 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  18:34:29
 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 Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     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 Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (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: Mn  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: Mn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.419  0.382  0.664- 145 2.06 151 2.07 141 2.10 135 2.12 157 2.17   8 3.02   3 3.02
   2  0.086  0.282  0.618- 164 2.06 134 2.07 139 2.10 133 2.12 140 2.17   7 3.02   3 3.02
   3  0.253  0.336  0.718- 147 2.06 135 2.07 140 2.10 134 2.12 141 2.17   2 3.02   1 3.02
   4  0.081  0.718  0.336- 148 2.06 154 2.07 144 2.10 138 2.12 160 2.17   6 3.02  11 3.02
   5  0.414  0.664  0.382- 167 2.06 137 2.07 142 2.10 136 2.12 143 2.17   6 3.02  10 3.02
   6  0.247  0.618  0.282- 150 2.06 138 2.07 143 2.10 137 2.12 144 2.17   5 3.02   4 3.02
   7  0.919  0.382  0.664- 163 2.06 133 2.07 159 2.10 153 2.12 139 2.17   9 3.02   2 3.02
   8  0.586  0.282  0.618- 146 2.06 152 2.07 157 2.10 151 2.12 158 2.17   9 3.02   1 3.02
   9  0.753  0.336  0.718- 165 2.06 153 2.07 158 2.10 152 2.12 159 2.17   8 3.02   7 3.02
  10  0.581  0.718  0.336- 166 2.06 136 2.07 162 2.10 156 2.12 142 2.17  12 3.02   5 3.02
  11  0.914  0.664  0.382- 149 2.06 155 2.07 160 2.10 154 2.12 161 2.17  12 3.02   4 3.02
  12  0.747  0.618  0.282- 168 2.06 156 2.07 161 2.10 155 2.12 162 2.17  10 3.02  11 3.02
  13  0.108  0.453  0.912-  61 1.09
  14  0.274  0.459  0.547-  62 1.09
  15  0.441  0.088  0.541-  63 1.09
  16  0.392  0.541  0.088-  64 1.09
  17  0.226  0.912  0.453-  65 1.09
  18  0.059  0.547  0.459-  66 1.09
  19  0.005  0.443  0.445-  73 1.09
  20  0.171  0.002  0.557-  74 1.09
  21  0.338  0.555  0.998-  75 1.09
  22  0.495  0.998  0.555-  76 1.09
  23  0.329  0.445  0.443-  77 1.09
  24  0.162  0.557  0.002-  78 1.09
  25  0.435  0.382  0.504- 121 1.09
  26  0.102  0.122  0.618-  80 1.09
  27  0.269  0.496  0.878-  81 1.09
  28  0.065  0.878  0.496- 124 1.09
  29  0.398  0.504  0.382-  83 1.09
  30  0.231  0.618  0.122-  84 1.09
  31  0.608  0.453  0.912- 103 1.09
  32  0.774  0.459  0.547- 104 1.09
  33  0.941  0.088  0.541- 105 1.09
  34  0.892  0.541  0.088- 106 1.09
  35  0.726  0.912  0.453- 107 1.09
  36  0.559  0.547  0.459- 108 1.09
  37  0.505  0.443  0.445- 115 1.09
  38  0.671  0.002  0.557- 116 1.09
  39  0.838  0.555  0.998- 117 1.09
  40  0.995  0.998  0.555- 118 1.09
  41  0.829  0.445  0.443- 119 1.09
  42  0.662  0.557  0.002- 120 1.09
  43  0.935  0.382  0.504-  79 1.09
  44  0.602  0.122  0.618- 122 1.09
  45  0.769  0.496  0.878- 123 1.09
  46  0.565  0.878  0.496-  82 1.09
  47  0.898  0.504  0.382- 125 1.09
  48  0.731  0.618  0.122- 126 1.09
  49  0.065  0.385  0.558- 133 1.34  79 1.41  56 1.43
  50  0.232  0.174  0.615- 134 1.34  80 1.41  57 1.43
  51  0.398  0.442  0.826- 135 1.34  81 1.41  55 1.43
  52  0.435  0.826  0.442- 136 1.34  82 1.41  59 1.43
  53  0.268  0.558  0.385- 137 1.34  83 1.41  60 1.43
  54  0.102  0.615  0.174- 138 1.34  84 1.41  58 1.43
  55  0.496  0.431  0.837- 103 1.41  51 1.43 127 1.47
  56  0.163  0.407  0.569-  62 1.41  49 1.43  86 1.47
  57  0.329  0.163  0.593-  63 1.41  50 1.43  87 1.47
  58  0.004  0.593  0.163- 106 1.41  54 1.43 130 1.47
  59  0.337  0.837  0.431-  65 1.41  52 1.43  89 1.47
  60  0.171  0.569  0.407-  66 1.41  53 1.43  90 1.47
  61  0.033  0.464  0.906-  13 1.09 109 1.39  97 1.41
  62  0.200  0.441  0.536-  14 1.09  68 1.39  56 1.41
  63  0.367  0.094  0.559-  15 1.09  69 1.39  57 1.41
  64  0.467  0.559  0.094-  16 1.09 112 1.39 100 1.41
  65  0.300  0.906  0.464-  17 1.09  71 1.39  59 1.41
  66  0.133  0.536  0.441-  18 1.09  72 1.39  60 1.41
  67  0.479  0.509  0.964- 103 1.39  75 1.41 112 1.48
  68  0.146  0.455  0.491-  62 1.39  73 1.41  72 1.48
  69  0.312  0.036  0.545-  63 1.39  74 1.41  71 1.48
  70  0.021  0.545  0.036- 106 1.39  78 1.41 109 1.48
  71  0.354  0.964  0.509-  65 1.39  76 1.41  69 1.48
  72  0.188  0.491  0.455-  66 1.39  77 1.41  68 1.48
  73  0.049  0.433  0.481-  19 1.09  79 1.39  68 1.41
  74  0.216  0.047  0.567-  20 1.09  80 1.39  69 1.41
  75  0.382  0.519  0.953-  21 1.09  81 1.39  67 1.41
  76  0.451  0.953  0.519-  22 1.09  82 1.39  71 1.41
  77  0.284  0.481  0.433-  23 1.09  83 1.39  72 1.41
  78  0.118  0.567  0.047-  24 1.09  84 1.39  70 1.41
  79  0.010  0.399  0.513-  43 1.09  73 1.39  49 1.41
  80  0.177  0.114  0.601-  26 1.09  74 1.39  50 1.41
  81  0.343  0.487  0.886-  27 1.09  75 1.39  51 1.41
  82  0.490  0.886  0.487-  46 1.09  76 1.39  52 1.41
  83  0.323  0.513  0.399-  29 1.09  77 1.39  53 1.41
  84  0.157  0.601  0.114-  30 1.09  78 1.39  54 1.41
  85  0.061  0.384  0.780- 147 1.28 139 1.30  97 1.47
  86  0.228  0.396  0.616- 145 1.28 140 1.30  56 1.47
  87  0.394  0.220  0.604- 146 1.28 141 1.30  57 1.47
  88  0.439  0.604  0.220- 150 1.28 142 1.30 100 1.47
  89  0.272  0.780  0.384- 148 1.28 143 1.30  59 1.47
  90  0.106  0.616  0.396- 149 1.28 144 1.30  60 1.47
  91  0.565  0.385  0.558- 151 1.34 121 1.41  98 1.43
  92  0.732  0.174  0.615- 152 1.34 122 1.41  99 1.43
  93  0.898  0.442  0.826- 153 1.34 123 1.41  97 1.43
  94  0.935  0.826  0.442- 154 1.34 124 1.41 101 1.43
  95  0.768  0.558  0.385- 155 1.34 125 1.41 102 1.43
  96  0.602  0.615  0.174- 156 1.34 126 1.41 100 1.43
  97  0.996  0.431  0.837-  61 1.41  93 1.43  85 1.47
  98  0.663  0.407  0.569- 104 1.41  91 1.43 128 1.47
  99  0.829  0.163  0.593- 105 1.41  92 1.43 129 1.47
 100  0.504  0.593  0.163-  64 1.41  96 1.43  88 1.47
 101  0.837  0.837  0.431- 107 1.41  94 1.43 131 1.47
 102  0.671  0.569  0.407- 108 1.41  95 1.43 132 1.47
 103  0.533  0.464  0.906-  31 1.09  67 1.39  55 1.41
 104  0.700  0.441  0.536-  32 1.09 110 1.39  98 1.41
 105  0.867  0.094  0.559-  33 1.09 111 1.39  99 1.41
 106  0.967  0.559  0.094-  34 1.09  70 1.39  58 1.41
 107  0.800  0.906  0.464-  35 1.09 113 1.39 101 1.41
 108  0.633  0.536  0.441-  36 1.09 114 1.39 102 1.41
 109  0.979  0.509  0.964-  61 1.39 117 1.41  70 1.48
 110  0.646  0.455  0.491- 104 1.39 115 1.41 114 1.48
 111  0.812  0.036  0.545- 105 1.39 116 1.41 113 1.48
 112  0.521  0.545  0.036-  64 1.39 120 1.41  67 1.48
 113  0.854  0.964  0.509- 107 1.39 118 1.41 111 1.48
 114  0.688  0.491  0.455- 108 1.39 119 1.41 110 1.48
 115  0.549  0.433  0.481-  37 1.09 121 1.39 110 1.41
 116  0.716  0.047  0.567-  38 1.09 122 1.39 111 1.41
 117  0.882  0.519  0.953-  39 1.09 123 1.39 109 1.41
 118  0.951  0.953  0.519-  40 1.09 124 1.39 113 1.41
 119  0.784  0.481  0.433-  41 1.09 125 1.39 114 1.41
 120  0.618  0.567  0.047-  42 1.09 126 1.39 112 1.41
 121  0.510  0.399  0.513-  25 1.09 115 1.39  91 1.41
 122  0.677  0.114  0.601-  44 1.09 116 1.39  92 1.41
 123  0.843  0.487  0.886-  45 1.09 117 1.39  93 1.41
 124  0.990  0.886  0.487-  28 1.09 118 1.39  94 1.41
 125  0.823  0.513  0.399-  47 1.09 119 1.39  95 1.41
 126  0.657  0.601  0.114-  48 1.09 120 1.39  96 1.41
 127  0.561  0.384  0.780- 165 1.28 157 1.30  55 1.47
 128  0.728  0.396  0.616- 163 1.28 158 1.30  98 1.47
 129  0.894  0.220  0.604- 164 1.28 159 1.30  99 1.47
 130  0.939  0.604  0.220- 168 1.28 160 1.30  58 1.47
 131  0.772  0.780  0.384- 166 1.28 161 1.30 101 1.47
 132  0.606  0.616  0.396- 167 1.28 162 1.30 102 1.47
 133  0.023  0.350  0.587-  49 1.34   7 2.07   2 2.12
 134  0.190  0.237  0.650-  50 1.34   2 2.07   3 2.12
 135  0.356  0.413  0.763-  51 1.34   3 2.07   1 2.12
 136  0.477  0.763  0.413-  52 1.34  10 2.07   5 2.12
 137  0.310  0.587  0.350-  53 1.34   5 2.07   6 2.12
 138  0.144  0.650  0.237-  54 1.34   6 2.07   4 2.12
 139  0.030  0.355  0.716-  85 1.30   2 2.10   7 2.17
 140  0.196  0.361  0.645-  86 1.30   3 2.10   2 2.17
 141  0.363  0.284  0.639-  87 1.30   1 2.10   3 2.17
 142  0.470  0.639  0.284-  88 1.30   5 2.10  10 2.17
 143  0.304  0.716  0.355-  89 1.30   6 2.10   5 2.17
 144  0.137  0.645  0.361-  90 1.30   4 2.10   6 2.17
 145  0.313  0.419  0.626-  86 1.28   1 2.06
 146  0.480  0.207  0.581-  87 1.28   8 2.06
 147  0.146  0.374  0.793-  85 1.28   3 2.06
 148  0.187  0.793  0.374-  89 1.28   4 2.06
 149  0.020  0.626  0.419-  90 1.28  11 2.06
 150  0.354  0.581  0.207-  88 1.28   6 2.06
 151  0.523  0.350  0.587-  91 1.34   1 2.07   8 2.12
 152  0.690  0.237  0.650-  92 1.34   8 2.07   9 2.12
 153  0.856  0.413  0.763-  93 1.34   9 2.07   7 2.12
 154  0.977  0.763  0.413-  94 1.34   4 2.07  11 2.12
 155  0.810  0.587  0.350-  95 1.34  11 2.07  12 2.12
 156  0.644  0.650  0.237-  96 1.34  12 2.07  10 2.12
 157  0.530  0.355  0.716- 127 1.30   8 2.10   1 2.17
 158  0.696  0.361  0.645- 128 1.30   9 2.10   8 2.17
 159  0.863  0.284  0.639- 129 1.30   7 2.10   9 2.17
 160  0.970  0.639  0.284- 130 1.30  11 2.10   4 2.17
 161  0.804  0.716  0.355- 131 1.30  12 2.10  11 2.17
 162  0.637  0.645  0.361- 132 1.30  10 2.10  12 2.17
 163  0.813  0.419  0.626- 128 1.28   7 2.06
 164  0.980  0.207  0.581- 129 1.28   2 2.06
 165  0.646  0.374  0.793- 127 1.28   9 2.06
 166  0.687  0.793  0.374- 131 1.28  10 2.06
 167  0.520  0.626  0.419- 132 1.28   5 2.06
 168  0.854  0.581  0.207- 130 1.28  12 2.06
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035792  0.000000 -0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    168
   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=  15990
   dimension x,y,z NGX =   108 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   216 NGYF=  336 NGZF=  336
   support grid    NGXF=   216 NGYF=  336 NGZF=  336
   ions per type =              12  36  84  36
 NGX,Y,Z   is equivalent  to a cutoff of  12.85, 12.69, 12.69 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.71, 25.39, 25.39 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   104 NGY =  164 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Mn  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.  25.97 40.91 40.91*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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=  -0.446E-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 =  54.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00  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 =     744.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.86       235.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.822973  1.555193  9.215010  0.677284
  Thomas-Fermi vector in A             =   1.934401
 
 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           88
 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 :     5856.54
      direct lattice vectors                 reciprocal lattice vectors
    13.969468249 -0.000012677  0.000018047     0.071584686  0.000000064 -0.000000092
    -0.000019694 22.002216715 -0.000106336     0.000000007  0.045450093  0.026240908
     0.000034369-11.001200450 19.054431033    -0.000000068  0.000000254  0.052481378

  length of vectors
    13.969468249 22.002216715 22.002221555     0.071584686  0.052481389  0.052481378


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     5856.54
      direct lattice vectors                 reciprocal lattice vectors
    13.969468249 -0.000012677  0.000018047     0.071584686  0.000000064 -0.000000092
    -0.000019694 22.002216715 -0.000106336     0.000000007  0.045450093  0.026240908
     0.000034369-11.001200450 19.054431033    -0.000000068  0.000000254  0.052481378

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03579234  0.00000003 -0.00000005       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000 -0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.41946799  0.38246068  0.66421365
   0.08613244  0.28175594  0.61754027
   0.25279931  0.33578660  0.71824402
   0.08053296  0.71824481  0.33578672
   0.41386471  0.66421420  0.38246186
   0.24720071  0.61754067  0.28175657
   0.91946626  0.38246042  0.66421527
   0.58613572  0.28175697  0.61754084
   0.75280045  0.33578646  0.71824407
   0.58053266  0.71824343  0.33578520
   0.91386513  0.66421373  0.38246034
   0.74719970  0.61753929  0.28175505
   0.10752217  0.45289103  0.91178824
   0.27419084  0.45889489  0.54710497
   0.44085809  0.08821359  0.54109994
   0.39247647  0.54109953  0.08821258
   0.22581335  0.91178871  0.45288694
   0.05914291  0.54710554  0.45889573
   0.00479284  0.44253153  0.44492732
   0.17146257  0.00239404  0.55746389
   0.33812716  0.55507134  0.99760800
   0.49520715  0.99760822  0.55507179
   0.32853817  0.44492578  0.44253074
   0.16187308  0.55746443  0.00239348
   0.43544322  0.38205617  0.50442560
   0.10211278  0.12236687  0.61794084
   0.26877613  0.49557521  0.87763512
   0.06455652  0.87763538  0.49557618
   0.39788965  0.50442596  0.38205688
   0.23122340  0.61794118  0.12236689
   0.60752188  0.45289108  0.91178777
   0.77418983  0.45889573  0.54710607
   0.94085637  0.08821345  0.54109999
   0.89247761  0.54110056  0.08821315
   0.72581234  0.91178857  0.45288699
   0.55914261  0.54710586  0.45889578
   0.50479326  0.44252996  0.44492632
   0.67146156  0.00239390  0.55746394
   0.83812758  0.55507192  0.99760858
   0.99520542  0.99760827  0.55507132
   0.82853788  0.44492519  0.44253079
   0.66187136  0.55746501  0.00239405
   0.93544364  0.38205701  0.50442670
   0.60211105  0.12236654  0.61794142
   0.76877655  0.49557625  0.87763570
   0.56455694  0.87763523  0.49557623
   0.89789007  0.50442537  0.38205693
   0.73122167  0.61794221  0.12236747
   0.06492505  0.38460845  0.55812161
   0.23159022  0.17351376  0.61538779
   0.39825570  0.44187821  0.82648754
   0.43507820  0.82648790  0.44187727
   0.26840877  0.55812093  0.38460841
   0.10174519  0.61538824  0.17351416
   0.49596732  0.43053337  0.83729064
   0.16263600  0.40675707  0.56946651
   0.32930193  0.16271092  0.59323951
   0.00403352  0.59323980  0.16271139
   0.33736729  0.83729008  0.43053151
   0.17069778  0.56946554  0.40675670
   0.03336262  0.46441618  0.90585433
   0.20002982  0.44143613  0.53558164
   0.36669704  0.09414660  0.55855897
   0.46663679  0.55855882  0.09414666
   0.29997361  0.90585471  0.46441276
   0.13330324  0.53558217  0.44143667
   0.47903805  0.50926778  0.96445785
   0.14570648  0.45518416  0.49072815
   0.31237495  0.03554389  0.54480966
   0.02096068  0.54481177  0.03554488
   0.35429634  0.96445777  0.50926664
   0.18762518  0.49072813  0.45518435
   0.04902492  0.43343706  0.48050898
   0.21569479  0.04707077  0.56655804
   0.38235868  0.51948902  0.95293102
   0.45097571  0.95293126  0.51948826
   0.28430678  0.48050872  0.43343755
   0.11764081  0.56655844  0.04707032
   0.00988157  0.39933743  0.51319204
   0.17654943  0.11385339  0.60065761
   0.34321415  0.48680739  0.88614850
   0.49012035  0.88614884  0.48680621
   0.32345157  0.51319083  0.39933749
   0.15678606  0.60065792  0.11385336
   0.06084489  0.38421620  0.77992829
   0.22751236  0.39571532  0.61578475
   0.39417990  0.22007234  0.60428445
   0.43915303  0.60428418  0.22007198
   0.27248869  0.77992828  0.38421604
   0.10582067  0.61578391  0.39571497
   0.56492475  0.38460850  0.55812114
   0.73158921  0.17351388  0.61538837
   0.89825612  0.44187879  0.82648811
   0.93507719  0.82648796  0.44187680
   0.76840919  0.55812053  0.38460794
   0.60174418  0.61538738  0.17351369
   0.99596774  0.43053323  0.83729070
   0.66263499  0.40675739  0.56946656
   0.82930092  0.16271078  0.59323956
   0.50403251  0.59323894  0.16271092
   0.83736628  0.83728994  0.43053156
   0.67069820  0.56946540  0.40675675
   0.53336161  0.46441604  0.90585438
   0.70002953  0.44143716  0.53558221
   0.86669531  0.09414665  0.55855850
   0.96663792  0.55855985  0.09414723
   0.79997189  0.90585385  0.46441229
   0.63330294  0.53558229  0.44143724
   0.97903919  0.50926791  0.96445842
   0.64570690  0.45518448  0.49072821
   0.81237251  0.03554374  0.54480971
   0.52095895  0.54481091  0.03554441
   0.85429461  0.96445763  0.50926670
   0.68762560  0.49072825  0.45518493
   0.54902534  0.43343692  0.48050903
   0.71569306  0.04707063  0.56655809
   0.88235910  0.51948979  0.95293107
   0.95097470  0.95293132  0.51948778
   0.78430720  0.48050858  0.43343760
   0.61763908  0.56655901  0.04707089
   0.50988127  0.39933748  0.51319156
   0.67654841  0.11385351  0.60065818
   0.84321457  0.48680816  0.88614856
   0.99011934  0.88614890  0.48680574
   0.82345127  0.51319069  0.39933754
   0.65678505  0.60065778  0.11385341
   0.56084531  0.38421678  0.77992886
   0.72751206  0.39571492  0.61578427
   0.89417960  0.22007220  0.60428450
   0.93915417  0.60428359  0.22007203
   0.77248768  0.77992788  0.38421557
   0.60582109  0.61578377  0.39571502
   0.02299921  0.35018934  0.58714515
   0.18966451  0.23695686  0.64980853
   0.35633152  0.41285655  0.76304443
   0.47700175  0.76304409  0.41285633
   0.31033318  0.58714599  0.35019082
   0.14367080  0.64980911  0.23695677
   0.02953243  0.35518279  0.71599080
   0.19619895  0.36081445  0.64482192
   0.36286590  0.28400968  0.63918642
   0.47046621  0.63918638  0.28401003
   0.30380125  0.71599049  0.35518251
   0.13713480  0.64481973  0.36081351
   0.31292077  0.41948041  0.62634665
   0.47958763  0.20686993  0.58051764
   0.14625396  0.37365334  0.79312980
   0.18708105  0.79313008  0.37365172
   0.02041222  0.62634787  0.41948071
   0.35374534  0.58051768  0.20687027
   0.52299963  0.35018985  0.58714468
   0.68966350  0.23695653  0.64980910
   0.85633266  0.41285641  0.76304448
   0.97700217  0.76304459  0.41285586
   0.81033360  0.58714559  0.35019035
   0.64366907  0.64980806  0.23695683
   0.52953285  0.35518310  0.71599085
   0.69619865  0.36081450  0.64482145
   0.86286489  0.28400954  0.63918648
   0.97046878  0.63918597  0.28400955
   0.80380167  0.71599099  0.35518204
   0.63713451  0.64481835  0.36081198
   0.81292047  0.41948027  0.62634670
   0.97958805  0.20687050  0.58051822
   0.64625438  0.37365365  0.79312985
   0.68707932  0.79313020  0.37365230
   0.52041336  0.62634826  0.41948181
   0.85374648  0.58051799  0.20687032
 
 position of ions in cartesian coordinates  (Angst):
   5.85976000  1.10783000 12.65618000
   1.20324000 -0.59443000 11.76685000
   3.53149000 -0.51350000 13.68570000
   1.12500000 12.10892000  6.39815000
   5.78147000 10.40664000  7.28753000
   3.45326000 10.48760000  5.36865000
  12.84447000  1.10780000 12.65622000
   8.18802000 -0.59442000 11.76687000
  10.51624000 -0.51351000 13.68571000
   8.10973000 12.10890000  6.39813000
  12.76621000 10.40664000  7.28751000
  10.43798000 10.48758000  5.36863000
   1.50205000 -0.06616000 17.37356000
   3.83031000  4.07789000 10.42473000
   6.15857000 -4.01186000 10.31035000
   5.48268000 10.93494000  1.68079000
   3.15449000 15.07907000  8.62941000
   0.82620000  6.98913000  8.74394000
   0.06696000  4.84194000  8.47779000
   2.39526000 -6.08010000 10.62216000
   4.72348000  1.23791000 19.00880000
   6.91778000 15.84313000 10.57648000
   4.58951000  4.92098000  8.43213000
   2.26127000 12.23912000  0.04555000
   6.08292000  2.85679000  9.61151000
   1.42648000 -4.10575000 11.77450000
   3.75468000  1.24871000 16.72279000
   0.90182000 13.85799000  9.44283000
   5.55831000  6.89540000  7.27983000
   3.23006000 12.24989000  2.33157000
   8.48678000 -0.06616000 17.37356000
  10.81503000  4.07789000 10.42476000
  13.14328000 -4.01187000 10.31036000
  12.46743000 10.93495000  1.68081000
  10.13921000 15.07906000  8.62942000
   7.81093000  6.98913000  8.74395000
   7.05170000  4.84191000  8.47778000
   9.37998000 -6.08011000 10.62217000
  11.70822000  1.23791000 19.00882000
  13.90249000 15.84313000 10.57648000
  11.57424000  4.92096000  8.43214000
   9.24598000 12.23912000  0.04557000
  13.06766000  2.85679000  9.61154000
   8.41119000 -4.10577000 11.77452000
  10.73942000  1.24872000 16.72281000
   7.88656000 13.85798000  9.44284000
  12.54305000  6.89538000  7.27984000
  10.21477000 12.24990000  2.33159000
   0.90698000  2.32223000 10.63465000
   3.23521000 -2.95232000 11.72585000
   5.56344000  0.62994000 15.74821000
   6.07781000 13.32338000  8.41964000
   3.74953000  8.04874000  7.32844000
   1.42132000 11.63104000  3.30615000
   6.92842000  0.26148000 15.95406000
   2.27195000  2.68474000 10.85082000
   4.60019000 -2.94635000 11.30383000
   0.05634000 11.26257000  3.10031000
   4.71284000 13.68587000  8.20345000
   2.38456000  8.05469000  7.75046000
   0.46608000  0.25270000 17.26049000
   2.79432000  3.82053000 10.20516000
   5.12258000 -4.07339000 10.64302000
   6.51866000 11.25380000  1.79386000
   4.19047000 14.82171000  8.84903000
   1.86218000  6.92766000  8.41127000
   6.69193000  0.59482000 18.37715000
   2.03545000  4.61646000  9.35050000
   4.36373000 -5.21152000 10.38104000
   0.29280000 11.59603000  0.67723000
   4.94933000 15.61766000  9.70369000
   2.62103000  5.78953000  8.67323000
   0.68486000  4.25040000  9.15578000
   3.01316000 -5.19716000 10.79544000
   5.34137000  0.94652000 18.15751000
   6.29989000 15.25160000  9.89846000
   3.97162000  5.80392000  8.25886000
   1.64337000 11.94771000  0.89684000
   0.13805000  3.14058000  9.77854000
   2.46632000 -4.10293000 11.44518000
   4.79454000  0.96214000 16.88501000
   6.84672000 14.14178000  9.27573000
   4.51845000  6.89814000  7.60910000
   2.19021000 11.96328000  2.16935000
   0.84999000 -0.12654000 14.86105000
   3.17824000  1.93224000 11.73339000
   5.50650000 -1.80578000 11.51428000
   6.13473000 10.87453000  4.19329000
   3.80652000 12.93331000  7.32094000
   1.47826000  9.19527000  7.54006000
   7.89171000  2.32223000 10.63465000
  10.21993000 -2.95233000 11.72587000
  12.54818000  0.62994000 15.74823000
  13.06253000 13.32338000  8.41964000
  10.73427000  8.04873000  7.32844000
   8.40604000 11.63102000  3.30615000
  13.91316000  0.26147000 15.95407000
   9.25667000  2.68474000 10.85083000
  11.58491000 -2.94636000 11.30384000
   7.04106000 11.26255000  3.10031000
  11.69756000 13.68586000  8.20346000
   9.36930000  8.05468000  7.75047000
   7.45080000  0.25269000 17.26050000
   9.77905000  3.82054000 10.20518000
  12.10729000 -4.07339000 10.64302000
  13.50341000 11.25381000  1.79388000
  11.17518000 14.82169000  8.84903000
   8.84691000  6.92765000  8.41129000
  13.67668000  0.59481000 18.37717000
   9.02019000  4.61646000  9.35051000
  11.34843000 -5.21153000 10.38105000
   7.27751000 11.59601000  0.67723000
  11.93404000 15.61765000  9.70370000
   9.60577000  5.78952000  8.67325000
   7.66960000  4.25039000  9.15579000
   9.99787000 -5.19717000 10.79545000
  12.32611000  0.94653000 18.15752000
  13.28461000 15.25160000  9.89846000
  10.95636000  5.80391000  8.25887000
   8.62808000 11.94771000  0.89686000
   7.12278000  3.14058000  9.77854000
   9.45104000 -4.10294000 11.44520000
  11.77928000  0.96215000 16.88502000
  13.83144000 14.14178000  9.27573000
  11.50318000  6.89813000  7.60911000
   9.17493000 11.96327000  2.16936000
   7.83473000 -0.12654000 14.86107000
  10.16297000  1.93223000 11.73339000
  12.49123000 -1.80579000 11.51429000
  13.11948000 10.87451000  4.19330000
  10.79124000 12.93330000  7.32094000
   8.46300000  9.19526000  7.54007000
   0.32130000  1.24564000 11.18768000
   2.64953000 -1.93510000 12.38171000
   4.97778000  0.68935000 14.53934000
   6.66346000 12.24674000  7.86667000
   4.33519000  9.06599000  6.67263000
   2.00700000 11.69043000  4.51501000
   0.41257000 -0.06195000 13.64276000
   2.74081000  0.84490000 12.28668000
   5.06906000 -0.78298000 12.17931000
   6.57216000 10.93906000  5.41159000
   4.24394000 11.84594000  6.76773000
   1.91570000 10.21808000  6.87503000
   4.37135000  2.33893000 11.93464000
   6.69960000 -1.83480000 11.06142000
   2.04311000 -0.50418000 15.11260000
   2.61342000 13.34000000  7.11964000
   0.28515000  9.16625000  7.99290000
   4.94163000 10.49685000  3.94174000
   7.30604000  1.24565000 11.18768000
   9.63425000 -1.93512000 12.38173000
  11.96253000  0.68934000 14.53935000
  13.64820000 12.24675000  7.86667000
  11.31993000  9.06598000  6.67263000
   8.99171000 11.69040000  4.51502000
   7.39731000 -0.06195000 13.64277000
   9.72554000  0.84490000 12.28668000
  12.05378000 -0.78299000 12.17932000
  13.55693000 10.93905000  5.41159000
  11.22868000 11.84595000  6.76773000
   8.90043000 10.21806000  6.87501000
  11.35608000  2.33892000 11.93465000
  13.68434000 -1.83480000 11.06144000
   9.02785000 -0.50418000 15.11261000
   9.59813000 13.33999000  7.11966000
   7.26990000  9.16624000  7.99293000
  11.92638000 10.49685000  3.94175000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  157641
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:  157572

 maximum and minimum number of plane-waves per node :     15790    15726

 maximum number of plane-waves:    157641
 maximum index in each direction: 
   IXMAX=   25   IYMAX=   40   IZMAX=   40
   IXMIN=  -26   IYMIN=  -40   IZMIN=  -40

 NGX is ok and might be reduce to 104
 NGY is ok and might be reduce to 162
 NGZ is ok and might be reduce to 162

 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   309228. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      60595. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        528. kBytes
   wavefun   :     140691. kBytes
 
     INWAV:  cpu time   19.1099: real time   19.1498
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 81   NGZ = 81
  (NGX  =216   NGY  =336   NGZ  =336)
  gives a total of 334611 points

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


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


 Maximum index for augmentation-charges          770 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0095: real time    0.0100


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


    POTLOK:  cpu time    0.9609: real time    0.9632
    SETDIJ:  cpu time    0.0318: real time    0.0320
    TRIAL :  cpu time   29.5082: real time   29.6048
    CORREC:  cpu time    9.3798: real time    9.3950
    CHARGE:  cpu time    2.2455: real time    2.2639
    --------------------------------------------
      LOOP:  cpu time   42.1858: real time   42.3189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254478E+04  (-0.2975372E-08)
 number of electron     744.0000168 magnetization       0.0000000
 augmentation part      120.5666131 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.61278727
  Ewald energy   TEWEN  =     94462.06174225
  -Hartree energ DENC   =   -140314.60013598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3111.50704146
  PAW double counting   =     75321.19066759   -76100.03652022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10890.26691917
  atomic energy  EATOM  =     52678.05296964
  ---------------------------------------------------
  free energy    TOTEN  =     -1254.47836716 eV

  energy without entropy =    -1254.47836716  energy(sigma->0) =    -1254.47836716


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




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


    POTLOK:  cpu time    0.9592: real time    0.9611
    SETDIJ:  cpu time    0.0312: real time    0.0311
    TRIAL :  cpu time   29.4872: real time   29.5529
    CORREC:  cpu time    9.3376: real time    9.3558
    CHARGE:  cpu time    2.2465: real time    2.2570
    --------------------------------------------
      LOOP:  cpu time   42.0626: real time   42.1590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2968591E-08  (-0.2117070E-08)
 number of electron     744.0000168 magnetization       0.0000000
 augmentation part      120.5666154 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.61278727
  Ewald energy   TEWEN  =     94462.06174225
  -Hartree energ DENC   =   -140314.60011811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3111.50703119
  PAW double counting   =     75321.20069545   -76100.04654868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10890.26692617
  atomic energy  EATOM  =     52678.05296964
  ---------------------------------------------------
  free energy    TOTEN  =     -1254.47836716 eV

  energy without entropy =    -1254.47836716  energy(sigma->0) =    -1254.47836716


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


  average scaling for gradient   1.0802


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -76.9771       2 -76.9770       3 -76.9770       4 -76.9771       5 -76.9771
       6 -76.9770       7 -76.9771       8 -76.9771       9 -76.9772      10 -76.9771
      11 -76.9771      12 -76.9771      13 -40.3698      14 -40.3697      15 -40.3696
      16 -40.3698      17 -40.3697      18 -40.3697      19 -40.5562      20 -40.5562
      21 -40.5563      22 -40.5562      23 -40.5562      24 -40.5562      25 -40.4286
      26 -40.4286      27 -40.4286      28 -40.4285      29 -40.4286      30 -40.4286
      31 -40.3698      32 -40.3698      33 -40.3697      34 -40.3698      35 -40.3698
      36 -40.3698      37 -40.5562      38 -40.5563      39 -40.5562      40 -40.5563
      41 -40.5562      42 -40.5562      43 -40.4286      44 -40.4286      45 -40.4286
      46 -40.4286      47 -40.4285      48 -40.4287      49 -58.6634      50 -58.6634
      51 -58.6634      52 -58.6634      53 -58.6634      54 -58.6635      55 -57.4307
      56 -57.4306      57 -57.4306      58 -57.4307      59 -57.4306      60 -57.4306
      61 -57.1761      62 -57.1760      63 -57.1760      64 -57.1761      65 -57.1761
      66 -57.1760      67 -57.2677      68 -57.2677      69 -57.2677      70 -57.2677
      71 -57.2677      72 -57.2677      73 -57.2607      74 -57.2607      75 -57.2607
      76 -57.2607      77 -57.2607      78 -57.2607      79 -57.0445      80 -57.0445
      81 -57.0446      82 -57.0446      83 -57.0445      84 -57.0446      85 -60.2532
      86 -60.2531      87 -60.2531      88 -60.2532      89 -60.2532      90 -60.2530
      91 -58.6634      92 -58.6635      93 -58.6635      94 -58.6634      95 -58.6634
      96 -58.6635      97 -57.4307      98 -57.4306      99 -57.4307     100 -57.4307
     101 -57.4306     102 -57.4306     103 -57.1761     104 -57.1760     105 -57.1761
     106 -57.1761     107 -57.1761     108 -57.1760     109 -57.2677     110 -57.2677
     111 -57.2677     112 -57.2678     113 -57.2677     114 -57.2677     115 -57.2607
     116 -57.2607     117 -57.2607     118 -57.2607     119 -57.2607     120 -57.2608
     121 -57.0445     122 -57.0446     123 -57.0446     124 -57.0446     125 -57.0445
     126 -57.0446     127 -60.2532     128 -60.2531     129 -60.2532     130 -60.2532
     131 -60.2532     132 -60.2530     133 -78.7593     134 -78.7594     135 -78.7594
     136 -78.7593     137 -78.7594     138 -78.7595     139 -79.2207     140 -79.2205
     141 -79.2206     142 -79.2206     143 -79.2207     144 -79.2205     145 -78.8571
     146 -78.8571     147 -78.8572     148 -78.8572     149 -78.8571     150 -78.8573
     151 -78.7594     152 -78.7595     153 -78.7595     154 -78.7594     155 -78.7594
     156 -78.7596     157 -79.2207     158 -79.2206     159 -79.2208     160 -79.2206
     161 -79.2207     162 -79.2205     163 -78.8571     164 -78.8573     165 -78.8573
     166 -78.8572     167 -78.8571     168 -78.8573
 
 
 
 E-fermi :  -2.5533     XC(G=0):  -3.2443     alpha+bet : -2.4897


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7355      1.00000
      2     -52.7355      1.00000
      3     -52.7355      1.00000
      4     -52.7354      1.00000
      5     -52.7354      1.00000
      6     -52.7354      1.00000
      7     -52.5388      1.00000
      8     -52.5387      1.00000
      9     -52.5387      1.00000
     10     -52.5387      1.00000
     11     -52.5387      1.00000
     12     -52.5386      1.00000
     13     -52.4743      1.00000
     14     -52.4742      1.00000
     15     -52.4742      1.00000
     16     -52.4742      1.00000
     17     -52.4742      1.00000
     18     -52.4742      1.00000
     19     -47.9998      1.00000
     20     -47.9998      1.00000
     21     -47.9998      1.00000
     22     -47.9998      1.00000
     23     -47.9997      1.00000
     24     -47.9997      1.00000
     25     -47.8131      1.00000
     26     -47.8131      1.00000
     27     -47.8130      1.00000
     28     -47.8130      1.00000
     29     -47.8129      1.00000
     30     -47.8129      1.00000
     31     -47.7345      1.00000
     32     -47.7345      1.00000
     33     -47.7345      1.00000
     34     -47.7345      1.00000
     35     -47.7344      1.00000
     36     -47.7344      1.00000
     37     -25.5820      1.00000
     38     -25.5819      1.00000
     39     -25.5232      1.00000
     40     -25.5232      1.00000
     41     -25.5231      1.00000
     42     -25.5230      1.00000
     43     -25.4579      1.00000
     44     -25.4578      1.00000
     45     -25.4578      1.00000
     46     -25.4577      1.00000
     47     -25.4475      1.00000
     48     -25.4475      1.00000
     49     -23.7351      1.00000
     50     -23.7351      1.00000
     51     -23.7349      1.00000
     52     -23.7348      1.00000
     53     -23.7208      1.00000
     54     -23.7205      1.00000
     55     -23.6778      1.00000
     56     -23.6778      1.00000
     57     -23.6775      1.00000
     58     -23.6775      1.00000
     59     -23.6596      1.00000
     60     -23.6593      1.00000
     61     -23.1215      1.00000
     62     -23.1214      1.00000
     63     -23.1214      1.00000
     64     -23.1213      1.00000
     65     -23.1133      1.00000
     66     -23.1131      1.00000
     67     -23.1019      1.00000
     68     -23.1019      1.00000
     69     -23.1018      1.00000
     70     -23.1018      1.00000
     71     -23.0591      1.00000
     72     -23.0590      1.00000
     73     -19.8968      1.00000
     74     -19.8860      1.00000
     75     -19.8859      1.00000
     76     -19.8812      1.00000
     77     -19.8811      1.00000
     78     -19.8779      1.00000
     79     -19.2793      1.00000
     80     -19.2645      1.00000
     81     -19.2645      1.00000
     82     -19.2563      1.00000
     83     -19.2539      1.00000
     84     -19.2538      1.00000
     85     -17.5279      1.00000
     86     -17.4815      1.00000
     87     -17.4814      1.00000
     88     -17.4627      1.00000
     89     -17.4626      1.00000
     90     -17.4605      1.00000
     91     -17.2824      1.00000
     92     -17.2824      1.00000
     93     -17.2771      1.00000
     94     -17.2584      1.00000
     95     -17.2460      1.00000
     96     -17.2460      1.00000
     97     -16.9850      1.00000
     98     -16.9850      1.00000
     99     -16.9841      1.00000
    100     -16.9841      1.00000
    101     -16.9782      1.00000
    102     -16.9753      1.00000
    103     -15.8539      1.00000
    104     -15.8171      1.00000
    105     -15.8171      1.00000
    106     -15.7684      1.00000
    107     -15.7659      1.00000
    108     -15.7659      1.00000
    109     -14.4618      1.00000
    110     -14.4617      1.00000
    111     -14.4324      1.00000
    112     -14.4324      1.00000
    113     -14.4313      1.00000
    114     -14.4286      1.00000
    115     -14.0673      1.00000
    116     -14.0570      1.00000
    117     -14.0570      1.00000
    118     -14.0364      1.00000
    119     -14.0363      1.00000
    120     -13.9913      1.00000
    121     -13.5657      1.00000
    122     -13.4722      1.00000
    123     -13.4722      1.00000
    124     -13.4008      1.00000
    125     -13.4008      1.00000
    126     -13.3373      1.00000
    127     -13.0904      1.00000
    128     -13.0904      1.00000
    129     -13.0789      1.00000
    130     -13.0788      1.00000
    131     -13.0755      1.00000
    132     -13.0732      1.00000
    133     -12.6189      1.00000
    134     -12.5467      1.00000
    135     -12.5466      1.00000
    136     -12.4526      1.00000
    137     -12.4165      1.00000
    138     -12.3770      1.00000
    139     -12.3770      1.00000
    140     -12.2437      1.00000
    141     -12.2437      1.00000
    142     -11.9991      1.00000
    143     -11.9990      1.00000
    144     -11.9577      1.00000
    145     -11.5819      1.00000
    146     -11.5819      1.00000
    147     -11.5361      1.00000
    148     -11.4304      1.00000
    149     -11.3966      1.00000
    150     -11.3965      1.00000
    151     -11.0373      1.00000
    152     -11.0373      1.00000
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    460       2.4555      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7355      1.00000
      2     -52.7354      1.00000
      3     -52.7354      1.00000
      4     -52.7354      1.00000
      5     -52.7354      1.00000
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     10     -52.5387      1.00000
     11     -52.5386      1.00000
     12     -52.5386      1.00000
     13     -52.4742      1.00000
     14     -52.4742      1.00000
     15     -52.4742      1.00000
     16     -52.4742      1.00000
     17     -52.4742      1.00000
     18     -52.4742      1.00000
     19     -47.9999      1.00000
     20     -47.9998      1.00000
     21     -47.9998      1.00000
     22     -47.9998      1.00000
     23     -47.9998      1.00000
     24     -47.9997      1.00000
     25     -47.8131      1.00000
     26     -47.8131      1.00000
     27     -47.8131      1.00000
     28     -47.8130      1.00000
     29     -47.8130      1.00000
     30     -47.8130      1.00000
     31     -47.7346      1.00000
     32     -47.7345      1.00000
     33     -47.7345      1.00000
     34     -47.7345      1.00000
     35     -47.7345      1.00000
     36     -47.7344      1.00000
     37     -25.5820      1.00000
     38     -25.5819      1.00000
     39     -25.5232      1.00000
     40     -25.5232      1.00000
     41     -25.5231      1.00000
     42     -25.5231      1.00000
     43     -25.4579      1.00000
     44     -25.4578      1.00000
     45     -25.4577      1.00000
     46     -25.4577      1.00000
     47     -25.4475      1.00000
     48     -25.4475      1.00000
     49     -23.7351      1.00000
     50     -23.7351      1.00000
     51     -23.7349      1.00000
     52     -23.7348      1.00000
     53     -23.7208      1.00000
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     56     -23.6778      1.00000
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     70     -23.1018      1.00000
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     74     -19.8860      1.00000
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     84     -19.2538      1.00000
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     86     -17.4815      1.00000
     87     -17.4814      1.00000
     88     -17.4627      1.00000
     89     -17.4626      1.00000
     90     -17.4605      1.00000
     91     -17.2824      1.00000
     92     -17.2824      1.00000
     93     -17.2771      1.00000
     94     -17.2584      1.00000
     95     -17.2460      1.00000
     96     -17.2460      1.00000
     97     -16.9850      1.00000
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     99     -16.9841      1.00000
    100     -16.9841      1.00000
    101     -16.9782      1.00000
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    105     -15.8171      1.00000
    106     -15.7684      1.00000
    107     -15.7659      1.00000
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    109     -14.4618      1.00000
    110     -14.4617      1.00000
    111     -14.4324      1.00000
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    113     -14.4313      1.00000
    114     -14.4286      1.00000
    115     -14.0673      1.00000
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    118     -14.0364      1.00000
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    122     -13.4722      1.00000
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    124     -13.4008      1.00000
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    127     -13.0904      1.00000
    128     -13.0904      1.00000
    129     -13.0789      1.00000
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    131     -13.0755      1.00000
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    144     -11.9577      1.00000
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    171     -10.4286      1.00000
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    180     -10.0033      1.00000
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    186      -9.8000      1.00000
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    190      -9.6632      1.00000
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    192      -9.6454      1.00000
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    194      -9.4979      1.00000
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    199      -9.3987      1.00000
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    201      -9.3829      1.00000
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    203      -9.3322      1.00000
    204      -9.3278      1.00000
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    206      -9.3042      1.00000
    207      -9.2910      1.00000
    208      -9.2726      1.00000
    209      -9.2600      1.00000
    210      -9.2600      1.00000
    211      -8.9292      1.00000
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    213      -8.9226      1.00000
    214      -8.8511      1.00000
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    216      -8.7804      1.00000
    217      -8.6335      1.00000
    218      -8.6269      1.00000
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    220      -8.6219      1.00000
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    401      -0.1361      0.00000
    402      -0.1360      0.00000
    403      -0.0220      0.00000
    404      -0.0219      0.00000
    405      -0.0111      0.00000
    406      -0.0110      0.00000
    407       0.0275      0.00000
    408       0.0382      0.00000
    409       0.1520      0.00000
    410       0.1520      0.00000
    411       0.2019      0.00000
    412       0.2147      0.00000
    413       0.2412      0.00000
    414       0.2412      0.00000
    415       0.7098      0.00000
    416       0.7099      0.00000
    417       0.7136      0.00000
    418       0.7791      0.00000
    419       0.7883      0.00000
    420       0.9360      0.00000
    421       0.9360      0.00000
    422       0.9744      0.00000
    423       0.9745      0.00000
    424       0.9761      0.00000
    425       1.1155      0.00000
    426       1.1557      0.00000
    427       1.1557      0.00000
    428       1.1756      0.00000
    429       1.1758      0.00000
    430       1.2496      0.00000
    431       1.2496      0.00000
    432       1.2824      0.00000
    433       1.4330      0.00000
    434       1.4332      0.00000
    435       1.5556      0.00000
    436       1.6339      0.00000
    437       1.6341      0.00000
    438       1.6570      0.00000
    439       1.6573      0.00000
    440       1.7454      0.00000
    441       1.7457      0.00000
    442       1.7507      0.00000
    443       1.8006      0.00000
    444       1.8602      0.00000
    445       1.8603      0.00000
    446       1.9140      0.00000
    447       2.0099      0.00000
    448       2.0110      0.00000
    449       2.0303      0.00000
    450       2.1029      0.00000
    451       2.1052      0.00000
    452       2.1116      0.00000
    453       2.2266      0.00000
    454       2.2307      0.00000
    455       2.2745      0.00000
    456       2.2918      0.00000
    457       2.2979      0.00000
    458       2.3496      0.00000
    459       2.3717      0.00000
    460       2.4035      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7355      1.00000
      2     -52.7354      1.00000
      3     -52.7354      1.00000
      4     -52.7354      1.00000
      5     -52.7354      1.00000
      6     -52.7354      1.00000
      7     -52.5387      1.00000
      8     -52.5387      1.00000
      9     -52.5387      1.00000
     10     -52.5387      1.00000
     11     -52.5386      1.00000
     12     -52.5386      1.00000
     13     -52.4742      1.00000
     14     -52.4742      1.00000
     15     -52.4742      1.00000
     16     -52.4742      1.00000
     17     -52.4742      1.00000
     18     -52.4742      1.00000
     19     -47.9999      1.00000
     20     -47.9998      1.00000
     21     -47.9998      1.00000
     22     -47.9998      1.00000
     23     -47.9998      1.00000
     24     -47.9997      1.00000
     25     -47.8131      1.00000
     26     -47.8131      1.00000
     27     -47.8130      1.00000
     28     -47.8130      1.00000
     29     -47.8130      1.00000
     30     -47.8130      1.00000
     31     -47.7346      1.00000
     32     -47.7345      1.00000
     33     -47.7345      1.00000
     34     -47.7345      1.00000
     35     -47.7345      1.00000
     36     -47.7344      1.00000
     37     -25.5641      1.00000
     38     -25.5641      1.00000
     39     -25.5641      1.00000
     40     -25.5640      1.00000
     41     -25.4916      1.00000
     42     -25.4916      1.00000
     43     -25.4726      1.00000
     44     -25.4726      1.00000
     45     -25.4495      1.00000
     46     -25.4495      1.00000
     47     -25.4495      1.00000
     48     -25.4494      1.00000
     49     -23.7292      1.00000
     50     -23.7292      1.00000
     51     -23.7290      1.00000
     52     -23.7289      1.00000
     53     -23.7155      1.00000
     54     -23.7152      1.00000
     55     -23.7108      1.00000
     56     -23.7105      1.00000
     57     -23.6612      1.00000
     58     -23.6611      1.00000
     59     -23.6609      1.00000
     60     -23.6608      1.00000
     61     -23.1290      1.00000
     62     -23.1289      1.00000
     63     -23.1135      1.00000
     64     -23.1134      1.00000
     65     -23.1132      1.00000
     66     -23.1132      1.00000
     67     -23.1093      1.00000
     68     -23.1092      1.00000
     69     -23.0767      1.00000
     70     -23.0767      1.00000
     71     -23.0766      1.00000
     72     -23.0766      1.00000
     73     -19.8903      1.00000
     74     -19.8902      1.00000
     75     -19.8825      1.00000
     76     -19.8822      1.00000
     77     -19.8821      1.00000
     78     -19.8820      1.00000
     79     -19.2745      1.00000
     80     -19.2745      1.00000
     81     -19.2566      1.00000
     82     -19.2560      1.00000
     83     -19.2552      1.00000
     84     -19.2552      1.00000
     85     -17.5117      1.00000
     86     -17.5116      1.00000
     87     -17.4649      1.00000
     88     -17.4641      1.00000
     89     -17.4623      1.00000
     90     -17.4622      1.00000
     91     -17.2725      1.00000
     92     -17.2725      1.00000
     93     -17.2634      1.00000
     94     -17.2632      1.00000
     95     -17.2614      1.00000
     96     -17.2614      1.00000
     97     -16.9880      1.00000
     98     -16.9870      1.00000
     99     -16.9792      1.00000
    100     -16.9791      1.00000
    101     -16.9781      1.00000
    102     -16.9781      1.00000
    103     -15.8446      1.00000
    104     -15.8446      1.00000
    105     -15.7863      1.00000
    106     -15.7829      1.00000
    107     -15.7653      1.00000
    108     -15.7653      1.00000
    109     -14.4533      1.00000
    110     -14.4501      1.00000
    111     -14.4466      1.00000
    112     -14.4466      1.00000
    113     -14.4278      1.00000
    114     -14.4278      1.00000
    115     -14.0562      1.00000
    116     -14.0506      1.00000
    117     -14.0493      1.00000
    118     -14.0493      1.00000
    119     -14.0171      1.00000
    120     -14.0171      1.00000
    121     -13.5361      1.00000
    122     -13.5361      1.00000
    123     -13.4295      1.00000
    124     -13.4222      1.00000
    125     -13.3615      1.00000
    126     -13.3615      1.00000
    127     -13.0982      1.00000
    128     -13.0921      1.00000
    129     -13.0758      1.00000
    130     -13.0758      1.00000
    131     -13.0723      1.00000
    132     -13.0722      1.00000
    133     -12.6128      1.00000
    134     -12.6127      1.00000
    135     -12.4413      1.00000
    136     -12.4383      1.00000
    137     -12.4100      1.00000
    138     -12.4099      1.00000
    139     -12.3671      1.00000
    140     -12.3671      1.00000
    141     -12.0957      1.00000
    142     -12.0891      1.00000
    143     -11.9694      1.00000
    144     -11.9694      1.00000
    145     -11.5692      1.00000
    146     -11.5691      1.00000
    147     -11.5096      1.00000
    148     -11.5084      1.00000
    149     -11.3851      1.00000
    150     -11.3851      1.00000
    151     -11.0396      1.00000
    152     -11.0002      1.00000
    153     -11.0001      1.00000
    154     -10.9984      1.00000
    155     -10.9275      1.00000
    156     -10.9275      1.00000
    157     -10.7853      1.00000
    158     -10.7542      1.00000
    159     -10.7542      1.00000
    160     -10.7139      1.00000
    161     -10.7123      1.00000
    162     -10.7122      1.00000
    163     -10.6877      1.00000
    164     -10.6877      1.00000
    165     -10.6756      1.00000
    166     -10.6133      1.00000
    167     -10.5895      1.00000
    168     -10.5895      1.00000
    169     -10.4547      1.00000
    170     -10.4186      1.00000
    171     -10.4186      1.00000
    172     -10.4043      1.00000
    173     -10.3399      1.00000
    174     -10.3399      1.00000
    175     -10.1047      1.00000
    176     -10.0875      1.00000
    177     -10.0875      1.00000
    178     -10.0759      1.00000
    179     -10.0364      1.00000
    180     -10.0364      1.00000
    181      -9.9213      1.00000
    182      -9.9150      1.00000
    183      -9.9029      1.00000
    184      -9.9029      1.00000
    185      -9.8545      1.00000
    186      -9.8545      1.00000
    187      -9.7272      1.00000
    188      -9.7272      1.00000
    189      -9.6827      1.00000
    190      -9.6826      1.00000
    191      -9.5934      1.00000
    192      -9.5858      1.00000
    193      -9.5766      1.00000
    194      -9.5766      1.00000
    195      -9.5216      1.00000
    196      -9.5143      1.00000
    197      -9.3965      1.00000
    198      -9.3965      1.00000
    199      -9.3828      1.00000
    200      -9.3728      1.00000
    201      -9.3548      1.00000
    202      -9.3548      1.00000
    203      -9.3318      1.00000
    204      -9.3318      1.00000
    205      -9.3086      1.00000
    206      -9.3011      1.00000
    207      -9.3011      1.00000
    208      -9.2907      1.00000
    209      -9.2790      1.00000
    210      -9.2790      1.00000
    211      -8.7786      1.00000
    212      -8.7764      1.00000
    213      -8.7764      1.00000
    214      -8.7711      1.00000
    215      -8.7626      1.00000
    216      -8.7626      1.00000
    217      -8.7528      1.00000
    218      -8.7528      1.00000
    219      -8.7527      1.00000
    220      -8.7523      1.00000
    221      -8.7032      1.00000
    222      -8.7032      1.00000
    223      -8.5167      1.00000
    224      -8.5166      1.00000
    225      -8.4533      1.00000
    226      -8.4491      1.00000
    227      -8.4491      1.00000
    228      -8.4170      1.00000
    229      -8.3952      1.00000
    230      -8.3952      1.00000
    231      -8.3678      1.00000
    232      -8.3678      1.00000
    233      -8.3594      1.00000
    234      -8.3430      1.00000
    235      -8.1871      1.00000
    236      -8.1745      1.00000
    237      -8.1699      1.00000
    238      -8.1699      1.00000
    239      -8.0797      1.00000
    240      -8.0797      1.00000
    241      -7.5329      1.00000
    242      -7.4911      1.00000
    243      -7.4911      1.00000
    244      -7.4817      1.00000
    245      -7.3984      1.00000
    246      -7.3984      1.00000
    247      -7.3957      1.00000
    248      -7.3876      1.00000
    249      -7.3731      1.00000
    250      -7.3731      1.00000
    251      -7.3341      1.00000
    252      -7.3340      1.00000
    253      -7.2817      1.00000
    254      -7.2817      1.00000
    255      -7.1998      1.00000
    256      -7.1951      1.00000
    257      -7.1724      1.00000
    258      -7.1724      1.00000
    259      -7.1064      1.00000
    260      -7.0616      1.00000
    261      -7.0615      1.00000
    262      -6.9883      1.00000
    263      -6.9649      1.00000
    264      -6.9648      1.00000
    265      -6.9462      1.00000
    266      -6.9462      1.00000
    267      -6.8305      1.00000
    268      -6.7638      1.00000
    269      -6.7607      1.00000
    270      -6.7607      1.00000
    271      -6.7210      1.00000
    272      -6.7210      1.00000
    273      -6.6837      1.00000
    274      -6.6317      1.00000
    275      -6.6238      1.00000
    276      -6.6238      1.00000
    277      -6.5788      1.00000
    278      -6.5787      1.00000
    279      -6.4491      1.00000
    280      -6.4491      1.00000
    281      -6.4452      1.00000
    282      -6.4309      1.00000
    283      -6.3675      1.00000
    284      -6.3675      1.00000
    285      -6.3387      1.00000
    286      -6.3387      1.00000
    287      -6.2734      1.00000
    288      -6.2535      1.00000
    289      -6.1604      1.00000
    290      -6.1280      1.00000
    291      -6.1127      1.00000
    292      -6.1127      1.00000
    293      -6.0999      1.00000
    294      -6.0999      1.00000
    295      -5.9474      1.00000
    296      -5.9282      1.00000
    297      -5.9281      1.00000
    298      -5.9266      1.00000
    299      -5.8993      1.00000
    300      -5.8993      1.00000
    301      -5.7109      1.00000
    302      -5.7109      1.00000
    303      -5.7056      1.00000
    304      -5.7056      1.00000
    305      -5.5331      1.00000
    306      -5.5175      1.00000
    307      -5.4596      1.00000
    308      -5.4595      1.00000
    309      -5.4019      1.00000
    310      -5.4019      1.00000
    311      -5.3887      1.00000
    312      -5.3559      1.00000
    313      -5.2782      1.00000
    314      -5.2747      1.00000
    315      -5.0387      1.00000
    316      -5.0387      1.00000
    317      -5.0094      1.00000
    318      -5.0015      1.00000
    319      -5.0015      1.00000
    320      -4.9429      1.00000
    321      -4.9429      1.00000
    322      -4.9123      1.00000
    323      -4.9122      1.00000
    324      -4.9001      1.00000
    325      -4.9000      1.00000
    326      -4.9000      1.00000
    327      -4.8639      1.00000
    328      -4.8569      1.00000
    329      -4.8353      1.00000
    330      -4.8353      1.00000
    331      -4.7947      1.00000
    332      -4.7946      1.00000
    333      -4.7606      1.00000
    334      -4.6728      1.00000
    335      -4.6728      1.00000
    336      -4.6269      1.00000
    337      -4.6232      1.00000
    338      -4.6062      1.00000
    339      -4.6062      1.00000
    340      -4.5827      1.00000
    341      -4.5827      1.00000
    342      -4.5251      1.00000
    343      -4.5251      1.00000
    344      -4.4855      1.00000
    345      -4.4821      1.00000
    346      -4.2707      1.00000
    347      -4.2707      1.00000
    348      -4.2263      1.00000
    349      -4.0730      1.00000
    350      -4.0730      1.00000
    351      -4.0351      1.00000
    352      -3.9987      1.00000
    353      -3.9987      1.00000
    354      -3.9037      1.00000
    355      -3.7432      1.00000
    356      -3.7314      1.00000
    357      -3.6369      1.00000
    358      -3.6368      1.00000
    359      -3.6090      1.00000
    360      -3.6090      1.00000
    361      -3.4695      1.00000
    362      -3.4695      1.00000
    363      -3.4574      1.00000
    364      -3.3267      1.00000
    365      -3.3096      1.00000
    366      -3.3096      1.00000
    367      -2.7239      1.00000
    368      -2.6840      1.00000
    369      -2.6840      1.00000
    370      -2.6354      1.00000
    371      -2.6206      1.00000
    372      -2.6206      1.00000
    373      -0.9823      0.00000
    374      -0.9822      0.00000
    375      -0.9499      0.00000
    376      -0.9499      0.00000
    377      -0.9288      0.00000
    378      -0.8763      0.00000
    379      -0.8397      0.00000
    380      -0.8397      0.00000
    381      -0.8289      0.00000
    382      -0.8288      0.00000
    383      -0.7921      0.00000
    384      -0.7264      0.00000
    385      -0.5472      0.00000
    386      -0.5256      0.00000
    387      -0.4357      0.00000
    388      -0.4357      0.00000
    389      -0.4074      0.00000
    390      -0.4073      0.00000
    391      -0.3651      0.00000
    392      -0.3471      0.00000
    393      -0.3471      0.00000
    394      -0.3455      0.00000
    395      -0.3076      0.00000
    396      -0.3076      0.00000
    397      -0.2126      0.00000
    398      -0.2126      0.00000
    399      -0.1691      0.00000
    400      -0.1691      0.00000
    401      -0.1682      0.00000
    402      -0.1221      0.00000
    403      -0.0280      0.00000
    404      -0.0240      0.00000
    405       0.0095      0.00000
    406       0.0095      0.00000
    407       0.0232      0.00000
    408       0.0232      0.00000
    409       0.1579      0.00000
    410       0.1759      0.00000
    411       0.1760      0.00000
    412       0.2063      0.00000
    413       0.2341      0.00000
    414       0.2341      0.00000
    415       0.6907      0.00000
    416       0.7253      0.00000
    417       0.7254      0.00000
    418       0.8414      0.00000
    419       0.8414      0.00000
    420       0.8868      0.00000
    421       0.8870      0.00000
    422       0.9122      0.00000
    423       0.9975      0.00000
    424       1.0050      0.00000
    425       1.0050      0.00000
    426       1.1312      0.00000
    427       1.1312      0.00000
    428       1.2037      0.00000
    429       1.2423      0.00000
    430       1.2424      0.00000
    431       1.2536      0.00000
    432       1.2591      0.00000
    433       1.4976      0.00000
    434       1.5441      0.00000
    435       1.5444      0.00000
    436       1.6256      0.00000
    437       1.6258      0.00000
    438       1.6391      0.00000
    439       1.6942      0.00000
    440       1.6942      0.00000
    441       1.6973      0.00000
    442       1.6977      0.00000
    443       1.7675      0.00000
    444       1.7677      0.00000
    445       1.7712      0.00000
    446       1.8987      0.00000
    447       1.8990      0.00000
    448       2.0320      0.00000
    449       2.0531      0.00000
    450       2.0534      0.00000
    451       2.1187      0.00000
    452       2.2713      0.00000
    453       2.2723      0.00000
    454       2.2938      0.00000
    455       2.3467      0.00000
    456       2.3620      0.00000
    457       2.3858      0.00000
    458       2.3924      0.00000
    459       2.4471      0.00000
    460       2.4804      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
-49.813  -0.066  -0.051  11.233   0.024   0.018  -0.024  -0.012
 -0.066 -49.735  -0.027   0.024  11.203   0.010  -0.002  -0.038
 -0.051  -0.027 -49.761   0.018   0.010  11.214  -0.035  -0.002
 11.233   0.024   0.018   4.238  -0.007  -0.005   0.002   0.001
  0.024  11.203   0.010  -0.007   4.246  -0.003  -0.001   0.009
  0.018   0.010  11.214  -0.005  -0.003   4.244   0.012  -0.001
 -0.024  -0.002  -0.035   0.002  -0.001   0.012  -9.422  -0.007
 -0.012  -0.038  -0.002   0.001   0.009  -0.001  -0.007  -9.409
  0.020  -0.017   0.013  -0.005   0.008  -0.002   0.038  -0.029
 -0.002  -0.023  -0.013  -0.001   0.007   0.001  -0.051  -0.029
  0.037  -0.000  -0.021  -0.006  -0.000   0.008  -0.009   0.027
 -0.023  -0.002  -0.035   0.002  -0.001   0.012  -9.819  -0.007
 -0.012  -0.038  -0.002   0.001   0.009  -0.001  -0.007  -9.806
  0.019  -0.017   0.012  -0.005   0.008  -0.002   0.038  -0.029
 -0.002  -0.022  -0.013  -0.001   0.007   0.001  -0.051  -0.028
  0.037  -0.000  -0.020  -0.006  -0.000   0.008  -0.009   0.026
  0.010   0.003   0.006  -0.002  -0.001  -0.001   0.008   0.011
  0.019   0.006   0.012  -0.004  -0.002  -0.002   0.015   0.020
 pseudopotential strength for first ion, spin component:           2
-46.628  -0.085  -0.065   9.778   0.034   0.026  -0.062  -0.035
 -0.085 -46.543  -0.032   0.034   9.744   0.013  -0.010  -0.063
 -0.065  -0.032 -46.573   0.026   0.013   9.757  -0.039  -0.010
  9.778   0.034   0.026   4.736  -0.012  -0.009   0.023   0.013
  0.034   9.744   0.013  -0.012   4.748  -0.005   0.004   0.023
  0.026   0.013   9.757  -0.009  -0.005   4.746   0.014   0.004
 -0.062  -0.010  -0.039   0.023   0.004   0.014  -6.535  -0.023
 -0.035  -0.063  -0.010   0.013   0.023   0.004  -0.023  -6.515
  0.032  -0.000   0.026  -0.012  -0.001  -0.010   0.038  -0.017
 -0.010  -0.026  -0.035   0.004   0.009   0.013  -0.038  -0.035
  0.081  -0.000  -0.010  -0.030  -0.000   0.003   0.009   0.059
 -0.061  -0.010  -0.038   0.022   0.003   0.014  -6.972  -0.022
 -0.034  -0.062  -0.010   0.013   0.023   0.003  -0.022  -6.952
  0.032  -0.000   0.026  -0.012  -0.001  -0.009   0.037  -0.017
 -0.010  -0.025  -0.034   0.003   0.008   0.013  -0.037  -0.035
  0.079  -0.000  -0.009  -0.030  -0.000   0.003   0.009   0.058
  0.022   0.007   0.012  -0.006  -0.002  -0.003   0.013   0.017
  0.043   0.014   0.024  -0.011  -0.005  -0.005   0.025   0.034
 total augmentation occupancy for first ion, spin component:           1
  1.995   0.000   0.000  -0.022   0.001   0.001   0.006   0.006  -0.005  -0.003  -0.009  -0.001  -0.004   0.003   0.003   0.003
  0.000   1.995   0.000   0.001  -0.023   0.000  -0.002   0.007   0.002   0.004   0.000   0.003  -0.003  -0.004  -0.003  -0.000
  0.000   0.000   1.996   0.001   0.000  -0.022   0.007  -0.002  -0.005   0.008   0.006  -0.006   0.003   0.003  -0.005  -0.006
 -0.022   0.001   0.001   0.100  -0.017  -0.015   0.326   0.180  -0.069   0.041  -0.303  -0.293  -0.164   0.061  -0.033   0.278
  0.001  -0.023   0.000  -0.017   0.114  -0.010   0.047   0.142  -0.197  -0.035  -0.001  -0.037  -0.125   0.186   0.036  -0.006
  0.001   0.000  -0.022  -0.015  -0.010   0.120  -0.033   0.042  -0.118   0.224  -0.164   0.040  -0.033   0.108  -0.211   0.146
  0.006  -0.002   0.007   0.326   0.047  -0.033   6.158   1.132   0.930  -2.144  -0.911  -4.468  -1.120  -0.872   2.036   0.912
  0.006   0.007  -0.002   0.180   0.142   0.042   1.132   4.420  -0.436  -0.363  -0.528  -1.120  -2.771   0.448   0.328   0.575
 -0.005   0.002  -0.005  -0.069  -0.197  -0.118   0.930  -0.436   5.714  -2.285   0.601  -0.871   0.447  -3.958   2.191  -0.569
 -0.003   0.004   0.008   0.041  -0.035   0.224  -2.144  -0.363  -2.285   7.389  -0.738   2.036   0.328   2.190  -5.619   0.746
 -0.009   0.000   0.006  -0.303  -0.001  -0.164  -0.911  -0.528   0.601  -0.738   4.720   0.911   0.575  -0.569   0.746  -3.065
 -0.001   0.003  -0.006  -0.293  -0.037   0.040  -4.468  -1.120  -0.871   2.036   0.911   3.915   1.115   0.832  -1.971  -0.926
 -0.004  -0.003   0.003  -0.164  -0.125  -0.033  -1.120  -2.771   0.447   0.328   0.575   1.115   2.240  -0.468  -0.298  -0.630
  0.003  -0.004   0.003   0.061   0.186   0.108  -0.872   0.448  -3.958   2.190  -0.569   0.832  -0.468   3.362  -2.132   0.541
  0.003  -0.003  -0.005  -0.033   0.036  -0.211   2.036   0.328   2.191  -5.619   0.746  -1.971  -0.298  -2.132   5.010  -0.759
  0.003  -0.000  -0.006   0.278  -0.006   0.146   0.912   0.575  -0.569   0.746  -3.065  -0.926  -0.630   0.541  -0.759   2.542
 -0.041  -0.014  -0.027  -0.053  -0.028  -0.031   0.316   0.366   0.065   0.257  -0.216  -0.365  -0.442  -0.018  -0.289   0.245
  0.022   0.007   0.014   0.016   0.007   0.006   0.046   0.055  -0.068  -0.000  -0.027   0.010   0.016   0.037   0.029  -0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.000   0.000  -0.011   0.001   0.001  -0.012  -0.007   0.004  -0.003   0.014   0.010   0.006  -0.004   0.003  -0.012
  0.000  -0.003   0.000   0.001  -0.011   0.000  -0.003  -0.008   0.004  -0.002  -0.000   0.003   0.007  -0.004   0.002  -0.000
  0.000   0.000  -0.003   0.001   0.000  -0.011  -0.002  -0.003   0.004  -0.006   0.003   0.001   0.003  -0.003   0.005  -0.003
 -0.011   0.001   0.001   0.023   0.002   0.002   0.153   0.089  -0.034   0.025  -0.149  -0.086  -0.052   0.020  -0.009   0.081
  0.001  -0.011   0.000   0.002   0.016   0.000   0.036   0.067  -0.083  -0.002  -0.017  -0.019  -0.036   0.043  -0.002   0.013
  0.001   0.000  -0.011   0.002   0.000   0.017  -0.019   0.033  -0.058   0.102  -0.073   0.011  -0.017   0.038  -0.063   0.040
 -0.012  -0.003  -0.002   0.153   0.036  -0.019   4.134   0.468   0.591  -1.227  -0.380  -2.062  -0.350  -0.456   0.936   0.275
 -0.007  -0.008  -0.003   0.089   0.067   0.033   0.468   3.374  -0.188  -0.231  -0.164  -0.349  -1.477   0.130   0.175   0.124
  0.004   0.004   0.004  -0.034  -0.083  -0.058   0.591  -0.188   4.229  -1.216   0.268  -0.457   0.130  -2.120   0.928  -0.199
 -0.003  -0.002  -0.006   0.025  -0.002   0.102  -1.227  -0.231  -1.216   4.927  -0.232   0.937   0.175   0.929  -2.675   0.169
  0.014  -0.000   0.003  -0.149  -0.017  -0.073  -0.380  -0.164   0.268  -0.232   3.518   0.275   0.124  -0.198   0.167  -1.578
  0.010   0.003   0.001  -0.086  -0.019   0.011  -2.062  -0.349  -0.457   0.937   0.275   1.030   0.221   0.321  -0.640  -0.157
  0.006   0.007   0.003  -0.052  -0.036  -0.017  -0.350  -1.477   0.130   0.175   0.124   0.221   0.622  -0.061  -0.122  -0.062
 -0.004  -0.004  -0.003   0.020   0.043   0.038  -0.456   0.130  -2.120   0.929  -0.198   0.321  -0.061   1.055  -0.636   0.134
  0.003   0.002   0.005  -0.009  -0.002  -0.063   0.936   0.175   0.928  -2.675   0.167  -0.640  -0.122  -0.636   1.459  -0.097
 -0.012  -0.000  -0.003   0.081   0.013   0.040   0.275   0.124  -0.199   0.169  -1.578  -0.157  -0.062   0.134  -0.097   0.679
  0.004   0.002   0.002   0.006   0.001   0.003  -0.008  -0.041   0.064  -0.008  -0.017   0.016   0.043  -0.038   0.017   0.005
 -0.001  -0.001  -0.001   0.006   0.002   0.001   0.108   0.135  -0.067   0.054  -0.066  -0.063  -0.078   0.039  -0.032   0.044


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.204   6.187   4.949  11.340
  2        0.204   6.187   4.949  11.340
  3        0.204   6.187   4.949  11.340
  4        0.204   6.187   4.949  11.340
  5        0.204   6.187   4.949  11.340
  6        0.204   6.187   4.949  11.340
  7        0.204   6.187   4.949  11.340
  8        0.204   6.187   4.949  11.340
  9        0.204   6.187   4.949  11.340
 10        0.204   6.187   4.949  11.340
 11        0.204   6.187   4.949  11.340
 12        0.204   6.187   4.949  11.340
 13        0.642   0.048   0.000   0.690
 14        0.642   0.048   0.000   0.690
 15        0.642   0.048   0.000   0.690
 16        0.642   0.048   0.000   0.690
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.690
 19        0.646   0.046   0.000   0.692
 20        0.646   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.646   0.046   0.000   0.692
 23        0.646   0.046   0.000   0.692
 24        0.646   0.046   0.000   0.692
 25        0.641   0.046   0.000   0.687
 26        0.641   0.046   0.000   0.687
 27        0.641   0.046   0.000   0.687
 28        0.641   0.046   0.000   0.687
 29        0.641   0.046   0.000   0.687
 30        0.641   0.046   0.000   0.687
 31        0.642   0.048   0.000   0.690
 32        0.642   0.048   0.000   0.690
 33        0.642   0.048   0.000   0.690
 34        0.642   0.048   0.000   0.690
 35        0.642   0.048   0.000   0.690
 36        0.642   0.048   0.000   0.690
 37        0.646   0.046   0.000   0.692
 38        0.646   0.046   0.000   0.692
 39        0.646   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.641   0.046   0.000   0.687
 44        0.641   0.046   0.000   0.687
 45        0.641   0.046   0.000   0.687
 46        0.641   0.046   0.000   0.687
 47        0.641   0.046   0.000   0.687
 48        0.641   0.046   0.000   0.687
 49        0.853   1.709   0.000   2.562
 50        0.853   1.709   0.000   2.562
 51        0.853   1.709   0.000   2.562
 52        0.853   1.709   0.000   2.562
 53        0.853   1.709   0.000   2.562
 54        0.853   1.709   0.000   2.562
 55        0.858   1.789   0.000   2.648
 56        0.858   1.789   0.000   2.648
 57        0.858   1.789   0.000   2.648
 58        0.858   1.789   0.000   2.648
 59        0.858   1.789   0.000   2.648
 60        0.858   1.789   0.000   2.648
 61        0.872   1.768   0.000   2.640
 62        0.872   1.768   0.000   2.640
 63        0.872   1.768   0.000   2.640
 64        0.872   1.768   0.000   2.640
 65        0.872   1.768   0.000   2.640
 66        0.872   1.768   0.000   2.640
 67        0.860   1.781   0.000   2.641
 68        0.860   1.781   0.000   2.641
 69        0.860   1.781   0.000   2.641
 70        0.860   1.781   0.000   2.641
 71        0.860   1.781   0.000   2.641
 72        0.860   1.781   0.000   2.641
 73        0.871   1.762   0.000   2.633
 74        0.871   1.762   0.000   2.633
 75        0.871   1.762   0.000   2.633
 76        0.871   1.762   0.000   2.633
 77        0.871   1.762   0.000   2.633
 78        0.871   1.762   0.000   2.633
 79        0.870   1.784   0.000   2.655
 80        0.870   1.784   0.000   2.655
 81        0.870   1.784   0.000   2.655
 82        0.870   1.784   0.000   2.655
 83        0.870   1.784   0.000   2.655
 84        0.870   1.784   0.000   2.655
 85        0.861   1.689   0.000   2.550
 86        0.861   1.689   0.000   2.550
 87        0.861   1.689   0.000   2.550
 88        0.861   1.689   0.000   2.550
 89        0.861   1.689   0.000   2.550
 90        0.861   1.689   0.000   2.550
 91        0.853   1.709   0.000   2.562
 92        0.853   1.709   0.000   2.562
 93        0.853   1.709   0.000   2.562
 94        0.853   1.709   0.000   2.562
 95        0.853   1.709   0.000   2.562
 96        0.853   1.709   0.000   2.562
 97        0.858   1.789   0.000   2.648
 98        0.858   1.789   0.000   2.648
 99        0.858   1.789   0.000   2.648
100        0.858   1.789   0.000   2.648
101        0.858   1.789   0.000   2.648
102        0.858   1.789   0.000   2.648
103        0.872   1.768   0.000   2.640
104        0.872   1.768   0.000   2.640
105        0.872   1.768   0.000   2.640
106        0.872   1.768   0.000   2.640
107        0.872   1.768   0.000   2.640
108        0.872   1.768   0.000   2.640
109        0.860   1.781   0.000   2.641
110        0.860   1.781   0.000   2.641
111        0.860   1.781   0.000   2.641
112        0.860   1.781   0.000   2.641
113        0.860   1.781   0.000   2.641
114        0.860   1.781   0.000   2.641
115        0.871   1.762   0.000   2.633
116        0.871   1.762   0.000   2.633
117        0.871   1.762   0.000   2.633
118        0.871   1.762   0.000   2.633
119        0.871   1.762   0.000   2.633
120        0.871   1.762   0.000   2.633
121        0.870   1.784   0.000   2.655
122        0.870   1.784   0.000   2.655
123        0.870   1.784   0.000   2.655
124        0.870   1.784   0.000   2.655
125        0.870   1.784   0.000   2.655
126        0.870   1.784   0.000   2.655
127        0.861   1.689   0.000   2.550
128        0.861   1.689   0.000   2.550
129        0.861   1.689   0.000   2.550
130        0.861   1.689   0.000   2.550
131        0.861   1.689   0.000   2.550
132        0.861   1.689   0.000   2.550
133        1.550   3.573   0.000   5.123
134        1.550   3.573   0.000   5.123
135        1.550   3.573   0.000   5.123
136        1.550   3.573   0.000   5.123
137        1.550   3.573   0.000   5.123
138        1.550   3.573   0.000   5.123
139        1.564   3.598   0.000   5.162
140        1.564   3.598   0.000   5.162
141        1.564   3.598   0.000   5.162
142        1.564   3.598   0.000   5.162
143        1.564   3.598   0.000   5.162
144        1.564   3.598   0.000   5.162
145        1.569   3.573   0.000   5.142
146        1.569   3.573   0.000   5.142
147        1.569   3.573   0.000   5.142
148        1.569   3.573   0.000   5.142
149        1.569   3.573   0.000   5.142
150        1.569   3.573   0.000   5.142
151        1.550   3.573   0.000   5.123
152        1.550   3.573   0.000   5.123
153        1.550   3.573   0.000   5.123
154        1.550   3.573   0.000   5.123
155        1.550   3.573   0.000   5.123
156        1.550   3.573   0.000   5.123
157        1.564   3.598   0.000   5.162
158        1.564   3.598   0.000   5.162
159        1.564   3.598   0.000   5.162
160        1.564   3.598   0.000   5.162
161        1.564   3.598   0.000   5.162
162        1.564   3.598   0.000   5.162
163        1.569   3.573   0.000   5.142
164        1.569   3.573   0.000   5.142
165        1.569   3.573   0.000   5.142
166        1.569   3.573   0.000   5.142
167        1.569   3.573   0.000   5.142
168        1.569   3.573   0.000   5.142
------------------------------------------------
tot      154.354 352.220  59.386 565.960
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.029   0.033   4.323   4.385
  2        0.029   0.033   4.323   4.385
  3       -0.029  -0.033  -4.323  -4.385
  4        0.029   0.033   4.323   4.385
  5        0.029   0.033   4.323   4.385
  6       -0.029  -0.033  -4.323  -4.385
  7       -0.029  -0.033  -4.323  -4.385
  8       -0.029  -0.033  -4.323  -4.385
  9        0.029   0.033   4.323   4.385
 10       -0.029  -0.033  -4.323  -4.385
 11       -0.029  -0.033  -4.323  -4.385
 12        0.029   0.033   4.323   4.385
 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       -0.000   0.000   0.000  -0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000  -0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49       -0.000   0.002   0.000   0.002
 50        0.000  -0.002   0.000  -0.002
 51       -0.000   0.002   0.000   0.002
 52       -0.000   0.002   0.000   0.002
 53        0.000  -0.002   0.000  -0.002
 54       -0.000   0.002   0.000   0.002
 55       -0.000  -0.005   0.000  -0.005
 56       -0.000  -0.005   0.000  -0.005
 57        0.000   0.005   0.000   0.005
 58       -0.000  -0.005   0.000  -0.005
 59       -0.000  -0.005   0.000  -0.005
 60        0.000   0.005   0.000   0.005
 61       -0.000  -0.003   0.000  -0.003
 62        0.000   0.003   0.000   0.003
 63       -0.000  -0.003   0.000  -0.003
 64       -0.000  -0.003   0.000  -0.003
 65        0.000   0.003   0.000   0.003
 66       -0.000  -0.003   0.000  -0.003
 67       -0.000  -0.003   0.000  -0.004
 68       -0.000  -0.003   0.000  -0.004
 69        0.000   0.003   0.000   0.004
 70       -0.000  -0.003   0.000  -0.004
 71       -0.000  -0.003   0.000  -0.004
 72        0.000   0.003   0.000   0.004
 73        0.000   0.003   0.000   0.003
 74       -0.000  -0.003   0.000  -0.003
 75        0.000   0.003   0.000   0.003
 76        0.000   0.003   0.000   0.003
 77       -0.000  -0.003   0.000  -0.003
 78        0.000   0.003   0.000   0.003
 79        0.000  -0.002   0.000  -0.002
 80       -0.000   0.002   0.000   0.002
 81        0.000  -0.002   0.000  -0.002
 82        0.000  -0.002   0.000  -0.002
 83       -0.000   0.002   0.000   0.002
 84        0.000  -0.002   0.000  -0.002
 85       -0.002  -0.009   0.000  -0.011
 86        0.002   0.009   0.000   0.011
 87       -0.002  -0.009   0.000  -0.011
 88       -0.002  -0.009   0.000  -0.011
 89        0.002   0.009   0.000   0.011
 90       -0.002  -0.009   0.000  -0.011
 91        0.000  -0.002   0.000  -0.002
 92       -0.000   0.002   0.000   0.002
 93        0.000  -0.002   0.000  -0.002
 94        0.000  -0.002   0.000  -0.002
 95       -0.000   0.002   0.000   0.002
 96        0.000  -0.002   0.000  -0.002
 97        0.000   0.005   0.000   0.005
 98        0.000   0.005   0.000   0.005
 99       -0.000  -0.005   0.000  -0.005
100        0.000   0.005   0.000   0.005
101        0.000   0.005   0.000   0.005
102       -0.000  -0.005   0.000  -0.005
103        0.000   0.003   0.000   0.003
104       -0.000  -0.003   0.000  -0.003
105        0.000   0.003   0.000   0.003
106        0.000   0.003   0.000   0.003
107       -0.000  -0.003   0.000  -0.003
108        0.000   0.003   0.000   0.003
109        0.000   0.003   0.000   0.004
110        0.000   0.003   0.000   0.004
111       -0.000  -0.003   0.000  -0.004
112        0.000   0.003   0.000   0.004
113        0.000   0.003   0.000   0.004
114       -0.000  -0.003   0.000  -0.004
115       -0.000  -0.003   0.000  -0.003
116        0.000   0.003   0.000   0.003
117       -0.000  -0.003   0.000  -0.003
118       -0.000  -0.003   0.000  -0.003
119        0.000   0.003   0.000   0.003
120       -0.000  -0.003   0.000  -0.003
121       -0.000   0.002   0.000   0.002
122        0.000  -0.002   0.000  -0.002
123       -0.000   0.002   0.000   0.002
124       -0.000   0.002   0.000   0.002
125        0.000  -0.002   0.000  -0.002
126       -0.000   0.002   0.000   0.002
127        0.002   0.009   0.000   0.011
128       -0.002  -0.009   0.000  -0.011
129        0.002   0.009   0.000   0.011
130        0.002   0.009   0.000   0.011
131       -0.002  -0.009   0.000  -0.011
132        0.002   0.009   0.000   0.011
133        0.001   0.002   0.000   0.003
134       -0.001  -0.002   0.000  -0.003
135        0.001   0.002   0.000   0.003
136        0.001   0.002   0.000   0.003
137       -0.001  -0.002   0.000  -0.003
138        0.001   0.002   0.000   0.003
139        0.000   0.012   0.000   0.012
140       -0.000  -0.012   0.000  -0.012
141        0.000   0.012   0.000   0.012
142        0.000   0.012   0.000   0.012
143       -0.000  -0.012   0.000  -0.012
144        0.000   0.012   0.000   0.012
145        0.003   0.023   0.000   0.026
146       -0.003  -0.023   0.000  -0.026
147       -0.003  -0.023   0.000  -0.026
148        0.003   0.023   0.000   0.026
149       -0.003  -0.023   0.000  -0.026
150       -0.003  -0.023   0.000  -0.026
151       -0.001  -0.002   0.000  -0.003
152        0.001   0.002   0.000   0.003
153       -0.001  -0.002   0.000  -0.003
154       -0.001  -0.002   0.000  -0.003
155        0.001   0.002   0.000   0.003
156       -0.001  -0.002   0.000  -0.003
157       -0.000  -0.012   0.000  -0.012
158        0.000   0.012   0.000   0.012
159       -0.000  -0.012   0.000  -0.012
160       -0.000  -0.012   0.000  -0.012
161        0.000   0.012   0.000   0.012
162       -0.000  -0.012   0.000  -0.012
163       -0.003  -0.023   0.000  -0.026
164        0.003   0.023   0.000   0.026
165        0.003   0.023   0.000   0.026
166       -0.003  -0.023   0.000  -0.026
167        0.003   0.023   0.000   0.026
168        0.003   0.023   0.000   0.026
------------------------------------------------
tot        0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.2474: real time    0.2505
    FORNL :  cpu time   35.9760: real time   36.0159
    STRESS:  cpu time   45.8768: real time   45.9516
    FORCOR:  cpu time    1.0170: real time    1.0178
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         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)  -11.73495

 E6    (eV) :    -7.9410
 E8    (eV) :    -3.7940
 % E8        : 32.33
    FORVDW:  cpu time    1.1758: real time    1.1772

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   477.61279   477.61279   477.61279
  Ewald  118345.30870-11941.28651-11942.19276    -0.14006    -0.99634     0.17092
  Hartree127890.22590  6212.60604  6211.76817    -0.12587    -0.88440     0.16621
  E(xc)   -3386.40297 -3408.83839 -3408.83886     0.00007    -0.00058    -0.00005
  Local  ************ -3095.29488 -3093.56114     0.26512     1.86892    -0.33803
  n-local -1763.28921 -1717.98503 -1717.98487    -0.00002     0.00027     0.00009
  augment  1390.47862  1389.81570  1389.81700     0.00006     0.00128     0.00002
  Kinetic 11752.21398 12089.97847 12089.98587    -0.00395     0.01028     0.00218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.18541    -6.57808    -6.57806    -0.00001     0.00003     0.00001
  -------------------------------------------------------------------------------------
  Total       0.25159     0.03011     0.02814    -0.00467    -0.00053     0.00134
  in kB       0.06883     0.00824     0.00770    -0.00128    -0.00014     0.00037
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     5856.54
      direct lattice vectors                 reciprocal lattice vectors
    13.969468249 -0.000012677  0.000018047     0.071584686  0.000000064 -0.000000092
    -0.000019694 22.002216715 -0.000106336     0.000000007  0.045450093  0.026240908
     0.000034369-11.001200450 19.054431033    -0.000000068  0.000000254  0.052481378

  length of vectors
    13.969468249 22.002216715 22.002221555     0.071584686  0.052481389  0.052481378


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.454E+02 -.852E+03 -.354E+02   0.440E+02 0.850E+03 0.349E+02   0.145E+01 0.203E+01 0.605E+00
   -.455E+02 0.395E+03 0.756E+03   0.440E+02 -.395E+03 -.754E+03   0.145E+01 -.494E+00 -.206E+01
   -.455E+02 0.457E+03 -.720E+03   0.440E+02 -.455E+03 0.719E+03   0.145E+01 -.154E+01 0.146E+01
   0.455E+02 -.852E+03 0.354E+02   -.440E+02 0.850E+03 -.348E+02   -.145E+01 0.203E+01 -.606E+00
   0.454E+02 0.395E+03 -.756E+03   -.440E+02 -.395E+03 0.754E+03   -.145E+01 -.493E+00 0.206E+01
   0.455E+02 0.457E+03 0.720E+03   -.440E+02 -.455E+03 -.719E+03   -.145E+01 -.154E+01 -.146E+01
   -.455E+02 -.852E+03 -.354E+02   0.440E+02 0.850E+03 0.348E+02   0.145E+01 0.203E+01 0.604E+00
   -.454E+02 0.395E+03 0.756E+03   0.440E+02 -.395E+03 -.754E+03   0.144E+01 -.494E+00 -.206E+01
   -.455E+02 0.457E+03 -.720E+03   0.440E+02 -.455E+03 0.719E+03   0.145E+01 -.154E+01 0.146E+01
   0.455E+02 -.852E+03 0.354E+02   -.440E+02 0.850E+03 -.348E+02   -.145E+01 0.203E+01 -.604E+00
   0.454E+02 0.395E+03 -.756E+03   -.440E+02 -.395E+03 0.754E+03   -.145E+01 -.493E+00 0.206E+01
   0.455E+02 0.457E+03 0.720E+03   -.440E+02 -.455E+03 -.719E+03   -.145E+01 -.154E+01 -.146E+01
   -.572E+02 0.310E+02 -.468E+02   0.628E+02 -.328E+02 0.474E+02   -.557E+01 0.178E+01 -.533E+00
   -.572E+02 -.561E+02 -.345E+01   0.628E+02 0.574E+02 0.471E+01   -.557E+01 -.135E+01 -.127E+01
   -.572E+02 0.251E+02 0.503E+02   0.628E+02 -.246E+02 -.521E+02   -.557E+01 -.427E+00 0.180E+01
   0.572E+02 0.310E+02 0.468E+02   -.628E+02 -.328E+02 -.474E+02   0.557E+01 0.178E+01 0.533E+00
   0.572E+02 -.561E+02 0.345E+01   -.628E+02 0.574E+02 -.472E+01   0.557E+01 -.135E+01 0.127E+01
   0.572E+02 0.251E+02 -.503E+02   -.628E+02 -.246E+02 0.521E+02   0.557E+01 -.426E+00 -.180E+01
   0.395E+02 -.865E+01 0.670E+02   -.428E+02 0.117E+02 -.706E+02   0.325E+01 -.311E+01 0.360E+01
   0.395E+02 0.623E+02 -.260E+02   -.428E+02 -.670E+02 0.251E+02   0.325E+01 0.467E+01 0.896E+00
   0.395E+02 -.537E+02 -.410E+02   -.428E+02 0.552E+02 0.455E+02   0.325E+01 -.156E+01 -.449E+01
   -.395E+02 -.865E+01 -.670E+02   0.428E+02 0.117E+02 0.706E+02   -.325E+01 -.311E+01 -.360E+01
   -.395E+02 0.623E+02 0.260E+02   0.428E+02 -.670E+02 -.251E+02   -.325E+01 0.467E+01 -.896E+00
   -.395E+02 -.537E+02 0.410E+02   0.428E+02 0.552E+02 -.455E+02   -.325E+01 -.156E+01 0.449E+01
   0.562E+02 -.552E+01 0.768E+02   -.617E+02 0.399E+01 -.776E+02   0.551E+01 0.154E+01 0.854E+00
   0.562E+02 0.693E+02 -.336E+02   -.617E+02 -.692E+02 0.354E+02   0.551E+01 -.294E-01 -.176E+01
   0.562E+02 -.637E+02 -.432E+02   -.617E+02 0.652E+02 0.423E+02   0.551E+01 -.151E+01 0.905E+00
   -.562E+02 -.552E+01 -.768E+02   0.617E+02 0.399E+01 0.776E+02   -.551E+01 0.154E+01 -.854E+00
   -.562E+02 0.693E+02 0.336E+02   0.617E+02 -.692E+02 -.354E+02   -.551E+01 -.299E-01 0.176E+01
   -.562E+02 -.637E+02 0.432E+02   0.617E+02 0.652E+02 -.423E+02   -.551E+01 -.151E+01 -.905E+00
   -.572E+02 0.310E+02 -.468E+02   0.628E+02 -.328E+02 0.474E+02   -.557E+01 0.178E+01 -.533E+00
   -.572E+02 -.561E+02 -.345E+01   0.628E+02 0.574E+02 0.471E+01   -.557E+01 -.135E+01 -.127E+01
   -.572E+02 0.251E+02 0.503E+02   0.628E+02 -.246E+02 -.521E+02   -.557E+01 -.427E+00 0.180E+01
   0.572E+02 0.310E+02 0.468E+02   -.628E+02 -.328E+02 -.474E+02   0.557E+01 0.178E+01 0.533E+00
   0.572E+02 -.561E+02 0.345E+01   -.628E+02 0.574E+02 -.472E+01   0.557E+01 -.135E+01 0.127E+01
   0.572E+02 0.251E+02 -.503E+02   -.628E+02 -.246E+02 0.521E+02   0.557E+01 -.426E+00 -.180E+01
   0.395E+02 -.865E+01 0.670E+02   -.428E+02 0.117E+02 -.706E+02   0.325E+01 -.311E+01 0.360E+01
   0.395E+02 0.623E+02 -.260E+02   -.428E+02 -.670E+02 0.251E+02   0.325E+01 0.467E+01 0.896E+00
   0.395E+02 -.537E+02 -.410E+02   -.428E+02 0.552E+02 0.455E+02   0.325E+01 -.156E+01 -.449E+01
   -.395E+02 -.865E+01 -.670E+02   0.428E+02 0.117E+02 0.706E+02   -.325E+01 -.311E+01 -.360E+01
   -.395E+02 0.623E+02 0.260E+02   0.428E+02 -.670E+02 -.251E+02   -.325E+01 0.467E+01 -.896E+00
   -.395E+02 -.537E+02 0.410E+02   0.428E+02 0.552E+02 -.455E+02   -.325E+01 -.156E+01 0.449E+01
   0.562E+02 -.553E+01 0.768E+02   -.617E+02 0.399E+01 -.776E+02   0.551E+01 0.154E+01 0.854E+00
   0.562E+02 0.693E+02 -.336E+02   -.617E+02 -.692E+02 0.354E+02   0.551E+01 -.293E-01 -.176E+01
   0.562E+02 -.637E+02 -.432E+02   -.617E+02 0.652E+02 0.423E+02   0.551E+01 -.151E+01 0.905E+00
   -.562E+02 -.552E+01 -.768E+02   0.617E+02 0.399E+01 0.776E+02   -.551E+01 0.154E+01 -.854E+00
   -.562E+02 0.693E+02 0.336E+02   0.617E+02 -.692E+02 -.354E+02   -.551E+01 -.298E-01 0.176E+01
   -.562E+02 -.637E+02 0.432E+02   0.617E+02 0.652E+02 -.423E+02   -.551E+01 -.151E+01 -.905E+00
   0.348E-02 -.193E+03 0.221E+03   0.200E+01 0.198E+03 -.224E+03   -.201E+01 -.478E+01 0.260E+01
   0.582E-02 0.288E+03 0.568E+02   0.200E+01 -.293E+03 -.597E+02   -.201E+01 0.464E+01 0.284E+01
   0.711E-02 -.948E+02 -.278E+03   0.200E+01 0.947E+02 0.283E+03   -.201E+01 0.137E+00 -.544E+01
   -.112E-01 -.193E+03 -.221E+03   -.199E+01 0.198E+03 0.224E+03   0.201E+01 -.478E+01 -.260E+01
   -.553E-02 0.288E+03 -.568E+02   -.200E+01 -.293E+03 0.596E+02   0.201E+01 0.464E+01 -.284E+01
   -.422E-02 -.948E+02 0.278E+03   -.200E+01 0.947E+02 -.283E+03   0.201E+01 0.137E+00 0.544E+01
   -.251E+02 -.137E+02 -.226E+03   0.247E+02 0.139E+02 0.227E+03   0.474E+00 -.187E+00 -.948E+00
   -.251E+02 -.189E+03 0.125E+03   0.247E+02 0.190E+03 -.125E+03   0.474E+00 -.728E+00 0.636E+00
   -.251E+02 0.203E+03 0.101E+03   0.247E+02 -.203E+03 -.101E+03   0.474E+00 0.914E+00 0.312E+00
   0.251E+02 -.137E+02 0.226E+03   -.247E+02 0.139E+02 -.227E+03   -.475E+00 -.187E+00 0.948E+00
   0.251E+02 -.189E+03 -.125E+03   -.247E+02 0.190E+03 0.125E+03   -.474E+00 -.727E+00 -.636E+00
   0.251E+02 0.203E+03 -.101E+03   -.247E+02 -.203E+03 0.101E+03   -.474E+00 0.915E+00 -.312E+00
   -.102E+03 0.238E+02 -.160E+03   0.104E+03 -.243E+02 0.161E+03   -.145E+01 0.465E+00 -.780E+00
   -.102E+03 -.150E+03 0.593E+02   0.104E+03 0.151E+03 -.593E+02   -.145E+01 -.909E+00 -.129E-01
   -.102E+03 0.127E+03 0.101E+03   0.104E+03 -.127E+03 -.101E+03   -.145E+01 0.444E+00 0.793E+00
   0.102E+03 0.238E+02 0.160E+03   -.104E+03 -.243E+02 -.161E+03   0.145E+01 0.465E+00 0.781E+00
   0.102E+03 -.150E+03 -.593E+02   -.104E+03 0.151E+03 0.593E+02   0.145E+01 -.909E+00 0.129E-01
   0.102E+03 0.127E+03 -.101E+03   -.104E+03 -.127E+03 0.101E+03   0.145E+01 0.443E+00 -.793E+00
   -.327E+01 -.478E+02 -.820E+02   0.341E+01 0.477E+02 0.823E+02   -.134E+00 0.234E-01 -.329E+00
   -.327E+01 -.471E+02 0.824E+02   0.341E+01 0.474E+02 -.825E+02   -.135E+00 -.296E+00 0.144E+00
   -.327E+01 0.949E+02 -.383E+00   0.341E+01 -.951E+02 0.194E+00   -.134E+00 0.273E+00 0.185E+00
   0.327E+01 -.478E+02 0.820E+02   -.341E+01 0.477E+02 -.823E+02   0.134E+00 0.228E-01 0.328E+00
   0.327E+01 -.471E+02 -.823E+02   -.341E+01 0.474E+02 0.825E+02   0.134E+00 -.296E+00 -.145E+00
   0.327E+01 0.949E+02 0.395E+00   -.341E+01 -.952E+02 -.206E+00   0.135E+00 0.273E+00 -.184E+00
   0.977E+02 -.616E+02 0.189E+03   -.980E+02 0.621E+02 -.190E+03   0.311E+00 -.526E+00 0.608E+00
   0.977E+02 0.195E+03 -.413E+02   -.980E+02 -.196E+03 0.412E+02   0.310E+00 0.789E+00 0.151E+00
   0.977E+02 -.133E+03 -.148E+03   -.980E+02 0.133E+03 0.149E+03   0.311E+00 -.263E+00 -.759E+00
   -.977E+02 -.616E+02 -.189E+03   0.980E+02 0.621E+02 0.190E+03   -.310E+00 -.526E+00 -.608E+00
   -.977E+02 0.195E+03 0.413E+02   0.980E+02 -.196E+03 -.412E+02   -.311E+00 0.789E+00 -.152E+00
   -.977E+02 -.133E+03 0.148E+03   0.980E+02 0.133E+03 -.149E+03   -.310E+00 -.263E+00 0.760E+00
   0.124E+03 -.828E+02 0.229E+03   -.126E+03 0.825E+02 -.230E+03   0.144E+01 0.263E+00 0.365E+00
   0.124E+03 0.240E+03 -.429E+02   -.126E+03 -.240E+03 0.433E+02   0.144E+01 0.185E+00 -.410E+00
   0.124E+03 -.157E+03 -.186E+03   -.126E+03 0.158E+03 0.186E+03   0.144E+01 -.447E+00 0.445E-01
   -.124E+03 -.828E+02 -.229E+03   0.126E+03 0.825E+02 0.230E+03   -.144E+01 0.262E+00 -.365E+00
   -.124E+03 0.240E+03 0.429E+02   0.126E+03 -.240E+03 -.434E+02   -.144E+01 0.185E+00 0.410E+00
   -.124E+03 -.157E+03 0.186E+03   0.126E+03 0.158E+03 -.186E+03   -.144E+01 -.447E+00 -.445E-01
   0.394E+02 0.285E+02 -.317E+03   -.428E+02 -.271E+02 0.322E+03   0.343E+01 -.142E+01 -.515E+01
   0.394E+02 -.289E+03 0.134E+03   -.428E+02 0.292E+03 -.138E+03   0.343E+01 -.375E+01 0.381E+01
   0.394E+02 0.260E+03 0.183E+03   -.428E+02 -.265E+03 -.184E+03   0.343E+01 0.517E+01 0.134E+01
   -.394E+02 0.285E+02 0.317E+03   0.428E+02 -.271E+02 -.322E+03   -.343E+01 -.142E+01 0.515E+01
   -.394E+02 -.289E+03 -.134E+03   0.428E+02 0.292E+03 0.138E+03   -.343E+01 -.375E+01 -.381E+01
   -.394E+02 0.260E+03 -.183E+03   0.428E+02 -.265E+03 0.184E+03   -.343E+01 0.517E+01 -.134E+01
   0.339E-02 -.193E+03 0.221E+03   0.200E+01 0.198E+03 -.224E+03   -.201E+01 -.478E+01 0.260E+01
   0.352E-02 0.288E+03 0.568E+02   0.200E+01 -.293E+03 -.597E+02   -.201E+01 0.464E+01 0.284E+01
   0.841E-02 -.948E+02 -.278E+03   0.200E+01 0.947E+02 0.283E+03   -.201E+01 0.137E+00 -.544E+01
   -.891E-02 -.193E+03 -.221E+03   -.200E+01 0.198E+03 0.224E+03   0.201E+01 -.478E+01 -.260E+01
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 -----------------------------------------------------------------------------------------------
   -.478E-02 0.731E-02 0.560E-02   0.881E-12 -.196E-11 -.682E-12   0.455E-02 -.644E-02 -.282E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.85976      1.10783     12.65618         0.002405      0.001234      0.010420
      1.20324     -0.59443     11.76685         0.004062      0.006387     -0.008619
      3.53149     -0.51350     13.68570         0.004057     -0.011112     -0.003841
      1.12500     12.10892      6.39815        -0.002293      0.002052     -0.010428
      5.78147     10.40664      7.28753        -0.003661      0.008717      0.006565
      3.45326     10.48760      5.36865        -0.004057     -0.010152      0.004284
     12.84447      1.10780     12.65622         0.003512      0.003586      0.009368
      8.18802     -0.59442     11.76687         0.002040      0.005814     -0.006176
     10.51624     -0.51351     13.68571         0.004774     -0.009552     -0.002813
      8.10973     12.10890      6.39813        -0.002466      0.003923     -0.007766
     12.76621     10.40664      7.28751        -0.003101      0.007173      0.008482
     10.43798     10.48758      5.36863        -0.005166     -0.008271      0.003172
      1.50205     -0.06616     17.37356         0.011055      0.005118      0.010553
      3.83031      4.07789     10.42473         0.010584      0.006513     -0.009763
      6.15857     -4.01186     10.31035         0.010455     -0.011880     -0.000746
      5.48268     10.93494      1.68079        -0.010729      0.005193     -0.010584
      3.15449     15.07907      8.62941        -0.010573      0.006534      0.009834
      0.82620      6.98913      8.74394        -0.010864     -0.011597      0.000792
      0.06696      4.84194      8.47779        -0.009255     -0.010820     -0.000088
      2.39526     -6.08010     10.62216        -0.009009      0.005531      0.009423
      4.72348      1.23791     19.00880        -0.009246      0.005426     -0.009324
      6.91778     15.84313     10.57648         0.009077     -0.010894     -0.000122
      4.58951      4.92098      8.43213         0.009220      0.005377     -0.009346
      2.26127     12.23912      0.04555         0.008936      0.005362      0.009585
      6.08292      2.85679      9.61151         0.001587      0.003888      0.005071
      1.42648     -4.10575     11.77450         0.001278      0.002559     -0.005905
      3.75468      1.24871     16.72279         0.001587     -0.006361      0.000765
      0.90182     13.85799      9.44283        -0.001714      0.003926     -0.005299
      5.55831      6.89540      7.27983        -0.001424      0.002335      0.005860
      3.23006     12.24989      2.33157        -0.001599     -0.006485     -0.000772
      8.48678     -0.06616     17.37356         0.010864      0.005149      0.010610
     10.81503      4.07789     10.42476         0.010882      0.006622     -0.009710
     13.14328     -4.01187     10.31036         0.010556     -0.011874     -0.000829
     12.46743     10.93495      1.68081        -0.010716      0.005204     -0.010619
     10.13921     15.07906      8.62942        -0.010861      0.006511      0.009720
      7.81093      6.98913      8.74395        -0.010907     -0.011643      0.000853
      7.05170      4.84191      8.47778        -0.009192     -0.010756     -0.000041
      9.37998     -6.08011     10.62217        -0.009165      0.005412      0.009419
     11.70822      1.23791     19.00882        -0.009167      0.005426     -0.009488
     13.90249     15.84313     10.57648         0.009212     -0.010803     -0.000021
     11.57424      4.92096      8.43214         0.009232      0.005491     -0.009381
      9.24598     12.23912      0.04557         0.008941      0.005407      0.009570
     13.06766      2.85679      9.61154         0.001374      0.003782      0.005042
      8.41119     -4.10577     11.77452         0.001596      0.002636     -0.005964
     10.73942      1.24872     16.72281         0.001554     -0.006336      0.000704
      7.88656     13.85798      9.44284        -0.001409      0.003834     -0.005217
     12.54305      6.89538      7.27984        -0.001715      0.002375      0.005928
     10.21477     12.24990      2.33159        -0.001495     -0.006491     -0.000823
      0.90698      2.32223     10.63465        -0.001485     -0.001539     -0.001208
      3.23521     -2.95232     11.72585        -0.000915     -0.000362      0.001859
      5.56344      0.62994     15.74821        -0.000913      0.001847     -0.000482
      6.07781     13.32338      8.41964         0.001238     -0.001715      0.001186
      3.74953      8.04874      7.32844         0.001190     -0.000628     -0.001681
      1.42132     11.63104      3.30615         0.000873      0.001832      0.000185
      6.92842      0.26148     15.95406         0.009633     -0.002726     -0.002144
      2.27195      2.68474     10.85082         0.009325     -0.000208      0.003048
      4.60019     -2.94635     11.30383         0.009639      0.002679     -0.001323
      0.05634     11.26257      3.10031        -0.010113     -0.002686      0.001451
      4.71284     13.68587      8.20345        -0.009991      0.000157     -0.003182
      2.38456      8.05469      7.75046        -0.009863      0.003028      0.001509
      0.46608      0.25270     17.26049         0.012329     -0.000837      0.001334
      2.79432      3.82053     10.20516         0.013082      0.001199      0.000051
      5.12258     -4.07339     10.64302         0.013093      0.000035     -0.000961
      6.51866     11.25380      1.79386        -0.012567     -0.000654     -0.000452
      4.19047     14.82171      8.84903        -0.012876      0.000952     -0.000083
      1.86218      6.92766      8.41127        -0.013002     -0.000892      0.001018
      6.69193      0.59482     18.37715         0.005530      0.001351     -0.004817
      2.03545      4.61646      9.35050         0.004572     -0.004410      0.001054
      4.36373     -5.21152     10.38104         0.004962      0.003521      0.003524
      0.29280     11.59603      0.67723        -0.005517      0.000937      0.004147
      4.94933     15.61766      9.70369        -0.005426     -0.004769     -0.001560
      2.62103      5.78953      8.67323        -0.004393      0.002854     -0.003110
      0.68486      4.25040      9.15578         0.001795      0.001823      0.000083
      3.01316     -5.19716     10.79544         0.001123     -0.000980     -0.001714
      5.34137      0.94652     18.15751         0.001116     -0.000915      0.001607
      6.29989     15.25160      9.89846        -0.000994      0.001935      0.000162
      3.97162      5.80392      8.25886        -0.001527     -0.001120      0.001398
      1.64337     11.94771      0.89684        -0.000844     -0.000863     -0.001035
      0.13805      3.14058      9.77854         0.003278      0.002360      0.009389
      2.46632     -4.10293     11.44518         0.003183      0.006937     -0.006411
      4.79454      0.96214     16.88501         0.002731     -0.009094     -0.003205
      6.84672     14.14178      9.27573        -0.003063      0.001535     -0.009551
      4.51845      6.89814      7.60910        -0.003321      0.007399      0.006588
      2.19021     11.96328      2.16935        -0.002991     -0.009036      0.002753
      0.84999     -0.12654     14.86105         0.000959      0.002727      0.003917
      3.17824      1.93224     11.73339         0.000763      0.001180     -0.003647
      5.50650     -1.80578     11.51428         0.000568     -0.004330     -0.000125
      6.13473     10.87453      4.19329        -0.000047      0.001995     -0.003165
      3.80652     12.93331      7.32094        -0.000433      0.001951      0.003796
      1.47826      9.19527      7.54006        -0.000692     -0.003953     -0.000578
      7.89171      2.32223     10.63465        -0.001401     -0.001245     -0.001295
     10.21993     -2.95233     11.72587        -0.000820     -0.000644      0.001677
     12.54818      0.62994     15.74823        -0.000753      0.001679     -0.000857
     13.06253     13.32338      8.41964         0.001603     -0.001663      0.001418
     10.73427      8.04873      7.32844         0.000932     -0.000587     -0.001524
      8.40604     11.63102      3.30615         0.000697      0.001777      0.000556
     13.91316      0.26147     15.95407         0.009524     -0.002618     -0.002084
      9.25667      2.68474     10.85083         0.009977      0.000045      0.002979
     11.58491     -2.94636     11.30384         0.009794      0.003016     -0.001254
      7.04106     11.26255      3.10031        -0.010011     -0.002492      0.001624
     11.69756     13.68586      8.20346        -0.010168     -0.000029     -0.003499
      9.36930      8.05468      7.75047        -0.009947      0.002932      0.001580
      7.45080      0.25269     17.26050         0.012709     -0.000826      0.001043
      9.77905      3.82054     10.20518         0.012695      0.000736      0.000159
     12.10729     -4.07339     10.64302         0.012835     -0.000563     -0.000992
     13.50341     11.25381      1.79388        -0.012419     -0.000585     -0.000665
     11.17518     14.82169      8.84903        -0.012264      0.001564      0.000612
      8.84691      6.92765      8.41129        -0.012468     -0.000631      0.000759
     13.67668      0.59481     18.37717         0.005024      0.001661     -0.005299
      9.02019      4.61646      9.35051         0.004361     -0.004611      0.001206
     11.34843     -5.21153     10.38105         0.005696      0.003769      0.003362
      7.27751     11.59601      0.67723        -0.004931      0.001174      0.004387
     11.93404     15.61765      9.70370        -0.005495     -0.004955     -0.001779
      9.60577      5.78952      8.67325        -0.004505      0.003375     -0.003473
      7.66960      4.25039      9.15579         0.001766      0.002166     -0.000360
      9.99787     -5.19717     10.79545         0.001155     -0.000785     -0.001599
     12.32611      0.94653     18.15752         0.001655     -0.001201      0.002036
     13.28461     15.25160      9.89846        -0.001487      0.001919      0.000099
     10.95636      5.80391      8.25887        -0.001830     -0.001223      0.001596
      8.62808     11.94771      0.89686        -0.000945     -0.000992     -0.001574
      7.12278      3.14058      9.77854         0.003100      0.002031      0.009449
      9.45104     -4.10294     11.44520         0.002715      0.006918     -0.006398
     11.77928      0.96215     16.88502         0.002758     -0.009105     -0.002952
     13.83144     14.14178      9.27573        -0.002757      0.001540     -0.009441
     11.50318      6.89813      7.60911        -0.002591      0.007395      0.006332
      9.17493     11.96327      2.16936        -0.003112     -0.008917      0.002824
      7.83473     -0.12654     14.86107         0.000711      0.002759      0.003176
     10.16297      1.93223     11.73339         0.000803      0.001866     -0.003761
     12.49123     -1.80579     11.51429         0.000446     -0.004369     -0.000084
     13.11948     10.87451      4.19330         0.000388      0.002606     -0.003319
     10.79124     12.93330      7.32094        -0.000549      0.002462      0.004201
      8.46300      9.19526      7.54007        -0.000563     -0.003954     -0.000749
      0.32130      1.24564     11.18768        -0.000049      0.002300      0.008677
      2.64953     -1.93510     12.38171        -0.000033      0.006353     -0.006261
      4.97778      0.68935     14.53934        -0.000024     -0.008634     -0.002384
      6.66346     12.24674      7.86667         0.000211      0.002463     -0.008658
      4.33519      9.06599      6.67263         0.000438      0.006428      0.006165
      2.00700     11.69043      4.51501        -0.000045     -0.008511      0.002593
      0.41257     -0.06195     13.64276        -0.003964      0.001144      0.000132
      2.74081      0.84490     12.28668        -0.003707      0.000330     -0.001736
      5.06906     -0.78298     12.17931        -0.003869     -0.000745      0.001242
      6.57216     10.93906      5.41159         0.003930      0.001646     -0.000603
      4.24394     11.84594      6.76773         0.003730     -0.000314      0.001387
      1.91570     10.21808      6.87503         0.003690     -0.000964     -0.000967
      4.37135      2.33893     11.93464        -0.001523      0.004387     -0.026394
      6.69960     -1.83480     11.06142        -0.001553     -0.025105      0.009588
      2.04311     -0.50418     15.11260        -0.002222      0.020622      0.017142
      2.61342     13.34000      7.11964         0.001570      0.004617      0.026617
      0.28515      9.16625      7.99290         0.001817     -0.025290     -0.009464
      4.94163     10.49685      3.94174         0.001826      0.020920     -0.017374
      7.30604      1.24565     11.18768        -0.000189      0.001784      0.008682
      9.63425     -1.93512     12.38173         0.000107      0.006629     -0.005965
     11.96253      0.68934     14.53935        -0.000365     -0.008659     -0.002180
     13.64820     12.24675      7.86667        -0.000094      0.002350     -0.008663
     11.31993      9.06598      6.67263         0.000339      0.006477      0.006040
      8.99171     11.69040      4.51502         0.000007     -0.008475      0.002369
      7.39731     -0.06195     13.64277        -0.003805      0.001167      0.000720
      9.72554      0.84490     12.28668        -0.003793     -0.000171     -0.001517
     12.05378     -0.78299     12.17932        -0.003765     -0.000882      0.001119
     13.55693     10.93905      5.41159         0.003668      0.001433     -0.000379
     11.22868     11.84595      6.76773         0.003654     -0.000883      0.000975
      8.90043     10.21806      6.87501         0.003552     -0.001157     -0.000852
     11.35608      2.33892     11.93465        -0.001600      0.004375     -0.026525
     13.68434     -1.83480     11.06144        -0.002399     -0.025440      0.009574
      9.02785     -0.50418     15.11261        -0.002085      0.020617      0.017181
      9.59813     13.33999      7.11966         0.001987      0.004194      0.026538
      7.26990      9.16624      7.99293         0.001671     -0.025134     -0.009413
     11.92638     10.49685      3.94175         0.001489      0.020749     -0.017482
 -----------------------------------------------------------------------------------
    total drift:                               -0.000232      0.000874      0.002775


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1266.21331467 eV

  energy  without entropy=    -1266.21331467  energy(sigma->0) =    -1266.21331467
 


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


    POTLOK:  cpu time    1.0008: real time    1.0020


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


 stress matrix after NEB project (eV)
      0.25159     -0.00467      0.00134
     -0.00467      0.03011     -0.00053
      0.00134     -0.00053      0.02814
  FORCES: max atom, RMS     0.027288    0.011626
  FORCE total and by dimension    0.150686    0.026617
  Stress total and by dimension    0.255031    0.251585
 writing wavefunctions
     LOOP+:  cpu time  250.5689: real time  251.0527
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.204   6.187   4.949  11.340
  2        0.204   6.187   4.949  11.340
  3        0.204   6.187   4.949  11.340
  4        0.204   6.187   4.949  11.340
  5        0.204   6.187   4.949  11.340
  6        0.204   6.187   4.949  11.340
  7        0.204   6.187   4.949  11.340
  8        0.204   6.187   4.949  11.340
  9        0.204   6.187   4.949  11.340
 10        0.204   6.187   4.949  11.340
 11        0.204   6.187   4.949  11.340
 12        0.204   6.187   4.949  11.340
 13        0.642   0.048   0.000   0.690
 14        0.642   0.048   0.000   0.690
 15        0.642   0.048   0.000   0.690
 16        0.642   0.048   0.000   0.690
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.690
 19        0.646   0.046   0.000   0.692
 20        0.646   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.646   0.046   0.000   0.692
 23        0.646   0.046   0.000   0.692
 24        0.646   0.046   0.000   0.692
 25        0.641   0.046   0.000   0.687
 26        0.641   0.046   0.000   0.687
 27        0.641   0.046   0.000   0.687
 28        0.641   0.046   0.000   0.687
 29        0.641   0.046   0.000   0.687
 30        0.641   0.046   0.000   0.687
 31        0.642   0.048   0.000   0.690
 32        0.642   0.048   0.000   0.690
 33        0.642   0.048   0.000   0.690
 34        0.642   0.048   0.000   0.690
 35        0.642   0.048   0.000   0.690
 36        0.642   0.048   0.000   0.690
 37        0.646   0.046   0.000   0.692
 38        0.646   0.046   0.000   0.692
 39        0.646   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.641   0.046   0.000   0.687
 44        0.641   0.046   0.000   0.687
 45        0.641   0.046   0.000   0.687
 46        0.641   0.046   0.000   0.687
 47        0.641   0.046   0.000   0.687
 48        0.641   0.046   0.000   0.687
 49        0.853   1.709   0.000   2.562
 50        0.853   1.709   0.000   2.562
 51        0.853   1.709   0.000   2.562
 52        0.853   1.709   0.000   2.562
 53        0.853   1.709   0.000   2.562
 54        0.853   1.709   0.000   2.562
 55        0.858   1.789   0.000   2.648
 56        0.858   1.789   0.000   2.648
 57        0.858   1.789   0.000   2.648
 58        0.858   1.789   0.000   2.648
 59        0.858   1.789   0.000   2.648
 60        0.858   1.789   0.000   2.648
 61        0.872   1.768   0.000   2.640
 62        0.872   1.768   0.000   2.640
 63        0.872   1.768   0.000   2.640
 64        0.872   1.768   0.000   2.640
 65        0.872   1.768   0.000   2.640
 66        0.872   1.768   0.000   2.640
 67        0.860   1.781   0.000   2.641
 68        0.860   1.781   0.000   2.641
 69        0.860   1.781   0.000   2.641
 70        0.860   1.781   0.000   2.641
 71        0.860   1.781   0.000   2.641
 72        0.860   1.781   0.000   2.641
 73        0.871   1.762   0.000   2.633
 74        0.871   1.762   0.000   2.633
 75        0.871   1.762   0.000   2.633
 76        0.871   1.762   0.000   2.633
 77        0.871   1.762   0.000   2.633
 78        0.871   1.762   0.000   2.633
 79        0.870   1.784   0.000   2.655
 80        0.870   1.784   0.000   2.655
 81        0.870   1.784   0.000   2.655
 82        0.870   1.784   0.000   2.655
 83        0.870   1.784   0.000   2.655
 84        0.870   1.784   0.000   2.655
 85        0.861   1.689   0.000   2.550
 86        0.861   1.689   0.000   2.550
 87        0.861   1.689   0.000   2.550
 88        0.861   1.689   0.000   2.550
 89        0.861   1.689   0.000   2.550
 90        0.861   1.689   0.000   2.550
 91        0.853   1.709   0.000   2.562
 92        0.853   1.709   0.000   2.562
 93        0.853   1.709   0.000   2.562
 94        0.853   1.709   0.000   2.562
 95        0.853   1.709   0.000   2.562
 96        0.853   1.709   0.000   2.562
 97        0.858   1.789   0.000   2.648
 98        0.858   1.789   0.000   2.648
 99        0.858   1.789   0.000   2.648
100        0.858   1.789   0.000   2.648
101        0.858   1.789   0.000   2.648
102        0.858   1.789   0.000   2.648
103        0.872   1.768   0.000   2.640
104        0.872   1.768   0.000   2.640
105        0.872   1.768   0.000   2.640
106        0.872   1.768   0.000   2.640
107        0.872   1.768   0.000   2.640
108        0.872   1.768   0.000   2.640
109        0.860   1.781   0.000   2.641
110        0.860   1.781   0.000   2.641
111        0.860   1.781   0.000   2.641
112        0.860   1.781   0.000   2.641
113        0.860   1.781   0.000   2.641
114        0.860   1.781   0.000   2.641
115        0.871   1.762   0.000   2.633
116        0.871   1.762   0.000   2.633
117        0.871   1.762   0.000   2.633
118        0.871   1.762   0.000   2.633
119        0.871   1.762   0.000   2.633
120        0.871   1.762   0.000   2.633
121        0.870   1.784   0.000   2.655
122        0.870   1.784   0.000   2.655
123        0.870   1.784   0.000   2.655
124        0.870   1.784   0.000   2.655
125        0.870   1.784   0.000   2.655
126        0.870   1.784   0.000   2.655
127        0.861   1.689   0.000   2.550
128        0.861   1.689   0.000   2.550
129        0.861   1.689   0.000   2.550
130        0.861   1.689   0.000   2.550
131        0.861   1.689   0.000   2.550
132        0.861   1.689   0.000   2.550
133        1.550   3.573   0.000   5.123
134        1.550   3.573   0.000   5.123
135        1.550   3.573   0.000   5.123
136        1.550   3.573   0.000   5.123
137        1.550   3.573   0.000   5.123
138        1.550   3.573   0.000   5.123
139        1.564   3.598   0.000   5.162
140        1.564   3.598   0.000   5.162
141        1.564   3.598   0.000   5.162
142        1.564   3.598   0.000   5.162
143        1.564   3.598   0.000   5.162
144        1.564   3.598   0.000   5.162
145        1.569   3.573   0.000   5.142
146        1.569   3.573   0.000   5.142
147        1.569   3.573   0.000   5.142
148        1.569   3.573   0.000   5.142
149        1.569   3.573   0.000   5.142
150        1.569   3.573   0.000   5.142
151        1.550   3.573   0.000   5.123
152        1.550   3.573   0.000   5.123
153        1.550   3.573   0.000   5.123
154        1.550   3.573   0.000   5.123
155        1.550   3.573   0.000   5.123
156        1.550   3.573   0.000   5.123
157        1.564   3.598   0.000   5.162
158        1.564   3.598   0.000   5.162
159        1.564   3.598   0.000   5.162
160        1.564   3.598   0.000   5.162
161        1.564   3.598   0.000   5.162
162        1.564   3.598   0.000   5.162
163        1.569   3.573   0.000   5.142
164        1.569   3.573   0.000   5.142
165        1.569   3.573   0.000   5.142
166        1.569   3.573   0.000   5.142
167        1.569   3.573   0.000   5.142
168        1.569   3.573   0.000   5.142
------------------------------------------------
tot      154.354 352.220  59.386 565.960
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.029   0.033   4.323   4.385
  2        0.029   0.033   4.323   4.385
  3       -0.029  -0.033  -4.323  -4.385
  4        0.029   0.033   4.323   4.385
  5        0.029   0.033   4.323   4.385
  6       -0.029  -0.033  -4.323  -4.385
  7       -0.029  -0.033  -4.323  -4.385
  8       -0.029  -0.033  -4.323  -4.385
  9        0.029   0.033   4.323   4.385
 10       -0.029  -0.033  -4.323  -4.385
 11       -0.029  -0.033  -4.323  -4.385
 12        0.029   0.033   4.323   4.385
 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       -0.000   0.000   0.000  -0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000  -0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49       -0.000   0.002   0.000   0.002
 50        0.000  -0.002   0.000  -0.002
 51       -0.000   0.002   0.000   0.002
 52       -0.000   0.002   0.000   0.002
 53        0.000  -0.002   0.000  -0.002
 54       -0.000   0.002   0.000   0.002
 55       -0.000  -0.005   0.000  -0.005
 56       -0.000  -0.005   0.000  -0.005
 57        0.000   0.005   0.000   0.005
 58       -0.000  -0.005   0.000  -0.005
 59       -0.000  -0.005   0.000  -0.005
 60        0.000   0.005   0.000   0.005
 61       -0.000  -0.003   0.000  -0.003
 62        0.000   0.003   0.000   0.003
 63       -0.000  -0.003   0.000  -0.003
 64       -0.000  -0.003   0.000  -0.003
 65        0.000   0.003   0.000   0.003
 66       -0.000  -0.003   0.000  -0.003
 67       -0.000  -0.003   0.000  -0.004
 68       -0.000  -0.003   0.000  -0.004
 69        0.000   0.003   0.000   0.004
 70       -0.000  -0.003   0.000  -0.004
 71       -0.000  -0.003   0.000  -0.004
 72        0.000   0.003   0.000   0.004
 73        0.000   0.003   0.000   0.003
 74       -0.000  -0.003   0.000  -0.003
 75        0.000   0.003   0.000   0.003
 76        0.000   0.003   0.000   0.003
 77       -0.000  -0.003   0.000  -0.003
 78        0.000   0.003   0.000   0.003
 79        0.000  -0.002   0.000  -0.002
 80       -0.000   0.002   0.000   0.002
 81        0.000  -0.002   0.000  -0.002
 82        0.000  -0.002   0.000  -0.002
 83       -0.000   0.002   0.000   0.002
 84        0.000  -0.002   0.000  -0.002
 85       -0.002  -0.009   0.000  -0.011
 86        0.002   0.009   0.000   0.011
 87       -0.002  -0.009   0.000  -0.011
 88       -0.002  -0.009   0.000  -0.011
 89        0.002   0.009   0.000   0.011
 90       -0.002  -0.009   0.000  -0.011
 91        0.000  -0.002   0.000  -0.002
 92       -0.000   0.002   0.000   0.002
 93        0.000  -0.002   0.000  -0.002
 94        0.000  -0.002   0.000  -0.002
 95       -0.000   0.002   0.000   0.002
 96        0.000  -0.002   0.000  -0.002
 97        0.000   0.005   0.000   0.005
 98        0.000   0.005   0.000   0.005
 99       -0.000  -0.005   0.000  -0.005
100        0.000   0.005   0.000   0.005
101        0.000   0.005   0.000   0.005
102       -0.000  -0.005   0.000  -0.005
103        0.000   0.003   0.000   0.003
104       -0.000  -0.003   0.000  -0.003
105        0.000   0.003   0.000   0.003
106        0.000   0.003   0.000   0.003
107       -0.000  -0.003   0.000  -0.003
108        0.000   0.003   0.000   0.003
109        0.000   0.003   0.000   0.004
110        0.000   0.003   0.000   0.004
111       -0.000  -0.003   0.000  -0.004
112        0.000   0.003   0.000   0.004
113        0.000   0.003   0.000   0.004
114       -0.000  -0.003   0.000  -0.004
115       -0.000  -0.003   0.000  -0.003
116        0.000   0.003   0.000   0.003
117       -0.000  -0.003   0.000  -0.003
118       -0.000  -0.003   0.000  -0.003
119        0.000   0.003   0.000   0.003
120       -0.000  -0.003   0.000  -0.003
121       -0.000   0.002   0.000   0.002
122        0.000  -0.002   0.000  -0.002
123       -0.000   0.002   0.000   0.002
124       -0.000   0.002   0.000   0.002
125        0.000  -0.002   0.000  -0.002
126       -0.000   0.002   0.000   0.002
127        0.002   0.009   0.000   0.011
128       -0.002  -0.009   0.000  -0.011
129        0.002   0.009   0.000   0.011
130        0.002   0.009   0.000   0.011
131       -0.002  -0.009   0.000  -0.011
132        0.002   0.009   0.000   0.011
133        0.001   0.002   0.000   0.003
134       -0.001  -0.002   0.000  -0.003
135        0.001   0.002   0.000   0.003
136        0.001   0.002   0.000   0.003
137       -0.001  -0.002   0.000  -0.003
138        0.001   0.002   0.000   0.003
139        0.000   0.012   0.000   0.012
140       -0.000  -0.012   0.000  -0.012
141        0.000   0.012   0.000   0.012
142        0.000   0.012   0.000   0.012
143       -0.000  -0.012   0.000  -0.012
144        0.000   0.012   0.000   0.012
145        0.003   0.023   0.000   0.026
146       -0.003  -0.023   0.000  -0.026
147       -0.003  -0.023   0.000  -0.026
148        0.003   0.023   0.000   0.026
149       -0.003  -0.023   0.000  -0.026
150       -0.003  -0.023   0.000  -0.026
151       -0.001  -0.002   0.000  -0.003
152        0.001   0.002   0.000   0.003
153       -0.001  -0.002   0.000  -0.003
154       -0.001  -0.002   0.000  -0.003
155        0.001   0.002   0.000   0.003
156       -0.001  -0.002   0.000  -0.003
157       -0.000  -0.012   0.000  -0.012
158        0.000   0.012   0.000   0.012
159       -0.000  -0.012   0.000  -0.012
160       -0.000  -0.012   0.000  -0.012
161        0.000   0.012   0.000   0.012
162       -0.000  -0.012   0.000  -0.012
163       -0.003  -0.023   0.000  -0.026
164        0.003   0.023   0.000   0.026
165        0.003   0.023   0.000   0.026
166       -0.003  -0.023   0.000  -0.026
167        0.003   0.023   0.000   0.026
168        0.003   0.023   0.000   0.026
------------------------------------------------
tot        0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP on root node   309228. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      60595. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        528. kBytes
   wavefun   :     140691. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      410.957
                            User time (sec):      405.597
                          System time (sec):        5.360
                         Elapsed time (sec):      413.969
  
                   Maximum memory used (kb):      562860.
                   Average memory used (kb):           0.
  
                          Minor page faults:       124922
                          Major page faults:            8
                 Voluntary context switches:         6965
