9.7221      1.00000
    190      -9.7141      1.00000
    191      -9.7140      1.00000
    192      -9.7111      1.00000
    193      -9.7088      1.00000
    194      -9.6983      1.00000
    195      -9.6897      1.00000
    196      -9.6739      1.00000
    197      -9.6736      1.00000
    198      -9.6683      1.00000
    199      -9.6663      1.00000
    200      -9.6554      1.00000
    201      -9.6510      1.00000
    202      -9.6397      1.00000
    203      -9.6337      1.00000
    204      -9.6289      1.00000
    205      -9.6280      1.00000
    206      -9.6242      1.00000
    207      -9.5651      1.00000
    208      -9.5366      1.00000
    209      -9.5354      1.00000
    210      -9.4795      1.00000
    211      -9.4734      1.00000
    212      -9.4702      1.00000
    213      -9.4155      1.00000
    214      -9.3221      1.00000
    215      -9.2896      1.00000
    216      -9.2848      1.00000
    217      -9.1592      1.00000
    218      -9.1295      1.00000
    219      -9.0915      1.00000
    220      -9.0593      1.00000
    221      -9.0452      1.00000
    222      -9.0342      1.00000
    223      -9.0179      1.00000
    224      -8.9856      1.00000
    225      -8.9571      1.00000
    226      -8.9269      1.00000
    227      -8.9220      1.00000
    228      -8.8960      1.00000
    229      -8.8936      1.00000
    230      -8.8885      1.00000
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    232      -8.8555      1.00000
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    235      -8.8056      1.00000
    236      -8.5586      1.00000
    237      -8.5310      1.00000
    238      -8.5289      1.00000
    239      -7.6393      1.00000
    240      -7.4936      1.00000
    241      -7.4855      1.00000
    242      -7.4322      1.00000
    243      -7.3684      1.00000
    244      -7.3647      1.00000
    245      -7.3635      1.00000
    246      -7.3588      1.00000
    247      -7.3576      1.00000
    248      -7.3079      1.00000
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    250      -7.2687      1.00000
    251      -7.2680      1.00000
    252      -7.2511      1.00000
    253      -7.2380      1.00000
    254      -7.2297      1.00000
    255      -7.2124      1.00000
    256      -7.1984      1.00000
    257      -7.1964      1.00000
    258      -7.1880      1.00000
    259      -7.1810      1.00000
    260      -7.1784      1.00000
    261      -7.1635      1.00000
    262      -7.1526      1.00000
    263      -7.1497      1.00000
    264      -7.1461      1.00000
    265      -7.1032      1.00000
    266      -7.0760      1.00000
    267      -7.0562      1.00000
    268      -7.0411      1.00000
    269      -6.9377      1.00000
    270      -6.8798      1.00000
    271      -6.7148      1.00000
    272      -6.6984      1.00000
    273      -6.6357      1.00000
    274      -6.6227      1.00000
    275      -6.6194      1.00000
    276      -6.6182      1.00000
    277      -6.6103      1.00000
    278      -6.5554      1.00000
    279      -6.5529      1.00000
    280      -6.5311      1.00000
    281      -6.4908      1.00000
    282      -6.4753      1.00000
    283      -6.4691      1.00000
    284      -6.4046      1.00000
    285      -6.3999      1.00000
    286      -6.2166      1.00000
    287      -6.2019      1.00000
    288      -6.2001      1.00000
    289      -6.1412      1.00000
    290      -6.0516      1.00000
    291      -5.9267      1.00000
    292      -5.7860      1.00000
    293      -5.7445      1.00000
    294      -5.7437      1.00000
    295      -5.7076      1.00000
    296      -5.7074      1.00000
    297      -5.7057      1.00000
    298      -5.7021      1.00000
    299      -5.6948      1.00000
    300      -5.6915      1.00000
    301      -5.6692      1.00000
    302      -5.6613      1.00000
    303      -5.6543      1.00000
    304      -5.6489      1.00000
    305      -5.6474      1.00000
    306      -5.6064      1.00000
    307      -5.6042      1.00000
    308      -5.5953      1.00000
    309      -5.5659      1.00000
    310      -5.5626      1.00000
    311      -5.5604      1.00000
    312      -5.5293      1.00000
    313      -5.5287      1.00000
    314      -5.5240      1.00000
    315      -5.5102      1.00000
    316      -5.5084      1.00000
    317      -5.5081      1.00000
    318      -5.5064      1.00000
    319      -5.5025      1.00000
    320      -5.5003      1.00000
    321      -5.4930      1.00000
    322      -5.3612      1.00000
    323      -5.2024      1.00000
    324      -5.1770      1.00000
    325      -5.1266      1.00000
    326      -5.1173      1.00000
    327      -5.1098      1.00000
    328      -5.0488      1.00000
    329      -5.0464      1.00000
    330      -5.0372      1.00000
    331      -5.0333      1.00000
    332      -5.0274      1.00000
    333      -5.0179      1.00000
    334      -5.0165      1.00000
    335      -5.0139      1.00000
    336      -5.0074      1.00000
    337      -5.0063      1.00000
    338      -5.0049      1.00000
    339      -5.0030      1.00000
    340      -4.9892      1.00000
    341      -4.9830      1.00000
    342      -4.9680      1.00000
    343      -4.9652      1.00000
    344      -4.9586      1.00000
    345      -4.9506      1.00000
    346      -4.8695      1.00000
    347      -4.8687      1.00000
    348      -4.8676      1.00000
    349      -4.8105      1.00000
    350      -4.7950      1.00000
    351      -4.7946      1.00000
    352      -4.7867      1.00000
    353      -4.7844      1.00000
    354      -4.7635      1.00000
    355      -4.7626      1.00000
    356      -4.7610      1.00000
    357      -3.9020      1.00000
    358      -3.9001      1.00000
    359      -3.8974      1.00000
    360      -3.8952      1.00000
    361      -3.8911      1.00000
    362      -3.7155      1.00000
    363      -3.7148      1.00000
    364      -3.7087      1.00000
    365      -3.7075      1.00000
    366      -3.7067      1.00000
    367      -3.7061      1.00000
    368      -3.7037      1.00000
    369      -3.7021      1.00000
    370      -3.6986      1.00000
    371      -3.6973      1.00000
    372      -2.8266      1.00000
    373      -2.7878      1.00000
    374      -2.7850      1.00000
    375      -2.7620      1.00000
    376      -2.7613      1.00000
    377      -2.4408      1.00000
    378      -1.3797      0.00000
    379      -1.3699      0.00000
    380      -1.2204      0.00000
    381      -0.9523      0.00000
    382      -0.9405      0.00000
    383      -0.9306      0.00000
    384      -0.9224      0.00000
    385      -0.8760      0.00000
    386      -0.8037      0.00000
    387      -0.7690      0.00000
    388      -0.7641      0.00000
    389      -0.7418      0.00000
    390      -0.7298      0.00000
    391      -0.7236      0.00000
    392      -0.7168      0.00000
    393      -0.7134      0.00000
    394      -0.6140      0.00000
    395      -0.5920      0.00000
    396      -0.5841      0.00000
    397      -0.5824      0.00000
    398      -0.3309      0.00000
    399      -0.2668      0.00000
    400      -0.2548      0.00000
    401      -0.2009      0.00000
    402      -0.1361      0.00000
    403      -0.0556      0.00000
    404      -0.0546      0.00000
    405      -0.0515      0.00000
    406      -0.0498      0.00000
    407      -0.0451      0.00000
    408      -0.0441      0.00000
    409      -0.0412      0.00000
    410      -0.0405      0.00000
    411      -0.0378      0.00000
    412      -0.0343      0.00000
    413       0.1857      0.00000
    414       0.2012      0.00000
    415       0.2435      0.00000
    416       0.2631      0.00000
    417       0.2860      0.00000
    418       0.3042      0.00000
    419       0.3066      0.00000
    420       0.3118      0.00000
    421       0.3161      0.00000
    422       0.3265      0.00000
    423       0.3291      0.00000
    424       0.3654      0.00000
    425       0.3850      0.00000
    426       0.5630      0.00000
    427       0.5666      0.00000
    428       0.5686      0.00000
    429       0.5736      0.00000
    430       0.5801      0.00000
    431       0.6323      0.00000
    432       0.6490      0.00000
    433       0.6547      0.00000
    434       0.9896      0.00000
    435       1.1028      0.00000
    436       1.1096      0.00000
    437       1.1113      0.00000
    438       1.1259      0.00000
    439       1.1478      0.00000
    440       1.3083      0.00000
    441       1.7238      0.00000
    442       1.8564      0.00000
    443       1.9715      0.00000
    444       1.9895      0.00000
    445       2.0144      0.00000
    446       2.0756      0.00000
    447       2.0863      0.00000
    448       2.0960      0.00000
    449       2.1428      0.00000
    450       2.2016      0.00000
    451       2.2330      0.00000
    452       2.2507      0.00000
    453       2.2535      0.00000
    454       2.2781      0.00000
    455       2.3425      0.00000
    456       2.5370      0.00000
    457       2.5792      0.00000
    458       2.6138      0.00000
    459       2.6298      0.00000
    460       2.6438      0.00000
    461       2.6503      0.00000
    462       2.6613      0.00000
    463       2.6723      0.00000
    464       2.6971      0.00000
    465       2.7069      0.00000
    466       2.7134      0.00000
    467       2.8372      0.00000
    468       2.8889      0.00000
    469       2.9336      0.00000
    470       2.9694      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
-41.943   0.002   0.001  11.576  -0.001  -0.000   0.012  -0.000
  0.002 -41.942  -0.001  -0.001  11.575   0.000   0.000   0.000
  0.001  -0.001 -41.895  -0.000   0.000  11.544   0.000   0.000
 11.576  -0.001  -0.000   3.833   0.000   0.000   0.002   0.000
 -0.001  11.575   0.000   0.000   3.833  -0.000  -0.000  -0.000
 -0.000   0.000  11.544   0.000  -0.000   3.854  -0.000  -0.000
  0.012   0.000   0.000   0.002  -0.000  -0.000  -7.844  -0.001
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -7.885
 -0.000  -0.000  -0.012   0.000   0.000   0.004  -0.000  -0.064
  0.000   0.012  -0.000  -0.000   0.002   0.000   0.002   0.000
 -0.000  -0.000   0.022  -0.000   0.000  -0.006   0.001  -0.037
  0.012   0.000   0.000   0.002  -0.000  -0.000  -8.301  -0.001
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -8.341
 -0.000  -0.000  -0.012   0.000   0.000   0.004  -0.000  -0.064
  0.000   0.012  -0.000  -0.000   0.002   0.000   0.002   0.000
 -0.000  -0.000   0.022  -0.000   0.000  -0.006   0.001  -0.037
 -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000  -0.000
 -0.000   0.000  -0.007   0.000  -0.000  -0.003  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-40.052   0.006   0.002  10.555  -0.003  -0.001   0.047  -0.000
  0.006 -40.047  -0.002  -0.003  10.553   0.001   0.001   0.000
  0.002  -0.002 -39.705  -0.001   0.001  10.370  -0.000   0.001
 10.555  -0.003  -0.001   4.256   0.001   0.000  -0.019   0.000
 -0.003  10.553   0.001   0.001   4.257  -0.000  -0.000  -0.000
 -0.001   0.001  10.370   0.000  -0.000   4.317   0.000  -0.000
  0.047   0.001  -0.000  -0.019  -0.000   0.000  -5.785  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -5.917
  0.000  -0.000  -0.006  -0.000   0.000   0.001  -0.001   0.126
  0.001   0.048   0.000  -0.000  -0.019  -0.000   0.002   0.002
 -0.000   0.000   0.011   0.000  -0.000  -0.002  -0.002   0.065
  0.047   0.001  -0.000  -0.019  -0.000   0.000  -6.242  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -6.374
  0.000  -0.000  -0.006  -0.000   0.000   0.001  -0.001   0.126
  0.001   0.047   0.000  -0.000  -0.019  -0.000   0.002   0.002
 -0.000   0.000   0.011   0.000  -0.000  -0.002  -0.002   0.065
 -0.000   0.000  -0.013   0.000   0.000   0.001  -0.001  -0.002
 -0.000   0.000  -0.028   0.000   0.000   0.002  -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  -0.001   0.000
  0.000   1.992  -0.000   0.000  -0.038  -0.000   0.000   0.000  -0.000  -0.010  -0.000  -0.001  -0.000   0.000   0.006  -0.000
  0.000  -0.000   1.995   0.000  -0.000  -0.020   0.000   0.001   0.005  -0.000  -0.009  -0.000  -0.001  -0.004   0.000   0.007
 -0.038   0.000   0.000   0.169  -0.001  -0.001  -0.219  -0.001  -0.001   0.000  -0.000   0.218   0.001   0.001  -0.001   0.000
  0.000  -0.038  -0.000  -0.001   0.167   0.001   0.000   0.000  -0.001  -0.220  -0.001  -0.001  -0.001   0.001   0.219   0.001
  0.000  -0.000  -0.020  -0.001   0.001   0.028   0.002  -0.004  -0.027  -0.002   0.044  -0.002   0.003   0.015   0.002  -0.022
 -0.011   0.000   0.000  -0.219   0.000   0.002   3.651  -0.002   0.006  -0.028   0.000  -2.037   0.002  -0.010   0.027  -0.012
  0.000   0.000   0.001  -0.001   0.000  -0.004  -0.002   4.906  -0.299  -0.003  -0.143   0.002  -3.585   1.054   0.010   0.547
 -0.000  -0.000   0.005  -0.001  -0.001  -0.027   0.006  -0.299   5.115   0.008   1.046  -0.010   1.053  -5.540  -0.024  -1.697
  0.000  -0.010  -0.000   0.000  -0.220  -0.002  -0.028  -0.003   0.008   3.631   0.006   0.027   0.010  -0.024  -2.019  -0.007
 -0.000  -0.000  -0.009  -0.000  -0.001   0.044   0.000  -0.143   1.046   0.006   3.933  -0.012   0.548  -1.697  -0.007  -3.630
  0.006  -0.001  -0.000   0.218  -0.001  -0.002  -2.037   0.002  -0.010   0.027  -0.012   1.552  -0.003   0.013  -0.028   0.021
 -0.000  -0.000  -0.001   0.001  -0.001   0.003   0.002  -3.585   1.053   0.010   0.548  -0.003   3.321  -1.598  -0.015  -0.837
  0.000   0.000  -0.004   0.001   0.001   0.015  -0.010   1.054  -5.540  -0.024  -1.697   0.013  -1.598   6.533   0.035   2.162
 -0.001   0.006   0.000  -0.001   0.219   0.002   0.027   0.010  -0.024  -2.019  -0.007  -0.028  -0.015   0.035   1.534   0.008
  0.000  -0.000   0.007   0.000   0.001  -0.022  -0.012   0.547  -1.697  -0.007  -3.630   0.021  -0.837   2.162   0.008   4.106
  0.000  -0.000   0.065  -0.000   0.000   0.078   0.014   0.058  -0.632  -0.013   1.138  -0.013  -0.047   0.681   0.012  -1.214
 -0.000   0.000  -0.032   0.000  -0.000   0.005  -0.000  -0.011  -0.069   0.000   0.111   0.000   0.004   0.003  -0.000  -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  -0.011  -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   0.004   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  -0.080  -0.000  -0.000  -0.000   0.001   0.034   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  -0.080  -0.000   0.000   0.000  -0.000   0.035   0.000
  0.000  -0.000  -0.002  -0.000   0.000   0.006   0.001  -0.002  -0.016  -0.001   0.025  -0.000   0.001  -0.003   0.000   0.005
  0.013   0.000  -0.000  -0.080  -0.000   0.001   2.919   0.001  -0.003  -0.012  -0.021  -1.142  -0.000   0.001   0.008   0.012
  0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001   3.062   1.237   0.010   0.662  -0.000  -1.340  -0.719  -0.005  -0.384
  0.000  -0.000   0.004  -0.000   0.001  -0.016  -0.003   1.237  -0.053  -0.024  -0.623   0.001  -0.719   0.509   0.014   0.293
  0.000   0.014   0.000  -0.000  -0.080  -0.001  -0.012   0.010  -0.024   2.911   0.001   0.008  -0.005   0.014  -1.136  -0.001
 -0.000   0.000  -0.007   0.001  -0.000   0.025  -0.021   0.662  -0.623   0.001   0.626   0.012  -0.383   0.294  -0.001   0.195
 -0.011  -0.000   0.000   0.034   0.000  -0.000  -1.142  -0.000   0.001   0.008   0.012   0.448   0.000  -0.001  -0.005  -0.007
 -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -1.340  -0.719  -0.005  -0.383   0.000   0.531   0.455   0.004   0.240
 -0.000   0.000  -0.004   0.000  -0.000  -0.003   0.001  -0.719   0.509   0.014   0.294  -0.001   0.455  -0.606  -0.009  -0.237
 -0.000  -0.011  -0.000   0.000   0.035   0.000   0.008  -0.005   0.014  -1.136  -0.001  -0.005   0.004  -0.009   0.444   0.000
  0.000  -0.000   0.006  -0.000   0.000   0.005   0.012  -0.384   0.293  -0.001   0.195  -0.007   0.240  -0.237   0.000  -0.350
  0.000  -0.000  -0.010  -0.000   0.000   0.020   0.004   0.033  -0.063  -0.004   0.133  -0.002  -0.021   0.028   0.002  -0.064
 -0.000   0.000   0.004   0.000  -0.000   0.004  -0.000  -0.014  -0.066   0.001   0.103   0.001   0.009  -0.003  -0.001   0.011


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.259   6.240   4.143  10.643
  2        0.354   6.464   4.378  11.196
  3        0.350   6.312   4.438  11.100
  4        0.350   6.312   4.438  11.100
  5        0.349   6.310   4.435  11.093
  6        0.348   6.308   4.433  11.090
  7        0.349   6.309   4.434  11.093
  8        0.348   6.308   4.433  11.090
  9        0.349   6.309   4.435  11.092
 10        0.348   6.308   4.433  11.089
 11        0.349   6.309   4.435  11.093
 12        0.348   6.308   4.434  11.089
 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   0.684
 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   0.685
 34        0.636   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.639   0.045   0.000   0.684
 38        0.640   0.043   0.000   0.683
 39        0.641   0.044   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.858   1.699   0.000   2.557
 42        0.858   1.698   0.000   2.555
 43        0.858   1.699   0.000   2.557
 44        0.858   1.698   0.000   2.555
 45        0.864   1.701   0.000   2.565
 46        0.864   1.700   0.000   2.564
 47        0.864   1.700   0.000   2.564
 48        0.864   1.701   0.000   2.565
 49        0.864   1.700   0.000   2.564
 50        0.864   1.701   0.000   2.565
 51        0.864   1.698   0.000   2.561
 52        0.863   1.697   0.000   2.560
 53        0.864   1.700   0.000   2.564
 54        0.864   1.700   0.000   2.564
 55        0.864   1.700   0.000   2.564
 56        0.864   1.701   0.000   2.565
 57        0.864   1.698   0.000   2.561
 58        0.863   1.697   0.000   2.560
 59        0.863   1.697   0.000   2.560
 60        0.863   1.697   0.000   2.560
 61        0.863   1.697   0.000   2.560
 62        0.863   1.697   0.000   2.560
 63        0.864   1.700   0.000   2.564
 64        0.864   1.700   0.000   2.564
 65        0.864   1.778   0.000   2.642
 66        0.863   1.777   0.000   2.641
 67        0.864   1.778   0.000   2.642
 68        0.863   1.777   0.000   2.640
 69        0.865   1.787   0.000   2.652
 70        0.865   1.786   0.000   2.651
 71        0.865   1.786   0.000   2.651
 72        0.865   1.787   0.000   2.652
 73        0.865   1.786   0.000   2.651
 74        0.865   1.787   0.000   2.652
 75        0.864   1.784   0.000   2.648
 76        0.863   1.780   0.000   2.644
 77        0.865   1.786   0.000   2.651
 78        0.865   1.786   0.000   2.651
 79        0.865   1.786   0.000   2.651
 80        0.865   1.787   0.000   2.652
 81        0.864   1.784   0.000   2.648
 82        0.864   1.781   0.000   2.644
 83        0.863   1.780   0.000   2.644
 84        0.864   1.783   0.000   2.647
 85        0.863   1.780   0.000   2.643
 86        0.864   1.783   0.000   2.647
 87        0.865   1.786   0.000   2.651
 88        0.865   1.786   0.000   2.651
 89        0.874   1.759   0.000   2.634
 90        0.873   1.756   0.000   2.629
 91        0.872   1.756   0.000   2.628
 92        0.874   1.758   0.000   2.632
 93        0.874   1.760   0.000   2.635
 94        0.874   1.760   0.000   2.634
 95        0.874   1.760   0.000   2.634
 96        0.874   1.760   0.000   2.635
 97        0.874   1.759   0.000   2.633
 98        0.875   1.760   0.000   2.635
 99        0.874   1.759   0.000   2.634
100        0.873   1.756   0.000   2.629
101        0.874   1.760   0.000   2.634
102        0.874   1.760   0.000   2.634
103        0.874   1.760   0.000   2.635
104        0.874   1.760   0.000   2.634
105        0.874   1.759   0.000   2.633
106        0.874   1.759   0.000   2.633
107        0.873   1.756   0.000   2.629
108        0.874   1.758   0.000   2.632
109        0.874   1.759   0.000   2.633
110        0.874   1.759   0.000   2.633
111        0.874   1.760   0.000   2.634
112        0.874   1.760   0.000   2.635
113        0.841   1.807   0.000   2.648
114        1.571   3.574   0.000   5.145
115        1.570   3.565   0.000   5.135
116        1.571   3.575   0.000   5.145
117        1.570   3.567   0.000   5.137
118        1.574   3.560   0.000   5.134
119        1.574   3.560   0.000   5.134
120        1.574   3.560   0.000   5.134
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   3.559   0.000   5.133
125        1.574   3.558   0.000   5.132
126        1.574   3.560   0.000   5.134
127        1.574   3.560   0.000   5.134
128        1.574   3.560   0.000   5.135
129        1.574   3.560   0.000   5.134
130        1.574   3.559   0.000   5.133
131        1.574   3.559   0.000   5.133
132        1.574   3.558   0.000   5.132
133        1.574   3.558   0.000   5.132
134        1.574   3.558   0.000   5.132
135        1.574   3.559   0.000   5.133
136        1.574   3.560   0.000   5.134
137        1.574   3.560   0.000   5.134
138        1.571   3.574   0.000   5.145
139        1.570   3.565   0.000   5.135
140        1.571   3.575   0.000   5.145
141        1.570   3.567   0.000   5.137
142        1.574   3.560   0.000   5.134
143        1.574   3.560   0.000   5.134
144        1.574   3.560   0.000   5.134
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   5.134
148        1.574   3.559   0.000   5.133
149        1.574   3.558   0.000   5.132
150        1.574   3.560   0.000   5.134
151        1.574   3.560   0.000   5.134
152        1.574   3.560   0.000   5.135
153        1.574   3.560   0.000   5.134
154        1.574   3.559   0.000   5.133
155        1.574   3.559   0.000   5.133
156        1.574   3.558   0.000   5.132
157        1.574   3.558   0.000   5.132
158        1.574   3.558   0.000   5.132
159        1.574   3.559   0.000   5.133
160        1.574   3.560   0.000   5.134
161        1.574   3.560   0.000   5.134
162        1.619   3.313   0.000   4.932
------------------------------------------------
tot      162.341 378.983  52.869 594.192
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.065   0.027   3.318   3.410
  2        0.005   0.023   0.170   0.199
  3        0.018  -0.001   1.427   1.444
  4       -0.018   0.001  -1.427  -1.444
  5       -0.018   0.001  -1.444  -1.461
  6        0.018  -0.001   1.445   1.462
  7       -0.018   0.001  -1.445  -1.462
  8        0.018  -0.001   1.446   1.462
  9        0.018  -0.001   1.444   1.461
 10       -0.018   0.001  -1.445  -1.462
 11        0.018  -0.001   1.441   1.458
 12       -0.018   0.001  -1.443  -1.459
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.002   0.001   0.000   0.003
 42        0.002   0.001   0.000   0.003
 43        0.002   0.001   0.000   0.003
 44        0.002   0.001   0.000   0.003
 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   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.002   0.000  -0.002
 66       -0.000  -0.001   0.000  -0.002
 67       -0.000  -0.001   0.000  -0.002
 68       -0.000  -0.001   0.000  -0.002
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.001   0.000  -0.001
 91       -0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.001   0.000  -0.001
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.001   0.000  -0.001
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.001   0.000  -0.001
101        0.000   0.001   0.000   0.001
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.001   0.000  -0.001
104        0.000   0.001   0.000   0.001
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000  -0.001   0.000  -0.001
109       -0.000  -0.002   0.000  -0.002
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.001  -0.012   0.000  -0.013
115        0.000   0.017   0.000   0.017
116       -0.001  -0.012   0.000  -0.013
117        0.000   0.018   0.000   0.018
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   0.017
131       -0.000  -0.016   0.000  -0.017
132       -0.000  -0.016   0.000  -0.017
133        0.000   0.016   0.000   0.017
134        0.000   0.016   0.000   0.017
135       -0.000  -0.016   0.000  -0.016
136       -0.000  -0.016   0.000  -0.017
137        0.000   0.016   0.000   0.017
138       -0.001  -0.012   0.000  -0.013
139        0.000   0.017   0.000   0.017
140       -0.001  -0.012   0.000  -0.013
141        0.000   0.018   0.000   0.018
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   0.016   0.000   0.017
158        0.000   0.016   0.000   0.017
159       -0.000  -0.016   0.000  -0.016
160       -0.000  -0.016   0.000  -0.017
161        0.000   0.016   0.000   0.017
162        0.000   0.023   0.000   0.023
------------------------------------------------
tot        0.072   0.089   3.488   3.648
 
    FORLOC:  cpu time    0.1677: real time    0.1679
    FORNL :  cpu time    6.2882: real time    6.2912
    STRESS:  cpu time    8.1720: real time    8.1753
    FORCOR:  cpu time    0.7182: real time    0.7186
    OFIELD:  cpu time    0.0015: real time    0.0019

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

         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)  -10.23263

 E6    (eV) :    -6.9680
 E8    (eV) :    -3.2647
 % E8        : 31.90
    FORVDW:  cpu time    1.3186: real time    1.5501

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   599.15824   599.15824   599.15824
  Ewald   11678.05499 12175.91843 11851.34874  -510.82924  -575.65144   416.16574
  Hartree 26678.52677 27384.30087 27056.95996  -478.30662  -571.95277   390.72639
  E(xc)   -3443.35024 -3444.36451 -3444.32542    -0.01050     0.06828     0.01080
  Local  -47956.09297-49211.29081-48558.35692   989.68489  1149.48573  -807.10280
  n-local -1916.59226 -1928.21819 -1928.34102     0.14623    -0.17218    -0.13923
  augment  1370.36106  1386.64389  1386.69802    -0.19694     0.06117     0.16269
  Kinetic 12988.48761 13037.66221 13037.13780    -1.10303    -1.09323     0.58367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.05145    -5.13522    -5.12584     0.06936     0.04792    -0.04799
  -------------------------------------------------------------------------------------
  Total      -6.49825    -5.32510    -4.84645    -0.54585     0.79348     0.35926
  in kB      -2.19601    -1.79956    -1.63781    -0.18446     0.26815     0.12141
  external pressure =       -1.88 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
 -----------------------------------------------------------------------------------------------
   0.968E+03 -.801E+01 0.679E+01   -.964E+03 0.801E+01 -.680E+01   -.333E+01 0.215E-02 -.203E-02
   -.556E+03 -.377E+02 0.296E+02   0.556E+03 0.378E+02 -.296E+02   -.454E+00 -.105E+00 0.764E-01
   -.667E+01 0.582E+03 0.820E+03   0.665E+01 -.585E+03 -.824E+03   0.154E-01 0.270E+01 0.381E+01
   -.652E+01 -.580E+03 -.822E+03   0.651E+01 0.582E+03 0.826E+03   0.134E-01 -.270E+01 -.381E+01
   0.512E+03 0.891E+03 0.112E+02   -.514E+03 -.895E+03 -.112E+02   0.235E+01 0.398E+01 -.305E-02
   -.522E+03 -.822E+03 0.177E+02   0.525E+03 0.826E+03 -.177E+02   -.236E+01 -.397E+01 -.337E-01
   0.512E+03 0.288E+03 -.846E+03   -.514E+03 -.289E+03 0.850E+03   0.234E+01 0.133E+01 -.375E+01
   -.523E+03 -.289E+03 0.765E+03   0.525E+03 0.290E+03 -.769E+03   -.235E+01 -.129E+01 0.376E+01
   0.512E+03 -.289E+03 0.818E+03   -.515E+03 0.291E+03 -.822E+03   0.238E+01 -.132E+01 0.376E+01
   -.513E+03 0.282E+03 -.811E+03   0.516E+03 -.284E+03 0.815E+03   -.237E+01 0.131E+01 -.376E+01
   0.511E+03 -.868E+03 0.738E+00   -.514E+03 0.872E+03 -.724E+00   0.239E+01 -.400E+01 -.146E-01
   -.514E+03 0.859E+03 0.474E+01   0.516E+03 -.863E+03 -.475E+01   -.237E+01 0.399E+01 0.124E-01
   0.762E+02 0.401E+02 -.196E+02   -.814E+02 -.431E+02 0.195E+02   0.524E+01 0.294E+01 0.990E-01
   -.683E+02 -.340E+02 0.253E+02   0.734E+02 0.371E+02 -.252E+02   -.517E+01 -.302E+01 -.129E+00
   -.733E+02 0.299E+02 -.280E+02   0.785E+02 -.307E+02 0.309E+02   -.516E+01 0.880E+00 -.292E+01
   0.777E+02 -.319E+02 0.305E+02   -.829E+02 0.327E+02 -.334E+02   0.522E+01 -.879E+00 0.284E+01
   -.988E+01 -.799E+02 -.330E+02   0.117E+02 0.849E+02 0.359E+02   -.185E+01 -.494E+01 -.288E+01
   0.940E+01 0.823E+02 0.336E+02   -.112E+02 -.873E+02 -.365E+02   0.184E+01 0.494E+01 0.288E+01
   0.907E+01 0.496E+01 0.875E+02   -.109E+02 -.603E+01 -.931E+02   0.186E+01 0.107E+01 0.561E+01
   -.942E+01 -.514E+01 -.870E+02   0.113E+02 0.621E+01 0.927E+02   -.186E+01 -.107E+01 -.561E+01
   0.661E+02 0.483E+02 -.342E+02   -.694E+02 -.523E+02 0.371E+02   0.337E+01 0.406E+01 -.287E+01
   -.669E+02 -.418E+02 0.298E+02   0.703E+02 0.459E+02 -.327E+02   -.335E+01 -.408E+01 0.288E+01
   0.761E+02 0.319E+02 -.313E+02   -.813E+02 -.328E+02 0.342E+02   0.524E+01 0.886E+00 -.281E+01
   -.674E+02 -.365E+02 0.229E+02   0.726E+02 0.375E+02 -.258E+02   -.517E+01 -.931E+00 0.288E+01
   -.661E+02 0.469E+02 -.332E+02   0.695E+02 -.509E+02 0.360E+02   -.338E+01 0.406E+01 -.287E+01
   0.661E+02 -.479E+02 0.338E+02   -.695E+02 0.519E+02 -.367E+02   0.337E+01 -.406E+01 0.287E+01
   -.101E+02 0.449E+01 0.862E+02   0.119E+02 -.557E+01 -.918E+02   -.185E+01 0.107E+01 0.562E+01
   0.935E+01 -.414E+01 -.889E+02   -.112E+02 0.521E+01 0.945E+02   0.184E+01 -.106E+01 -.562E+01
   -.382E+00 -.854E+02 -.192E+02   0.462E+00 0.914E+02 0.191E+02   -.831E-01 -.601E+01 0.104E+00
   0.118E+01 0.869E+02 0.201E+02   -.112E+01 -.929E+02 -.200E+02   -.586E-01 0.601E+01 -.996E-01
   -.732E+02 0.363E+02 -.188E+02   0.784E+02 -.393E+02 0.187E+02   -.516E+01 0.304E+01 0.139E+00
   0.776E+02 -.394E+02 0.201E+02   -.829E+02 0.424E+02 -.200E+02   0.523E+01 -.297E+01 -.100E+00
   -.399E+00 -.103E+02 0.869E+02   0.479E+00 0.124E+02 -.925E+02   -.845E-01 -.210E+01 0.563E+01
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 -----------------------------------------------------------------------------------------------
   0.238E+02 0.107E+01 -.108E+01   0.909E-12 0.391E-12 0.138E-11   -.238E+02 -.108E+01 0.110E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.35822      5.45896      7.68912        -0.006128      0.002889     -0.003403
      1.49473      5.46785      7.68312        -0.000428     -0.000448     -0.002522
     -9.42530     10.34369     14.61591         0.002345      0.003423     -0.000245
      9.43044      0.55417      0.77421         0.000269      0.002505      0.001746
     -5.19848     12.81252      7.69159         0.000983      0.004757      0.001192
      5.19710     -1.87566      7.69483        -0.002086      0.007810      0.001766
     13.65739      7.90605      0.75656        -0.005742      0.001862     -0.004323
    -13.65885      3.00980     14.60404         0.002033      0.005218     -0.001058
     -5.19602      2.99700     14.62449        -0.007053     -0.002227     -0.004146
      5.20147      7.89444      0.77519         0.001586     -0.002178     -0.000607
     13.65943     -1.90323      7.69770        -0.007757     -0.000179     -0.001246
    -13.65477     12.78670      7.69421         0.004741      0.000861     -0.000796
     -2.17878      9.64288      8.10629         0.002308     -0.004169     -0.001840
      2.14465      1.32202      7.30087         0.002271      0.000372      0.001058
      2.13672      6.45680      3.66043         0.003157      0.001863     -0.003458
     -2.16768      4.44748     11.75609         0.000736     -0.000656     -0.000696
     -2.78255     14.99052      3.58858        -0.000811     -0.000076      0.000391
      2.77881     -4.08109     11.79501         0.000951      0.000166      0.000743
      2.78196     12.49393      0.07135         0.001104     -0.000110      0.000002
     -2.77741     -1.59733     15.31847        -0.001050     -0.001493      0.001250
     -4.94791     11.26105      3.58670        -0.002563      0.000811     -0.000282
      4.93327     -0.34539     11.79532         0.000514      0.000333      0.000494
     -2.17776      6.45775      3.60408         0.002574     -0.000079      0.004868
      2.14640      4.46870     11.72820         0.002323     -0.002906     -0.000493
      4.95003     11.25549      3.58725         0.003071      0.000430     -0.000285
     -4.94477     -0.35972     11.80186        -0.001987     -0.002378      0.001871
     -2.77996     12.49804      0.07016        -0.000560      0.000415     -0.000284
      2.77918     -1.59286     15.31694         0.000292      0.000123     -0.000428
      0.02062     13.34953      8.10468        -0.002484     -0.000034     -0.001927
      0.01540     -2.43013      7.28949         0.001335      0.000093      0.002813
      2.13569      9.58996      8.08890         0.003122      0.002922     -0.001659
     -2.16975      1.28514      7.29040         0.000616      0.000865      0.001238
      0.02199      7.69387      0.10984        -0.003579      0.002128      0.001098
      0.01397      3.20765     15.26041         0.001895     -0.002272     -0.000598
      2.78162     14.98307      3.59218         0.001428     -0.000391      0.000956
     -2.78013     -4.08924     11.79932         0.000165     -0.001685      0.000840
      3.90272      3.73628      9.03817         0.004298     -0.020809      0.015953
      3.94812      1.94948      9.15363         0.005339     -0.018251      0.011846
      3.71724      2.93697     10.63118         0.009565     -0.021872      0.012344
      5.30062      2.92554      9.80203         0.004582     -0.020650      0.009427
     -0.07382      7.97086      8.03906        -0.001882     -0.000284     -0.004230
     -0.05849      2.95063      7.34566        -0.004919      0.003839      0.002958
     -0.07357      5.96281      5.20320        -0.001337      0.002870      0.002146
     -0.05535      4.95543     10.17105        -0.004259      0.000674     -0.003469
     -1.78424     14.80040      1.08193         0.000135      0.000702     -0.000364
      1.78633     -3.89845     14.30615         0.001042      0.002397     -0.000984
      1.78702     14.79729      1.08331         0.001378      0.000466     -0.000719
     -1.78287     -3.90097     14.30725         0.000791     -0.001533      0.000703
     -4.28804     13.37576      5.14751        -0.001247      0.003279     -0.000992
      4.28186     -2.45614     10.23780         0.000393      0.003893     -0.002219
     -2.49222      7.40790      1.09330        -0.002013      0.001810     -0.001731
      2.49587      3.50801     14.25384        -0.002058      0.000096     -0.005152
      4.28997     10.48577      1.07917         0.000570      0.000372      0.000319
     -4.28518      0.40891     14.31318        -0.001225     -0.001508      0.001188
     -4.28591     10.49157      1.07409        -0.000699      0.003055     -0.002709
      4.28059      0.41892     14.30415         0.000281      0.003265     -0.002576
     -2.49309     12.32745      8.04735        -0.000813      0.001421     -0.003461
      2.49589     -1.37846      7.34825        -0.000535      0.004007     -0.000419
      2.49741     12.28979      8.04162        -0.001441      0.000267     -0.001176
     -2.49255     -1.40660      7.34935         0.000970      0.000229      0.000245
      2.49846      7.40088      1.12936        -0.002217      0.000135      0.001097
     -2.49244      3.49288     14.27331         0.001527     -0.000221     -0.000236
      4.28975     13.36334      5.14957         0.001135      0.000616     -0.000613
     -4.28653     -2.47262     10.24178         0.000217     -0.001384      0.000812
     -0.02529      9.45710      8.11597        -0.000364     -0.003826     -0.001928
     -0.01535      1.46291      7.27668        -0.000514      0.001706     -0.001770
     -0.02427      6.38621      3.77625        -0.000706      0.000949      0.004247
     -0.01319      4.52723     11.59771        -0.001677      0.000210     -0.002102
     -2.70912     13.85732      1.74939         0.002019      0.002130     -0.002060
      2.70657     -2.95120     13.63672         0.001774     -0.000848     -0.000419
      2.71033     13.85236      1.75136         0.000934      0.000889     -0.001032
     -2.70660     -2.95688     13.63930         0.000553      0.000146      0.000719
     -3.92834     13.16278      3.72690         0.000047      0.001833      0.000797
      3.92048     -2.25036     11.65785         0.001372     -0.001430     -0.002484
     -1.21441      7.08602      1.77620        -0.001821      0.002580      0.002174
      1.21479      3.82789     13.57371         0.000894     -0.000232      0.000765
      3.92953     11.75614      1.74848         0.002105     -0.001322     -0.000792
     -3.92444     -0.86007     13.64127        -0.003176      0.000164      0.001199
     -3.92683     11.76062      1.74737        -0.001553      0.000299     -0.001582
      3.92010     -0.85160     13.63683         0.001137      0.001760      0.000930
     -1.21557     11.57588      8.12303        -0.001087     -0.001266     -0.002645
      1.21427     -0.63177      7.27634         0.001327      0.000242      0.000212
      1.21317     11.54687      8.11652         0.000761      0.002128     -0.001170
     -1.21479     -0.65293      7.27439        -0.000939     -0.000779      0.001638
      1.21443      7.08263      1.80566        -0.000092      0.000721     -0.000362
     -1.21434      3.81756     13.58980        -0.001202     -0.002273      0.001058
      3.92938     13.15589      3.72868         0.001825      0.000798      0.001246
     -3.92550     -2.26134     11.66192        -0.003118     -0.001554     -0.000206
     -1.22955     10.17501      8.12349         0.001986     -0.001521     -0.000576
      1.20506      0.77167      7.27803        -0.002042     -0.001462      0.002725
      1.19929      6.61764      3.12975        -0.002525      0.000944     -0.002067
     -1.22145      4.28788     12.26969         0.001353     -0.002030      0.000805
     -3.11674     14.09477      3.06797        -0.000466      0.000690     -0.003112
      3.11195     -3.18549     12.31659         0.004695      0.001862      0.001618
      3.11721     12.68728      1.08886         0.003866      0.000628      0.002099
     -3.11266     -1.79135     14.30112        -0.002236     -0.000371     -0.001147
     -4.33568     11.99588      3.06675         0.001466      0.003842     -0.001989
      4.32600     -1.08335     12.31687         0.001077     -0.002840      0.001470
     -1.22842      6.61871      3.09679         0.002437     -0.000788      0.002599
      1.20654      4.29949     12.25171        -0.002372     -0.001466      0.001476
      4.33789     11.99057      3.06762         0.001285      0.001999     -0.000340
     -4.33275     -1.09471     12.32191        -0.002632     -0.003227      0.003124
     -3.11518     12.69191      1.08756        -0.001108      0.003447      0.001194
      3.11206     -1.78512     14.29844         0.004093      0.000148     -0.001906
      0.00623     12.26112      8.12279        -0.001311     -0.002107     -0.000389
      0.00511     -1.34167      7.27216        -0.000515      0.001672      0.002782
      1.19815     10.14368      8.11367        -0.002353      0.002656     -0.000267
     -1.22300      0.74853      7.27284         0.001198     -0.001908      0.001189
      0.00741      7.31443      1.13014        -0.002125      0.000208      0.001977
      0.00491      3.59042     14.24132        -0.001124     -0.002029     -0.002192
      3.11704     14.08825      3.07075         0.003668     -0.001089     -0.001884
     -3.11402     -3.19375     12.32050        -0.002130      0.000988      0.001294
      4.21487      2.88745      9.65552         0.005838     -0.022447      0.012858
     -1.22397      7.40433      8.00236        -0.003231      0.005634      0.000391
      1.05385      3.58992      7.39517        -0.000924      0.002578      0.001003
     -1.20623      5.10624      9.62480        -0.004470      0.001908      0.001100
      1.03936      5.79816      5.82083        -0.001417      0.001598      0.003680
     -8.04991     11.39223     13.66938         0.002324      0.001221     -0.001996
      8.05374     -0.49152      1.71949        -0.000507     -0.000440     -0.000009
     -8.04981      9.10234     15.28842         0.001863     -0.001003     -0.000222
      8.05461      1.79491      0.10164         0.000838      0.001830      0.000682
     -4.99139     12.49039      5.75958        -0.003813      0.002805     -0.001849
      4.98606     -1.56843      9.63069         0.000490      0.004574      0.001538
     -3.60250      7.24328      1.72081        -0.002786      0.004101      0.000795
      3.60724      3.67088     13.62840        -0.001169      0.002294     -0.005970
      4.99497      9.61672      1.71197         0.000309      0.000880      0.002629
     -4.99052      1.27907     13.68192         0.001355     -0.002953     -0.000407
     13.27626      6.09162      0.09561         0.000008      0.001725     -0.003108
    -13.28185      4.82360     15.28176        -0.000478      0.008000     -0.002136
     -6.95642     13.66651      7.39334        -0.002174      0.004507     -0.000494
      6.95880     -2.71834      7.99579         0.003192      0.001975     -0.004082
     -3.60505     -0.76398      7.40248         0.002177      0.002563      0.000304
      3.60816     11.64515      7.98772        -0.002486     -0.000629     -0.002444
      6.96174      8.45786      0.07068         0.002364     -0.000422      0.000416
     -6.95334      2.43306     15.33020        -0.002881      0.001388      0.001794
     13.28353     -1.92416      5.76395         0.001388      0.000809     -0.002269
    -13.28125     12.81335      9.62954        -0.000464     -0.001926      0.002218
     -1.22395      5.81118      5.74993        -0.003634      0.002194     -0.005196
      1.05723      5.12450      9.55300        -0.002204     -0.001125     -0.005649
     -1.20956      3.51585      7.37918        -0.004721      0.000481     -0.002055
      1.03948      7.33450      7.98517        -0.001831     -0.003499     -0.001591
     10.80599      1.79568      0.10154         0.002560      0.002369     -0.000758
    -10.80180      9.10394     15.28784        -0.000203      0.000006     -0.000448
     10.80569     -0.49407      1.72054         0.002560     -0.000229      0.001452
    -10.80145     11.39049     13.67001         0.000941      0.000472     -0.001694
     -4.98917      9.61955      1.70514        -0.003855      0.003832     -0.003626
      4.98389      1.28755     13.66912         0.000446      0.001933     -0.006030
     -3.60366     11.68147      7.99361        -0.001550     -0.000109     -0.003357
      3.60729     -0.73427      7.40179        -0.001733      0.003943     -0.000238
      4.99458     12.47704      5.75821         0.000016     -0.001766     -0.002206
     -4.99158     -1.58740      9.63154         0.001559      0.000408      0.002194
     -5.57838     12.83097      9.62280         0.000599      0.001360      0.000227
      5.57181     -1.90874      5.75819        -0.000814      0.003599     -0.005591
     11.89894      8.47466      0.05229        -0.002733      0.003208     -0.005064
    -11.89666      2.44376     15.29650         0.002937      0.005062     -0.000790
     -3.60464      3.65604     13.64899         0.001740     -0.000225     -0.000246
      3.60954      7.23706      1.75455        -0.002631      0.001787      0.002238
    -11.89399     13.63890      7.39879         0.003080      0.000215      0.000366
     11.90188     -2.75506      7.99413        -0.002970     -0.000263     -0.001660
     -5.57217      4.81334     15.28848         0.001725      0.001015      0.000727
      5.57581      6.07893      0.10464        -0.000368     -0.003375      0.001878
      3.05411      5.49453      7.66111         0.007885     -0.008581      0.007769
 -----------------------------------------------------------------------------------
    total drift:                               -0.005808     -0.012029      0.015275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1242.82088499 eV

  energy  without entropy=    -1242.82088499  energy(sigma->0) =    -1242.82088499
 


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


    POTLOK:  cpu time    0.6978: real time    0.6988


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


 stress matrix after NEB project (eV)
     -6.49825     -0.54585      0.35926
     -0.54585     -5.32510      0.79348
      0.35926      0.79348     -4.84645
  FORCES: max atom, RMS     0.026874    0.005942
  FORCE total and by dimension    0.075624    0.022447
  Stress total and by dimension    9.807413    6.498249
 writing wavefunctions
     LOOP+:  cpu time   92.2311: real time   92.8808
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.259   6.240   4.143  10.643
  2        0.354   6.464   4.378  11.196
  3        0.350   6.312   4.438  11.100
  4        0.350   6.312   4.438  11.100
  5        0.349   6.310   4.435  11.093
  6        0.348   6.308   4.433  11.090
  7        0.349   6.309   4.434  11.093
  8        0.348   6.308   4.433  11.090
  9        0.349   6.309   4.435  11.092
 10        0.348   6.308   4.433  11.089
 11        0.349   6.309   4.435  11.093
 12        0.348   6.308   4.434  11.089
 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   0.684
 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   0.685
 34        0.636   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.639   0.045   0.000   0.684
 38        0.640   0.043   0.000   0.683
 39        0.641   0.044   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.858   1.699   0.000   2.557
 42        0.858   1.698   0.000   2.555
 43        0.858   1.699   0.000   2.557
 44        0.858   1.698   0.000   2.555
 45        0.864   1.701   0.000   2.565
 46        0.864   1.700   0.000   2.564
 47        0.864   1.700   0.000   2.564
 48        0.864   1.701   0.000   2.565
 49        0.864   1.700   0.000   2.564
 50        0.864   1.701   0.000   2.565
 51        0.864   1.698   0.000   2.561
 52        0.863   1.697   0.000   2.560
 53        0.864   1.700   0.000   2.564
 54        0.864   1.700   0.000   2.564
 55        0.864   1.700   0.000   2.564
 56        0.864   1.701   0.000   2.565
 57        0.864   1.698   0.000   2.561
 58        0.863   1.697   0.000   2.560
 59        0.863   1.697   0.000   2.560
 60        0.863   1.697   0.000   2.560
 61        0.863   1.697   0.000   2.560
 62        0.863   1.697   0.000   2.560
 63        0.864   1.700   0.000   2.564
 64        0.864   1.700   0.000   2.564
 65        0.864   1.778   0.000   2.642
 66        0.863   1.777   0.000   2.641
 67        0.864   1.778   0.000   2.642
 68        0.863   1.777   0.000   2.640
 69        0.865   1.787   0.000   2.652
 70        0.865   1.786   0.000   2.651
 71        0.865   1.786   0.000   2.651
 72        0.865   1.787   0.000   2.652
 73        0.865   1.786   0.000   2.651
 74        0.865   1.787   0.000   2.652
 75        0.864   1.784   0.000   2.648
 76        0.863   1.780   0.000   2.644
 77        0.865   1.786   0.000   2.651
 78        0.865   1.786   0.000   2.651
 79        0.865   1.786   0.000   2.651
 80        0.865   1.787   0.000   2.652
 81        0.864   1.784   0.000   2.648
 82        0.864   1.781   0.000   2.644
 83        0.863   1.780   0.000   2.644
 84        0.864   1.783   0.000   2.647
 85        0.863   1.780   0.000   2.643
 86        0.864   1.783   0.000   2.647
 87        0.865   1.786   0.000   2.651
 88        0.865   1.786   0.000   2.651
 89        0.874   1.759   0.000   2.634
 90        0.873   1.756   0.000   2.629
 91        0.872   1.756   0.000   2.628
 92        0.874   1.758   0.000   2.632
 93        0.874   1.760   0.000   2.635
 94        0.874   1.760   0.000   2.634
 95        0.874   1.760   0.000   2.634
 96        0.874   1.760   0.000   2.635
 97        0.874   1.759   0.000   2.633
 98        0.875   1.760   0.000   2.635
 99        0.874   1.759   0.000   2.634
100        0.873   1.756   0.000   2.629
101        0.874   1.760   0.000   2.634
102        0.874   1.760   0.000   2.634
103        0.874   1.760   0.000   2.635
104        0.874   1.760   0.000   2.634
105        0.874   1.759   0.000   2.633
106        0.874   1.759   0.000   2.633
107        0.873   1.756   0.000   2.629
108        0.874   1.758   0.000   2.632
109        0.874   1.759   0.000   2.633
110        0.874   1.759   0.000   2.633
111        0.874   1.760   0.000   2.634
112        0.874   1.760   0.000   2.635
113        0.841   1.807   0.000   2.648
114        1.571   3.574   0.000   5.145
115        1.570   3.565   0.000   5.135
116        1.571   3.575   0.000   5.145
117        1.570   3.567   0.000   5.137
118        1.574   3.560   0.000   5.134
119        1.574   3.560   0.000   5.134
120        1.574   3.560   0.000   5.134
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   3.559   0.000   5.133
125        1.574   3.558   0.000   5.132
126        1.574   3.560   0.000   5.134
127        1.574   3.560   0.000   5.134
128        1.574   3.560   0.000   5.135
129        1.574   3.560   0.000   5.134
130        1.574   3.559   0.000   5.133
131        1.574   3.559   0.000   5.133
132        1.574   3.558   0.000   5.132
133        1.574   3.558   0.000   5.132
134        1.574   3.558   0.000   5.132
135        1.574   3.559   0.000   5.133
136        1.574   3.560   0.000   5.134
137        1.574   3.560   0.000   5.134
138        1.571   3.574   0.000   5.145
139        1.570   3.565   0.000   5.135
140        1.571   3.575   0.000   5.145
141        1.570   3.567   0.000   5.137
142        1.574   3.560   0.000   5.134
143        1.574   3.560   0.000   5.134
144        1.574   3.560   0.000   5.134
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   5.134
148        1.574   3.559   0.000   5.133
149        1.574   3.558   0.000   5.132
150        1.574   3.560   0.000   5.134
151        1.574   3.560   0.000   5.134
152        1.574   3.560   0.000   5.135
153        1.574   3.560   0.000   5.134
154        1.574   3.559   0.000   5.133
155        1.574   3.559   0.000   5.133
156        1.574   3.558   0.000   5.132
157        1.574   3.558   0.000   5.132
158        1.574   3.558   0.000   5.132
159        1.574   3.559   0.000   5.133
160        1.574   3.560   0.000   5.134
161        1.574   3.560   0.000   5.134
162        1.619   3.313   0.000   4.932
------------------------------------------------
tot      162.341 378.983  52.869 594.192
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.065   0.027   3.318   3.410
  2        0.005   0.023   0.170   0.199
  3        0.018  -0.001   1.427   1.444
  4       -0.018   0.001  -1.427  -1.444
  5       -0.018   0.001  -1.444  -1.461
  6        0.018  -0.001   1.445   1.462
  7       -0.018   0.001  -1.445  -1.462
  8        0.018  -0.001   1.446   1.462
  9        0.018  -0.001   1.444   1.461
 10       -0.018   0.001  -1.445  -1.462
 11        0.018  -0.001   1.441   1.458
 12       -0.018   0.001  -1.443  -1.459
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.002   0.001   0.000   0.003
 42        0.002   0.001   0.000   0.003
 43        0.002   0.001   0.000   0.003
 44        0.002   0.001   0.000   0.003
 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   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.002   0.000  -0.002
 66       -0.000  -0.001   0.000  -0.002
 67       -0.000  -0.001   0.000  -0.002
 68       -0.000  -0.001   0.000  -0.002
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.001   0.000  -0.001
 91       -0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.001   0.000  -0.001
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.001   0.000  -0.001
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.001   0.000  -0.001
101        0.000   0.001   0.000   0.001
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.001   0.000  -0.001
104        0.000   0.001   0.000   0.001
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000  -0.001   0.000  -0.001
109       -0.000  -0.002   0.000  -0.002
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.001  -0.012   0.000  -0.013
115        0.000   0.017   0.000   0.017
116       -0.001  -0.012   0.000  -0.013
117        0.000   0.018   0.000   0.018
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   0.017
131       -0.000  -0.016   0.000  -0.017
132       -0.000  -0.016   0.000  -0.017
133        0.000   0.016   0.000   0.017
134        0.000   0.016   0.000   0.017
135       -0.000  -0.016   0.000  -0.016
136       -0.000  -0.016   0.000  -0.017
137        0.000   0.016   0.000   0.017
138       -0.001  -0.012   0.000  -0.013
139        0.000   0.017   0.000   0.017
140       -0.001  -0.012   0.000  -0.013
141        0.000   0.018   0.000   0.018
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   0.016   0.000   0.017
158        0.000   0.016   0.000   0.017
159       -0.000  -0.016   0.000  -0.016
160       -0.000  -0.016   0.000  -0.017
161        0.000   0.016   0.000   0.017
162        0.000   0.023   0.000   0.023
------------------------------------------------
tot        0.072   0.089   3.488   3.648
 

 total amount of memory used by VASP on root node   138059. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20243. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      29169. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      202.304
                            User time (sec):      198.800
                          System time (sec):        3.503
                         Elapsed time (sec):      205.399
  
                   Maximum memory used (kb):      420120.
                   Average memory used (kb):           0.
  
                          Minor page faults:       123533
                          Major page faults:            6
                 Voluntary context switches:        26567
