 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.04  00:58:05
 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  0.425  0.395  0.669- 169 1.63 145 1.96 135 2.02 151 2.03 157 2.20 141 2.25   8 3.11   3 3.14

   2  0.085  0.281  0.618- 134 2.05 164 2.06 139 2.09 133 2.11 140 2.20   7 3.02   3 3.04
   3  0.255  0.336  0.718- 135 2.06 147 2.07 134 2.09 140 2.10 141 2.17   2 3.04   1 3.14
   4  0.080  0.718  0.336- 154 2.06 148 2.07 144 2.11 138 2.12 160 2.18   6 3.01  11 3.03
   5  0.413  0.665  0.383- 167 2.06 137 2.07 142 2.11 136 2.12 143 2.17  10 3.01   6 3.01
   6  0.247  0.618  0.283- 150 2.07 138 2.07 143 2.11 137 2.12 144 2.17   5 3.01   4 3.01
   7  0.919  0.382  0.664- 163 2.07 133 2.08 159 2.11 153 2.11 139 2.19   9 3.01   2 3.02
   8  0.586  0.282  0.616- 146 2.03 152 2.08 157 2.09 158 2.13 151 2.14   9 3.03   1 3.11
   9  0.753  0.335  0.718- 165 2.05 153 2.07 158 2.11 152 2.12 159 2.16   7 3.01   8 3.03
  10  0.580  0.718  0.335- 166 2.06 136 2.07 162 2.11 156 2.13 142 2.17   5 3.01  12 3.02
  11  0.913  0.664  0.383- 149 2.06 155 2.07 160 2.11 154 2.12 161 2.17   4 3.03  12 3.03
  12  0.746  0.617  0.281- 168 2.06 156 2.07 161 2.11 155 2.13 162 2.17  10 3.02  11 3.03
  13  0.109  0.454  0.912-  61 1.09
  14  0.278  0.455  0.544-  62 1.09
  15  0.443  0.091  0.542-  63 1.09
  16  0.390  0.541  0.087-  64 1.09
  17  0.226  0.914  0.454-  65 1.09
  18  0.059  0.546  0.459-  66 1.09
  19  0.005  0.444  0.448-  73 1.09
  20  0.173  0.004  0.557-  74 1.09
  21  0.335  0.553  0.994-  75 1.09
  22  0.497  0.998  0.554-  76 1.09
  23  0.330  0.445  0.443-  77 1.09
  24  0.162  0.557  0.003-  78 1.09
  25  0.432  0.383  0.505- 121 1.09
  26  0.104  0.124  0.618-  80 1.09
  27  0.269  0.495  0.873-  81 1.09
  28  0.064  0.877  0.495- 124 1.09
  29  0.398  0.506  0.383-  83 1.09
  30  0.231  0.618  0.123-  84 1.09
  31  0.607  0.454  0.910- 103 1.09
  32  0.772  0.457  0.546- 104 1.09
  33  0.940  0.087  0.542- 105 1.09
  34  0.892  0.541  0.088- 106 1.09
  35  0.724  0.912  0.454- 107 1.09
  36  0.557  0.546  0.458- 108 1.09
  37  0.503  0.442  0.445- 115 1.09
  38  0.670  0.002  0.557- 116 1.09
  39  0.838  0.554  0.997- 117 1.09
  40  0.995  0.997  0.555- 118 1.09
  41  0.828  0.445  0.443- 119 1.09
  42  0.660  0.557  0.001- 120 1.09
  43  0.937  0.383  0.507-  79 1.09
  44  0.601  0.122  0.617- 122 1.09
  45  0.769  0.494  0.877- 123 1.09
  46  0.565  0.878  0.495-  82 1.09
  47  0.897  0.505  0.383- 125 1.09
  48  0.730  0.616  0.121- 126 1.09
  49  0.068  0.383  0.558- 133 1.34  79 1.41  56 1.43
  50  0.233  0.175  0.616- 134 1.35  80 1.41  57 1.42
  51  0.400  0.443  0.823- 135 1.36  81 1.41  55 1.42
  52  0.435  0.827  0.442- 136 1.35  82 1.41  59 1.43
  53  0.268  0.559  0.385- 137 1.34  83 1.41  60 1.43
  54  0.101  0.615  0.174- 138 1.35  84 1.41  58 1.43
  55  0.497  0.432  0.835- 103 1.41  51 1.42 127 1.47
  56  0.167  0.403  0.567-  62 1.41  49 1.43  86 1.48
  57  0.331  0.166  0.594-  63 1.41  50 1.42  87 1.48
  58  0.003  0.593  0.163- 106 1.41  54 1.43 130 1.47
  59  0.337  0.839  0.431-  65 1.41  52 1.43  89 1.47
  60  0.170  0.569  0.407-  66 1.41  53 1.43  90 1.47
  61  0.034  0.465  0.906-  13 1.09 109 1.39  97 1.41
  62  0.203  0.438  0.534-  14 1.09  68 1.40  56 1.41
  63  0.369  0.097  0.559-  15 1.09  69 1.40  57 1.41
  64  0.464  0.558  0.093-  16 1.09 112 1.40 100 1.41
  65  0.300  0.908  0.465-  17 1.09  71 1.40  59 1.41
  66  0.133  0.535  0.442-  18 1.09  72 1.39  60 1.41
  67  0.478  0.509  0.962- 103 1.40  75 1.41 112 1.48
  68  0.148  0.454  0.491-  62 1.40  73 1.41  72 1.48
  69  0.314  0.038  0.545-  63 1.40  74 1.41  71 1.48
  70  0.021  0.545  0.036- 106 1.39  78 1.41 109 1.48
  71  0.355  0.966  0.509-  65 1.40  76 1.41  69 1.48
  72  0.188  0.490  0.456-  66 1.39  77 1.41  68 1.48
  73  0.050  0.434  0.482-  19 1.09  79 1.38  68 1.41
  74  0.218  0.049  0.567-  20 1.09  80 1.38  69 1.41
  75  0.381  0.519  0.950-  21 1.09  81 1.39  67 1.41
  76  0.452  0.954  0.519-  22 1.09  82 1.39  71 1.41
  77  0.285  0.481  0.434-  23 1.09  83 1.38  72 1.41
  78  0.118  0.566  0.047-  24 1.09  84 1.39  70 1.41
  79  0.012  0.399  0.515-  43 1.09  73 1.38  49 1.41
  80  0.178  0.116  0.601-  26 1.09  74 1.38  50 1.41
  81  0.343  0.487  0.882-  27 1.09  75 1.39  51 1.41
  82  0.490  0.887  0.486-  46 1.09  76 1.39  52 1.41
  83  0.324  0.514  0.400-  29 1.09  77 1.38  53 1.41
  84  0.157  0.600  0.114-  30 1.09  78 1.39  54 1.41
  85  0.062  0.385  0.780- 147 1.28 139 1.30  97 1.47
  86  0.231  0.390  0.613- 140 1.28 145 1.29  56 1.48
  87  0.396  0.224  0.605- 146 1.28 141 1.30  57 1.48
  88  0.437  0.604  0.219- 150 1.28 142 1.30 100 1.47
  89  0.271  0.781  0.386- 148 1.28 143 1.30  59 1.47
  90  0.105  0.615  0.396- 149 1.28 144 1.30  60 1.47
  91  0.561  0.385  0.559- 151 1.35 121 1.41  98 1.43
  92  0.731  0.173  0.615- 152 1.34 122 1.41  99 1.43
  93  0.899  0.441  0.826- 153 1.35 123 1.41  97 1.43
  94  0.934  0.826  0.442- 154 1.34 124 1.41 101 1.43
  95  0.767  0.558  0.385- 155 1.34 125 1.41 102 1.43
  96  0.600  0.614  0.172- 156 1.35 126 1.41 100 1.43
  97  0.997  0.431  0.837-  61 1.41  93 1.43  85 1.47
  98  0.659  0.406  0.570- 104 1.41  91 1.43 128 1.47
  99  0.829  0.162  0.593- 105 1.41  92 1.43 129 1.47
 100  0.502  0.593  0.161-  64 1.41  96 1.43  88 1.47
 101  0.836  0.837  0.431- 107 1.41  94 1.43 131 1.47
 102  0.669  0.569  0.407- 108 1.41  95 1.43 132 1.47
 103  0.533  0.466  0.904-  31 1.09  67 1.40  55 1.41
 104  0.697  0.440  0.535-  32 1.09 110 1.39  98 1.41
 105  0.866  0.094  0.559-  33 1.09 111 1.39  99 1.41
 106  0.966  0.559  0.094-  34 1.09  70 1.39  58 1.41
 107  0.799  0.906  0.465-  35 1.09 113 1.39 101 1.41
 108  0.632  0.535  0.441-  36 1.09 114 1.39 102 1.41
 109  0.980  0.509  0.964-  61 1.39 117 1.41  70 1.48
 110  0.644  0.455  0.491- 104 1.39 115 1.41 114 1.48
 111  0.811  0.035  0.545- 105 1.39 116 1.41 113 1.48
 112  0.519  0.544  0.034-  64 1.40 120 1.41  67 1.48
 113  0.853  0.964  0.509- 107 1.39 118 1.41 111 1.48
 114  0.686  0.490  0.455- 108 1.39 119 1.41 110 1.48
 115  0.547  0.433  0.481-  37 1.09 121 1.39 110 1.41
 116  0.715  0.047  0.566-  38 1.09 122 1.38 111 1.41
 117  0.883  0.519  0.953-  39 1.09 123 1.39 109 1.41
 118  0.950  0.953  0.519-  40 1.09 124 1.38 113 1.41
 119  0.783  0.481  0.434-  41 1.09 125 1.39 114 1.41
 120  0.616  0.566  0.046-  42 1.09 126 1.39 112 1.41
 121  0.507  0.400  0.514-  25 1.09 115 1.39  91 1.41
 122  0.676  0.114  0.600-  44 1.09 116 1.38  92 1.41
 123  0.844  0.486  0.886-  45 1.09 117 1.39  93 1.41
 124  0.989  0.886  0.486-  28 1.09 118 1.38  94 1.41
 125  0.822  0.513  0.400-  47 1.09 119 1.39  95 1.41
 126  0.655  0.599  0.113-  48 1.09 120 1.39  96 1.41
 127  0.561  0.384  0.778- 165 1.28 157 1.29  55 1.47
 128  0.725  0.395  0.615- 163 1.28 158 1.29  98 1.47
 129  0.894  0.219  0.604- 164 1.28 159 1.30  99 1.47
 130  0.938  0.605  0.220- 168 1.28 160 1.30  58 1.47
 131  0.771  0.780  0.385- 166 1.28 161 1.30 101 1.47
 132  0.604  0.615  0.395- 167 1.28 162 1.30 102 1.47
 133  0.025  0.350  0.588-  49 1.34   7 2.08   2 2.11
 134  0.191  0.239  0.650-  50 1.35   2 2.05   3 2.09
 135  0.359  0.413  0.759-  51 1.36   1 2.02   3 2.06
 136  0.476  0.764  0.412-  52 1.35  10 2.07   5 2.12
 137  0.309  0.588  0.351-  53 1.34   5 2.07   6 2.12
 138  0.143  0.650  0.237-  54 1.35   6 2.07   4 2.12
 139  0.029  0.354  0.716-  85 1.30   2 2.09   7 2.19
 140  0.195  0.363  0.648-  86 1.28   3 2.10   2 2.20
 141  0.366  0.288  0.639-  87 1.30   3 2.17   1 2.25
 142  0.468  0.640  0.283-  88 1.30   5 2.11  10 2.17
 143  0.302  0.717  0.356-  89 1.30   6 2.11   5 2.17
 144  0.136  0.645  0.361-  90 1.30   4 2.11   6 2.17
 145  0.321  0.405  0.616-  86 1.29   1 1.96
 146  0.480  0.208  0.580-  87 1.28   8 2.03
 147  0.148  0.376  0.793-  85 1.28   3 2.07
 148  0.186  0.795  0.376-  89 1.28   4 2.07
 149  0.019  0.625  0.419-  90 1.28  11 2.06
 150  0.352  0.581  0.206-  88 1.28   6 2.07
 151  0.517  0.350  0.587-  91 1.35   1 2.03   8 2.14
 152  0.689  0.237  0.650-  92 1.34   8 2.08   9 2.12
 153  0.857  0.412  0.763-  93 1.35   9 2.07   7 2.11
 154  0.976  0.763  0.413-  94 1.34   4 2.06  11 2.12
 155  0.809  0.587  0.351-  95 1.34  11 2.07  12 2.13
 156  0.642  0.648  0.236-  96 1.35  12 2.07  10 2.13
 157  0.528  0.352  0.715- 127 1.29   8 2.09   1 2.20
 158  0.695  0.359  0.643- 128 1.29   9 2.11   8 2.13
 159  0.863  0.284  0.639- 129 1.30   7 2.11   9 2.16
 160  0.969  0.639  0.284- 130 1.30  11 2.11   4 2.18
 161  0.802  0.716  0.355- 131 1.30  12 2.11  11 2.17
 162  0.635  0.644  0.360- 132 1.30  10 2.11  12 2.17
 163  0.811  0.418  0.625- 128 1.28   7 2.07
 164  0.980  0.206  0.581- 129 1.28   2 2.06
 165  0.647  0.375  0.792- 127 1.28   9 2.05
 166  0.686  0.793  0.374- 131 1.28  10 2.06
 167  0.519  0.626  0.419- 132 1.28   5 2.06
 168  0.853  0.581  0.207- 130 1.28  12 2.06
 169  0.479  0.470  0.705-   1 1.63
 

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 =    169
   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  37
 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 =     750.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.65       233.86
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825180  1.559365  9.264512  0.680922
  Thomas-Fermi vector in A             =   1.936994
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           85
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  length of vectors
    13.969500000 22.002200000 22.002200000     0.071584523  0.052481669  0.052481669


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  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
   0.03579226  0.00000006 -0.00000011       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) 
   0.42529967  0.39450579  0.66949238
   0.08535619  0.28116312  0.61814379
   0.25522873  0.33552227  0.71806994
   0.08020486  0.71848356  0.33616976
   0.41326434  0.66509168  0.38252839
   0.24662458  0.61818348  0.28253926
   0.91904103  0.38224311  0.66395346
   0.58591241  0.28163258  0.61643394
   0.75324942  0.33522945  0.71771884
   0.57952696  0.71769553  0.33484827
   0.91305817  0.66401685  0.38259032
   0.74609414  0.61692457  0.28146496
   0.10869161  0.45405658  0.91190521
   0.27799962  0.45466369  0.54372478
   0.44289931  0.09081479  0.54214351
   0.38981811  0.54146828  0.08673173
   0.22598663  0.91404807  0.45405618
   0.05882356  0.54586890  0.45892175
   0.00512994  0.44375649  0.44759254
   0.17321932  0.00448310  0.55747813
   0.33522280  0.55301818  0.99370209
   0.49700388  0.99828850  0.55435809
   0.32975648  0.44533398  0.44258211
   0.16249337  0.55744404  0.00303554
   0.43223708  0.38319084  0.50539795
   0.10375728  0.12428702  0.61785934
   0.26888020  0.49508714  0.87327503
   0.06379868  0.87734216  0.49462084
   0.39804503  0.50576943  0.38300650
   0.23109662  0.61753840  0.12304065
   0.60725134  0.45433009  0.91011978
   0.77205165  0.45660739  0.54629586
   0.94037809  0.08744061  0.54154365
   0.89199213  0.54142367  0.08781600
   0.72426788  0.91169025  0.45379010
   0.55725157  0.54596580  0.45834656
   0.50263523  0.44208004  0.44483148
   0.66994504  0.00242004  0.55722254
   0.83801315  0.55431043  0.99711550
   0.99451489  0.99716148  0.55467561
   0.82762898  0.44525699  0.44334257
   0.66038378  0.55683706  0.00137712
   0.93687790  0.38332568  0.50717288
   0.60088531  0.12235226  0.61685956
   0.76907990  0.49437724  0.87720275
   0.56476651  0.87806650  0.49477146
   0.89680733  0.50515271  0.38346833
   0.72963559  0.61592469  0.12096500
   0.06763033  0.38330070  0.55826536
   0.23335262  0.17540550  0.61554227
   0.39986784  0.44312921  0.82299077
   0.43473624  0.82748123  0.44172771
   0.26787729  0.55866032  0.38531674
   0.10109383  0.61542425  0.17387439
   0.49695354  0.43230765  0.83486212
   0.16667110  0.40306060  0.56743338
   0.33095535  0.16550459  0.59388676
   0.00330365  0.59344737  0.16279131
   0.33688601  0.83881137  0.43112799
   0.17000684  0.56919830  0.40716013
   0.03427956  0.46494769  0.90579949
   0.20340140  0.43807782  0.53356013
   0.36858948  0.09679196  0.55931499
   0.46427391  0.55835751  0.09263644
   0.30031062  0.90774117  0.46498969
   0.13317346  0.53494596  0.44173138
   0.47752644  0.50935179  0.96225560
   0.14761300  0.45403307  0.49075031
   0.31426247  0.03783602  0.54511135
   0.02102424  0.54489460  0.03561354
   0.35546068  0.96628284  0.50927897
   0.18828976  0.49036188  0.45552252
   0.05042841  0.43357828  0.48196960
   0.21751304  0.04914080  0.56662673
   0.38100913  0.51858103  0.94952302
   0.45203241  0.95400165  0.51900015
   0.28494185  0.48084216  0.43380035
   0.11778074  0.56647006  0.04747177
   0.01182403  0.39945376  0.51471764
   0.17825608  0.11585225  0.60072670
   0.34330727  0.48663072  0.88206571
   0.49038095  0.88693717  0.48625841
   0.32352618  0.51400814  0.40004152
   0.15658215  0.60046184  0.11436071
   0.06193814  0.38473160  0.77979678
   0.23095228  0.38976384  0.61273765
   0.39552469  0.22358939  0.60458568
   0.43705976  0.60444614  0.21906373
   0.27135548  0.78139274  0.38559699
   0.10469188  0.61512984  0.39577843
   0.56084626  0.38537033  0.55938217
   0.73100536  0.17331205  0.61518592
   0.89898518  0.44139300  0.82622941
   0.93388581  0.82619461  0.44171511
   0.76699108  0.55798407  0.38497141
   0.59990983  0.61416937  0.17224641
   0.99697786  0.43080935  0.83718128
   0.65915830  0.40643461  0.56996719
   0.82885863  0.16229806  0.59329949
   0.50185263  0.59269402  0.16133285
   0.83598905  0.83696640  0.43078318
   0.66904260  0.56886721  0.40662797
   0.53314997  0.46562705  0.90370862
   0.69737899  0.44024334  0.53545682
   0.86608115  0.09366815  0.55877863
   0.96624391  0.55877228  0.09408861
   0.79856753  0.90554739  0.46486898
   0.63155064  0.53479750  0.44114359
   0.97950360  0.50931570  0.96436221
   0.64350763  0.45453161  0.49067841
   0.81138763  0.03522139  0.54494341
   0.51868630  0.54441636  0.03387902
   0.85313776  0.96410904  0.50948364
   0.68592962  0.49010233  0.45521340
   0.54662012  0.43339674  0.48079664
   0.71451221  0.04691840  0.56625516
   0.88264482  0.51890930  0.95262469
   0.95000442  0.95258292  0.51925783
   0.78293318  0.48053211  0.43408743
   0.61568690  0.56565926  0.04574932
   0.50675370  0.40014069  0.51416081
   0.67550938  0.11371636  0.60002187
   0.84361435  0.48594826  0.88579925
   0.98916043  0.88582286  0.48630774
   0.82213458  0.51344994  0.40021681
   0.65496291  0.59917274  0.11251702
   0.56109847  0.38446463  0.77784393
   0.72510741  0.39459763  0.61532133
   0.89395197  0.21946624  0.60444765
   0.93818936  0.60466806  0.22009657
   0.77112641  0.77956612  0.38452899
   0.60418864  0.61490915  0.39507256
   0.02472446  0.34951759  0.58759946
   0.19124659  0.23888889  0.65009725
   0.35859104  0.41262211  0.75859523
   0.47620299  0.76380694  0.41242929
   0.30941234  0.58809091  0.35113280
   0.14271497  0.64993653  0.23746486
   0.02930589  0.35425067  0.71614439
   0.19489704  0.36340596  0.64816383
   0.36602899  0.28802238  0.63879008
   0.46837273  0.63967901  0.28304729
   0.30234441  0.71731457  0.35648436
   0.13590587  0.64463126  0.36127804
   0.32066847  0.40479743  0.61614739
   0.48045051  0.20821555  0.57989358
   0.14812796  0.37563623  0.79282798
   0.18564098  0.79465238  0.37575930
   0.01900081  0.62488517  0.41893440
   0.35151555  0.58098493  0.20614012
   0.51712433  0.35012535  0.58727880
   0.68944767  0.23676232  0.64970102
   0.85707200  0.41211598  0.76269143
   0.97580354  0.76273398  0.41253951
   0.80891912  0.58712162  0.35068409
   0.64199268  0.64813634  0.23568888
   0.52808609  0.35217327  0.71451483
   0.69462718  0.35873551  0.64346987
   0.86287139  0.28352516  0.63881475
   0.96946152  0.63919559  0.28403656
   0.80234011  0.71559300  0.35539012
   0.63530456  0.64354445  0.35970621
   0.81067597  0.41791630  0.62535110
   0.97964518  0.20600339  0.58118410
   0.64654738  0.37451442  0.79155792
   0.68570970  0.79285330  0.37407464
   0.51883402  0.62559692  0.41885987
   0.85258860  0.58124370  0.20667491
   0.47891792  0.47035597  0.70530325
 
 position of ions in cartesian coordinates  (Angst):
   5.94126000  1.31462000 12.75669000
   1.19242000 -0.61426000 11.77828000
   3.56546000 -0.51757000 13.68230000
   1.12042000 12.10987000  6.40547000
   5.77310000 10.42512000  7.28880000
   3.44522000 10.49306000  5.38358000
  12.83858000  1.10575000 12.65115000
   8.18494000 -0.58512000 11.74570000
  10.52256000 -0.52015000 13.67561000
   8.09570000 12.10707000  6.38029000
  12.75497000 10.40079000  7.28998000
  10.42256000 10.47718000  5.36311000
   1.51842000 -0.04202000 17.37569000
   3.88354000  4.02185000 10.36028000
   6.18712000 -3.96623000 10.33015000
   5.44555000 10.95932000  1.65261000
   3.15692000 15.11580000  8.65171000
   0.82175000  6.96152000  8.74442000
   0.07168000  4.83946000  8.52855000
   2.41983000 -6.03442000 10.62234000
   4.68295000  1.23547000 18.93427000
   6.94290000 15.86581000 10.56289000
   4.60655000  4.92929000  8.43308000
   2.26993000 12.23160000  0.05784000
   6.03816000  2.87094000  9.62999000
   1.44948000 -4.06275000 11.77286000
   3.75617000  1.28573000 16.63962000
   0.89124000 13.86192000  9.42464000
   5.56050000  6.91442000  7.29791000
   3.22829000 12.23358000  2.34445000
   8.48305000 -0.01636000 17.34167000
  10.78520000  4.03633000 10.40927000
  13.13665000 -4.03387000 10.31872000
  12.46067000 10.94641000  1.67327000
  10.11766000 15.06685000  8.64664000
   7.78454000  6.96998000  8.73346000
   7.02158000  4.83295000  8.47594000
   9.35884000 -6.07700000 10.61747000
  11.70668000  1.22635000 18.99931000
  13.89288000 15.83752000 10.56894000
  11.56158000  4.91923000  8.44757000
   9.22521000 12.23649000  0.02624000
  13.08774000  2.85438000  9.66381000
   8.39411000 -4.09432000 11.75381000
  10.74371000  1.22690000 16.71446000
   7.88951000 13.87620000  9.42751000
  12.52796000  6.89577000  7.30671000
  10.19263000 12.22091000  2.30490000
   0.94479000  2.29174000 10.63734000
   3.25986000 -2.91254000 11.72871000
   5.58600000  0.69574000 15.68149000
   6.07305000 13.34677000  8.41680000
   3.74212000  8.05272000  7.34193000
   1.41222000 11.62782000  3.31305000
   6.94224000  0.32704000 15.90769000
   2.32834000  2.62564000 10.81203000
   4.62332000 -2.89214000 11.31608000
   0.04614000 11.26621000  3.10187000
   4.70613000 13.71267000  8.21483000
   2.37492000  8.04427000  7.75814000
   0.47892000  0.26478000 17.25935000
   2.84144000  3.76875000 10.16660000
   5.14905000 -4.02363000 10.65734000
   6.48566000 11.26596000  1.76512000
   4.19519000 14.85675000  8.86004000
   1.86038000  6.91031000  8.41687000
   6.67086000  0.62067000 18.33508000
   2.06210000  4.59077000  9.35089000
   4.39013000 -5.16453000 10.38670000
   0.29368000 11.59708000  0.67859000
   4.96561000 15.65755000  9.70394000
   2.63033000  5.77764000  8.67965000
   0.70448000  4.23732000  9.18358000
   3.03859000 -5.15250000 10.79666000
   5.32256000  0.96381000 18.09247000
   6.31467000 15.28039000  9.88917000
   3.98051000  5.80716000  8.26575000
   1.64532000 11.94133000  0.90454000
   0.16520000  3.12623000  9.80757000
   2.49019000 -4.05985000 11.44641000
   4.79588000  1.00296000 16.80712000
   6.85038000 14.16503000  9.26530000
   4.51951000  6.90828000  7.62250000
   2.18736000 11.95335000  2.17906000
   0.86529000 -0.11394000 14.85846000
   3.22632000  1.83467000 11.67527000
   5.52532000 -1.73185000 11.51994000
   6.10550000 10.88913000  4.17410000
   3.79070000 12.95024000  7.34727000
   1.46250000  9.18008000  7.54127000
   7.83477000  2.32499000 10.65862000
  10.21182000 -2.95468000 11.72192000
  12.55842000  0.62191000 15.74320000
  13.04592000 13.31860000  8.41656000
  10.71449000  8.04164000  7.33535000
   8.38043000 11.61812000  3.28203000
  13.92733000  0.26856000 15.95188000
   9.20814000  2.67200000 10.86031000
  11.57878000 -2.95623000 11.30489000
   7.01062000 11.26568000  3.07408000
  11.67835000 13.67587000  8.20826000
   9.34620000  8.04284000  7.74800000
   7.44789000  0.30273000 17.21951000
   9.74206000  3.79553000 10.20274000
  12.09876000 -4.08646000 10.64712000
  13.49793000 11.25911000  1.79279000
  11.15559000 14.80981000  8.85774000
   8.82246000  6.91351000  8.40567000
  13.68323000  0.59670000 18.37522000
   8.98950000  4.60253000  9.34952000
  11.33472000 -5.22021000 10.38350000
   7.24577000 11.60564000  0.64554000
  11.91791000 15.60747000  9.70784000
   9.58211000  5.77533000  8.67376000
   7.63603000  4.24623000  9.16123000
   9.98142000 -5.19731000 10.78958000
  12.33016000  0.93691000 18.15157000
  13.27109000 15.24634000  9.89408000
  10.93720000  5.79718000  8.27122000
   8.60082000 11.94244000  0.87172000
   7.07912000  3.14747000  9.79696000
   9.43657000 -4.09909000 11.43298000
  11.78492000  0.94687000 16.87826000
  13.81808000 14.13997000  9.26624000
  11.48482000  6.89407000  7.62584000
   9.14949000 11.94527000  2.14393000
   7.83831000 -0.09833000 14.82125000
  10.12942000  1.91260000 11.72450000
  12.48810000 -1.82105000 11.51731000
  13.10603000 10.88265000  4.19378000
  10.77225000 12.92180000  7.32692000
   8.44022000  9.18299000  7.52782000
   0.34542000  1.22572000 11.19628000
   2.67166000 -1.89592000 12.38713000
   5.00938000  0.73296000 14.45448000
   6.65232000 12.26812000  7.85854000
   4.32234000  9.07633000  6.69058000
   1.99365000 11.68758000  4.52472000
   0.40943000 -0.08432000 13.64561000
   2.72265000  0.86500000 12.35029000
   5.11328000 -0.69048000 12.17168000
   6.54293000 10.96042000  5.39326000
   4.22360000 11.86066000  6.79255000
   1.89854000 10.20873000  6.88389000
   4.47961000  2.12793000 11.74024000
   6.71169000 -1.79846000 11.04945000
   2.06932000 -0.45742000 15.10676000
   2.59331000 13.35021000  7.15982000
   0.26544000  9.13997000  7.98249000
   4.91049000 10.51511000  3.92785000
   7.22400000  1.24262000 11.19017000
   9.63128000 -1.93835000 12.37958000
  11.97291000  0.67676000 14.53253000
  13.63149000 12.24330000  7.86064000
  11.30020000  9.05994000  6.68203000
   8.96831000 11.66751000  4.49088000
   7.37714000 -0.11210000 13.61456000
   9.70363000  0.81388000 12.26085000
  12.05392000 -0.78970000 12.17215000
  13.54289000 10.93890000  5.41211000
  11.20829000 11.83482000  6.77170000
   8.87489000 10.20211000  6.85394000
  11.32477000  2.31532000 11.91561000
  13.68519000 -1.86133000 11.07404000
   9.03199000 -0.46813000 15.08256000
   9.57902000 13.32916000  7.12772000
   7.24786000  9.15645000  7.98107000
  11.91023000 10.51492000  3.93804000
   6.69028000  2.58952000 13.43904000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  157633
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:  157572

 maximum and minimum number of plane-waves per node :     15790    15720

 maximum number of plane-waves:    157633
 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   309480. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      60847. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        528. kBytes
   wavefun   :     140691. kBytes
 
     INWAV:  cpu time   18.3143: real time   18.4292
 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          771 (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    0.0129: real time    0.0131


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


    POTLOK:  cpu time    1.0393: real time    1.0442
    SETDIJ:  cpu time    0.0503: real time    0.0504
    TRIAL :  cpu time   29.4831: real time   29.6343
    CORREC:  cpu time    9.0989: real time    9.2159
    CHARGE:  cpu time    2.1746: real time    2.2046
    --------------------------------------------
      LOOP:  cpu time   41.9020: real time   42.2074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260265E+04  (-0.9622820E-06)
 number of electron     750.0000060 magnetization      -1.9999999
 augmentation part      120.9911223 magnetization      -1.1950481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       484.43225529
  Ewald energy   TEWEN  =     96153.19456781
  -Hartree energ DENC   =   -142363.94912760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3137.08256470
  PAW double counting   =     75850.30273289   -76631.62618886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11000.11321770
  atomic energy  EATOM  =     53110.41095617
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.26545731 eV

  energy without entropy =    -1260.26545731  energy(sigma->0) =    -1260.26545731


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




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


    POTLOK:  cpu time    0.9456: real time    0.9475
    SETDIJ:  cpu time    0.0312: real time    0.0313
    TRIAL :  cpu time   29.3894: real time   29.4708
    CORREC:  cpu time    9.2410: real time    9.2649
    CHARGE:  cpu time    2.1892: real time    2.1996
    --------------------------------------------
      LOOP:  cpu time   41.7975: real time   41.9157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9600917E-06  (-0.6536725E-06)
 number of electron     750.0000060 magnetization      -1.9999999
 augmentation part      120.9910883 magnetization      -1.1950699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       484.43225529
  Ewald energy   TEWEN  =     96153.19456781
  -Hartree energ DENC   =   -142363.97178194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3137.08258638
  PAW double counting   =     75850.30721302   -76631.63117302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11000.09008197
  atomic energy  EATOM  =     53110.41095617
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.26545827 eV

  energy without entropy =    -1260.26545827  energy(sigma->0) =    -1260.26545827


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


  average scaling for gradient   1.0153


 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 -78.4136       2 -77.0637       3 -77.0100       4 -77.0221       5 -77.0362
       6 -77.0299       7 -77.0815       8 -76.9736       9 -77.0454      10 -77.0421
      11 -77.0190      12 -77.0500      13 -40.4051      14 -40.4850      15 -40.3774
      16 -40.4167      17 -40.4044      18 -40.4223      19 -40.6362      20 -40.5880
      21 -40.5906      22 -40.5840      23 -40.6006      24 -40.5879      25 -40.4059
      26 -40.4795      27 -40.4779      28 -40.4520      29 -40.4611      30 -40.4508
      31 -40.4082      32 -40.4089      33 -40.4086      34 -40.4048      35 -40.4065
      36 -40.4173      37 -40.5785      38 -40.5900      39 -40.5770      40 -40.5891
      41 -40.6171      42 -40.5794      43 -40.5142      44 -40.4529      45 -40.4266
      46 -40.4504      47 -40.4732      48 -40.4545      49 -58.7880      50 -58.6988
      51 -58.7286      52 -58.6964      53 -58.7059      54 -58.6980      55 -57.4830
      56 -57.6076      57 -57.4771      58 -57.4665      59 -57.4745      60 -57.4778
      61 -57.2098      62 -57.2998      63 -57.2157      64 -57.2427      65 -57.2230
      66 -57.2348      67 -57.3520      68 -57.3648      69 -57.3176      70 -57.3030
      71 -57.3150      72 -57.3255      73 -57.3454      74 -57.2861      75 -57.3099
      76 -57.2921      77 -57.2972      78 -57.2911      79 -57.1354      80 -57.0855
      81 -57.1305      82 -57.0718      83 -57.0789      84 -57.0725      85 -60.2865
      86 -60.4942      87 -60.2362      88 -60.2978      89 -60.2915      90 -60.2901
      91 -58.6613      92 -58.6876      93 -58.6950      94 -58.6987      95 -58.7236
      96 -58.7072      97 -57.4620      98 -57.5075      99 -57.4605     100 -57.4842
     101 -57.4688     102 -57.4916     103 -57.2292     104 -57.2259     105 -57.2091
     106 -57.2116     107 -57.2111     108 -57.2441     109 -57.3013     110 -57.3564
     111 -57.2945     112 -57.3342     113 -57.2999     114 -57.3385     115 -57.2794
     116 -57.2909     117 -57.2836     118 -57.2919     119 -57.3262     120 -57.2993
     121 -57.0729     122 -57.0681     123 -57.0620     124 -57.0734     125 -57.0985
     126 -57.0789     127 -60.2480     128 -60.3249     129 -60.3072     130 -60.2868
     131 -60.2940     132 -60.3091     133 -78.8836     134 -78.8936     135 -79.1310
     136 -78.7902     137 -78.8039     138 -78.8059     139 -79.2437     140 -79.3716
     141 -79.1011     142 -79.2560     143 -79.2482     144 -79.2449     145 -79.3905
     146 -78.8356     147 -78.8923     148 -78.8920     149 -78.8939     150 -78.8993
     151 -78.9056     152 -78.7614     153 -78.8108     154 -78.8038     155 -78.8090
     156 -78.7925     157 -79.2060     158 -79.3180     159 -79.2886     160 -79.2414
     161 -79.2583     162 -79.2723     163 -78.9233     164 -78.9225     165 -78.8957
     166 -78.9012     167 -78.9097     168 -78.8979     169 -77.7567
 
 
 
 E-fermi :  -2.5262     XC(G=0):  -3.2606     alpha+bet : -2.5025


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.2069      1.00000
      2     -52.9424      1.00000
      3     -52.8974      1.00000
      4     -52.8111      1.00000
      5     -52.8040      1.00000
      6     -52.7967      1.00000
      7     -52.7961      1.00000
      8     -52.7822      1.00000
      9     -52.6209      1.00000
     10     -52.6134      1.00000
     11     -52.6028      1.00000
     12     -52.6012      1.00000
     13     -52.5857      1.00000
     14     -52.5636      1.00000
     15     -52.5444      1.00000
     16     -52.5349      1.00000
     17     -52.5294      1.00000
     18     -52.5179      1.00000
     19     -48.0991      1.00000
     20     -48.0629      1.00000
     21     -48.0521      1.00000
     22     -48.0401      1.00000
     23     -48.0374      1.00000
     24     -47.9872      1.00000
     25     -47.9135      1.00000
     26     -47.8778      1.00000
     27     -47.8668      1.00000
     28     -47.8532      1.00000
     29     -47.8363      1.00000
     30     -47.8353      1.00000
     31     -47.8053      1.00000
     32     -47.7935      1.00000
     33     -47.7834      1.00000
     34     -47.7761      1.00000
     35     -47.7733      1.00000
     36     -47.7454      1.00000
     37     -25.7707      1.00000
     38     -25.6183      1.00000
     39     -25.6158      1.00000
     40     -25.5600      1.00000
     41     -25.5569      1.00000
     42     -25.5532      1.00000
     43     -25.5111      1.00000
     44     -25.4966      1.00000
     45     -25.4942      1.00000
     46     -25.4915      1.00000
     47     -25.4797      1.00000
     48     -25.3645      1.00000
     49     -23.8902      1.00000
     50     -23.8556      1.00000
     51     -23.7954      1.00000
     52     -23.7756      1.00000
     53     -23.7692      1.00000
     54     -23.7517      1.00000
     55     -23.7517      1.00000
     56     -23.7184      1.00000
     57     -23.7144      1.00000
     58     -23.7098      1.00000
     59     -23.6912      1.00000
     60     -23.6896      1.00000
     61     -23.3907      1.00000
     62     -23.1796      1.00000
     63     -23.1715      1.00000
     64     -23.1652      1.00000
     65     -23.1495      1.00000
     66     -23.1436      1.00000
     67     -23.1413      1.00000
     68     -23.1371      1.00000
     69     -23.1304      1.00000
     70     -23.1233      1.00000
     71     -23.0905      1.00000
     72     -23.0129      1.00000
     73     -20.0726      1.00000
     74     -19.9466      1.00000
     75     -19.9232      1.00000
     76     -19.9175      1.00000
     77     -19.9145      1.00000
     78     -19.9073      1.00000
     79     -19.8960      1.00000
     80     -19.3283      1.00000
     81     -19.3129      1.00000
     82     -19.3002      1.00000
     83     -19.2917      1.00000
     84     -19.2865      1.00000
     85     -19.2809      1.00000
     86     -17.5761      1.00000
     87     -17.5376      1.00000
     88     -17.5163      1.00000
     89     -17.5043      1.00000
     90     -17.4948      1.00000
     91     -17.4824      1.00000
     92     -17.3446      1.00000
     93     -17.3097      1.00000
     94     -17.3039      1.00000
     95     -17.2958      1.00000
     96     -17.2752      1.00000
     97     -17.2653      1.00000
     98     -17.0425      1.00000
     99     -17.0200      1.00000
    100     -17.0139      1.00000
    101     -17.0135      1.00000
    102     -17.0088      1.00000
    103     -16.9986      1.00000
    104     -15.9100      1.00000
    105     -15.8812      1.00000
    106     -15.8591      1.00000
    107     -15.8209      1.00000
    108     -15.8147      1.00000
    109     -15.8000      1.00000
    110     -14.5460      1.00000
    111     -14.4936      1.00000
    112     -14.4846      1.00000
    113     -14.4686      1.00000
    114     -14.4632      1.00000
    115     -14.4410      1.00000
    116     -14.1355      1.00000
    117     -14.0934      1.00000
    118     -14.0858      1.00000
    119     -14.0806      1.00000
    120     -14.0536      1.00000
    121     -14.0152      1.00000
    122     -13.6133      1.00000
    123     -13.5268      1.00000
    124     -13.5100      1.00000
    125     -13.4510      1.00000
    126     -13.4353      1.00000
    127     -13.3808      1.00000
    128     -13.1739      1.00000
    129     -13.1241      1.00000
    130     -13.1157      1.00000
    131     -13.1129      1.00000
    132     -13.1066      1.00000
    133     -13.0976      1.00000
    134     -12.6603      1.00000
    135     -12.6122      1.00000
    136     -12.5750      1.00000
    137     -12.5013      1.00000
    138     -12.4469      1.00000
    139     -12.4199      1.00000
    140     -12.3975      1.00000
    141     -12.2868      1.00000
    142     -12.2574      1.00000
    143     -12.0520      1.00000
    144     -12.0164      1.00000
    145     -11.9635      1.00000
    146     -11.6337      1.00000
    147     -11.6054      1.00000
    148     -11.5767      1.00000
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    460       2.3545      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8395      1.00000
      2     -52.8026      1.00000
      3     -52.7900      1.00000
      4     -52.7787      1.00000
      5     -52.7716      1.00000
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      7     -52.6443      1.00000
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     10     -52.5838      1.00000
     11     -52.5820      1.00000
     12     -52.5639      1.00000
     13     -52.5360      1.00000
     14     -52.5275      1.00000
     15     -52.5234      1.00000
     16     -52.5157      1.00000
     17     -52.5134      1.00000
     18     -52.4803      1.00000
     19     -50.8302      1.00000
     20     -49.9065      1.00000
     21     -49.8161      1.00000
     22     -48.0829      1.00000
     23     -48.0668      1.00000
     24     -48.0662      1.00000
     25     -48.0579      1.00000
     26     -48.0442      1.00000
     27     -47.9046      1.00000
     28     -47.8895      1.00000
     29     -47.8887      1.00000
     30     -47.8728      1.00000
     31     -47.8568      1.00000
     32     -47.8342      1.00000
     33     -47.8076      1.00000
     34     -47.8069      1.00000
     35     -47.7884      1.00000
     36     -47.7762      1.00000
     37     -25.7827      1.00000
     38     -25.6245      1.00000
     39     -25.6153      1.00000
     40     -25.5569      1.00000
     41     -25.5560      1.00000
     42     -25.5541      1.00000
     43     -25.5128      1.00000
     44     -25.5010      1.00000
     45     -25.5007      1.00000
     46     -25.4893      1.00000
     47     -25.4795      1.00000
     48     -25.4156      1.00000
     49     -23.9056      1.00000
     50     -23.8569      1.00000
     51     -23.7990      1.00000
     52     -23.7768      1.00000
     53     -23.7688      1.00000
     54     -23.7530      1.00000
     55     -23.7516      1.00000
     56     -23.7317      1.00000
     57     -23.7160      1.00000
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     59     -23.6994      1.00000
     60     -23.6892      1.00000
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     63     -23.1593      1.00000
     64     -23.1584      1.00000
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     67     -23.1458      1.00000
     68     -23.1396      1.00000
     69     -23.1278      1.00000
     70     -23.1264      1.00000
     71     -23.0902      1.00000
     72     -23.0693      1.00000
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     74     -19.9263      1.00000
     75     -19.9192      1.00000
     76     -19.9156      1.00000
     77     -19.9081      1.00000
     78     -19.8968      1.00000
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     84     -19.2870      1.00000
     85     -19.2820      1.00000
     86     -17.5790      1.00000
     87     -17.5406      1.00000
     88     -17.5172      1.00000
     89     -17.5072      1.00000
     90     -17.4954      1.00000
     91     -17.4849      1.00000
     92     -17.3460      1.00000
     93     -17.3101      1.00000
     94     -17.3047      1.00000
     95     -17.2982      1.00000
     96     -17.2763      1.00000
     97     -17.2673      1.00000
     98     -17.0433      1.00000
     99     -17.0217      1.00000
    100     -17.0174      1.00000
    101     -17.0140      1.00000
    102     -17.0095      1.00000
    103     -16.9998      1.00000
    104     -15.9126      1.00000
    105     -15.8828      1.00000
    106     -15.8614      1.00000
    107     -15.8226      1.00000
    108     -15.8162      1.00000
    109     -15.8011      1.00000
    110     -14.5497      1.00000
    111     -14.4936      1.00000
    112     -14.4865      1.00000
    113     -14.4699      1.00000
    114     -14.4647      1.00000
    115     -14.4466      1.00000
    116     -14.1399      1.00000
    117     -14.0938      1.00000
    118     -14.0888      1.00000
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    123     -13.5305      1.00000
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    125     -13.4522      1.00000
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    127     -13.3822      1.00000
    128     -13.1754      1.00000
    129     -13.1255      1.00000
    130     -13.1177      1.00000
    131     -13.1129      1.00000
    132     -13.1071      1.00000
    133     -13.1002      1.00000
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    135     -12.6112      1.00000
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    145     -11.9810      1.00000
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    148     -11.5832      1.00000
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    150     -11.4364      1.00000
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    159     -10.8401      1.00000
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    172     -10.4754      1.00000
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    178     -10.1302      1.00000
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    180     -10.0602      1.00000
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    182     -10.0319      1.00000
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    185      -9.8978      1.00000
    186      -9.8628      1.00000
    187      -9.8279      1.00000
    188      -9.8052      1.00000
    189      -9.7441      1.00000
    190      -9.7264      1.00000
    191      -9.7142      1.00000
    192      -9.6922      1.00000
    193      -9.6848      1.00000
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    200      -9.4475      1.00000
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    202      -9.4248      1.00000
    203      -9.4132      1.00000
    204      -9.3875      1.00000
    205      -9.3767      1.00000
    206      -9.3602      1.00000
    207      -9.3408      1.00000
    208      -9.3246      1.00000
    209      -9.3122      1.00000
    210      -9.3014      1.00000
    211      -9.2885      1.00000
    212      -8.9902      1.00000
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    215      -8.9040      1.00000
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    218      -8.6825      1.00000
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    220      -8.6541      1.00000
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    225      -8.5635      1.00000
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    395      -0.5069      0.00000
    396      -0.4663      0.00000
    397      -0.4277      0.00000
    398      -0.4074      0.00000
    399      -0.3936      0.00000
    400      -0.3823      0.00000
    401      -0.3455      0.00000
    402      -0.3221      0.00000
    403      -0.2866      0.00000
    404      -0.2561      0.00000
    405      -0.2400      0.00000
    406      -0.2190      0.00000
    407      -0.1899      0.00000
    408      -0.0786      0.00000
    409      -0.0686      0.00000
    410      -0.0674      0.00000
    411      -0.0405      0.00000
    412      -0.0202      0.00000
    413       0.0093      0.00000
    414       0.0995      0.00000
    415       0.1280      0.00000
    416       0.1578      0.00000
    417       0.1805      0.00000
    418       0.2019      0.00000
    419       0.3893      0.00000
    420       0.6342      0.00000
    421       0.6750      0.00000
    422       0.7163      0.00000
    423       0.7438      0.00000
    424       0.8183      0.00000
    425       0.8624      0.00000
    426       0.9145      0.00000
    427       0.9359      0.00000
    428       0.9477      0.00000
    429       1.0467      0.00000
    430       1.0974      0.00000
    431       1.1218      0.00000
    432       1.1286      0.00000
    433       1.1523      0.00000
    434       1.1901      0.00000
    435       1.2106      0.00000
    436       1.2352      0.00000
    437       1.4146      0.00000
    438       1.4327      0.00000
    439       1.5292      0.00000
    440       1.5955      0.00000
    441       1.6099      0.00000
    442       1.6267      0.00000
    443       1.6784      0.00000
    444       1.6881      0.00000
    445       1.7183      0.00000
    446       1.7507      0.00000
    447       1.7678      0.00000
    448       1.8232      0.00000
    449       1.8537      0.00000
    450       1.9194      0.00000
    451       1.9865      0.00000
    452       1.9972      0.00000
    453       2.0426      0.00000
    454       2.0893      0.00000
    455       2.1208      0.00000
    456       2.1780      0.00000
    457       2.1835      0.00000
    458       2.2184      0.00000
    459       2.2630      0.00000
    460       2.2736      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8395      1.00000
      2     -52.8026      1.00000
      3     -52.7900      1.00000
      4     -52.7787      1.00000
      5     -52.7716      1.00000
      6     -52.7273      1.00000
      7     -52.6443      1.00000
      8     -52.6072      1.00000
      9     -52.5940      1.00000
     10     -52.5838      1.00000
     11     -52.5820      1.00000
     12     -52.5639      1.00000
     13     -52.5360      1.00000
     14     -52.5275      1.00000
     15     -52.5234      1.00000
     16     -52.5157      1.00000
     17     -52.5134      1.00000
     18     -52.4803      1.00000
     19     -50.8302      1.00000
     20     -49.9065      1.00000
     21     -49.8161      1.00000
     22     -48.0829      1.00000
     23     -48.0668      1.00000
     24     -48.0662      1.00000
     25     -48.0579      1.00000
     26     -48.0442      1.00000
     27     -47.9046      1.00000
     28     -47.8895      1.00000
     29     -47.8887      1.00000
     30     -47.8728      1.00000
     31     -47.8568      1.00000
     32     -47.8342      1.00000
     33     -47.8076      1.00000
     34     -47.8069      1.00000
     35     -47.7884      1.00000
     36     -47.7762      1.00000
     37     -25.7823      1.00000
     38     -25.6261      1.00000
     39     -25.6026      1.00000
     40     -25.5914      1.00000
     41     -25.5532      1.00000
     42     -25.5253      1.00000
     43     -25.5122      1.00000
     44     -25.5109      1.00000
     45     -25.5013      1.00000
     46     -25.4880      1.00000
     47     -25.4793      1.00000
     48     -25.4157      1.00000
     49     -23.9047      1.00000
     50     -23.8546      1.00000
     51     -23.8004      1.00000
     52     -23.7724      1.00000
     53     -23.7629      1.00000
     54     -23.7541      1.00000
     55     -23.7473      1.00000
     56     -23.7417      1.00000
     57     -23.7365      1.00000
     58     -23.7011      1.00000
     59     -23.6965      1.00000
     60     -23.6872      1.00000
     61     -23.4097      1.00000
     62     -23.1984      1.00000
     63     -23.1624      1.00000
     64     -23.1602      1.00000
     65     -23.1517      1.00000
     66     -23.1444      1.00000
     67     -23.1427      1.00000
     68     -23.1387      1.00000
     69     -23.1256      1.00000
     70     -23.1141      1.00000
     71     -23.1027      1.00000
     72     -23.0717      1.00000
     73     -19.9463      1.00000
     74     -19.9274      1.00000
     75     -19.9175      1.00000
     76     -19.9143      1.00000
     77     -19.9108      1.00000
     78     -19.8977      1.00000
     79     -19.6934      1.00000
     80     -19.3284      1.00000
     81     -19.3161      1.00000
     82     -19.3019      1.00000
     83     -19.2930      1.00000
     84     -19.2863      1.00000
     85     -19.2822      1.00000
     86     -17.5715      1.00000
     87     -17.5514      1.00000
     88     -17.5160      1.00000
     89     -17.5059      1.00000
     90     -17.4958      1.00000
     91     -17.4839      1.00000
     92     -17.3415      1.00000
     93     -17.3069      1.00000
     94     -17.3005      1.00000
     95     -17.2908      1.00000
     96     -17.2892      1.00000
     97     -17.2755      1.00000
     98     -17.0433      1.00000
     99     -17.0211      1.00000
    100     -17.0179      1.00000
    101     -17.0137      1.00000
    102     -17.0079      1.00000
    103     -16.9998      1.00000
    104     -15.9096      1.00000
    105     -15.8943      1.00000
    106     -15.8484      1.00000
    107     -15.8261      1.00000
    108     -15.8163      1.00000
    109     -15.8026      1.00000
    110     -14.5487      1.00000
    111     -14.4892      1.00000
    112     -14.4857      1.00000
    113     -14.4772      1.00000
    114     -14.4660      1.00000
    115     -14.4484      1.00000
    116     -14.1349      1.00000
    117     -14.0901      1.00000
    118     -14.0862      1.00000
    119     -14.0748      1.00000
    120     -14.0561      1.00000
    121     -14.0378      1.00000
    122     -13.5913      1.00000
    123     -13.5805      1.00000
    124     -13.4857      1.00000
    125     -13.4581      1.00000
    126     -13.4131      1.00000
    127     -13.3990      1.00000
    128     -13.1745      1.00000
    129     -13.1278      1.00000
    130     -13.1213      1.00000
    131     -13.1085      1.00000
    132     -13.1063      1.00000
    133     -13.0988      1.00000
    134     -12.6677      1.00000
    135     -12.6503      1.00000
    136     -12.5036      1.00000
    137     -12.4711      1.00000
    138     -12.4468      1.00000
    139     -12.4441      1.00000
    140     -12.4087      1.00000
    141     -12.3990      1.00000
    142     -12.1387      1.00000
    143     -12.1201      1.00000
    144     -12.0146      1.00000
    145     -11.9858      1.00000
    146     -11.6202      1.00000
    147     -11.6154      1.00000
    148     -11.5491      1.00000
    149     -11.5411      1.00000
    150     -11.4215      1.00000
    151     -11.4081      1.00000
    152     -11.1863      1.00000
    153     -11.1080      1.00000
    154     -11.0603      1.00000
    155     -11.0451      1.00000
    156     -11.0038      1.00000
    157     -10.9673      1.00000
    158     -10.9167      1.00000
    159     -10.8274      1.00000
    160     -10.7997      1.00000
    161     -10.7788      1.00000
    162     -10.7661      1.00000
    163     -10.7543      1.00000
    164     -10.7402      1.00000
    165     -10.7285      1.00000
    166     -10.7197      1.00000
    167     -10.6662      1.00000
    168     -10.6450      1.00000
    169     -10.6244      1.00000
    170     -10.5157      1.00000
    171     -10.4776      1.00000
    172     -10.4540      1.00000
    173     -10.4482      1.00000
    174     -10.3984      1.00000
    175     -10.3801      1.00000
    176     -10.1860      1.00000
    177     -10.1443      1.00000
    178     -10.1259      1.00000
    179     -10.1147      1.00000
    180     -10.0848      1.00000
    181     -10.0778      1.00000
    182     -10.0078      1.00000
    183      -9.9609      1.00000
    184      -9.9428      1.00000
    185      -9.9375      1.00000
    186      -9.9052      1.00000
    187      -9.8914      1.00000
    188      -9.7694      1.00000
    189      -9.7596      1.00000
    190      -9.7378      1.00000
    191      -9.7245      1.00000
    192      -9.6421      1.00000
    193      -9.6258      1.00000
    194      -9.6140      1.00000
    195      -9.6093      1.00000
    196      -9.5681      1.00000
    197      -9.5468      1.00000
    198      -9.4591      1.00000
    199      -9.4411      1.00000
    200      -9.4332      1.00000
    201      -9.4141      1.00000
    202      -9.4032      1.00000
    203      -9.3878      1.00000
    204      -9.3785      1.00000
    205      -9.3708      1.00000
    206      -9.3579      1.00000
    207      -9.3392      1.00000
    208      -9.3345      1.00000
    209      -9.3273      1.00000
    210      -9.3136      1.00000
    211      -9.3056      1.00000
    212      -8.8643      1.00000
    213      -8.8164      1.00000
    214      -8.8135      1.00000
    215      -8.8115      1.00000
    216      -8.7975      1.00000
    217      -8.7911      1.00000
    218      -8.7896      1.00000
    219      -8.7848      1.00000
    220      -8.7840      1.00000
    221      -8.7705      1.00000
    222      -8.7414      1.00000
    223      -8.7348      1.00000
    224      -8.6607      1.00000
    225      -8.5754      1.00000
    226      -8.5333      1.00000
    227      -8.5080      1.00000
    228      -8.4956      1.00000
    229      -8.4813      1.00000
    230      -8.4554      1.00000
    231      -8.4436      1.00000
    232      -8.4186      1.00000
    233      -8.4119      1.00000
    234      -8.3988      1.00000
    235      -8.3864      1.00000
    236      -8.2318      1.00000
    237      -8.2215      1.00000
    238      -8.2115      1.00000
    239      -8.1997      1.00000
    240      -8.1264      1.00000
    241      -8.1172      1.00000
    242      -7.5820      1.00000
    243      -7.5497      1.00000
    244      -7.5379      1.00000
    245      -7.5291      1.00000
    246      -7.4619      1.00000
    247      -7.4532      1.00000
    248      -7.4407      1.00000
    249      -7.4358      1.00000
    250      -7.4220      1.00000
    251      -7.4187      1.00000
    252      -7.3754      1.00000
    253      -7.3708      1.00000
    254      -7.3289      1.00000
    255      -7.3171      1.00000
    256      -7.2656      1.00000
    257      -7.2563      1.00000
    258      -7.2285      1.00000
    259      -7.2140      1.00000
    260      -7.1749      1.00000
    261      -7.1319      1.00000
    262      -7.1115      1.00000
    263      -7.0565      1.00000
    264      -7.0388      1.00000
    265      -7.0200      1.00000
    266      -7.0039      1.00000
    267      -6.9948      1.00000
    268      -6.8830      1.00000
    269      -6.8477      1.00000
    270      -6.8236      1.00000
    271      -6.8079      1.00000
    272      -6.7755      1.00000
    273      -6.7594      1.00000
    274      -6.7407      1.00000
    275      -6.6901      1.00000
    276      -6.6810      1.00000
    277      -6.6695      1.00000
    278      -6.6362      1.00000
    279      -6.6275      1.00000
    280      -6.5334      1.00000
    281      -6.5271      1.00000
    282      -6.5037      1.00000
    283      -6.4907      1.00000
    284      -6.4462      1.00000
    285      -6.4206      1.00000
    286      -6.3954      1.00000
    287      -6.3906      1.00000
    288      -6.3821      1.00000
    289      -6.3365      1.00000
    290      -6.2812      1.00000
    291      -6.2669      1.00000
    292      -6.1863      1.00000
    293      -6.1576      1.00000
    294      -6.1540      1.00000
    295      -6.1490      1.00000
    296      -6.1312      1.00000
    297      -6.0393      1.00000
    298      -6.0035      1.00000
    299      -5.9717      1.00000
    300      -5.9560      1.00000
    301      -5.9510      1.00000
    302      -5.9327      1.00000
    303      -5.9025      1.00000
    304      -5.7613      1.00000
    305      -5.7559      1.00000
    306      -5.7467      1.00000
    307      -5.6600      1.00000
    308      -5.5898      1.00000
    309      -5.5633      1.00000
    310      -5.5252      1.00000
    311      -5.4749      1.00000
    312      -5.4620      1.00000
    313      -5.4490      1.00000
    314      -5.4208      1.00000
    315      -5.3831      1.00000
    316      -5.3141      1.00000
    317      -5.2252      1.00000
    318      -5.1215      1.00000
    319      -5.0833      1.00000
    320      -5.0582      1.00000
    321      -5.0462      1.00000
    322      -5.0411      1.00000
    323      -5.0050      1.00000
    324      -4.9917      1.00000
    325      -4.9692      1.00000
    326      -4.9604      1.00000
    327      -4.9488      1.00000
    328      -4.9446      1.00000
    329      -4.9304      1.00000
    330      -4.9079      1.00000
    331      -4.8900      1.00000
    332      -4.8838      1.00000
    333      -4.8726      1.00000
    334      -4.8620      1.00000
    335      -4.8411      1.00000
    336      -4.8168      1.00000
    337      -4.7897      1.00000
    338      -4.7322      1.00000
    339      -4.6944      1.00000
    340      -4.6797      1.00000
    341      -4.6569      1.00000
    342      -4.6523      1.00000
    343      -4.6367      1.00000
    344      -4.6221      1.00000
    345      -4.6169      1.00000
    346      -4.5708      1.00000
    347      -4.5522      1.00000
    348      -4.5315      1.00000
    349      -4.4715      1.00000
    350      -4.3418      1.00000
    351      -4.3046      1.00000
    352      -4.2713      1.00000
    353      -4.1342      1.00000
    354      -4.1128      1.00000
    355      -4.1063      1.00000
    356      -4.0577      1.00000
    357      -4.0394      1.00000
    358      -3.9536      1.00000
    359      -3.8012      1.00000
    360      -3.7859      1.00000
    361      -3.6944      1.00000
    362      -3.6863      1.00000
    363      -3.6638      1.00000
    364      -3.6093      1.00000
    365      -3.5220      1.00000
    366      -3.5094      1.00000
    367      -3.4927      1.00000
    368      -3.3925      1.00000
    369      -3.3617      1.00000
    370      -3.3497      1.00000
    371      -2.8210      1.00000
    372      -2.7477      1.00000
    373      -2.7127      1.00000
    374      -2.6928      1.00000
    375      -2.6480      1.00000
    376      -2.5872      1.00000
    377      -1.7075      0.00000
    378      -1.1981      0.00000
    379      -1.1109      0.00000
    380      -1.0214      0.00000
    381      -1.0089      0.00000
    382      -0.9548      0.00000
    383      -0.9493      0.00000
    384      -0.9057      0.00000
    385      -0.8846      0.00000
    386      -0.8808      0.00000
    387      -0.8488      0.00000
    388      -0.8136      0.00000
    389      -0.8007      0.00000
    390      -0.7905      0.00000
    391      -0.6504      0.00000
    392      -0.5931      0.00000
    393      -0.5361      0.00000
    394      -0.5249      0.00000
    395      -0.4812      0.00000
    396      -0.4705      0.00000
    397      -0.4624      0.00000
    398      -0.4035      0.00000
    399      -0.3977      0.00000
    400      -0.3765      0.00000
    401      -0.3625      0.00000
    402      -0.3191      0.00000
    403      -0.2769      0.00000
    404      -0.2544      0.00000
    405      -0.2311      0.00000
    406      -0.2273      0.00000
    407      -0.1847      0.00000
    408      -0.0789      0.00000
    409      -0.0648      0.00000
    410      -0.0491      0.00000
    411      -0.0421      0.00000
    412      -0.0284      0.00000
    413       0.0122      0.00000
    414       0.1019      0.00000
    415       0.1338      0.00000
    416       0.1488      0.00000
    417       0.1718      0.00000
    418       0.1945      0.00000
    419       0.3815      0.00000
    420       0.6298      0.00000
    421       0.6787      0.00000
    422       0.7411      0.00000
    423       0.7920      0.00000
    424       0.8245      0.00000
    425       0.8382      0.00000
    426       0.8594      0.00000
    427       0.9363      0.00000
    428       0.9625      0.00000
    429       0.9847      0.00000
    430       1.0631      0.00000
    431       1.1110      0.00000
    432       1.1475      0.00000
    433       1.1827      0.00000
    434       1.1990      0.00000
    435       1.2059      0.00000
    436       1.2236      0.00000
    437       1.4678      0.00000
    438       1.5223      0.00000
    439       1.5471      0.00000
    440       1.5765      0.00000
    441       1.6082      0.00000
    442       1.6298      0.00000
    443       1.6378      0.00000
    444       1.6575      0.00000
    445       1.6649      0.00000
    446       1.6940      0.00000
    447       1.7407      0.00000
    448       1.7442      0.00000
    449       1.7954      0.00000
    450       1.8765      0.00000
    451       1.9074      0.00000
    452       2.0081      0.00000
    453       2.0248      0.00000
    454       2.1011      0.00000
    455       2.1867      0.00000
    456       2.2347      0.00000
    457       2.2442      0.00000
    458       2.2787      0.00000
    459       2.3215      0.00000
    460       2.3289      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
-50.047   0.036   0.016  11.373  -0.021  -0.012  -0.067  -0.057
  0.036 -50.145  -0.090  -0.021  11.422   0.034  -0.023  -0.070
  0.016  -0.090 -50.244  -0.012   0.034  11.460  -0.075  -0.023
 11.373  -0.021  -0.012   4.167   0.005   0.001   0.025   0.022
 -0.021  11.422   0.034   0.005   4.152  -0.013   0.006   0.034
 -0.012   0.034  11.460   0.001  -0.013   4.140   0.039   0.006
 -0.067  -0.023  -0.075   0.025   0.006   0.039  -9.665  -0.030
 -0.057  -0.070  -0.023   0.022   0.034   0.006  -0.030  -9.595
  0.046  -0.026   0.024  -0.022   0.020  -0.012  -0.009  -0.020
 -0.023  -0.041  -0.030   0.006   0.020   0.013  -0.000   0.025
  0.075   0.013  -0.017  -0.033  -0.005   0.016  -0.064  -0.069
 -0.066  -0.022  -0.073   0.024   0.006   0.038 -10.054  -0.029
 -0.056  -0.069  -0.022   0.022   0.034   0.006  -0.029  -9.986
  0.045  -0.025   0.024  -0.021   0.019  -0.012  -0.009  -0.020
 -0.022  -0.040  -0.030   0.006   0.019   0.013  -0.000   0.025
  0.073   0.013  -0.016  -0.033  -0.004   0.015  -0.063  -0.068
  0.030   0.015   0.017  -0.014  -0.006  -0.007  -0.008  -0.013
  0.062   0.031   0.035  -0.029  -0.013  -0.015  -0.017  -0.026
 pseudopotential strength for first ion, spin component:           2
-48.097  -0.096  -0.168  10.469   0.040   0.072  -0.063  -0.049
 -0.096 -48.173  -0.276   0.040  10.507   0.120  -0.018  -0.054
 -0.168  -0.276 -48.378   0.072   0.120  10.595  -0.037  -0.018
 10.469   0.040   0.072   4.459  -0.011  -0.019   0.019   0.015
  0.040  10.507   0.120  -0.011   4.448  -0.035   0.003   0.024
  0.072   0.120  10.595  -0.019  -0.035   4.423   0.017   0.003
 -0.063  -0.018  -0.037   0.019   0.003   0.017  -7.901  -0.216
 -0.049  -0.054  -0.018   0.015   0.024   0.003  -0.216  -7.808
  0.036   0.017   0.013  -0.015  -0.003  -0.005   0.108   0.058
 -0.018  -0.023  -0.033   0.003   0.009   0.013  -0.025  -0.119
  0.078   0.008   0.017  -0.032  -0.001  -0.002   0.147   0.150
 -0.062  -0.018  -0.036   0.019   0.003   0.017  -8.316  -0.213
 -0.048  -0.053  -0.018   0.015   0.023   0.003  -0.213  -8.225
  0.035   0.017   0.012  -0.014  -0.003  -0.004   0.107   0.057
 -0.018  -0.023  -0.032   0.003   0.009   0.013  -0.025  -0.118
  0.077   0.008   0.017  -0.031  -0.001  -0.002   0.145   0.148
  0.021   0.006   0.007  -0.011  -0.004  -0.004   0.038   0.021
  0.042   0.012   0.014  -0.022  -0.008  -0.009   0.075   0.041
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.000  -0.041   0.002   0.002  -0.038  -0.037   0.013  -0.032   0.011   0.038   0.036  -0.012   0.031  -0.012
  0.000   1.989  -0.001   0.002  -0.046  -0.001  -0.033  -0.013   0.006  -0.004   0.017   0.032   0.013  -0.008   0.004  -0.016
 -0.000  -0.001   1.989   0.002  -0.001  -0.046  -0.025  -0.032   0.004   0.001   0.023   0.022   0.031  -0.004   0.001  -0.024
 -0.041   0.002   0.002   0.210   0.025   0.037  -0.298  -0.340   0.186  -0.291   0.115   0.413   0.450  -0.252   0.345  -0.218
  0.002  -0.046  -0.001   0.025   0.199   0.023  -0.319  -0.224  -0.188  -0.070   0.175   0.370   0.289   0.165   0.113  -0.220
  0.002  -0.001  -0.046   0.037   0.023   0.200  -0.455  -0.299   0.073   0.090  -0.044   0.524   0.358  -0.106  -0.056  -0.011
 -0.038  -0.033  -0.025  -0.298  -0.319  -0.455   8.164   0.857   0.171  -0.216   0.928  -7.199  -1.744   0.278   0.036   0.010
 -0.037  -0.013  -0.032  -0.340  -0.224  -0.299   0.857   6.994   0.957   0.040   0.109  -1.719  -5.979  -0.440  -0.545   0.718
  0.013   0.006   0.004   0.186  -0.188   0.073   0.171   0.957   6.699  -0.460   0.754   0.244  -0.447  -5.112   1.027  -1.017
 -0.032  -0.004   0.001  -0.291  -0.070   0.090  -0.216   0.040  -0.460   4.317  -2.127   0.072  -0.524   1.067  -4.298   1.707
  0.011   0.017   0.023   0.115   0.175  -0.044   0.928   0.109   0.754  -2.127   4.577  -0.005   0.690  -0.999   1.658  -3.771
  0.038   0.032   0.022   0.413   0.370   0.524  -7.199  -1.719   0.244   0.072  -0.005   7.422   2.470  -0.679   0.165  -0.734
  0.036   0.013   0.031   0.450   0.289   0.358  -1.744  -5.979  -0.447  -0.524   0.690   2.470   6.143   0.066   1.016  -1.410
 -0.012  -0.008  -0.004  -0.252   0.165  -0.106   0.278  -0.440  -5.112   1.067  -0.999  -0.679   0.066   4.768  -1.500   1.246
  0.031   0.004   0.001   0.345   0.113  -0.056   0.036  -0.545   1.027  -4.298   1.658   0.165   1.016  -1.500   5.105  -1.347
 -0.012  -0.016  -0.024  -0.218  -0.220  -0.011   0.010   0.718  -1.017   1.707  -3.771  -0.734  -1.410   1.246  -1.347   4.053
  0.005   0.004   0.000   0.242   0.096   0.086  -0.965  -0.579   0.140  -0.514   0.175   1.114   0.745  -0.182   0.505  -0.369
 -0.004  -0.003  -0.001  -0.026  -0.006  -0.005   0.122   0.094  -0.078   0.054  -0.091  -0.123  -0.096   0.056  -0.016   0.124
 total augmentation occupancy for first ion, spin component:           2
 -0.002  -0.000  -0.000  -0.008  -0.000  -0.000   0.004   0.006  -0.005   0.000  -0.003  -0.004  -0.005   0.004   0.000   0.003
 -0.000  -0.002  -0.000  -0.000  -0.008   0.000   0.000   0.005   0.010   0.007  -0.003   0.000  -0.006  -0.011  -0.007   0.003
 -0.000  -0.000  -0.002  -0.000   0.000  -0.008   0.010   0.001  -0.006   0.002   0.008  -0.010  -0.000   0.006  -0.002  -0.009
 -0.008  -0.000  -0.000   0.000  -0.006  -0.005   0.063   0.049  -0.017   0.032  -0.092  -0.062  -0.055   0.025  -0.029   0.077
 -0.000  -0.008   0.000  -0.006   0.013  -0.003  -0.003  -0.024  -0.175   0.002  -0.028  -0.008   0.005   0.107  -0.015   0.030
 -0.000   0.000  -0.008  -0.005  -0.003   0.015  -0.119   0.015  -0.017   0.068  -0.167   0.060  -0.020   0.021  -0.048   0.106
  0.004   0.000   0.010   0.063  -0.003  -0.119   4.238  -1.621   0.847  -0.583   2.479  -2.409   1.096  -0.550   0.452  -1.718
  0.006   0.005   0.001   0.049  -0.024   0.015  -1.621   3.819   1.862  -0.872   1.582   1.113  -2.054  -1.376   0.562  -1.037
 -0.005   0.010  -0.006  -0.017  -0.175  -0.017   0.847   1.862   4.960   0.958  -0.084  -0.577  -1.411  -2.855  -0.597   0.017
  0.000   0.007   0.002   0.032   0.002   0.068  -0.583  -0.872   0.958   0.905  -1.246   0.483   0.565  -0.588  -0.138   0.761
 -0.003  -0.003   0.008  -0.092  -0.028  -0.167   2.479   1.582  -0.084  -1.246   2.750  -1.772  -1.062   0.023   0.762  -1.325
 -0.004   0.000  -0.010  -0.062  -0.008   0.060  -2.409   1.113  -0.577   0.483  -1.772   1.249  -0.798   0.419  -0.381   1.240
 -0.005  -0.006  -0.000  -0.055   0.005  -0.020   1.096  -2.054  -1.411   0.565  -1.062  -0.798   0.982   1.011  -0.417   0.752
  0.004  -0.011   0.006   0.025   0.107   0.021  -0.550  -1.376  -2.855  -0.588   0.023   0.419   1.011   1.571   0.394  -0.023
  0.000  -0.007  -0.002  -0.029  -0.015  -0.048   0.452   0.562  -0.597  -0.138   0.762  -0.381  -0.417   0.394  -0.275  -0.483
  0.003   0.003  -0.009   0.077   0.030   0.106  -1.718  -1.037   0.017   0.761  -1.325   1.240   0.752  -0.023  -0.483   0.498
 -0.004  -0.004  -0.004  -0.001   0.004   0.011  -0.066   0.065  -0.041  -0.038  -0.168   0.079  -0.006   0.006   0.076   0.130
  0.002   0.001   0.002  -0.004  -0.003  -0.006   0.004   0.012  -0.058   0.029  -0.016  -0.041  -0.038   0.050  -0.056   0.011


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.309   6.354   5.048  11.711
  2        0.207   6.190   4.950  11.347
  3        0.207   6.191   4.948  11.346
  4        0.204   6.185   4.948  11.337
  5        0.203   6.185   4.947  11.336
  6        0.204   6.186   4.948  11.337
  7        0.202   6.183   4.947  11.331
  8        0.209   6.193   4.946  11.347
  9        0.206   6.189   4.947  11.341
 10        0.203   6.185   4.947  11.335
 11        0.204   6.186   4.948  11.337
 12        0.204   6.185   4.946  11.335
 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   0.689
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.689
 19        0.646   0.046   0.000   0.692
 20        0.647   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.647   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.647   0.046   0.000   0.692
 25        0.642   0.046   0.000   0.688
 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   0.688
 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   0.689
 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        0.647   0.046   0.000   0.692
 38        0.647   0.046   0.000   0.692
 39        0.647   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   1.706   0.000   2.558
 50        0.855   1.713   0.000   2.567
 51        0.853   1.707   0.000   2.560
 52        0.853   1.707   0.000   2.560
 53        0.853   1.708   0.000   2.562
 54        0.853   1.709   0.000   2.562
 55        0.860   1.790   0.000   2.649
 56        0.856   1.781   0.000   2.637
 57        0.857   1.782   0.000   2.639
 58        0.858   1.789   0.000   2.647
 59        0.857   1.786   0.000   2.643
 60        0.858   1.787   0.000   2.645
 61        0.872   1.767   0.000   2.639
 62        0.870   1.764   0.000   2.634
 63        0.870   1.762   0.000   2.632
 64        0.870   1.763   0.000   2.633
 65        0.871   1.764   0.000   2.635
 66        0.871   1.765   0.000   2.636
 67        0.859   1.773   0.000   2.632
 68        0.859   1.777   0.000   2.636
 69        0.859   1.775   0.000   2.634
 70        0.860   1.779   0.000   2.639
 71        0.859   1.776   0.000   2.635
 72        0.859   1.779   0.000   2.638
 73        0.871   1.762   0.000   2.634
 74        0.871   1.763   0.000   2.634
 75        0.870   1.759   0.000   2.629
 76        0.871   1.761   0.000   2.632
 77        0.871   1.763   0.000   2.634
 78        0.871   1.762   0.000   2.633
 79        0.871   1.786   0.000   2.656
 80        0.871   1.786   0.000   2.657
 81        0.869   1.781   0.000   2.651
 82        0.870   1.784   0.000   2.654
 83        0.871   1.785   0.000   2.656
 84        0.870   1.785   0.000   2.655
 85        0.861   1.689   0.000   2.549
 86        0.860   1.687   0.000   2.547
 87        0.859   1.682   0.000   2.541
 88        0.861   1.687   0.000   2.548
 89        0.861   1.687   0.000   2.547
 90        0.861   1.688   0.000   2.549
 91        0.852   1.704   0.000   2.556
 92        0.854   1.710   0.000   2.564
 93        0.853   1.708   0.000   2.561
 94        0.853   1.709   0.000   2.562
 95        0.853   1.708   0.000   2.562
 96        0.853   1.707   0.000   2.560
 97        0.858   1.789   0.000   2.647
 98        0.858   1.782   0.000   2.640
 99        0.858   1.791   0.000   2.649
100        0.857   1.785   0.000   2.643
101        0.858   1.789   0.000   2.647
102        0.858   1.788   0.000   2.646
103        0.871   1.765   0.000   2.637
104        0.872   1.766   0.000   2.638
105        0.872   1.768   0.000   2.640
106        0.872   1.767   0.000   2.638
107        0.872   1.767   0.000   2.639
108        0.872   1.765   0.000   2.637
109        0.860   1.780   0.000   2.639
110        0.860   1.775   0.000   2.636
111        0.860   1.781   0.000   2.641
112        0.858   1.774   0.000   2.633
113        0.860   1.781   0.000   2.641
114        0.859   1.778   0.000   2.637
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   1.760   0.000   2.631
120        0.871   1.760   0.000   2.631
121        0.871   1.781   0.000   2.653
122        0.870   1.785   0.000   2.655
123        0.870   1.785   0.000   2.655
124        0.870   1.785   0.000   2.655
125        0.870   1.784   0.000   2.654
126        0.870   1.784   0.000   2.654
127        0.862   1.692   0.000   2.554
128        0.861   1.688   0.000   2.549
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   1.688   0.000   2.549
133        1.550   3.573   0.000   5.122
134        1.550   3.578   0.000   5.127
135        1.551   3.561   0.000   5.112
136        1.549   3.572   0.000   5.121
137        1.549   3.573   0.000   5.122
138        1.549   3.573   0.000   5.122
139        1.564   3.599   0.000   5.163
140        1.567   3.603   0.000   5.170
141        1.565   3.579   0.000   5.144
142        1.564   3.596   0.000   5.160
143        1.564   3.597   0.000   5.160
144        1.564   3.597   0.000   5.161
145        1.569   3.558   0.000   5.128
146        1.569   3.577   0.000   5.146
147        1.569   3.573   0.000   5.142
148        1.570   3.571   0.000   5.141
149        1.569   3.572   0.000   5.142
150        1.570   3.572   0.000   5.141
151        1.554   3.549   0.000   5.104
152        1.551   3.572   0.000   5.123
153        1.549   3.572   0.000   5.122
154        1.550   3.574   0.000   5.123
155        1.550   3.572   0.000   5.122
156        1.549   3.571   0.000   5.120
157        1.567   3.593   0.000   5.160
158        1.564   3.602   0.000   5.166
159        1.564   3.598   0.000   5.162
160        1.564   3.597   0.000   5.162
161        1.564   3.597   0.000   5.161
162        1.564   3.597   0.000   5.161
163        1.569   3.572   0.000   5.141
164        1.569   3.573   0.000   5.142
165        1.569   3.574   0.000   5.143
166        1.569   3.573   0.000   5.142
167        1.570   3.572   0.000   5.142
168        1.569   3.573   0.000   5.142
169        1.603   3.301   0.000   4.904
------------------------------------------------
tot      156.047 355.488  59.470 571.004
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.015   2.526   2.552
  2        0.029   0.035   4.314   4.378
  3       -0.030  -0.034  -4.321  -4.385
  4        0.029   0.033   4.326   4.388
  5        0.029   0.033   4.326   4.388
  6       -0.029  -0.033  -4.325  -4.387
  7       -0.029  -0.033  -4.329  -4.390
  8       -0.030  -0.034  -4.318  -4.382
  9        0.029   0.033   4.312   4.374
 10       -0.029  -0.033  -4.327  -4.389
 11       -0.029  -0.033  -4.327  -4.389
 12        0.029   0.033   4.322   4.384
 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  -0.003   0.000  -0.003
 51       -0.001   0.002   0.000   0.001
 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  -0.006
 56       -0.001  -0.006   0.000  -0.007
 57       -0.000   0.003   0.000   0.002
 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  -0.004
 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  -0.004   0.000  -0.005
 68       -0.000  -0.003   0.000  -0.003
 69        0.000   0.003   0.000   0.003
 70       -0.000  -0.003   0.000  -0.003
 71       -0.000  -0.003   0.000  -0.003
 72        0.000   0.003   0.000   0.003
 73        0.000   0.003   0.000   0.004
 74       -0.000  -0.004   0.000  -0.004
 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  -0.003   0.000  -0.003
 80       -0.000   0.003   0.000   0.002
 81       -0.000  -0.004   0.000  -0.004
 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  -0.010
 86        0.002   0.010   0.000   0.012
 87       -0.003  -0.014   0.000  -0.017
 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  -0.001   0.000  -0.001
 92       -0.000   0.002   0.000   0.001
 93        0.000  -0.002   0.000  -0.002
 94        0.000  -0.002   0.000  -0.002
 95       -0.000   0.001   0.000   0.000
 96        0.000  -0.002   0.000  -0.002
 97        0.000   0.004   0.000   0.005
 98        0.000  -0.000   0.000   0.000
 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   0.001   0.000   0.001
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   0.001   0.000   0.001
109        0.000   0.003   0.000   0.003
110       -0.000  -0.003   0.000  -0.003
111       -0.000  -0.003   0.000  -0.004
112        0.000   0.003   0.000   0.003
113        0.000   0.003   0.000   0.004
114       -0.000  -0.003   0.000  -0.003
115       -0.000  -0.001   0.000  -0.001
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   0.002   0.000   0.002
120       -0.000  -0.003   0.000  -0.004
121       -0.000  -0.003   0.000  -0.003
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        0.001   0.007   0.000   0.008
128       -0.002  -0.011   0.000  -0.013
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  -0.004
135       -0.001  -0.006   0.000  -0.008
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   0.002
139        0.000   0.013   0.000   0.014
140       -0.001  -0.018   0.000  -0.019
141       -0.006  -0.026   0.000  -0.032
142        0.000   0.011   0.000   0.011
143       -0.000  -0.011   0.000  -0.011
144        0.000   0.011   0.000   0.011
145        0.001  -0.013   0.000  -0.013
146       -0.003  -0.026   0.000  -0.029
147       -0.003  -0.022   0.000  -0.026
148        0.003   0.022   0.000   0.026
149       -0.003  -0.022   0.000  -0.026
150       -0.003  -0.022   0.000  -0.026
151       -0.002  -0.015   0.000  -0.016
152        0.001   0.004   0.000   0.004
153       -0.001  -0.003   0.000  -0.004
154       -0.001  -0.002   0.000  -0.003
155        0.001   0.001   0.000   0.002
156       -0.001  -0.002   0.000  -0.003
157       -0.000  -0.011   0.000  -0.011
158        0.001   0.012   0.000   0.013
159       -0.000  -0.012   0.000  -0.013
160       -0.000  -0.012   0.000  -0.012
161        0.000   0.012   0.000   0.012
162       -0.000  -0.011   0.000  -0.011
163       -0.003  -0.025   0.000  -0.028
164        0.003   0.024   0.000   0.027
165        0.003   0.019   0.000   0.023
166       -0.003  -0.022   0.000  -0.026
167        0.003   0.022   0.000   0.025
168        0.003   0.022   0.000   0.026
169        0.003   0.181   0.000   0.183
------------------------------------------------
tot       -0.034   0.018  -1.820  -1.836
 
    FORLOC:  cpu time    0.2503: real time    0.2505
    FORNL :  cpu time   36.1964: real time   36.2788
    STRESS:  cpu time   45.4765: real time   45.6820
    FORCOR:  cpu time    1.0138: real time    1.0156
    OFIELD:  cpu time    0.0023: real time    0.0023

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

         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)  -11.86526

 E6    (eV) :    -8.0323
 E8    (eV) :    -3.8330
 % E8        : 32.30
    FORVDW:  cpu time    1.1778: real time    1.1802

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   484.43226   484.43226   484.43226
  Ewald  120082.46718-11857.21533-12072.29314   209.54383  -855.85630   -44.17312
  Hartree129690.62529  6438.89406  6234.44862   135.94645  -890.57830   -48.94212
  E(xc)   -3413.34775 -3435.94199 -3436.08557     0.27075     0.25029    -0.04341
  Local  ************ -3512.35813 -3087.48539  -344.02250  1746.00602    95.95991
  n-local -1781.87080 -1735.07785 -1736.27720     1.28344     1.05780     2.39850
  augment  1396.26640  1399.53708  1397.35835    -0.39857     0.71599    -2.43342
  Kinetic 11873.23581 12220.59804 12217.71415    -2.71329    -0.98620    -4.17160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.32372    -6.69620    -6.69768     0.00692     0.02565     0.01530
  -------------------------------------------------------------------------------------
  Total      -2.79121    -3.82807    -4.88560    -0.08296     0.63494    -1.38997
  in kB      -0.76360    -1.04725    -1.33656    -0.02270     0.17370    -0.38026
  external pressure =       -1.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  length of vectors
    13.969500000 22.002200000 22.002200000     0.071584523  0.052481669  0.052481669


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.117E+03 -.642E+03 0.629E+01   -.115E+03 0.647E+03 -.411E+01   -.220E+01 -.509E+01 -.224E+01
   -.305E+02 0.422E+03 0.751E+03   0.289E+02 -.422E+03 -.749E+03   0.162E+01 -.216E+00 -.226E+01
   -.133E+02 0.525E+03 -.733E+03   0.119E+02 -.524E+03 0.730E+03   0.133E+01 -.175E+01 0.236E+01
   0.457E+02 -.850E+03 0.329E+02   -.444E+02 0.848E+03 -.323E+02   -.129E+01 0.198E+01 -.653E+00
   0.412E+02 0.379E+03 -.751E+03   -.399E+02 -.379E+03 0.749E+03   -.131E+01 -.457E+00 0.191E+01
   0.442E+02 0.451E+03 0.709E+03   -.429E+02 -.449E+03 -.708E+03   -.131E+01 -.144E+01 -.132E+01
   -.587E+02 -.855E+03 -.222E+02   0.572E+02 0.853E+03 0.219E+02   0.155E+01 0.230E+01 0.364E+00
   -.845E+02 0.459E+03 0.805E+03   0.823E+02 -.458E+03 -.803E+03   0.217E+01 -.273E+00 -.227E+01
   -.838E+02 0.494E+03 -.725E+03   0.821E+02 -.492E+03 0.724E+03   0.172E+01 -.142E+01 0.142E+01
   0.390E+02 -.850E+03 0.467E+02   -.376E+02 0.848E+03 -.461E+02   -.139E+01 0.193E+01 -.637E+00
   0.446E+02 0.392E+03 -.751E+03   -.432E+02 -.392E+03 0.749E+03   -.145E+01 -.522E+00 0.207E+01
   0.407E+02 0.459E+03 0.720E+03   -.393E+02 -.457E+03 -.718E+03   -.146E+01 -.156E+01 -.141E+01
   -.567E+02 0.305E+02 -.480E+02   0.623E+02 -.322E+02 0.485E+02   -.558E+01 0.171E+01 -.552E+00
   -.529E+02 -.563E+02 0.284E+01   0.586E+02 0.576E+02 -.172E+01   -.561E+01 -.134E+01 -.112E+01
   -.564E+02 0.283E+02 0.508E+02   0.620E+02 -.279E+02 -.526E+02   -.558E+01 -.410E+00 0.177E+01
   0.574E+02 0.300E+02 0.453E+02   -.630E+02 -.317E+02 -.458E+02   0.558E+01 0.171E+01 0.532E+00
   0.576E+02 -.549E+02 0.352E+01   -.632E+02 0.562E+02 -.473E+01   0.558E+01 -.136E+01 0.121E+01
   0.577E+02 0.246E+02 -.486E+02   -.632E+02 -.242E+02 0.503E+02   0.558E+01 -.373E+00 -.177E+01
   0.410E+02 -.110E+02 0.653E+02   -.443E+02 0.141E+02 -.688E+02   0.333E+01 -.316E+01 0.347E+01
   0.403E+02 0.632E+02 -.249E+02   -.436E+02 -.679E+02 0.240E+02   0.326E+01 0.467E+01 0.899E+00
   0.410E+02 -.513E+02 -.445E+02   -.444E+02 0.528E+02 0.489E+02   0.336E+01 -.146E+01 -.444E+01
   -.392E+02 -.759E+01 -.657E+02   0.425E+02 0.107E+02 0.693E+02   -.330E+01 -.308E+01 -.358E+01
   -.385E+02 0.599E+02 0.288E+02   0.418E+02 -.646E+02 -.279E+02   -.330E+01 0.465E+01 -.862E+00
   -.392E+02 -.527E+02 0.395E+02   0.425E+02 0.543E+02 -.440E+02   -.329E+01 -.156E+01 0.447E+01
   0.556E+02 -.818E+01 0.843E+02   -.612E+02 0.667E+01 -.851E+02   0.556E+01 0.153E+01 0.841E+00
   0.563E+02 0.714E+02 -.323E+02   -.618E+02 -.714E+02 0.341E+02   0.552E+01 -.221E-01 -.174E+01
   0.591E+02 -.640E+02 -.479E+02   -.646E+02 0.655E+02 0.470E+02   0.553E+01 -.150E+01 0.928E+00
   -.562E+02 -.657E+01 -.762E+02   0.618E+02 0.506E+01 0.770E+02   -.553E+01 0.151E+01 -.807E+00
   -.557E+02 0.674E+02 0.340E+02   0.612E+02 -.674E+02 -.357E+02   -.553E+01 -.783E-01 0.173E+01
   -.556E+02 -.628E+02 0.426E+02   0.612E+02 0.643E+02 -.417E+02   -.553E+01 -.147E+01 -.923E+00
   -.583E+02 0.312E+02 -.508E+02   0.638E+02 -.329E+02 0.514E+02   -.556E+01 0.177E+01 -.581E+00
   -.602E+02 -.560E+02 0.108E+01   0.658E+02 0.573E+02 0.130E+00   -.560E+01 -.126E+01 -.120E+01
   -.577E+02 0.264E+02 0.495E+02   0.633E+02 -.261E+02 -.513E+02   -.558E+01 -.375E+00 0.178E+01
   0.572E+02 0.305E+02 0.460E+02   -.627E+02 -.322E+02 -.466E+02   0.558E+01 0.174E+01 0.571E+00
   0.568E+02 -.549E+02 0.273E+01   -.624E+02 0.562E+02 -.396E+01   0.558E+01 -.135E+01 0.122E+01
   0.566E+02 0.233E+02 -.476E+02   -.621E+02 -.229E+02 0.494E+02   0.558E+01 -.396E+00 -.179E+01
   0.384E+02 -.102E+02 0.708E+02   -.417E+02 0.132E+02 -.744E+02   0.323E+01 -.308E+01 0.363E+01
   0.392E+02 0.628E+02 -.258E+02   -.425E+02 -.674E+02 0.249E+02   0.328E+01 0.465E+01 0.886E+00
   0.394E+02 -.527E+02 -.423E+02   -.427E+02 0.543E+02 0.468E+02   0.328E+01 -.155E+01 -.447E+01
   -.404E+02 -.842E+01 -.667E+02   0.437E+02 0.115E+02 0.703E+02   -.327E+01 -.310E+01 -.358E+01
   -.409E+02 0.612E+02 0.264E+02   0.442E+02 -.658E+02 -.255E+02   -.328E+01 0.464E+01 -.908E+00
   -.409E+02 -.529E+02 0.380E+02   0.441E+02 0.545E+02 -.425E+02   -.329E+01 -.158E+01 0.446E+01
   0.564E+02 -.844E+01 0.757E+02   -.619E+02 0.697E+01 -.765E+02   0.555E+01 0.147E+01 0.736E+00
   0.559E+02 0.703E+02 -.324E+02   -.614E+02 -.702E+02 0.341E+02   0.553E+01 -.718E-01 -.171E+01
   0.540E+02 -.615E+02 -.457E+02   -.595E+02 0.630E+02 0.448E+02   0.553E+01 -.148E+01 0.919E+00
   -.559E+02 -.517E+01 -.757E+02   0.614E+02 0.361E+01 0.765E+02   -.551E+01 0.157E+01 -.828E+00
   -.564E+02 0.683E+02 0.328E+02   0.620E+02 -.682E+02 -.345E+02   -.553E+01 -.567E-01 0.170E+01
   -.566E+02 -.616E+02 0.421E+02   0.621E+02 0.631E+02 -.412E+02   -.553E+01 -.145E+01 -.901E+00
   0.401E+01 -.194E+03 0.226E+03   -.203E+01 0.199E+03 -.229E+03   -.197E+01 -.488E+01 0.252E+01
   0.180E+01 0.297E+03 0.609E+02   0.336E+00 -.301E+03 -.638E+02   -.214E+01 0.476E+01 0.294E+01
   0.153E+02 -.871E+02 -.311E+03   -.130E+02 0.873E+02 0.316E+03   -.225E+01 -.206E+00 -.571E+01
   -.459E+00 -.193E+03 -.218E+03   -.152E+01 0.198E+03 0.220E+03   0.198E+01 -.479E+01 -.261E+01
   0.122E+01 0.283E+03 -.557E+02   -.321E+01 -.288E+03 0.585E+02   0.199E+01 0.467E+01 -.284E+01
   0.884E+00 -.935E+02 0.275E+03   -.288E+01 0.933E+02 -.281E+03   0.200E+01 0.141E+00 0.547E+01
   -.324E+02 -.565E+01 -.258E+03   0.322E+02 0.605E+01 0.259E+03   0.199E+00 -.398E+00 -.882E+00
   -.145E+02 -.185E+03 0.144E+03   0.140E+02 0.186E+03 -.145E+03   0.531E+00 -.892E+00 0.815E+00
   -.239E+02 0.212E+03 0.104E+03   0.237E+02 -.213E+03 -.105E+03   0.251E+00 0.793E+00 0.291E+00
   0.258E+02 -.141E+02 0.224E+03   -.253E+02 0.143E+02 -.225E+03   -.459E+00 -.183E+00 0.951E+00
   0.264E+02 -.188E+03 -.124E+03   -.260E+02 0.189E+03 0.124E+03   -.474E+00 -.747E+00 -.629E+00
   0.272E+02 0.199E+03 -.986E+02   -.268E+02 -.200E+03 0.989E+02   -.454E+00 0.898E+00 -.321E+00
   -.101E+03 0.238E+02 -.164E+03   0.103E+03 -.242E+02 0.165E+03   -.146E+01 0.431E+00 -.772E+00
   -.909E+02 -.150E+03 0.775E+02   0.924E+02 0.151E+03 -.777E+02   -.145E+01 -.923E+00 0.149E+00
   -.994E+02 0.137E+03 0.103E+03   0.101E+03 -.137E+03 -.104E+03   -.152E+01 0.385E+00 0.781E+00
   0.103E+03 0.235E+02 0.153E+03   -.104E+03 -.240E+02 -.154E+03   0.144E+01 0.451E+00 0.761E+00
   0.103E+03 -.148E+03 -.571E+02   -.104E+03 0.149E+03 0.571E+02   0.144E+01 -.909E+00 -.682E-02
   0.105E+03 0.123E+03 -.961E+02   -.106E+03 -.124E+03 0.969E+02   0.145E+01 0.433E+00 -.779E+00
   -.256E+01 -.440E+02 -.101E+03   0.266E+01 0.440E+02 0.101E+03   -.108E+00 -.140E-02 -.355E+00
   0.241E+01 -.520E+02 0.885E+02   -.224E+01 0.523E+02 -.886E+02   -.145E+00 -.362E+00 0.154E+00
   -.411E+01 0.100E+03 0.412E+01   0.429E+01 -.101E+03 -.431E+01   -.183E+00 0.224E+00 0.179E+00
   0.388E+01 -.466E+02 0.783E+02   -.402E+01 0.466E+02 -.787E+02   0.144E+00 0.111E-01 0.327E+00
   0.418E+01 -.452E+02 -.776E+02   -.431E+01 0.455E+02 0.777E+02   0.132E+00 -.320E+00 -.131E+00
   0.857E+01 0.888E+02 0.485E+01   -.869E+01 -.890E+02 -.466E+01   0.137E+00 0.212E+00 -.174E+00
   0.102E+03 -.689E+02 0.189E+03   -.103E+03 0.694E+02 -.190E+03   0.313E+00 -.559E+00 0.634E+00
   0.992E+02 0.200E+03 -.368E+02   -.995E+02 -.201E+03 0.366E+02   0.273E+00 0.817E+00 0.190E+00
   0.102E+03 -.127E+03 -.166E+03   -.103E+03 0.127E+03 0.167E+03   0.308E+00 -.235E+00 -.800E+00
   -.967E+02 -.592E+02 -.184E+03   0.970E+02 0.598E+02 0.185E+03   -.302E+00 -.518E+00 -.599E+00
   -.936E+02 0.187E+03 0.474E+02   0.940E+02 -.188E+03 -.472E+02   -.315E+00 0.773E+00 -.155E+00
   -.965E+02 -.130E+03 0.144E+03   0.968E+02 0.130E+03 -.145E+03   -.308E+00 -.260E+00 0.757E+00
   0.127E+03 -.896E+02 0.229E+03   -.129E+03 0.894E+02 -.229E+03   0.148E+01 0.223E+00 0.385E+00
   0.125E+03 0.248E+03 -.384E+02   -.127E+03 -.248E+03 0.388E+02   0.146E+01 0.257E+00 -.383E+00
   0.133E+03 -.155E+03 -.211E+03   -.135E+03 0.156E+03 0.211E+03   0.149E+01 -.661E+00 -.763E-01
   -.123E+03 -.817E+02 -.225E+03   0.125E+03 0.815E+02 0.225E+03   -.145E+01 0.269E+00 -.353E+00
   -.122E+03 0.233E+03 0.455E+02   0.123E+03 -.233E+03 -.459E+02   -.146E+01 0.160E+00 0.397E+00
   -.123E+03 -.154E+03 0.184E+03   0.124E+03 0.154E+03 -.183E+03   -.147E+01 -.439E+00 -.443E-01
   0.416E+02 0.301E+02 -.320E+03   -.450E+02 -.287E+02 0.325E+03   0.340E+01 -.147E+01 -.513E+01
   0.569E+02 -.277E+03 0.166E+03   -.606E+02 0.281E+03 -.169E+03   0.368E+01 -.367E+01 0.389E+01
   0.510E+02 0.271E+03 0.189E+03   -.545E+02 -.276E+03 -.190E+03   0.353E+01 0.477E+01 0.103E+01
   -.394E+02 0.266E+02 0.315E+03   0.428E+02 -.252E+02 -.320E+03   -.345E+01 -.137E+01 0.516E+01
   -.389E+02 -.287E+03 -.136E+03   0.423E+02 0.291E+03 0.140E+03   -.347E+01 -.378E+01 -.373E+01
   -.386E+02 0.259E+03 -.180E+03   0.420E+02 -.264E+03 0.181E+03   -.346E+01 0.512E+01 -.135E+01
   -.243E+02 -.195E+03 0.255E+03   0.262E+02 0.200E+03 -.258E+03   -.195E+01 -.491E+01 0.224E+01
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 -----------------------------------------------------------------------------------------------
   0.313E+01 0.258E+02 0.899E+01   -.512E-12 -.136E-11 0.153E-11   -.313E+01 -.258E+02 -.900E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.94126      1.31462     12.75669         0.006921     -0.002571      0.017776
      1.19242     -0.61426     11.77828         0.008166      0.009197      0.016330
      3.56546     -0.51757     13.68230        -0.002532     -0.006407     -0.006772
      1.12042     12.10987      6.40547        -0.004081     -0.024292      0.002244
      5.77310     10.42512      7.28880        -0.003011      0.012227     -0.014967
      3.44522     10.49306      5.38358        -0.007324      0.014053      0.018056
     12.83858      1.10575     12.65115         0.006293     -0.017617     -0.004043
      8.18494     -0.58512     11.74570         0.006153      0.012299      0.013243
     10.52256     -0.52015     13.67561         0.007568      0.010346     -0.016583
      8.09570     12.10707      6.38029        -0.005619     -0.018262     -0.005513
     12.75497     10.40079      7.28998        -0.005342      0.001602     -0.020092
     10.42256     10.47718      5.36311        -0.003790      0.005211      0.015262
      1.51842     -0.04202     17.37569         0.000801      0.001990     -0.004284
      3.88354      4.02185     10.36028         0.020592     -0.008800      0.000051
      6.18712     -3.96623     10.33015        -0.001318      0.005520     -0.003764
      5.44555     10.95932      1.65261        -0.006704      0.005275     -0.002031
      3.15692     15.11580      8.65171         0.000367     -0.000150     -0.000241
      0.82175      6.96152      8.74442         0.006648     -0.003484      0.001246
      0.07168      4.83946      8.52855         0.012526     -0.004182      0.013340
      2.41983     -6.03442     10.62234        -0.002457     -0.000830      0.000895
      4.68295      1.23547     18.93427        -0.003451      0.008870     -0.008853
      6.94290     15.86581     10.56289         0.003821      0.003132     -0.003899
      4.60655      4.92929      8.43308         0.012930      0.003011     -0.003248
      2.26993     12.23160      0.05784        -0.000008      0.001674      0.001090
      6.03816      2.87094      9.62999        -0.005295      0.007550      0.015217
      1.44948     -4.06275     11.77286         0.002028      0.004288     -0.002815
      3.75617      1.28573     16.63962         0.001205      0.003028     -0.006773
      0.89124     13.86192      9.42464        -0.002520     -0.001488     -0.004400
      5.56050      6.91442      7.29791         0.004366      0.007320     -0.001155
      3.22829     12.23358      2.34445        -0.000727     -0.003645      0.000195
      8.48305     -0.01636     17.34167        -0.002978      0.008521     -0.005730
     10.78520      4.03633     10.40927        -0.014157     -0.002900      0.004334
     13.13665     -4.03387     10.31872         0.002955      0.003090      0.002934
     12.46067     10.94641      1.67327        -0.003673      0.002405      0.006225
     10.11766     15.06685      8.64664        -0.002654     -0.006877     -0.003865
      7.78454      6.96998      8.73346        -0.007140      0.002627     -0.006174
      7.02158      4.83295      8.47594        -0.004963     -0.004208      0.009232
      9.35884     -6.07700     10.61747        -0.002937      0.001253     -0.004184
     11.70668      1.22635     18.99931        -0.005212     -0.000460     -0.000508
     13.89288     15.83752     10.56894         0.000805     -0.003602     -0.001806
     11.56158      4.91923      8.44757        -0.006649     -0.001257      0.001336
      9.22521     12.23649      0.02624        -0.002857      0.000478     -0.004384
     13.08774      2.85438      9.66381         0.015963     -0.000444      0.016897
      8.39411     -4.09432     11.75381         0.004213     -0.000132      0.003926
     10.74371      1.22690     16.71446        -0.003211     -0.002854     -0.003482
      7.88951     13.87620      9.42751         0.001961      0.005195     -0.007547
     12.52796      6.89577      7.30671        -0.005020     -0.001493      0.006916
     10.19263     12.22091      2.30490        -0.003955     -0.006649     -0.005340
      0.94479      2.29174     10.63734         0.016212     -0.011344      0.013586
      3.25986     -2.91254     11.72871         0.003462      0.005909     -0.003407
      5.58600      0.69574     15.68149        -0.002241     -0.003018     -0.006571
      6.07305     13.34677      8.41680        -0.001769      0.000686     -0.001887
      3.74212      8.05272      7.34193         0.000649      0.002619     -0.000787
      1.41222     11.62782      3.31305        -0.004846      0.001594      0.001948
      6.94224      0.32704     15.90769         0.003135      0.002180     -0.003111
      2.32834      2.62564     10.81203         0.015928      0.007040     -0.001715
      4.62332     -2.89214     11.31608         0.000390      0.002116     -0.002763
      0.04614     11.26621      3.10187        -0.004227      0.002447      0.000005
      4.70613     13.71267      8.21483        -0.000739      0.003209      0.001708
      2.37492      8.04427      7.75814         0.003033     -0.006181      0.000708
      0.47892      0.26478     17.25935         0.000165      0.004111      0.003159
      2.84144      3.76875     10.16660         0.008844     -0.004038     -0.000820
      5.14905     -4.02363     10.65734         0.005697     -0.001445     -0.006969
      6.48566     11.26596      1.76512        -0.001278      0.009141     -0.004354
      4.19519     14.85675      8.86004         0.003888      0.002436      0.001706
      1.86038      6.91031      8.41687         0.007486     -0.004067     -0.000521
      6.67086      0.62067     18.33508        -0.002549      0.001090     -0.004885
      2.06210      4.59077      9.35089         0.019478     -0.005885      0.006633
      4.39013     -5.16453     10.38670         0.002717      0.001557     -0.003273
      0.29368     11.59708      0.67859        -0.000619      0.002564      0.001055
      4.96561     15.65755      9.70394         0.002661      0.001408     -0.000185
      2.63033      5.77764      8.67965         0.012919     -0.000331      0.000608
      0.70448      4.23732      9.18358         0.012830     -0.000374      0.005144
      3.03859     -5.15250     10.79666        -0.001052     -0.002048     -0.002125
      5.32256      0.96381     18.09247        -0.001994      0.007084     -0.004631
      6.31467     15.28039      9.88917         0.002894      0.002830     -0.001972
      3.98051      5.80716      8.26575         0.010289      0.002791     -0.003462
      1.64532     11.94133      0.90454        -0.003532      0.000471      0.000069
      0.16520      3.12623      9.80757         0.005903      0.003047      0.005153
      2.49019     -4.05985     11.44641         0.003842      0.000071     -0.004963
      4.79588      1.00296     16.80712        -0.005277      0.008345     -0.003522
      6.85038     14.16503      9.26530         0.001666      0.003933     -0.002557
      4.51951      6.90828      7.62250         0.007350      0.002019     -0.001954
      2.18736     11.95335      2.17906         0.000897      0.001700      0.000866
      0.86529     -0.11394     14.85846         0.006428     -0.001928      0.003368
      3.22632      1.83467     11.67527         0.024343     -0.001516      0.013953
      5.52532     -1.73185     11.51994         0.005590      0.014353     -0.002300
      6.10550     10.88913      4.17410        -0.005110      0.001343     -0.008097
      3.79070     12.95024      7.34727        -0.002690      0.005468      0.004710
      1.46250      9.18008      7.54127        -0.003370     -0.007365      0.002876
      7.83477      2.32499     10.65862         0.000113     -0.003576      0.007160
     10.21182     -2.95468     11.72192         0.006817      0.001850      0.004303
     12.55842      0.62191     15.74320        -0.000458      0.003469     -0.000871
     13.04592     13.31860      8.41656        -0.005107     -0.003146     -0.001344
     10.71449      8.04164      7.33535        -0.004744     -0.002647     -0.002156
      8.38043     11.61812      3.28203        -0.006027     -0.001765     -0.003354
     13.92733      0.26856     15.95188        -0.001592      0.004009      0.004215
      9.20814      2.67200     10.86031        -0.001500     -0.002034      0.001913
     11.57878     -2.95623     11.30489         0.004169     -0.004077      0.002484
      7.01062     11.26568      3.07408        -0.006226      0.002149     -0.006241
     11.67835     13.67587      8.20826        -0.005060     -0.003036     -0.000263
      9.34620      8.04284      7.74800        -0.007595     -0.002802     -0.004579
      7.44789      0.30273     17.21951        -0.005185      0.006729     -0.002650
      9.74206      3.79553     10.20274        -0.009736     -0.001229     -0.000314
     12.09876     -4.08646     10.64712         0.002888     -0.006539      0.000749
     13.49793     11.25911      1.79279         0.001763      0.004512      0.000699
     11.15559     14.80981      8.85774         0.001671     -0.003557      0.000030
      8.82246      6.91351      8.40567        -0.003057     -0.001794     -0.003439
     13.68323      0.59670     18.37522        -0.001352      0.002682      0.002164
      8.98950      4.60253      9.34952        -0.006349     -0.003942      0.002690
     11.33472     -5.22021     10.38350         0.002973     -0.000994      0.000514
      7.24577     11.60564      0.64554        -0.003911      0.007186     -0.005047
     11.91791     15.60747      9.70784        -0.002469     -0.001852     -0.001201
      9.58211      5.77533      8.67376        -0.009768     -0.002987      0.002629
      7.63603      4.24623      9.16123        -0.009314     -0.003020      0.005170
      9.98142     -5.19731     10.78958        -0.001207     -0.000634      0.002153
     12.33016      0.93691     18.15157        -0.001846      0.000661     -0.002011
     13.27109     15.24634      9.89408        -0.000890     -0.002282     -0.002305
     10.93720      5.79718      8.27122        -0.005394     -0.002200      0.002250
      8.60082     11.94244      0.87172        -0.004483      0.004535     -0.001330
      7.07912      3.14747      9.79696        -0.011826      0.006234      0.005491
      9.43657     -4.09909     11.43298         0.001617     -0.005191      0.002215
     11.78492      0.94687     16.87826        -0.000560     -0.000400     -0.002013
     13.81808     14.13997      9.26624         0.001640     -0.003961     -0.002008
     11.48482      6.89407      7.62584         0.000122     -0.003981      0.001050
      9.14949     11.94527      2.14393        -0.000546     -0.003166     -0.003110
      7.83831     -0.09833     14.82125        -0.003077      0.000767     -0.002751
     10.12942      1.91260     11.72450        -0.006433      0.004691     -0.005042
     12.48810     -1.82105     11.51731         0.005726     -0.005578     -0.002148
     13.10603     10.88265      4.19378        -0.001554      0.000869     -0.003134
     10.77225     12.92180      7.32692        -0.003731      0.000244      0.000904
      8.44022      9.18299      7.52782        -0.006213     -0.003743     -0.001819
      0.34542      1.22572     11.19628         0.018740      0.005412      0.012751
      2.67166     -1.89592     12.38713         0.002308      0.003206     -0.002120
      5.00938      0.73296     14.45448        -0.002844      0.001895     -0.005347
      6.65232     12.26812      7.85854         0.001826     -0.000820     -0.007636
      4.32234      9.07633      6.69058         0.001537      0.005779     -0.001629
      1.99365     11.68758      4.52472         0.001941      0.000723      0.003434
      0.40943     -0.08432     13.64561        -0.004720      0.001878      0.003058
      2.72265      0.86500     12.35029         0.015215      0.011018      0.008774
      5.11328     -0.69048     12.17168         0.004846     -0.000177     -0.006783
      6.54293     10.96042      5.39326        -0.007151      0.007001     -0.003699
      4.22360     11.86066      6.79255        -0.003655      0.002328      0.003328
      1.89854     10.20873      6.88389         0.000239     -0.005114      0.001305
      4.47961      2.12793     11.74024         0.003834     -0.001984      0.004166
      6.71169     -1.79846     11.04945        -0.000453      0.011265     -0.013977
      2.06932     -0.45742     15.10676         0.000351     -0.000569      0.003546
      2.59331     13.35021      7.15982        -0.014978      0.001859      0.003159
      0.26544      9.13997      7.98249        -0.009106     -0.005172     -0.000390
      4.91049     10.51511      3.92785        -0.017723      0.002242     -0.001194
      7.22400      1.24262     11.19017        -0.012596      0.000874      0.000500
      9.63128     -1.93835     12.37958         0.002736      0.005050      0.001575
     11.97291      0.67676     14.53253        -0.001071      0.001815     -0.005909
     13.63149     12.24330      7.86064        -0.000149     -0.007102     -0.004368
     11.30020      9.05994      6.68203        -0.001683      0.002025      0.000119
      8.96831     11.66751      4.49088        -0.001097     -0.003874      0.001258
      7.37714     -0.11210     13.61456        -0.001879     -0.018774      0.004247
      9.70363      0.81388     12.26085        -0.008566     -0.004102      0.007600
     12.05392     -0.78970     12.17215        -0.000371      0.000431     -0.003431
     13.54289     10.93890      5.41211         0.000852     -0.000932      0.000513
     11.20829     11.83482      6.77170        -0.001939     -0.003817      0.001444
      8.87489     10.20211      6.85394        -0.004607     -0.003269     -0.003751
     11.32477      2.31532     11.91561         0.004793     -0.009872     -0.003204
     13.68519     -1.86133     11.07404         0.011345     -0.003674      0.008173
      9.03199     -0.46813     15.08256         0.013568     -0.004771      0.000552
      9.57902     13.32916      7.12772        -0.014349     -0.002967     -0.004171
      7.24786      9.15645      7.98107        -0.014554      0.001815     -0.001481
     11.91023     10.51492      3.93804        -0.013830     -0.002419      0.002025
      6.69028      2.58952     13.43904         0.006799     -0.029245      0.003194
 -----------------------------------------------------------------------------------
    total drift:                               -0.002570     -0.000472     -0.002159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1272.13071571 eV

  energy  without entropy=    -1272.13071571  energy(sigma->0) =    -1272.13071571
 


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


    POTLOK:  cpu time    1.0262: real time    1.0282


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


 stress matrix after NEB project (eV)
     -2.79121     -0.08296     -1.38997
     -0.08296     -3.82807      0.63494
     -1.38997      0.63494     -4.88560
  FORCES: max atom, RMS     0.030194    0.010937
  FORCE total and by dimension    0.142181    0.029245
  Stress total and by dimension    7.141292    4.885595
 writing wavefunctions
     LOOP+:  cpu time  249.4876: real time  251.7733
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.309   6.354   5.048  11.711
  2        0.207   6.190   4.950  11.347
  3        0.207   6.191   4.948  11.346
  4        0.204   6.185   4.948  11.337
  5        0.203   6.185   4.947  11.336
  6        0.204   6.186   4.948  11.337
  7        0.202   6.183   4.947  11.331
  8        0.209   6.193   4.946  11.347
  9        0.206   6.189   4.947  11.341
 10        0.203   6.185   4.947  11.335
 11        0.204   6.186   4.948  11.337
 12        0.204   6.185   4.946  11.335
 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   0.689
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.689
 19        0.646   0.046   0.000   0.692
 20        0.647   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.647   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.647   0.046   0.000   0.692
 25        0.642   0.046   0.000   0.688
 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   0.688
 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   0.689
 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        0.647   0.046   0.000   0.692
 38        0.647   0.046   0.000   0.692
 39        0.647   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   1.706   0.000   2.558
 50        0.855   1.713   0.000   2.567
 51        0.853   1.707   0.000   2.560
 52        0.853   1.707   0.000   2.560
 53        0.853   1.708   0.000   2.562
 54        0.853   1.709   0.000   2.562
 55        0.860   1.790   0.000   2.649
 56        0.856   1.781   0.000   2.637
 57        0.857   1.782   0.000   2.639
 58        0.858   1.789   0.000   2.647
 59        0.857   1.786   0.000   2.643
 60        0.858   1.787   0.000   2.645
 61        0.872   1.767   0.000   2.639
 62        0.870   1.764   0.000   2.634
 63        0.870   1.762   0.000   2.632
 64        0.870   1.763   0.000   2.633
 65        0.871   1.764   0.000   2.635
 66        0.871   1.765   0.000   2.636
 67        0.859   1.773   0.000   2.632
 68        0.859   1.777   0.000   2.636
 69        0.859   1.775   0.000   2.634
 70        0.860   1.779   0.000   2.639
 71        0.859   1.776   0.000   2.635
 72        0.859   1.779   0.000   2.638
 73        0.871   1.762   0.000   2.634
 74        0.871   1.763   0.000   2.634
 75        0.870   1.759   0.000   2.629
 76        0.871   1.761   0.000   2.632
 77        0.871   1.763   0.000   2.634
 78        0.871   1.762   0.000   2.633
 79        0.871   1.786   0.000   2.656
 80        0.871   1.786   0.000   2.657
 81        0.869   1.781   0.000   2.651
 82        0.870   1.784   0.000   2.654
 83        0.871   1.785   0.000   2.656
 84        0.870   1.785   0.000   2.655
 85        0.861   1.689   0.000   2.549
 86        0.860   1.687   0.000   2.547
 87        0.859   1.682   0.000   2.541
 88        0.861   1.687   0.000   2.548
 89        0.861   1.687   0.000   2.547
 90        0.861   1.688   0.000   2.549
 91        0.852   1.704   0.000   2.556
 92        0.854   1.710   0.000   2.564
 93        0.853   1.708   0.000   2.561
 94        0.853   1.709   0.000   2.562
 95        0.853   1.708   0.000   2.562
 96        0.853   1.707   0.000   2.560
 97        0.858   1.789   0.000   2.647
 98        0.858   1.782   0.000   2.640
 99        0.858   1.791   0.000   2.649
100        0.857   1.785   0.000   2.643
101        0.858   1.789   0.000   2.647
102        0.858   1.788   0.000   2.646
103        0.871   1.765   0.000   2.637
104        0.872   1.766   0.000   2.638
105        0.872   1.768   0.000   2.640
106        0.872   1.767   0.000   2.638
107        0.872   1.767   0.000   2.639
108        0.872   1.765   0.000   2.637
109        0.860   1.780   0.000   2.639
110        0.860   1.775   0.000   2.636
111        0.860   1.781   0.000   2.641
112        0.858   1.774   0.000   2.633
113        0.860   1.781   0.000   2.641
114        0.859   1.778   0.000   2.637
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   1.760   0.000   2.631
120        0.871   1.760   0.000   2.631
121        0.871   1.781   0.000   2.653
122        0.870   1.785   0.000   2.655
123        0.870   1.785   0.000   2.655
124        0.870   1.785   0.000   2.655
125        0.870   1.784   0.000   2.654
126        0.870   1.784   0.000   2.654
127        0.862   1.692   0.000   2.554
128        0.861   1.688   0.000   2.549
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   1.688   0.000   2.549
133        1.550   3.573   0.000   5.122
134        1.550   3.578   0.000   5.127
135        1.551   3.561   0.000   5.112
136        1.549   3.572   0.000   5.121
137        1.549   3.573   0.000   5.122
138        1.549   3.573   0.000   5.122
139        1.564   3.599   0.000   5.163
140        1.567   3.603   0.000   5.170
141        1.565   3.579   0.000   5.144
142        1.564   3.596   0.000   5.160
143        1.564   3.597   0.000   5.160
144        1.564   3.597   0.000   5.161
145        1.569   3.558   0.000   5.128
146        1.569   3.577   0.000   5.146
147        1.569   3.573   0.000   5.142
148        1.570   3.571   0.000   5.141
149        1.569   3.572   0.000   5.142
150        1.570   3.572   0.000   5.141
151        1.554   3.549   0.000   5.104
152        1.551   3.572   0.000   5.123
153        1.549   3.572   0.000   5.122
154        1.550   3.574   0.000   5.123
155        1.550   3.572   0.000   5.122
156        1.549   3.571   0.000   5.120
157        1.567   3.593   0.000   5.160
158        1.564   3.602   0.000   5.166
159        1.564   3.598   0.000   5.162
160        1.564   3.597   0.000   5.162
161        1.564   3.597   0.000   5.161
162        1.564   3.597   0.000   5.161
163        1.569   3.572   0.000   5.141
164        1.569   3.573   0.000   5.142
165        1.569   3.574   0.000   5.143
166        1.569   3.573   0.000   5.142
167        1.570   3.572   0.000   5.142
168        1.569   3.573   0.000   5.142
169        1.603   3.301   0.000   4.904
------------------------------------------------
tot      156.047 355.488  59.470 571.004
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.015   2.526   2.552
  2        0.029   0.035   4.314   4.378
  3       -0.030  -0.034  -4.321  -4.385
  4        0.029   0.033   4.326   4.388
  5        0.029   0.033   4.326   4.388
  6       -0.029  -0.033  -4.325  -4.387
  7       -0.029  -0.033  -4.329  -4.390
  8       -0.030  -0.034  -4.318  -4.382
  9        0.029   0.033   4.312   4.374
 10       -0.029  -0.033  -4.327  -4.389
 11       -0.029  -0.033  -4.327  -4.389
 12        0.029   0.033   4.322   4.384
 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  -0.003   0.000  -0.003
 51       -0.001   0.002   0.000   0.001
 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  -0.006
 56       -0.001  -0.006   0.000  -0.007
 57       -0.000   0.003   0.000   0.002
 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  -0.004
 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  -0.004   0.000  -0.005
 68       -0.000  -0.003   0.000  -0.003
 69        0.000   0.003   0.000   0.003
 70       -0.000  -0.003   0.000  -0.003
 71       -0.000  -0.003   0.000  -0.003
 72        0.000   0.003   0.000   0.003
 73        0.000   0.003   0.000   0.004
 74       -0.000  -0.004   0.000  -0.004
 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  -0.003   0.000  -0.003
 80       -0.000   0.003   0.000   0.002
 81       -0.000  -0.004   0.000  -0.004
 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  -0.010
 86        0.002   0.010   0.000   0.012
 87       -0.003  -0.014   0.000  -0.017
 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  -0.001   0.000  -0.001
 92       -0.000   0.002   0.000   0.001
 93        0.000  -0.002   0.000  -0.002
 94        0.000  -0.002   0.000  -0.002
 95       -0.000   0.001   0.000   0.000
 96        0.000  -0.002   0.000  -0.002
 97        0.000   0.004   0.000   0.005
 98        0.000  -0.000   0.000   0.000
 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   0.001   0.000   0.001
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   0.001   0.000   0.001
109        0.000   0.003   0.000   0.003
110       -0.000  -0.003   0.000  -0.003
111       -0.000  -0.003   0.000  -0.004
112        0.000   0.003   0.000   0.003
113        0.000   0.003   0.000   0.004
114       -0.000  -0.003   0.000  -0.003
115       -0.000  -0.001   0.000  -0.001
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   0.002   0.000   0.002
120       -0.000  -0.003   0.000  -0.004
121       -0.000  -0.003   0.000  -0.003
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        0.001   0.007   0.000   0.008
128       -0.002  -0.011   0.000  -0.013
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  -0.004
135       -0.001  -0.006   0.000  -0.008
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   0.002
139        0.000   0.013   0.000   0.014
140       -0.001  -0.018   0.000  -0.019
141       -0.006  -0.026   0.000  -0.032
142        0.000   0.011   0.000   0.011
143       -0.000  -0.011   0.000  -0.011
144        0.000   0.011   0.000   0.011
145        0.001  -0.013   0.000  -0.013
146       -0.003  -0.026   0.000  -0.029
147       -0.003  -0.022   0.000  -0.026
148        0.003   0.022   0.000   0.026
149       -0.003  -0.022   0.000  -0.026
150       -0.003  -0.022   0.000  -0.026
151       -0.002  -0.015   0.000  -0.016
152        0.001   0.004   0.000   0.004
153       -0.001  -0.003   0.000  -0.004
154       -0.001  -0.002   0.000  -0.003
155        0.001   0.001   0.000   0.002
156       -0.001  -0.002   0.000  -0.003
157       -0.000  -0.011   0.000  -0.011
158        0.001   0.012   0.000   0.013
159       -0.000  -0.012   0.000  -0.013
160       -0.000  -0.012   0.000  -0.012
161        0.000   0.012   0.000   0.012
162       -0.000  -0.011   0.000  -0.011
163       -0.003  -0.025   0.000  -0.028
164        0.003   0.024   0.000   0.027
165        0.003   0.019   0.000   0.023
166       -0.003  -0.022   0.000  -0.026
167        0.003   0.022   0.000   0.025
168        0.003   0.022   0.000   0.026
169        0.003   0.181   0.000   0.183
------------------------------------------------
tot       -0.034   0.018  -1.820  -1.836
 

 total amount of memory used by VASP on root node   309480. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      60847. 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):      412.305
                            User time (sec):      407.232
                          System time (sec):        5.072
                         Elapsed time (sec):      417.995
  
                   Maximum memory used (kb):      550448.
                   Average memory used (kb):           0.
  
                          Minor page faults:       131676
                          Major page faults:            9
                 Voluntary context switches:         7566
