 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.07  22:47:51
 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  0.393  0.669- 174 1.64 150 1.95 140 2.01 156 2.01 162 2.14 146 2.22   8 3.09   3 3.13

   2  0.086  0.281  0.618- 139 2.05 169 2.06 144 2.09 138 2.10 145 2.21   7 3.02   3 3.03
   3  0.255  0.335  0.718- 140 2.06 152 2.07 139 2.09 145 2.09 146 2.17   2 3.03   1 3.13
   4  0.080  0.718  0.337- 159 2.06 153 2.07 149 2.11 143 2.12 165 2.18   6 3.01  11 3.02
   5  0.413  0.665  0.382- 172 2.06 142 2.07 147 2.11 141 2.12 148 2.17  10 3.00   6 3.01
   6  0.246  0.618  0.282- 143 2.07 155 2.07 148 2.11 142 2.12 149 2.17   5 3.01   4 3.01
   7  0.919  0.382  0.664- 138 2.08 168 2.08 164 2.11 158 2.12 144 2.19   9 3.00   2 3.02
   8  0.586  0.281  0.616- 151 2.03 157 2.08 162 2.10 163 2.13 156 2.14   9 3.03   1 3.09
   9  0.753  0.336  0.718- 170 2.06 158 2.06 163 2.10 157 2.12 164 2.17   7 3.00   8 3.03
  10  0.579  0.717  0.334- 171 2.06 141 2.07 167 2.11 161 2.13 147 2.17   5 3.00  12 3.01
  11  0.913  0.663  0.382- 154 2.07 160 2.07 165 2.10 159 2.12 166 2.17   4 3.02  12 3.03
  12  0.745  0.617  0.281- 173 2.06 161 2.07 166 2.11 160 2.13 167 2.16  10 3.01  11 3.03
  13  0.109  0.455  0.912-  65 1.09
  14  0.280  0.454  0.544-  66 1.09
  15  0.443  0.090  0.541-  67 1.09
  16  0.389  0.542  0.086-  68 1.09
  17  0.226  0.914  0.454-  69 1.09
  18  0.060  0.546  0.459-  70 1.09
  19  0.007  0.445  0.449-  77 1.09
  20  0.173  0.004  0.557-  78 1.09
  21  0.335  0.554  0.993-  79 1.09
  22  0.497  0.998  0.553-  80 1.09
  23  0.332  0.446  0.443-  81 1.09
  24  0.162  0.557  0.003-  82 1.09
  25  0.431  0.384  0.507- 125 1.09
  26  0.104  0.124  0.618-  84 1.09
  27  0.268  0.495  0.872-  85 1.09
  28  0.063  0.877  0.494- 128 1.09
  29  0.399  0.506  0.383-  87 1.09
  30  0.231  0.618  0.123-  88 1.09
  31  0.607  0.455  0.910- 107 1.09
  32  0.771  0.457  0.546- 108 1.09
  33  0.941  0.087  0.542- 109 1.09
  34  0.892  0.542  0.088- 110 1.09
  35  0.724  0.911  0.454- 111 1.09
  36  0.556  0.546  0.458- 112 1.09
  37  0.501  0.443  0.446- 119 1.09
  38  0.670  0.002  0.557- 120 1.09
  39  0.838  0.554  0.997- 121 1.09
  40  0.994  0.997  0.554- 122 1.09
  41  0.826  0.445  0.444- 123 1.09
  42  0.660  0.557  0.001- 124 1.09
  43  0.938  0.385  0.508-  83 1.09
  44  0.601  0.122  0.617- 126 1.09
  45  0.769  0.494  0.877- 127 1.09
  46  0.565  0.878  0.494-  86 1.09
  47  0.896  0.505  0.384- 129 1.09
  48  0.729  0.615  0.121- 130 1.09
  49  0.594  0.527  0.761- 137 1.10
  50  0.716  0.550  0.758- 137 1.10
  51  0.676  0.537  0.828- 137 1.10
  52  0.636  0.612  0.823- 137 1.10
  53  0.069  0.384  0.559- 138 1.35  83 1.41  60 1.43
  54  0.234  0.175  0.615- 139 1.35  84 1.41  61 1.43
  55  0.399  0.443  0.822- 140 1.36  85 1.41  59 1.42
  56  0.434  0.827  0.441- 141 1.35  86 1.41  63 1.43
  57  0.268  0.559  0.385- 142 1.34  87 1.41  64 1.43
  58  0.100  0.616  0.174- 143 1.35  88 1.41  62 1.43
  59  0.497  0.433  0.835- 107 1.41  55 1.42 131 1.47
  60  0.168  0.403  0.568-  66 1.41  53 1.43  90 1.48
  61  0.331  0.165  0.593-  67 1.41  54 1.43  91 1.48
  62  0.003  0.594  0.163- 110 1.41  58 1.43 134 1.47
  63  0.337  0.839  0.431-  69 1.41  56 1.43  93 1.47
  64  0.170  0.569  0.407-  70 1.41  57 1.43  94 1.47
  65  0.035  0.465  0.906-  13 1.09 113 1.39 101 1.41
  66  0.205  0.438  0.534-  14 1.09  72 1.40  60 1.41
  67  0.369  0.096  0.558-  15 1.09  73 1.40  61 1.41
  68  0.463  0.559  0.092-  16 1.09 116 1.40 104 1.41
  69  0.300  0.908  0.465-  17 1.09  75 1.39  63 1.41
  70  0.134  0.535  0.442-  18 1.09  76 1.39  64 1.41
  71  0.477  0.510  0.962- 107 1.40  79 1.41 116 1.48
  72  0.149  0.454  0.491-  66 1.40  77 1.41  76 1.48
  73  0.314  0.037  0.544-  67 1.40  78 1.41  75 1.48
  74  0.021  0.545  0.036- 110 1.39  82 1.41 113 1.48
  75  0.356  0.966  0.509-  69 1.39  80 1.41  73 1.48
  76  0.190  0.490  0.456-  70 1.39  81 1.41  72 1.48
  77  0.052  0.434  0.483-  19 1.09  83 1.38  72 1.41
  78  0.218  0.049  0.566-  20 1.09  84 1.38  73 1.41
  79  0.380  0.519  0.949-  21 1.09  85 1.39  71 1.41
  80  0.452  0.954  0.518-  22 1.09  86 1.39  75 1.41
  81  0.286  0.481  0.434-  23 1.09  87 1.38  76 1.41
  82  0.118  0.567  0.048-  24 1.09  88 1.38  74 1.41
  83  0.013  0.400  0.516-  43 1.09  77 1.38  53 1.41
  84  0.179  0.115  0.600-  26 1.09  78 1.38  54 1.41
  85  0.343  0.487  0.881-  27 1.09  79 1.39  55 1.41
  86  0.490  0.887  0.485-  46 1.09  80 1.39  56 1.41
  87  0.324  0.514  0.400-  29 1.09  81 1.38  57 1.41
  88  0.156  0.601  0.115-  30 1.09  82 1.38  58 1.41
  89  0.062  0.385  0.780- 152 1.28 144 1.30 101 1.47
  90  0.232  0.389  0.613- 145 1.29 150 1.29  60 1.48
  91  0.396  0.223  0.604- 151 1.28 146 1.29  61 1.48
  92  0.436  0.605  0.219- 155 1.28 147 1.30 104 1.47
  93  0.271  0.781  0.386- 153 1.28 148 1.30  63 1.47
  94  0.104  0.615  0.396- 154 1.28 149 1.30  64 1.47
  95  0.560  0.386  0.560- 156 1.35 125 1.41 102 1.43
  96  0.731  0.173  0.615- 157 1.34 126 1.41 103 1.43
  97  0.899  0.441  0.826- 158 1.35 127 1.41 101 1.43
  98  0.933  0.826  0.442- 159 1.34 128 1.41 105 1.43
  99  0.766  0.558  0.385- 160 1.34 129 1.41 106 1.43
 100  0.599  0.614  0.172- 161 1.34 130 1.41 104 1.43
 101  0.997  0.431  0.837-  65 1.41  97 1.43  89 1.47
 102  0.658  0.407  0.570- 108 1.41  95 1.43 132 1.47
 103  0.829  0.162  0.593- 109 1.41  96 1.43 133 1.47
 104  0.501  0.593  0.161-  68 1.41 100 1.43  92 1.47
 105  0.835  0.837  0.431- 111 1.41  98 1.43 135 1.47
 106  0.668  0.568  0.406- 112 1.41  99 1.43 136 1.47
 107  0.533  0.466  0.903-  31 1.09  71 1.40  59 1.41
 108  0.696  0.440  0.536-  32 1.09 114 1.39 102 1.41
 109  0.866  0.093  0.559-  33 1.09 115 1.39 103 1.41
 110  0.966  0.559  0.094-  34 1.09  74 1.39  62 1.41
 111  0.798  0.905  0.465-  35 1.09 117 1.39 105 1.41
 112  0.630  0.534  0.441-  36 1.09 118 1.39 106 1.41
 113  0.980  0.509  0.964-  65 1.39 121 1.41  74 1.48
 114  0.642  0.455  0.491- 108 1.39 119 1.41 118 1.48
 115  0.811  0.035  0.545- 109 1.39 120 1.41 117 1.48
 116  0.518  0.545  0.033-  68 1.40 124 1.41  71 1.48
 117  0.853  0.964  0.509- 111 1.39 122 1.41 115 1.48
 118  0.684  0.490  0.455- 112 1.39 123 1.41 114 1.48
 119  0.545  0.434  0.482-  37 1.09 125 1.39 114 1.41
 120  0.714  0.047  0.566-  38 1.09 126 1.38 115 1.41
 121  0.883  0.519  0.953-  39 1.09 127 1.38 113 1.41
 122  0.950  0.952  0.519-  40 1.09 128 1.38 117 1.41
 123  0.781  0.481  0.434-  41 1.09 129 1.39 118 1.41
 124  0.615  0.566  0.045-  42 1.09 130 1.38 116 1.41
 125  0.505  0.401  0.515-  25 1.09 119 1.39  95 1.41
 126  0.676  0.114  0.600-  44 1.09 120 1.38  96 1.41
 127  0.844  0.485  0.886-  45 1.09 121 1.38  97 1.41
 128  0.989  0.885  0.486-  28 1.09 122 1.38  98 1.41
 129  0.821  0.513  0.401-  47 1.09 123 1.39  99 1.41
 130  0.654  0.599  0.112-  48 1.09 124 1.38 100 1.41
 131  0.561  0.385  0.778- 170 1.27 162 1.30  59 1.47
 132  0.725  0.395  0.615- 168 1.28 163 1.29 102 1.47
 133  0.894  0.219  0.605- 169 1.28 164 1.30 103 1.47
 134  0.938  0.605  0.220- 173 1.28 165 1.30  62 1.47
 135  0.770  0.779  0.385- 171 1.28 166 1.30 105 1.47
 136  0.603  0.614  0.395- 172 1.28 167 1.30 106 1.47
 137  0.656  0.557  0.792-  51 1.10  52 1.10  50 1.10  49 1.10
 138  0.026  0.350  0.588-  53 1.35   7 2.08   2 2.10
 139  0.192  0.238  0.650-  54 1.35   2 2.05   3 2.09
 140  0.358  0.412  0.758-  55 1.36   1 2.01   3 2.06
 141  0.476  0.764  0.412-  56 1.35  10 2.07   5 2.12
 142  0.309  0.588  0.351-  57 1.34   5 2.07   6 2.12
 143  0.142  0.650  0.238-  58 1.35   6 2.07   4 2.12
 144  0.030  0.354  0.716-  89 1.30   2 2.09   7 2.19
 145  0.196  0.363  0.649-  90 1.29   3 2.09   2 2.21
 146  0.366  0.287  0.639-  91 1.29   3 2.17   1 2.22
 147  0.467  0.640  0.283-  92 1.30   5 2.11  10 2.17
 148  0.301  0.717  0.357-  93 1.30   6 2.11   5 2.17
 149  0.135  0.644  0.361-  94 1.30   4 2.11   6 2.17
 150  0.322  0.403  0.616-  90 1.29   1 1.95
 151  0.481  0.208  0.579-  91 1.28   8 2.03
 152  0.148  0.375  0.793-  89 1.28   3 2.07
 153  0.185  0.795  0.376-  93 1.28   4 2.07
 154  0.019  0.624  0.419-  94 1.28  11 2.07
 155  0.350  0.581  0.206-  92 1.28   6 2.07
 156  0.517  0.350  0.588-  95 1.35   1 2.01   8 2.14
 157  0.690  0.237  0.650-  96 1.34   8 2.08   9 2.12
 158  0.857  0.412  0.763-  97 1.35   9 2.06   7 2.12
 159  0.975  0.762  0.413-  98 1.34   4 2.06  11 2.12
 160  0.808  0.587  0.351-  99 1.34  11 2.07  12 2.13
 161  0.641  0.648  0.235- 100 1.34  12 2.07  10 2.13
 162  0.528  0.354  0.714- 131 1.30   8 2.10   1 2.14
 163  0.695  0.358  0.643- 132 1.29   9 2.10   8 2.13
 164  0.863  0.283  0.639- 133 1.30   7 2.11   9 2.17
 165  0.969  0.639  0.284- 134 1.30  11 2.10   4 2.18
 166  0.801  0.715  0.356- 135 1.30  12 2.11  11 2.17
 167  0.634  0.643  0.359- 136 1.30  10 2.11  12 2.16
 168  0.811  0.418  0.625- 132 1.28   7 2.08
 169  0.980  0.206  0.582- 133 1.28   2 2.06
 170  0.645  0.374  0.791- 131 1.27   9 2.06
 171  0.685  0.792  0.374- 135 1.28  10 2.06
 172  0.518  0.625  0.419- 136 1.28   5 2.06
 173  0.852  0.581  0.207- 134 1.28  12 2.06
 174  0.474  0.471  0.704-   1 1.64
 

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=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    174
   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  40  85  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 =     758.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      33.66       227.14
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828104  1.564889  9.330276  0.685756
  Thomas-Fermi vector in A             =   1.940422
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           91
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.42525528  0.39259483  0.66944462
   0.08566830  0.28135939  0.61844451
   0.25481926  0.33474327  0.71793453
   0.07954628  0.71826012  0.33653188
   0.41265659  0.66500380  0.38205448
   0.24586865  0.61825785  0.28249255
   0.91923001  0.38211442  0.66387789
   0.58633047  0.28132052  0.61631795
   0.75338686  0.33559356  0.71767895
   0.57901155  0.71718231  0.33435179
   0.91250840  0.66335979  0.38239246
   0.74542912  0.61669443  0.28140828
   0.10904237  0.45450649  0.91207420
   0.28006340  0.45383166  0.54354057
   0.44295515  0.09024917  0.54099049
   0.38856467  0.54224119  0.08627776
   0.22571962  0.91390069  0.45393232
   0.05979782  0.54551293  0.45934423
   0.00665970  0.44469079  0.44867208
   0.17344911  0.00409287  0.55706038
   0.33454705  0.55384754  0.99287655
   0.49733819  0.99803568  0.55321347
   0.33156112  0.44573896  0.44258579
   0.16244756  0.55747446  0.00330635
   0.43089988  0.38396833  0.50696925
   0.10411520  0.12396054  0.61752818
   0.26834404  0.49520485  0.87240331
   0.06316731  0.87684375  0.49438939
   0.39862343  0.50612966  0.38257982
   0.23067714  0.61773502  0.12342114
   0.60665576  0.45483544  0.90995971
   0.77105520  0.45650591  0.54620927
   0.94055705  0.08721747  0.54163549
   0.89154544  0.54162871  0.08778976
   0.72365440  0.91143061  0.45370350
   0.55563376  0.54563244  0.45793982
   0.50073609  0.44272259  0.44609471
   0.66958999  0.00245347  0.55684310
   0.83765451  0.55376098  0.99704832
   0.99427508  0.99674150  0.55416654
   0.82617295  0.44543626  0.44402378
   0.65968655  0.55689180  0.00103756
   0.93806834  0.38461250  0.50844661
   0.60101631  0.12249137  0.61681600
   0.76912213  0.49359661  0.87717861
   0.56486244  0.87770624  0.49365465
   0.89559826  0.50504844  0.38401152
   0.72898775  0.61530810  0.12058083
   0.59413449  0.52652010  0.76075643
   0.71635656  0.55024777  0.75786416
   0.67646423  0.53743288  0.82790725
   0.63641220  0.61216049  0.82323166
   0.06898256  0.38366284  0.55881326
   0.23364039  0.17492389  0.61493086
   0.39939825  0.44314768  0.82249324
   0.43449285  0.82723860  0.44118610
   0.26798252  0.55855877  0.38507637
   0.10047033  0.61568965  0.17407067
   0.49651473  0.43272132  0.83456140
   0.16820444  0.40281730  0.56754306
   0.33118371  0.16496097  0.59305860
   0.00269375  0.59365848  0.16287266
   0.33654742  0.83861349  0.43083042
   0.17019797  0.56892222  0.40714701
   0.03453154  0.46521622  0.90594749
   0.20523826  0.43767050  0.53359267
   0.36871476  0.09627475  0.55835877
   0.46318225  0.55885494  0.09218510
   0.30014454  0.90753519  0.46464593
   0.13411336  0.53474872  0.44198592
   0.47677195  0.50985012  0.96181423
   0.14941979  0.45406769  0.49111768
   0.31438202  0.03743858  0.54438920
   0.02081307  0.54506070  0.03574212
   0.35554372  0.96598046  0.50862242
   0.18976440  0.49039921  0.45579805
   0.05203333  0.43417730  0.48278674
   0.21771920  0.04873577  0.56608302
   0.38037203  0.51912704  0.94884706
   0.45220422  0.95372632  0.51808591
   0.28628835  0.48106832  0.43382817
   0.11755668  0.56661082  0.04771056
   0.01320633  0.40026062  0.51562505
   0.17854528  0.11542635  0.60020398
   0.34273890  0.48685645  0.88136822
   0.49039885  0.88665247  0.48537724
   0.32418261  0.51417877  0.39982740
   0.15614405  0.60067525  0.11463571
   0.06223665  0.38472675  0.78000251
   0.23226514  0.38921313  0.61275340
   0.39581103  0.22300811  0.60406033
   0.43594663  0.60461659  0.21856201
   0.27068044  0.78133318  0.38569513
   0.10433181  0.61450553  0.39564881
   0.56000800  0.38577500  0.56020875
   0.73131532  0.17331477  0.61529771
   0.89926937  0.44121365  0.82626247
   0.93309909  0.82578741  0.44175972
   0.76580850  0.55762803  0.38496564
   0.59903936  0.61392136  0.17180766
   0.99733149  0.43094260  0.83731144
   0.65838089  0.40672980  0.57047574
   0.82919508  0.16219082  0.59345589
   0.50079390  0.59284190  0.16086051
   0.83523097  0.83665129  0.43081835
   0.66773833  0.56842088  0.40637343
   0.53255725  0.46607993  0.90341997
   0.69622361  0.44045313  0.53581002
   0.86620213  0.09348957  0.55882324
   0.96583086  0.55898002  0.09413322
   0.79798912  0.90529066  0.46478186
   0.63005238  0.53448562  0.44096253
   0.97953223  0.50938564  0.96445300
   0.64200506  0.45481420  0.49123629
   0.81126880  0.03506008  0.54476077
   0.51773996  0.54485380  0.03347858
   0.85272471  0.96384020  0.50923593
   0.68435906  0.49004621  0.45542385
   0.54502807  0.43397956  0.48188406
   0.71440340  0.04691203  0.56605154
   0.88256536  0.51854722  0.95263046
   0.94957276  0.95219125  0.51891355
   0.78145353  0.48053339  0.43449993
   0.61487657  0.56572798  0.04537775
   0.50546876  0.40080062  0.51539518
   0.67565756  0.11376916  0.59998566
   0.84370526  0.48539994  0.88579978
   0.98852405  0.88539432  0.48612878
   0.82082386  0.51328951  0.40054587
   0.65417477  0.59887046  0.11210609
   0.56068328  0.38528977  0.77762351
   0.72488764  0.39457793  0.61531555
   0.89438720  0.21933458  0.60460247
   0.93753651  0.60469679  0.22007768
   0.77037692  0.77923972  0.38457885
   0.60302182  0.61437868  0.39463066
   0.65588751  0.55653343  0.79231680
   0.02579321  0.35002392  0.58823396
   0.19152577  0.23838708  0.64967268
   0.35813505  0.41176451  0.75805992
   0.47583218  0.76354145  0.41196378
   0.30900932  0.58791341  0.35064420
   0.14196906  0.65025333  0.23770575
   0.02960797  0.35425098  0.71635589
   0.19562147  0.36348826  0.64861202
   0.36634038  0.28733628  0.63894228
   0.46722022  0.63997481  0.28255081
   0.30149398  0.71721839  0.35661924
   0.13522939  0.64412083  0.36115890
   0.32205005  0.40344573  0.61562834
   0.48074545  0.20790758  0.57921131
   0.14831623  0.37539105  0.79306572
   0.18485212  0.79465225  0.37613717
   0.01854124  0.62389948  0.41861741
   0.35040814  0.58111684  0.20569403
   0.51674135  0.34999775  0.58774168
   0.68978984  0.23682997  0.64987631
   0.85746428  0.41187346  0.76266361
   0.97492234  0.76229159  0.41274733
   0.80794485  0.58671523  0.35069668
   0.64121599  0.64754625  0.23521864
   0.52840322  0.35441908  0.71389607
   0.69470878  0.35846172  0.64327044
   0.86308972  0.28335856  0.63851245
   0.96875641  0.63913418  0.28403919
   0.80145246  0.71524440  0.35572915
   0.63408620  0.64261539  0.35887437
   0.81052779  0.41771713  0.62510548
   0.98025865  0.20587873  0.58171469
   0.64535478  0.37376009  0.79103100
   0.68508406  0.79248585  0.37379334
   0.51775453  0.62542947  0.41861951
   0.85196152  0.58117920  0.20660773
   0.47364072  0.47071402  0.70393505
 
 position of ions in cartesian coordinates  (Angst):
   5.94064000  1.27310000 12.75578000
   1.19678000 -0.61325000 11.78401000
   3.55974000 -0.53322000 13.67972000
   1.11122000 12.10097000  6.41237000
   5.76461000 10.42840000  7.27977000
   3.43466000 10.49521000  5.38269000
  12.84122000  1.10375000 12.64971000
   8.19078000 -0.59071000 11.74349000
  10.52448000 -0.51170000 13.67485000
   8.08850000 12.10124000  6.37083000
  12.74729000 10.38851000  7.28621000
  10.41327000 10.47274000  5.36203000
   1.52332000 -0.03398000 17.37891000
   3.91237000  4.00557000 10.35677000
   6.18790000 -3.96599000 10.30818000
   5.42804000 10.98132000  1.64396000
   3.15319000 15.11392000  8.64935000
   0.83536000  6.94904000  8.75247000
   0.09305000  4.84814000  8.54912000
   2.42304000 -6.03841000 10.61438000
   4.67351000  1.26280000 18.91854000
   6.94757000 15.87284000 10.54108000
   4.63176000  4.93816000  8.43315000
   2.26929000 12.22929000  0.06300000
   6.01948000  2.87076000  9.65993000
   1.45448000 -4.06629000 11.76655000
   3.74868000  1.29791000 16.62301000
   0.88242000 13.85350000  9.42023000
   5.56858000  6.92704000  7.28978000
   3.22243000 12.23372000  2.35170000
   8.47473000 -0.00348000 17.33862000
  10.77128000  4.03505000 10.40762000
  13.13915000 -4.03979000 10.32047000
  12.45443000 10.95121000  1.67277000
  10.10909000 15.06209000  8.64499000
   7.76194000  6.96712000  8.72571000
   6.99505000  4.83319000  8.50001000
   9.35388000 -6.07209000 10.61024000
  11.70167000  1.21500000 18.99803000
  13.88953000 15.83388000 10.55924000
  11.54124000  4.91568000  8.46055000
   9.21547000 12.24143000  0.01977000
  13.10437000  2.86868000  9.68808000
   8.39594000 -4.09078000 11.75298000
  10.74430000  1.20999000 16.71400000
   7.89085000 13.88056000  9.40623000
  12.51107000  6.88750000  7.31706000
  10.18358000 12.21157000  2.29758000
   8.29980000  3.21519000 14.49566000
  10.00718000  3.76907000 14.44055000
   9.44991000  2.71654000 15.77517000
   8.89040000  4.41215000 15.68608000
   0.96368000  2.29368000 10.64778000
   3.26388000 -2.91641000 11.71706000
   5.57944000  0.70162000 15.67201000
   6.06965000 13.34739000  8.40648000
   3.74359000  8.05313000  7.33735000
   1.40351000 11.63150000  3.31679000
   6.93611000  0.33945000 15.90196000
   2.34976000  2.61908000 10.81412000
   4.62651000 -2.89499000 11.30030000
   0.03762000 11.26996000  3.10342000
   4.70140000 13.71159000  8.20916000
   2.37759000  8.03834000  7.75789000
   0.48244000  0.26906000 17.26217000
   2.86710000  3.75943000 10.16722000
   5.15080000 -4.02449000 10.63912000
   6.47041000 11.28187000  1.75652000
   4.19287000 14.85600000  8.85349000
   1.87351000  6.90317000  8.42172000
   6.66032000  0.63649000 18.32667000
   2.08734000  4.58749000  9.35789000
   4.39180000 -5.16533000 10.37294000
   0.29073000 11.59932000  0.68104000
   4.96677000 15.65812000  9.69143000
   2.65093000  5.77543000  8.68490000
   0.72690000  4.24151000  9.19915000
   3.04147000 -5.15543000 10.78630000
   5.31366000  0.98326000 18.07959000
   6.31707000 15.28439000  9.87175000
   3.99932000  5.81183000  8.26628000
   1.64219000 11.94180000  0.90909000
   0.18451000  3.13400000  9.82486000
   2.49423000 -4.06347000 11.43645000
   4.78794000  1.01560000 16.79383000
   6.85063000 14.16846000  9.24851000
   4.52868000  6.91439000  7.61842000
   2.18124000 11.95502000  2.18430000
   0.86946000 -0.11631000 14.86238000
   3.24466000  1.82238000 11.67557000
   5.52932000 -1.73886000 11.50993000
   6.08995000 10.89840000  4.16454000
   3.78127000 12.94785000  7.34914000
   1.45747000  9.16777000  7.53880000
   7.82306000  2.32480000 10.67437000
  10.21615000 -2.95585000 11.72405000
  12.56239000  0.61760000 15.74383000
  13.03493000 13.30915000  8.41741000
  10.69797000  8.03387000  7.33524000
   8.36827000 11.61749000  3.27367000
  13.93227000  0.27006000 15.95436000
   9.19728000  2.67290000 10.87000000
  11.58348000 -2.96031000 11.30787000
   6.99583000 11.27413000  3.06508000
  11.66776000 13.66855000  8.20893000
   9.32798000  8.03582000  7.74315000
   7.43961000  0.31587000 17.21401000
   9.72592000  3.79626000 10.20947000
  12.10045000 -4.09088000 10.64797000
  13.49216000 11.26319000  1.79364000
  11.14751000 14.80512000  8.85608000
   8.80153000  6.90864000  8.40222000
  13.68363000  0.59724000 18.37695000
   8.96851000  4.60261000  9.36015000
  11.33306000 -5.22175000 10.38002000
   7.23255000 11.61967000  0.63791000
  11.91214000 15.60428000  9.70312000
   9.56017000  5.77178000  8.67777000
   7.61379000  4.24709000  9.18195000
   9.97990000 -5.19521000 10.78570000
  12.32905000  0.92888000 18.15168000
  13.26506000 15.24151000  9.88752000
  10.91653000  5.79267000  8.27908000
   8.58950000 11.94804000  0.86464000
   7.06117000  3.14841000  9.82048000
   9.43864000 -4.09753000 11.43229000
  11.78619000  0.93480000 16.87827000
  13.80919000 14.13251000  9.26283000
  11.46651000  6.88692000  7.63211000
   9.13848000 11.94314000  2.13610000
   7.83251000 -0.07775000 14.81705000
  10.12635000  1.91223000 11.72439000
  12.49418000 -1.82565000 11.52026000
  13.09691000 10.88349000  4.19342000
  10.76178000 12.91407000  7.32787000
   8.42392000  9.17618000  7.51940000
   9.16246000  3.52834000 15.09702000
   0.36035000  1.22988000 11.20837000
   2.67556000 -1.90229000 12.37904000
   5.00301000  0.71998000 14.44428000
   6.64714000 12.26740000  7.84967000
   4.31671000  9.07780000  6.68127000
   1.98323000 11.69190000  4.52931000
   0.41365000 -0.08664000 13.64964000
   2.73277000  0.86188000 12.35883000
   5.11763000 -0.70725000 12.17458000
   6.52683000 10.97239000  5.38380000
   4.21172000 11.85706000  6.79512000
   1.88909000 10.19881000  6.88162000
   4.49891000  2.10390000 11.73035000
   6.71581000 -1.79773000 11.03645000
   2.07195000 -0.46543000 15.11129000
   2.58229000 13.34605000  7.16702000
   0.25902000  9.12177000  7.97645000
   4.89502000 10.52292000  3.91935000
   7.21865000  1.23472000 11.19899000
   9.63606000 -1.93879000 12.38292000
  11.97839000  0.67173000 14.53200000
  13.61918000 12.23128000  7.86460000
  11.28659000  9.05086000  6.68227000
   8.95746000 11.65970000  4.48192000
   7.38157000 -0.05588000 13.60277000
   9.70477000  0.81005000 12.25705000
  12.05697000 -0.79004000 12.16639000
  13.53304000 10.93752000  5.41216000
  11.19589000 11.82342000  6.77816000
   8.85787000 10.19082000  6.83809000
  11.32270000  2.31364000 11.91093000
  13.69376000 -1.86991000 11.08415000
   9.01533000 -0.47893000 15.07252000
   9.57028000 13.32417000  7.12236000
   7.23278000  9.15541000  7.97649000
  11.90147000 10.51424000  3.93676000
   6.61656000  2.61245000 13.41297000
 


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


 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   313924. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      62110. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        559. kBytes
   wavefun   :     143841. kBytes
 
     INWAV:  cpu time   12.3666: real time   12.4099
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 81   NGZ = 81
  (NGX  =216   NGY  =336   NGZ  =336)
  gives a total of 334611 points

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


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


 Maximum index for augmentation-charges          770 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0091: real time    0.0091


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


    POTLOK:  cpu time    0.5235: real time    0.5251
    SETDIJ:  cpu time    0.0238: real time    0.0241
    TRIAL :  cpu time   22.2029: real time   22.2729
    CORREC:  cpu time    5.6864: real time    5.7015
    CHARGE:  cpu time    1.3118: real time    1.3152
    --------------------------------------------
      LOOP:  cpu time   29.7842: real time   29.8761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284296E+04  (-0.9566925E-06)
 number of electron     758.0000004 magnetization      -2.0000001
 augmentation part      121.1844994 magnetization      -1.2295996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       493.51880184
  Ewald energy   TEWEN  =     96896.92637810
  -Hartree energ DENC   =   -143302.53826232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3162.14167295
  PAW double counting   =     76347.64227429   -77129.74831930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11059.74666871
  atomic energy  EATOM  =     53307.50773300
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.29639016 eV

  energy without entropy =    -1284.29639016  energy(sigma->0) =    -1284.29639016


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




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


    POTLOK:  cpu time    0.5121: real time    0.5136
    SETDIJ:  cpu time    0.0230: real time    0.0232
    TRIAL :  cpu time   22.2042: real time   22.2620
    CORREC:  cpu time    5.6864: real time    5.7015
    CHARGE:  cpu time    1.3171: real time    1.3205
    --------------------------------------------
      LOOP:  cpu time   29.7434: real time   29.8215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9560099E-06  (-0.4815202E-06)
 number of electron     758.0000004 magnetization      -2.0000001
 augmentation part      121.1844998 magnetization      -1.2296025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       493.51880184
  Ewald energy   TEWEN  =     96896.92637810
  -Hartree energ DENC   =   -143302.54422734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3162.14159733
  PAW double counting   =     76347.64033331   -77129.74646430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11059.74054306
  atomic energy  EATOM  =     53307.50773300
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.29639112 eV

  energy without entropy =    -1284.29639112  energy(sigma->0) =    -1284.29639112


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


  average scaling for gradient   1.0059


 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 -78.3103       2 -77.0462       3 -76.9982       4 -77.0019       5 -77.0134
       6 -77.0091       7 -77.0703       8 -76.9964       9 -77.0329      10 -77.0232
      11 -77.0015      12 -77.0270      13 -40.3894      14 -40.4462      15 -40.3696
      16 -40.4048      17 -40.3882      18 -40.3980      19 -40.6040      20 -40.5755
      21 -40.5935      22 -40.5710      23 -40.5784      24 -40.5719      25 -40.3782
      26 -40.4637      27 -40.4813      28 -40.4343      29 -40.4349      30 -40.4310
      31 -40.4257      32 -40.3959      33 -40.3957      34 -40.3871      35 -40.3927
      36 -40.3977      37 -40.5630      38 -40.5784      39 -40.5559      40 -40.5736
      41 -40.5951      42 -40.5633      43 -40.4884      44 -40.4452      45 -40.4208
      46 -40.4331      47 -40.4496      48 -40.4358      49 -38.8239      50 -39.1362
      51 -39.2356      52 -39.1196      53 -58.7552      54 -58.6913      55 -58.7492
      56 -58.6822      57 -58.6835      58 -58.6817      59 -57.5042      60 -57.5729
      61 -57.4667      62 -57.4508      63 -57.4576      64 -57.4579      65 -57.1937
      66 -57.2703      67 -57.2039      68 -57.2342      69 -57.2044      70 -57.2113
      71 -57.3607      72 -57.3365      73 -57.3023      74 -57.2849      75 -57.2946
      76 -57.3020      77 -57.3111      78 -57.2748      79 -57.3214      80 -57.2772
      81 -57.2748      82 -57.2739      83 -57.1047      84 -57.0734      85 -57.1415
      86 -57.0557      87 -57.0550      88 -57.0548      89 -60.2728      90 -60.4443
      91 -60.2307      92 -60.2812      93 -60.2761      94 -60.2709      95 -58.6504
      96 -58.6811      97 -58.6795      98 -58.6849      99 -58.7065     100 -58.6939
     101 -57.4462     102 -57.5005     103 -57.4546     104 -57.4709     105 -57.4570
     106 -57.4746     107 -57.2469     108 -57.2120     109 -57.2018     110 -57.1956
     111 -57.2016     112 -57.2283     113 -57.2836     114 -57.3451     115 -57.2876
     116 -57.3249     117 -57.2897     118 -57.3220     119 -57.2626     120 -57.2812
     121 -57.2632     122 -57.2783     123 -57.3079     124 -57.2862     125 -57.0549
     126 -57.0607     127 -57.0386     128 -57.0582     129 -57.0784     130 -57.0630
     131 -60.3113     132 -60.3203     133 -60.2933     134 -60.2711     135 -60.2793
     136 -60.2938     137 -55.4472     138 -78.8639     139 -78.8925     140 -79.1758
     141 -78.7761     142 -78.7857     143 -78.7914     144 -79.2288     145 -79.3270
     146 -79.1033     147 -79.2409     148 -79.2394     149 -79.2255     150 -79.3439
     151 -78.8325     152 -78.8822     153 -78.8746     154 -78.8712     155 -78.8796
     156 -78.9225     157 -78.7607     158 -78.8050     159 -78.7885     160 -78.7869
     161 -78.7735     162 -79.3394     163 -79.3190     164 -79.2676     165 -79.2279
     166 -79.2424     167 -79.2613     168 -78.9151     169 -78.9071     170 -78.9482
     171 -78.8848     172 -78.8931     173 -78.8801     174 -77.4416
 
 
 
 E-fermi :  -2.5254     XC(G=0):  -3.3152     alpha+bet : -2.5385


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0435      1.00000
      2     -52.8711      1.00000
      3     -52.7922      1.00000
      4     -52.7855      1.00000
      5     -52.7822      1.00000
      6     -52.7740      1.00000
      7     -52.7616      1.00000
      8     -52.6831      1.00000
      9     -52.6059      1.00000
     10     -52.5932      1.00000
     11     -52.5926      1.00000
     12     -52.5781      1.00000
     13     -52.5659      1.00000
     14     -52.5439      1.00000
     15     -52.5260      1.00000
     16     -52.5215      1.00000
     17     -52.5051      1.00000
     18     -52.4978      1.00000
     19     -48.0860      1.00000
     20     -48.0451      1.00000
     21     -48.0320      1.00000
     22     -48.0258      1.00000
     23     -48.0215      1.00000
     24     -48.0149      1.00000
     25     -47.9023      1.00000
     26     -47.8605      1.00000
     27     -47.8476      1.00000
     28     -47.8358      1.00000
     29     -47.8283      1.00000
     30     -47.8260      1.00000
     31     -47.8246      1.00000
     32     -47.7743      1.00000
     33     -47.7665      1.00000
     34     -47.7642      1.00000
     35     -47.7626      1.00000
     36     -47.7546      1.00000
     37     -25.7341      1.00000
     38     -25.6341      1.00000
     39     -25.5996      1.00000
     40     -25.5752      1.00000
     41     -25.5435      1.00000
     42     -25.5377      1.00000
     43     -25.5280      1.00000
     44     -25.4810      1.00000
     45     -25.4798      1.00000
     46     -25.4752      1.00000
     47     -25.4604      1.00000
     48     -25.3742      1.00000
     49     -23.9273      1.00000
     50     -23.8382      1.00000
     51     -23.7857      1.00000
     52     -23.7558      1.00000
     53     -23.7532      1.00000
     54     -23.7422      1.00000
     55     -23.7350      1.00000
     56     -23.7126      1.00000
     57     -23.6967      1.00000
     58     -23.6932      1.00000
     59     -23.6863      1.00000
     60     -23.6738      1.00000
     61     -23.3543      1.00000
     62     -23.2101      1.00000
     63     -23.1708      1.00000
     64     -23.1529      1.00000
     65     -23.1491      1.00000
     66     -23.1324      1.00000
     67     -23.1260      1.00000
     68     -23.1176      1.00000
     69     -23.1143      1.00000
     70     -23.1081      1.00000
     71     -23.0709      1.00000
     72     -23.0162      1.00000
     73     -19.9284      1.00000
     74     -19.9185      1.00000
     75     -19.9087      1.00000
     76     -19.9066      1.00000
     77     -19.8985      1.00000
     78     -19.8948      1.00000
     79     -19.8916      1.00000
     80     -19.3191      1.00000
     81     -19.3032      1.00000
     82     -19.2909      1.00000
     83     -19.2810      1.00000
     84     -19.2766      1.00000
     85     -19.2731      1.00000
     86     -17.5638      1.00000
     87     -17.5263      1.00000
     88     -17.5117      1.00000
     89     -17.4939      1.00000
     90     -17.4830      1.00000
     91     -17.4774      1.00000
     92     -17.3207      1.00000
     93     -17.3054      1.00000
     94     -17.2990      1.00000
     95     -17.2826      1.00000
     96     -17.2703      1.00000
     97     -17.2611      1.00000
     98     -17.0237      1.00000
     99     -17.0177      1.00000
    100     -17.0036      1.00000
    101     -17.0006      1.00000
    102     -16.9983      1.00000
    103     -16.9911      1.00000
    104     -15.9072      1.00000
    105     -15.8672      1.00000
    106     -15.8474      1.00000
    107     -15.8103      1.00000
    108     -15.7983      1.00000
    109     -15.7888      1.00000
    110     -14.5194      1.00000
    111     -14.4938      1.00000
    112     -14.4742      1.00000
    113     -14.4670      1.00000
    114     -14.4591      1.00000
    115     -14.4453      1.00000
    116     -14.4365      1.00000
    117     -14.1106      1.00000
    118     -14.0934      1.00000
    119     -14.0773      1.00000
    120     -14.0672      1.00000
    121     -14.0494      1.00000
    122     -14.0089      1.00000
    123     -13.6078      1.00000
    124     -13.5219      1.00000
    125     -13.5009      1.00000
    126     -13.4399      1.00000
    127     -13.4268      1.00000
    128     -13.3700      1.00000
    129     -13.1460      1.00000
    130     -13.1226      1.00000
    131     -13.1054      1.00000
    132     -13.1013      1.00000
    133     -13.0946      1.00000
    134     -13.0883      1.00000
    135     -12.6457      1.00000
    136     -12.5964      1.00000
    137     -12.5700      1.00000
    138     -12.4964      1.00000
    139     -12.4398      1.00000
    140     -12.4064      1.00000
    141     -12.3899      1.00000
    142     -12.2832      1.00000
    143     -12.2564      1.00000
    144     -12.0459      1.00000
    145     -12.0056      1.00000
    146     -11.9725      1.00000
    147     -11.6272      1.00000
    148     -11.6155      1.00000
    149     -11.5733      1.00000
    150     -11.4630      1.00000
    151     -11.4253      1.00000
    152     -11.3997      1.00000
    153     -11.1633      1.00000
    154     -11.0986      1.00000
    155     -11.0387      1.00000
    156     -11.0273      1.00000
    157     -10.9789      1.00000
    158     -10.9246      1.00000
    159     -10.9030      1.00000
    160     -10.8416      1.00000
    161     -10.8117      1.00000
    162     -10.7775      1.00000
    163     -10.7583      1.00000
    164     -10.7433      1.00000
    165     -10.7136      1.00000
    166     -10.7079      1.00000
    167     -10.6706      1.00000
    168     -10.6623      1.00000
    169     -10.6464      1.00000
    170     -10.5599      1.00000
    171     -10.4943      1.00000
    172     -10.4842      1.00000
    173     -10.4561      1.00000
    174     -10.4307      1.00000
    175     -10.4071      1.00000
    176     -10.3428      1.00000
    177     -10.2051      1.00000
    178     -10.1760      1.00000
    179     -10.1194      1.00000
    180     -10.0752      1.00000
    181     -10.0365      1.00000
    182     -10.0353      1.00000
    183     -10.0158      1.00000
    184      -9.9898      1.00000
    185      -9.9454      1.00000
    186      -9.8798      1.00000
    187      -9.8557      1.00000
    188      -9.8173      1.00000
    189      -9.7944      1.00000
    190      -9.7296      1.00000
    191      -9.7135      1.00000
    192      -9.7029      1.00000
    193      -9.6787      1.00000
    194      -9.6724      1.00000
    195      -9.6649      1.00000
    196      -9.5216      1.00000
    197      -9.5177      1.00000
    198      -9.4761      1.00000
    199      -9.4650      1.00000
    200      -9.4465      1.00000
    201      -9.4308      1.00000
    202      -9.4265      1.00000
    203      -9.4145      1.00000
    204      -9.4020      1.00000
    205      -9.3659      1.00000
    206      -9.3633      1.00000
    207      -9.3470      1.00000
    208      -9.3231      1.00000
    209      -9.3141      1.00000
    210      -9.2897      1.00000
    211      -9.2796      1.00000
    212      -9.2695      1.00000
    213      -8.9719      1.00000
    214      -8.9590      1.00000
    215      -8.9497      1.00000
    216      -8.8858      1.00000
    217      -8.8774      1.00000
    218      -8.8153      1.00000
    219      -8.6657      1.00000
    220      -8.6591      1.00000
    221      -8.6437      1.00000
    222      -8.6368      1.00000
    223      -8.6278      1.00000
    224      -8.6218      1.00000
    225      -8.6102      1.00000
    226      -8.5457      1.00000
    227      -8.5178      1.00000
    228      -8.4926      1.00000
    229      -8.4791      1.00000
    230      -8.4644      1.00000
    231      -8.4403      1.00000
    232      -8.4297      1.00000
    233      -8.4240      1.00000
    234      -8.4137      1.00000
    235      -8.3705      1.00000
    236      -8.3592      1.00000
    237      -8.2265      1.00000
    238      -8.2166      1.00000
    239      -8.1665      1.00000
    240      -8.1368      1.00000
    241      -8.1268      1.00000
    242      -8.1022      1.00000
    243      -7.5700      1.00000
    244      -7.5563      1.00000
    245      -7.5253      1.00000
    246      -7.5070      1.00000
    247      -7.4734      1.00000
    248      -7.4674      1.00000
    249      -7.4465      1.00000
    250      -7.4390      1.00000
    251      -7.4267      1.00000
    252      -7.3908      1.00000
    253      -7.3756      1.00000
    254      -7.3460      1.00000
    255      -7.3358      1.00000
    256      -7.3212      1.00000
    257      -7.3001      1.00000
    258      -7.2481      1.00000
    259      -7.2419      1.00000
    260      -7.2222      1.00000
    261      -7.2101      1.00000
    262      -7.1881      1.00000
    263      -7.1255      1.00000
    264      -7.0936      1.00000
    265      -7.0706      1.00000
    266      -7.0255      1.00000
    267      -6.9902      1.00000
    268      -6.9679      1.00000
    269      -6.9649      1.00000
    270      -6.9435      1.00000
    271      -6.9036      1.00000
    272      -6.8920      1.00000
    273      -6.8646      1.00000
    274      -6.8152      1.00000
    275      -6.7870      1.00000
    276      -6.7545      1.00000
    277      -6.7390      1.00000
    278      -6.7091      1.00000
    279      -6.7049      1.00000
    280      -6.6878      1.00000
    281      -6.6444      1.00000
    282      -6.6222      1.00000
    283      -6.6017      1.00000
    284      -6.5719      1.00000
    285      -6.5405      1.00000
    286      -6.5315      1.00000
    287      -6.5000      1.00000
    288      -6.4389      1.00000
    289      -6.4116      1.00000
    290      -6.4090      1.00000
    291      -6.3772      1.00000
    292      -6.3303      1.00000
    293      -6.3044      1.00000
    294      -6.2776      1.00000
    295      -6.2654      1.00000
    296      -6.2534      1.00000
    297      -6.1490      1.00000
    298      -6.1405      1.00000
    299      -6.1296      1.00000
    300      -6.1059      1.00000
    301      -6.0209      1.00000
    302      -5.9895      1.00000
    303      -5.9539      1.00000
    304      -5.8885      1.00000
    305      -5.8870      1.00000
    306      -5.8686      1.00000
    307      -5.8360      1.00000
    308      -5.8059      1.00000
    309      -5.8019      1.00000
    310      -5.6445      1.00000
    311      -5.5963      1.00000
    312      -5.5827      1.00000
    313      -5.5776      1.00000
    314      -5.5384      1.00000
    315      -5.5078      1.00000
    316      -5.4611      1.00000
    317      -5.4519      1.00000
    318      -5.4228      1.00000
    319      -5.4009      1.00000
    320      -5.3727      1.00000
    321      -5.2595      1.00000
    322      -5.2118      1.00000
    323      -5.1883      1.00000
    324      -5.1530      1.00000
    325      -5.0527      1.00000
    326      -5.0247      1.00000
    327      -5.0014      1.00000
    328      -4.9832      1.00000
    329      -4.9598      1.00000
    330      -4.9499      1.00000
    331      -4.9214      1.00000
    332      -4.9176      1.00000
    333      -4.8881      1.00000
    334      -4.8763      1.00000
    335      -4.8669      1.00000
    336      -4.8490      1.00000
    337      -4.8389      1.00000
    338      -4.8188      1.00000
    339      -4.8020      1.00000
    340      -4.7950      1.00000
    341      -4.7817      1.00000
    342      -4.7236      1.00000
    343      -4.6995      1.00000
    344      -4.6707      1.00000
    345      -4.6611      1.00000
    346      -4.6461      1.00000
    347      -4.6354      1.00000
    348      -4.5703      1.00000
    349      -4.5591      1.00000
    350      -4.5434      1.00000
    351      -4.5380      1.00000
    352      -4.3955      1.00000
    353      -4.3123      1.00000
    354      -4.2760      1.00000
    355      -4.2127      1.00000
    356      -4.1007      1.00000
    357      -4.0878      1.00000
    358      -4.0717      1.00000
    359      -4.0184      1.00000
    360      -3.9801      1.00000
    361      -3.7503      1.00000
    362      -3.7406      1.00000
    363      -3.7324      1.00000
    364      -3.6519      1.00000
    365      -3.6169      1.00000
    366      -3.5484      1.00000
    367      -3.4980      1.00000
    368      -3.4836      1.00000
    369      -3.3943      1.00000
    370      -3.3456      1.00000
    371      -3.3267      1.00000
    372      -2.8853      1.00000
    373      -2.8095      1.00000
    374      -2.7679      1.00000
    375      -2.7243      1.00000
    376      -2.7108      1.00000
    377      -2.6736      1.00000
    378      -2.6614      1.00000
    379      -2.3639      0.00000
    380      -1.0884      0.00000
    381      -1.0382      0.00000
    382      -0.9584      0.00000
    383      -0.9251      0.00000
    384      -0.9166      0.00000
    385      -0.9064      0.00000
    386      -0.8824      0.00000
    387      -0.8816      0.00000
    388      -0.8667      0.00000
    389      -0.8545      0.00000
    390      -0.8217      0.00000
    391      -0.8033      0.00000
    392      -0.7911      0.00000
    393      -0.5699      0.00000
    394      -0.5485      0.00000
    395      -0.5274      0.00000
    396      -0.4625      0.00000
    397      -0.4195      0.00000
    398      -0.4065      0.00000
    399      -0.3934      0.00000
    400      -0.3828      0.00000
    401      -0.3593      0.00000
    402      -0.3553      0.00000
    403      -0.3533      0.00000
    404      -0.3146      0.00000
    405      -0.2755      0.00000
    406      -0.2417      0.00000
    407      -0.2174      0.00000
    408      -0.2005      0.00000
    409      -0.1581      0.00000
    410      -0.1450      0.00000
    411      -0.0725      0.00000
    412      -0.0489      0.00000
    413      -0.0395      0.00000
    414      -0.0286      0.00000
    415       0.0009      0.00000
    416       0.0091      0.00000
    417       0.1159      0.00000
    418       0.1223      0.00000
    419       0.1677      0.00000
    420       0.1809      0.00000
    421       0.2051      0.00000
    422       0.2476      0.00000
    423       0.6514      0.00000
    424       0.7034      0.00000
    425       0.7065      0.00000
    426       0.7709      0.00000
    427       0.8087      0.00000
    428       0.8809      0.00000
    429       0.9280      0.00000
    430       0.9582      0.00000
    431       0.9602      0.00000
    432       1.0195      0.00000
    433       1.0953      0.00000
    434       1.1439      0.00000
    435       1.1490      0.00000
    436       1.1612      0.00000
    437       1.2274      0.00000
    438       1.2310      0.00000
    439       1.2804      0.00000
    440       1.4186      0.00000
    441       1.4406      0.00000
    442       1.5258      0.00000
    443       1.6082      0.00000
    444       1.6244      0.00000
    445       1.6459      0.00000
    446       1.6598      0.00000
    447       1.7030      0.00000
    448       1.7268      0.00000
    449       1.7433      0.00000
    450       1.7500      0.00000
    451       1.8137      0.00000
    452       1.8722      0.00000
    453       1.9194      0.00000
    454       1.9815      0.00000
    455       1.9975      0.00000
    456       2.0013      0.00000
    457       2.0444      0.00000
    458       2.1060      0.00000
    459       2.1379      0.00000
    460       2.2005      0.00000
    461       2.2189      0.00000
    462       2.2382      0.00000
    463       2.2735      0.00000
    464       2.2950      0.00000
    465       2.3208      0.00000
    466       2.3485      0.00000
    467       2.3861      0.00000
    468       2.4070      0.00000
    469       2.4105      0.00000
    470       2.4478      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0435      1.00000
      2     -52.8711      1.00000
      3     -52.7922      1.00000
      4     -52.7855      1.00000
      5     -52.7822      1.00000
      6     -52.7740      1.00000
      7     -52.7616      1.00000
      8     -52.6831      1.00000
      9     -52.6059      1.00000
     10     -52.5932      1.00000
     11     -52.5926      1.00000
     12     -52.5781      1.00000
     13     -52.5659      1.00000
     14     -52.5439      1.00000
     15     -52.5260      1.00000
     16     -52.5215      1.00000
     17     -52.5051      1.00000
     18     -52.4978      1.00000
     19     -48.0860      1.00000
     20     -48.0451      1.00000
     21     -48.0320      1.00000
     22     -48.0258      1.00000
     23     -48.0215      1.00000
     24     -48.0149      1.00000
     25     -47.9023      1.00000
     26     -47.8605      1.00000
     27     -47.8476      1.00000
     28     -47.8358      1.00000
     29     -47.8283      1.00000
     30     -47.8260      1.00000
     31     -47.8246      1.00000
     32     -47.7743      1.00000
     33     -47.7665      1.00000
     34     -47.7642      1.00000
     35     -47.7626      1.00000
     36     -47.7546      1.00000
     37     -25.7330      1.00000
     38     -25.6375      1.00000
     39     -25.5884      1.00000
     40     -25.5735      1.00000
     41     -25.5724      1.00000
     42     -25.5284      1.00000
     43     -25.5130      1.00000
     44     -25.4879      1.00000
     45     -25.4810      1.00000
     46     -25.4730      1.00000
     47     -25.4602      1.00000
     48     -25.3742      1.00000
     49     -23.9267      1.00000
     50     -23.8361      1.00000
     51     -23.7865      1.00000
     52     -23.7527      1.00000
     53     -23.7442      1.00000
     54     -23.7431      1.00000
     55     -23.7329      1.00000
     56     -23.7239      1.00000
     57     -23.7183      1.00000
     58     -23.6830      1.00000
     59     -23.6828      1.00000
     60     -23.6720      1.00000
     61     -23.3532      1.00000
     62     -23.2095      1.00000
     63     -23.1709      1.00000
     64     -23.1528      1.00000
     65     -23.1514      1.00000
     66     -23.1314      1.00000
     67     -23.1240      1.00000
     68     -23.1198      1.00000
     69     -23.1142      1.00000
     70     -23.0931      1.00000
     71     -23.0836      1.00000
     72     -23.0170      1.00000
     73     -19.9254      1.00000
     74     -19.9193      1.00000
     75     -19.9101      1.00000
     76     -19.9059      1.00000
     77     -19.8990      1.00000
     78     -19.8952      1.00000
     79     -19.8924      1.00000
     80     -19.3184      1.00000
     81     -19.3044      1.00000
     82     -19.2905      1.00000
     83     -19.2811      1.00000
     84     -19.2760      1.00000
     85     -19.2734      1.00000
     86     -17.5531      1.00000
     87     -17.5422      1.00000
     88     -17.5079      1.00000
     89     -17.4930      1.00000
     90     -17.4839      1.00000
     91     -17.4760      1.00000
     92     -17.3148      1.00000
     93     -17.2993      1.00000
     94     -17.2925      1.00000
     95     -17.2858      1.00000
     96     -17.2785      1.00000
     97     -17.2700      1.00000
     98     -17.0244      1.00000
     99     -17.0165      1.00000
    100     -17.0034      1.00000
    101     -17.0025      1.00000
    102     -16.9940      1.00000
    103     -16.9923      1.00000
    104     -15.9061      1.00000
    105     -15.8765      1.00000
    106     -15.8352      1.00000
    107     -15.8117      1.00000
    108     -15.8005      1.00000
    109     -15.7899      1.00000
    110     -14.5175      1.00000
    111     -14.4893      1.00000
    112     -14.4756      1.00000
    113     -14.4740      1.00000
    114     -14.4582      1.00000
    115     -14.4477      1.00000
    116     -14.4375      1.00000
    117     -14.1043      1.00000
    118     -14.0874      1.00000
    119     -14.0733      1.00000
    120     -14.0688      1.00000
    121     -14.0438      1.00000
    122     -14.0233      1.00000
    123     -13.5855      1.00000
    124     -13.5687      1.00000
    125     -13.4764      1.00000
    126     -13.4461      1.00000
    127     -13.4013      1.00000
    128     -13.3873      1.00000
    129     -13.1456      1.00000
    130     -13.1215      1.00000
    131     -13.1117      1.00000
    132     -13.0996      1.00000
    133     -13.0912      1.00000
    134     -13.0865      1.00000
    135     -12.6489      1.00000
    136     -12.6440      1.00000
    137     -12.4854      1.00000
    138     -12.4607      1.00000
    139     -12.4474      1.00000
    140     -12.4333      1.00000
    141     -12.4045      1.00000
    142     -12.3708      1.00000
    143     -12.1338      1.00000
    144     -12.1060      1.00000
    145     -12.0020      1.00000
    146     -11.9773      1.00000
    147     -11.6213      1.00000
    148     -11.6014      1.00000
    149     -11.5469      1.00000
    150     -11.5306      1.00000
    151     -11.4142      1.00000
    152     -11.3927      1.00000
    153     -11.1683      1.00000
    154     -11.0891      1.00000
    155     -11.0521      1.00000
    156     -11.0321      1.00000
    157     -10.9977      1.00000
    158     -10.9580      1.00000
    159     -10.9010      1.00000
    160     -10.8154      1.00000
    161     -10.7906      1.00000
    162     -10.7784      1.00000
    163     -10.7467      1.00000
    164     -10.7317      1.00000
    165     -10.7208      1.00000
    166     -10.7105      1.00000
    167     -10.7016      1.00000
    168     -10.6569      1.00000
    169     -10.6205      1.00000
    170     -10.6078      1.00000
    171     -10.5092      1.00000
    172     -10.4566      1.00000
    173     -10.4361      1.00000
    174     -10.4187      1.00000
    175     -10.3896      1.00000
    176     -10.3693      1.00000
    177     -10.1599      1.00000
    178     -10.1302      1.00000
    179     -10.1289      1.00000
    180     -10.1014      1.00000
    181     -10.0729      1.00000
    182     -10.0625      1.00000
    183      -9.9803      1.00000
    184      -9.9504      1.00000
    185      -9.9336      1.00000
    186      -9.9292      1.00000
    187      -9.8883      1.00000
    188      -9.8814      1.00000
    189      -9.7605      1.00000
    190      -9.7571      1.00000
    191      -9.7215      1.00000
    192      -9.7106      1.00000
    193      -9.6276      1.00000
    194      -9.6141      1.00000
    195      -9.6095      1.00000
    196      -9.5972      1.00000
    197      -9.5512      1.00000
    198      -9.5275      1.00000
    199      -9.4529      1.00000
    200      -9.4285      1.00000
    201      -9.4225      1.00000
    202      -9.4037      1.00000
    203      -9.3860      1.00000
    204      -9.3759      1.00000
    205      -9.3591      1.00000
    206      -9.3565      1.00000
    207      -9.3361      1.00000
    208      -9.3177      1.00000
    209      -9.3145      1.00000
    210      -9.3099      1.00000
    211      -9.2997      1.00000
    212      -9.2861      1.00000
    213      -8.8433      1.00000
    214      -8.8202      1.00000
    215      -8.7982      1.00000
    216      -8.7957      1.00000
    217      -8.7898      1.00000
    218      -8.7828      1.00000
    219      -8.7741      1.00000
    220      -8.7736      1.00000
    221      -8.7710      1.00000
    222      -8.7511      1.00000
    223      -8.7295      1.00000
    224      -8.7154      1.00000
    225      -8.6412      1.00000
    226      -8.5532      1.00000
    227      -8.5190      1.00000
    228      -8.4882      1.00000
    229      -8.4711      1.00000
    230      -8.4645      1.00000
    231      -8.4548      1.00000
    232      -8.4204      1.00000
    233      -8.3993      1.00000
    234      -8.3925      1.00000
    235      -8.3808      1.00000
    236      -8.3732      1.00000
    237      -8.2190      1.00000
    238      -8.1970      1.00000
    239      -8.1938      1.00000
    240      -8.1850      1.00000
    241      -8.1143      1.00000
    242      -8.1000      1.00000
    243      -7.5761      1.00000
    244      -7.5505      1.00000
    245      -7.5401      1.00000
    246      -7.5151      1.00000
    247      -7.4562      1.00000
    248      -7.4448      1.00000
    249      -7.4334      1.00000
    250      -7.4217      1.00000
    251      -7.4188      1.00000
    252      -7.4126      1.00000
    253      -7.3833      1.00000
    254      -7.3673      1.00000
    255      -7.3214      1.00000
    256      -7.3075      1.00000
    257      -7.2752      1.00000
    258      -7.2659      1.00000
    259      -7.2363      1.00000
    260      -7.2236      1.00000
    261      -7.2046      1.00000
    262      -7.1603      1.00000
    263      -7.1359      1.00000
    264      -7.0883      1.00000
    265      -7.0526      1.00000
    266      -7.0237      1.00000
    267      -6.9975      1.00000
    268      -6.9912      1.00000
    269      -6.9632      1.00000
    270      -6.9323      1.00000
    271      -6.8918      1.00000
    272      -6.8841      1.00000
    273      -6.8565      1.00000
    274      -6.8223      1.00000
    275      -6.8003      1.00000
    276      -6.7802      1.00000
    277      -6.7481      1.00000
    278      -6.7232      1.00000
    279      -6.6892      1.00000
    280      -6.6734      1.00000
    281      -6.6358      1.00000
    282      -6.6305      1.00000
    283      -6.6108      1.00000
    284      -6.5776      1.00000
    285      -6.5490      1.00000
    286      -6.5309      1.00000
    287      -6.4598      1.00000
    288      -6.4447      1.00000
    289      -6.4238      1.00000
    290      -6.4095      1.00000
    291      -6.3858      1.00000
    292      -6.3508      1.00000
    293      -6.2876      1.00000
    294      -6.2739      1.00000
    295      -6.1817      1.00000
    296      -6.1566      1.00000
    297      -6.1406      1.00000
    298      -6.1374      1.00000
    299      -6.1293      1.00000
    300      -6.0709      1.00000
    301      -6.0530      1.00000
    302      -6.0013      1.00000
    303      -5.9547      1.00000
    304      -5.9473      1.00000
    305      -5.9374      1.00000
    306      -5.9250      1.00000
    307      -5.8587      1.00000
    308      -5.7520      1.00000
    309      -5.7385      1.00000
    310      -5.7306      1.00000
    311      -5.7153      1.00000
    312      -5.5943      1.00000
    313      -5.5513      1.00000
    314      -5.5352      1.00000
    315      -5.4892      1.00000
    316      -5.4599      1.00000
    317      -5.4418      1.00000
    318      -5.4033      1.00000
    319      -5.3855      1.00000
    320      -5.3439      1.00000
    321      -5.3100      1.00000
    322      -5.2606      1.00000
    323      -5.1013      1.00000
    324      -5.0539      1.00000
    325      -5.0353      1.00000
    326      -5.0258      1.00000
    327      -5.0131      1.00000
    328      -4.9768      1.00000
    329      -4.9529      1.00000
    330      -4.9411      1.00000
    331      -4.9385      1.00000
    332      -4.9193      1.00000
    333      -4.9164      1.00000
    334      -4.8914      1.00000
    335      -4.8845      1.00000
    336      -4.8627      1.00000
    337      -4.8528      1.00000
    338      -4.8275      1.00000
    339      -4.8123      1.00000
    340      -4.8021      1.00000
    341      -4.7689      1.00000
    342      -4.7107      1.00000
    343      -4.7043      1.00000
    344      -4.6718      1.00000
    345      -4.6507      1.00000
    346      -4.6394      1.00000
    347      -4.6215      1.00000
    348      -4.5994      1.00000
    349      -4.5664      1.00000
    350      -4.5536      1.00000
    351      -4.5129      1.00000
    352      -4.3846      1.00000
    353      -4.3130      1.00000
    354      -4.2779      1.00000
    355      -4.2147      1.00000
    356      -4.1239      1.00000
    357      -4.0785      1.00000
    358      -4.0641      1.00000
    359      -4.0369      1.00000
    360      -3.9576      1.00000
    361      -3.7822      1.00000
    362      -3.7362      1.00000
    363      -3.6757      1.00000
    364      -3.6645      1.00000
    365      -3.6485      1.00000
    366      -3.5425      1.00000
    367      -3.5000      1.00000
    368      -3.4745      1.00000
    369      -3.3974      1.00000
    370      -3.3419      1.00000
    371      -3.3242      1.00000
    372      -2.8894      1.00000
    373      -2.8131      1.00000
    374      -2.7601      1.00000
    375      -2.7333      1.00000
    376      -2.7129      1.00000
    377      -2.6704      1.00000
    378      -2.6557      1.00000
    379      -2.3660      0.00000
    380      -1.0335      0.00000
    381      -1.0148      0.00000
    382      -0.9921      0.00000
    383      -0.9733      0.00000
    384      -0.9504      0.00000
    385      -0.9336      0.00000
    386      -0.8931      0.00000
    387      -0.8697      0.00000
    388      -0.8598      0.00000
    389      -0.8513      0.00000
    390      -0.8213      0.00000
    391      -0.8038      0.00000
    392      -0.7515      0.00000
    393      -0.5762      0.00000
    394      -0.5538      0.00000
    395      -0.4642      0.00000
    396      -0.4577      0.00000
    397      -0.4381      0.00000
    398      -0.4140      0.00000
    399      -0.3956      0.00000
    400      -0.3890      0.00000
    401      -0.3810      0.00000
    402      -0.3677      0.00000
    403      -0.3362      0.00000
    404      -0.3279      0.00000
    405      -0.2610      0.00000
    406      -0.2284      0.00000
    407      -0.2236      0.00000
    408      -0.1903      0.00000
    409      -0.1708      0.00000
    410      -0.1380      0.00000
    411      -0.0730      0.00000
    412      -0.0542      0.00000
    413      -0.0230      0.00000
    414      -0.0173      0.00000
    415      -0.0034      0.00000
    416       0.0007      0.00000
    417       0.1195      0.00000
    418       0.1361      0.00000
    419       0.1575      0.00000
    420       0.1809      0.00000
    421       0.1909      0.00000
    422       0.2367      0.00000
    423       0.6440      0.00000
    424       0.7060      0.00000
    425       0.7151      0.00000
    426       0.8122      0.00000
    427       0.8314      0.00000
    428       0.8714      0.00000
    429       0.8918      0.00000
    430       0.9421      0.00000
    431       0.9756      0.00000
    432       0.9841      0.00000
    433       1.0802      0.00000
    434       1.1096      0.00000
    435       1.1371      0.00000
    436       1.1916      0.00000
    437       1.2188      0.00000
    438       1.2415      0.00000
    439       1.2530      0.00000
    440       1.4952      0.00000
    441       1.5099      0.00000
    442       1.5374      0.00000
    443       1.6042      0.00000
    444       1.6281      0.00000
    445       1.6345      0.00000
    446       1.6603      0.00000
    447       1.6734      0.00000
    448       1.6837      0.00000
    449       1.6930      0.00000
    450       1.7200      0.00000
    451       1.7523      0.00000
    452       1.7653      0.00000
    453       1.8703      0.00000
    454       1.8973      0.00000
    455       1.9765      0.00000
    456       2.0124      0.00000
    457       2.0466      0.00000
    458       2.1008      0.00000
    459       2.2367      0.00000
    460       2.2629      0.00000
    461       2.2876      0.00000
    462       2.3112      0.00000
    463       2.3354      0.00000
    464       2.3712      0.00000
    465       2.3804      0.00000
    466       2.4004      0.00000
    467       2.4370      0.00000
    468       2.4578      0.00000
    469       2.5037      0.00000
    470       2.5417      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8273      1.00000
      2     -52.7839      1.00000
      3     -52.7687      1.00000
      4     -52.7610      1.00000
      5     -52.7574      1.00000
      6     -52.7559      1.00000
      7     -52.6344      1.00000
      8     -52.5886      1.00000
      9     -52.5736      1.00000
     10     -52.5721      1.00000
     11     -52.5680      1.00000
     12     -52.5536      1.00000
     13     -52.5470      1.00000
     14     -52.5156      1.00000
     15     -52.5014      1.00000
     16     -52.5010      1.00000
     17     -52.5001      1.00000
     18     -52.4988      1.00000
     19     -50.6094      1.00000
     20     -49.9358      1.00000
     21     -49.8315      1.00000
     22     -48.0652      1.00000
     23     -48.0542      1.00000
     24     -48.0444      1.00000
     25     -48.0366      1.00000
     26     -48.0241      1.00000
     27     -47.8903      1.00000
     28     -47.8755      1.00000
     29     -47.8654      1.00000
     30     -47.8516      1.00000
     31     -47.8374      1.00000
     32     -47.8158      1.00000
     33     -47.7931      1.00000
     34     -47.7816      1.00000
     35     -47.7661      1.00000
     36     -47.7561      1.00000
     37     -25.7497      1.00000
     38     -25.6388      1.00000
     39     -25.5983      1.00000
     40     -25.5728      1.00000
     41     -25.5399      1.00000
     42     -25.5375      1.00000
     43     -25.5337      1.00000
     44     -25.4868      1.00000
     45     -25.4848      1.00000
     46     -25.4740      1.00000
     47     -25.4619      1.00000
     48     -25.4283      1.00000
     49     -23.9488      1.00000
     50     -23.8412      1.00000
     51     -23.7896      1.00000
     52     -23.7568      1.00000
     53     -23.7528      1.00000
     54     -23.7500      1.00000
     55     -23.7349      1.00000
     56     -23.7271      1.00000
     57     -23.6976      1.00000
     58     -23.6934      1.00000
     59     -23.6922      1.00000
     60     -23.6738      1.00000
     61     -23.3786      1.00000
     62     -23.2068      1.00000
     63     -23.1901      1.00000
     64     -23.1422      1.00000
     65     -23.1389      1.00000
     66     -23.1325      1.00000
     67     -23.1266      1.00000
     68     -23.1261      1.00000
     69     -23.1208      1.00000
     70     -23.1125      1.00000
     71     -23.0734      1.00000
     72     -23.0727      1.00000
     73     -19.9271      1.00000
     74     -19.9198      1.00000
     75     -19.9112      1.00000
     76     -19.9076      1.00000
     77     -19.8981      1.00000
     78     -19.8942      1.00000
     79     -19.3715      1.00000
     80     -19.3191      1.00000
     81     -19.3040      1.00000
     82     -19.2937      1.00000
     83     -19.2816      1.00000
     84     -19.2778      1.00000
     85     -19.2737      1.00000
     86     -17.5667      1.00000
     87     -17.5292      1.00000
     88     -17.5143      1.00000
     89     -17.4963      1.00000
     90     -17.4838      1.00000
     91     -17.4801      1.00000
     92     -17.3224      1.00000
     93     -17.3067      1.00000
     94     -17.2994      1.00000
     95     -17.2851      1.00000
     96     -17.2711      1.00000
     97     -17.2629      1.00000
     98     -17.0261      1.00000
     99     -17.0187      1.00000
    100     -17.0047      1.00000
    101     -17.0034      1.00000
    102     -16.9989      1.00000
    103     -16.9923      1.00000
    104     -15.9109      1.00000
    105     -15.8681      1.00000
    106     -15.8503      1.00000
    107     -15.8121      1.00000
    108     -15.7997      1.00000
    109     -15.7901      1.00000
    110     -14.5239      1.00000
    111     -14.4961      1.00000
    112     -14.4765      1.00000
    113     -14.4679      1.00000
    114     -14.4599      1.00000
    115     -14.4470      1.00000
    116     -14.4420      1.00000
    117     -14.1153      1.00000
    118     -14.0968      1.00000
    119     -14.0789      1.00000
    120     -14.0693      1.00000
    121     -14.0537      1.00000
    122     -14.0151      1.00000
    123     -13.6114      1.00000
    124     -13.5255      1.00000
    125     -13.5030      1.00000
    126     -13.4402      1.00000
    127     -13.4297      1.00000
    128     -13.3715      1.00000
    129     -13.1484      1.00000
    130     -13.1242      1.00000
    131     -13.1062      1.00000
    132     -13.1027      1.00000
    133     -13.0958      1.00000
    134     -13.0902      1.00000
    135     -12.6494      1.00000
    136     -12.5968      1.00000
    137     -12.5724      1.00000
    138     -12.4787      1.00000
    139     -12.4669      1.00000
    140     -12.4092      1.00000
    141     -12.3935      1.00000
    142     -12.2873      1.00000
    143     -12.2647      1.00000
    144     -12.0526      1.00000
    145     -12.0114      1.00000
    146     -11.9852      1.00000
    147     -11.6350      1.00000
    148     -11.6226      1.00000
    149     -11.5756      1.00000
    150     -11.4705      1.00000
    151     -11.4284      1.00000
    152     -11.4096      1.00000
    153     -11.1599      1.00000
    154     -11.1078      1.00000
    155     -11.0445      1.00000
    156     -11.0295      1.00000
    157     -10.9734      1.00000
    158     -10.9258      1.00000
    159     -10.9053      1.00000
    160     -10.8380      1.00000
    161     -10.8125      1.00000
    162     -10.8041      1.00000
    163     -10.7517      1.00000
    164     -10.7436      1.00000
    165     -10.7272      1.00000
    166     -10.7200      1.00000
    167     -10.6952      1.00000
    168     -10.6600      1.00000
    169     -10.6467      1.00000
    170     -10.5742      1.00000
    171     -10.4963      1.00000
    172     -10.4808      1.00000
    173     -10.4651      1.00000
    174     -10.4427      1.00000
    175     -10.4231      1.00000
    176     -10.3450      1.00000
    177     -10.2120      1.00000
    178     -10.1809      1.00000
    179     -10.1221      1.00000
    180     -10.0781      1.00000
    181     -10.0459      1.00000
    182     -10.0345      1.00000
    183     -10.0171      1.00000
    184      -9.9928      1.00000
    185      -9.9509      1.00000
    186      -9.8828      1.00000
    187      -9.8555      1.00000
    188      -9.8217      1.00000
    189      -9.7971      1.00000
    190      -9.7304      1.00000
    191      -9.7172      1.00000
    192      -9.7031      1.00000
    193      -9.6871      1.00000
    194      -9.6736      1.00000
    195      -9.6660      1.00000
    196      -9.5248      1.00000
    197      -9.5190      1.00000
    198      -9.4884      1.00000
    199      -9.4675      1.00000
    200      -9.4467      1.00000
    201      -9.4353      1.00000
    202      -9.4318      1.00000
    203      -9.4141      1.00000
    204      -9.4065      1.00000
    205      -9.3765      1.00000
    206      -9.3684      1.00000
    207      -9.3477      1.00000
    208      -9.3336      1.00000
    209      -9.3149      1.00000
    210      -9.2958      1.00000
    211      -9.2919      1.00000
    212      -9.2794      1.00000
    213      -8.9731      1.00000
    214      -8.9598      1.00000
    215      -8.9505      1.00000
    216      -8.8886      1.00000
    217      -8.8789      1.00000
    218      -8.8163      1.00000
    219      -8.6991      1.00000
    220      -8.6595      1.00000
    221      -8.6515      1.00000
    222      -8.6427      1.00000
    223      -8.6287      1.00000
    224      -8.6221      1.00000
    225      -8.6138      1.00000
    226      -8.5431      1.00000
    227      -8.5261      1.00000
    228      -8.4982      1.00000
    229      -8.4866      1.00000
    230      -8.4553      1.00000
    231      -8.4492      1.00000
    232      -8.4327      1.00000
    233      -8.4262      1.00000
    234      -8.4143      1.00000
    235      -8.3732      1.00000
    236      -8.3623      1.00000
    237      -8.2328      1.00000
    238      -8.2185      1.00000
    239      -8.1706      1.00000
    240      -8.1341      1.00000
    241      -8.1279      1.00000
    242      -8.1030      1.00000
    243      -7.5611      1.00000
    244      -7.5544      1.00000
    245      -7.5206      1.00000
    246      -7.5100      1.00000
    247      -7.4740      1.00000
    248      -7.4675      1.00000
    249      -7.4558      1.00000
    250      -7.4347      1.00000
    251      -7.4309      1.00000
    252      -7.3878      1.00000
    253      -7.3772      1.00000
    254      -7.3461      1.00000
    255      -7.3344      1.00000
    256      -7.3248      1.00000
    257      -7.2498      1.00000
    258      -7.2450      1.00000
    259      -7.2271      1.00000
    260      -7.2111      1.00000
    261      -7.1931      1.00000
    262      -7.1618      1.00000
    263      -7.1480      1.00000
    264      -7.0987      1.00000
    265      -7.0456      1.00000
    266      -7.0190      1.00000
    267      -6.9970      1.00000
    268      -6.9853      1.00000
    269      -6.9419      1.00000
    270      -6.9263      1.00000
    271      -6.8997      1.00000
    272      -6.8884      1.00000
    273      -6.8474      1.00000
    274      -6.7888      1.00000
    275      -6.7768      1.00000
    276      -6.7420      1.00000
    277      -6.7247      1.00000
    278      -6.7160      1.00000
    279      -6.6785      1.00000
    280      -6.6486      1.00000
    281      -6.6360      1.00000
    282      -6.6236      1.00000
    283      -6.6058      1.00000
    284      -6.5744      1.00000
    285      -6.5021      1.00000
    286      -6.4822      1.00000
    287      -6.4783      1.00000
    288      -6.4582      1.00000
    289      -6.4182      1.00000
    290      -6.3730      1.00000
    291      -6.3448      1.00000
    292      -6.3221      1.00000
    293      -6.3199      1.00000
    294      -6.2830      1.00000
    295      -6.2744      1.00000
    296      -6.2502      1.00000
    297      -6.1584      1.00000
    298      -6.1337      1.00000
    299      -6.1310      1.00000
    300      -6.0933      1.00000
    301      -5.9640      1.00000
    302      -5.9569      1.00000
    303      -5.9072      1.00000
    304      -5.8872      1.00000
    305      -5.8823      1.00000
    306      -5.8809      1.00000
    307      -5.8096      1.00000
    308      -5.7475      1.00000
    309      -5.7283      1.00000
    310      -5.6468      1.00000
    311      -5.5986      1.00000
    312      -5.5852      1.00000
    313      -5.5789      1.00000
    314      -5.5155      1.00000
    315      -5.4974      1.00000
    316      -5.4587      1.00000
    317      -5.4461      1.00000
    318      -5.3875      1.00000
    319      -5.3223      1.00000
    320      -5.2321      1.00000
    321      -5.1939      1.00000
    322      -5.1853      1.00000
    323      -5.0993      1.00000
    324      -5.0624      1.00000
    325      -5.0388      1.00000
    326      -5.0155      1.00000
    327      -4.9788      1.00000
    328      -4.9548      1.00000
    329      -4.9498      1.00000
    330      -4.9349      1.00000
    331      -4.9253      1.00000
    332      -4.9070      1.00000
    333      -4.8824      1.00000
    334      -4.8676      1.00000
    335      -4.8635      1.00000
    336      -4.8336      1.00000
    337      -4.8233      1.00000
    338      -4.8080      1.00000
    339      -4.8071      1.00000
    340      -4.7961      1.00000
    341      -4.7432      1.00000
    342      -4.7154      1.00000
    343      -4.6803      1.00000
    344      -4.6695      1.00000
    345      -4.6560      1.00000
    346      -4.6466      1.00000
    347      -4.6352      1.00000
    348      -4.5927      1.00000
    349      -4.5519      1.00000
    350      -4.5475      1.00000
    351      -4.5397      1.00000
    352      -4.5276      1.00000
    353      -4.4769      1.00000
    354      -4.3351      1.00000
    355      -4.2894      1.00000
    356      -4.2606      1.00000
    357      -4.1177      1.00000
    358      -4.1013      1.00000
    359      -4.0737      1.00000
    360      -4.0612      1.00000
    361      -3.9951      1.00000
    362      -3.9861      1.00000
    363      -3.7647      1.00000
    364      -3.7483      1.00000
    365      -3.7281      1.00000
    366      -3.7022      1.00000
    367      -3.6154      1.00000
    368      -3.6065      1.00000
    369      -3.5107      1.00000
    370      -3.4971      1.00000
    371      -3.4920      1.00000
    372      -3.3765      1.00000
    373      -3.3468      1.00000
    374      -3.3389      1.00000
    375      -2.8153      1.00000
    376      -2.7202      1.00000
    377      -2.7095      1.00000
    378      -2.6740      1.00000
    379      -2.6416      1.00000
    380      -2.5907      1.00000
    381      -1.6970      0.00000
    382      -1.1742      0.00000
    383      -1.0572      0.00000
    384      -0.9907      0.00000
    385      -0.9527      0.00000
    386      -0.9227      0.00000
    387      -0.9151      0.00000
    388      -0.8965      0.00000
    389      -0.8776      0.00000
    390      -0.8579      0.00000
    391      -0.8437      0.00000
    392      -0.7960      0.00000
    393      -0.7677      0.00000
    394      -0.7330      0.00000
    395      -0.6258      0.00000
    396      -0.5562      0.00000
    397      -0.5362      0.00000
    398      -0.5192      0.00000
    399      -0.4796      0.00000
    400      -0.4500      0.00000
    401      -0.4057      0.00000
    402      -0.3873      0.00000
    403      -0.3735      0.00000
    404      -0.3625      0.00000
    405      -0.3255      0.00000
    406      -0.3046      0.00000
    407      -0.2660      0.00000
    408      -0.2412      0.00000
    409      -0.2229      0.00000
    410      -0.1996      0.00000
    411      -0.1721      0.00000
    412      -0.0621      0.00000
    413      -0.0499      0.00000
    414      -0.0467      0.00000
    415      -0.0293      0.00000
    416       0.0021      0.00000
    417       0.0711      0.00000
    418       0.1194      0.00000
    419       0.1473      0.00000
    420       0.1741      0.00000
    421       0.1958      0.00000
    422       0.2149      0.00000
    423       0.5007      0.00000
    424       0.6542      0.00000
    425       0.6918      0.00000
    426       0.7358      0.00000
    427       0.7581      0.00000
    428       0.8410      0.00000
    429       0.8799      0.00000
    430       0.9292      0.00000
    431       0.9518      0.00000
    432       0.9661      0.00000
    433       1.0629      0.00000
    434       1.1053      0.00000
    435       1.1414      0.00000
    436       1.1515      0.00000
    437       1.1711      0.00000
    438       1.2038      0.00000
    439       1.2308      0.00000
    440       1.2485      0.00000
    441       1.4364      0.00000
    442       1.4471      0.00000
    443       1.5479      0.00000
    444       1.6161      0.00000
    445       1.6261      0.00000
    446       1.6417      0.00000
    447       1.6869      0.00000
    448       1.7081      0.00000
    449       1.7331      0.00000
    450       1.7653      0.00000
    451       1.7824      0.00000
    452       1.8344      0.00000
    453       1.8650      0.00000
    454       1.9360      0.00000
    455       2.0067      0.00000
    456       2.0112      0.00000
    457       2.0622      0.00000
    458       2.0998      0.00000
    459       2.1328      0.00000
    460       2.1862      0.00000
    461       2.2033      0.00000
    462       2.2318      0.00000
    463       2.2780      0.00000
    464       2.2830      0.00000
    465       2.3035      0.00000
    466       2.3519      0.00000
    467       2.3769      0.00000
    468       2.3961      0.00000
    469       2.4189      0.00000
    470       2.4598      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8273      1.00000
      2     -52.7839      1.00000
      3     -52.7687      1.00000
      4     -52.7610      1.00000
      5     -52.7574      1.00000
      6     -52.7559      1.00000
      7     -52.6344      1.00000
      8     -52.5886      1.00000
      9     -52.5736      1.00000
     10     -52.5721      1.00000
     11     -52.5680      1.00000
     12     -52.5536      1.00000
     13     -52.5470      1.00000
     14     -52.5155      1.00000
     15     -52.5014      1.00000
     16     -52.5010      1.00000
     17     -52.5001      1.00000
     18     -52.4988      1.00000
     19     -50.6094      1.00000
     20     -49.9358      1.00000
     21     -49.8315      1.00000
     22     -48.0652      1.00000
     23     -48.0542      1.00000
     24     -48.0444      1.00000
     25     -48.0366      1.00000
     26     -48.0241      1.00000
     27     -47.8903      1.00000
     28     -47.8755      1.00000
     29     -47.8654      1.00000
     30     -47.8516      1.00000
     31     -47.8374      1.00000
     32     -47.8158      1.00000
     33     -47.7931      1.00000
     34     -47.7816      1.00000
     35     -47.7661      1.00000
     36     -47.7561      1.00000
     37     -25.7488      1.00000
     38     -25.6417      1.00000
     39     -25.5864      1.00000
     40     -25.5730      1.00000
     41     -25.5704      1.00000
     42     -25.5341      1.00000
     43     -25.5058      1.00000
     44     -25.4967      1.00000
     45     -25.4868      1.00000
     46     -25.4729      1.00000
     47     -25.4616      1.00000
     48     -25.4283      1.00000
     49     -23.9482      1.00000
     50     -23.8385      1.00000
     51     -23.7905      1.00000
     52     -23.7531      1.00000
     53     -23.7514      1.00000
     54     -23.7451      1.00000
     55     -23.7321      1.00000
     56     -23.7291      1.00000
     57     -23.7273      1.00000
     58     -23.6892      1.00000
     59     -23.6834      1.00000
     60     -23.6720      1.00000
     61     -23.3775      1.00000
     62     -23.2065      1.00000
     63     -23.1902      1.00000
     64     -23.1427      1.00000
     65     -23.1422      1.00000
     66     -23.1344      1.00000
     67     -23.1244      1.00000
     68     -23.1233      1.00000
     69     -23.1196      1.00000
     70     -23.0965      1.00000
     71     -23.0861      1.00000
     72     -23.0760      1.00000
     73     -19.9237      1.00000
     74     -19.9204      1.00000
     75     -19.9135      1.00000
     76     -19.9062      1.00000
     77     -19.8991      1.00000
     78     -19.8954      1.00000
     79     -19.3715      1.00000
     80     -19.3186      1.00000
     81     -19.3051      1.00000
     82     -19.2930      1.00000
     83     -19.2820      1.00000
     84     -19.2772      1.00000
     85     -19.2738      1.00000
     86     -17.5563      1.00000
     87     -17.5447      1.00000
     88     -17.5108      1.00000
     89     -17.4953      1.00000
     90     -17.4848      1.00000
     91     -17.4785      1.00000
     92     -17.3163      1.00000
     93     -17.3011      1.00000
     94     -17.2930      1.00000
     95     -17.2881      1.00000
     96     -17.2784      1.00000
     97     -17.2726      1.00000
     98     -17.0266      1.00000
     99     -17.0177      1.00000
    100     -17.0057      1.00000
    101     -17.0032      1.00000
    102     -16.9962      1.00000
    103     -16.9929      1.00000
    104     -15.9099      1.00000
    105     -15.8776      1.00000
    106     -15.8381      1.00000
    107     -15.8126      1.00000
    108     -15.8027      1.00000
    109     -15.7908      1.00000
    110     -14.5220      1.00000
    111     -14.4920      1.00000
    112     -14.4785      1.00000
    113     -14.4730      1.00000
    114     -14.4589      1.00000
    115     -14.4506      1.00000
    116     -14.4424      1.00000
    117     -14.1099      1.00000
    118     -14.0900      1.00000
    119     -14.0762      1.00000
    120     -14.0697      1.00000
    121     -14.0448      1.00000
    122     -14.0326      1.00000
    123     -13.5906      1.00000
    124     -13.5700      1.00000
    125     -13.4791      1.00000
    126     -13.4475      1.00000
    127     -13.4034      1.00000
    128     -13.3885      1.00000
    129     -13.1474      1.00000
    130     -13.1228      1.00000
    131     -13.1134      1.00000
    132     -13.0991      1.00000
    133     -13.0946      1.00000
    134     -13.0885      1.00000
    135     -12.6512      1.00000
    136     -12.6450      1.00000
    137     -12.4881      1.00000
    138     -12.4622      1.00000
    139     -12.4446      1.00000
    140     -12.4296      1.00000
    141     -12.4142      1.00000
    142     -12.3894      1.00000
    143     -12.1374      1.00000
    144     -12.1142      1.00000
    145     -12.0055      1.00000
    146     -11.9927      1.00000
    147     -11.6288      1.00000
    148     -11.6061      1.00000
    149     -11.5523      1.00000
    150     -11.5373      1.00000
    151     -11.4202      1.00000
    152     -11.3989      1.00000
    153     -11.1569      1.00000
    154     -11.1112      1.00000
    155     -11.0557      1.00000
    156     -11.0323      1.00000
    157     -10.9975      1.00000
    158     -10.9598      1.00000
    159     -10.8991      1.00000
    160     -10.8155      1.00000
    161     -10.7960      1.00000
    162     -10.7731      1.00000
    163     -10.7625      1.00000
    164     -10.7424      1.00000
    165     -10.7314      1.00000
    166     -10.7206      1.00000
    167     -10.7063      1.00000
    168     -10.6616      1.00000
    169     -10.6301      1.00000
    170     -10.6192      1.00000
    171     -10.4982      1.00000
    172     -10.4679      1.00000
    173     -10.4506      1.00000
    174     -10.4393      1.00000
    175     -10.3871      1.00000
    176     -10.3746      1.00000
    177     -10.1705      1.00000
    178     -10.1426      1.00000
    179     -10.1144      1.00000
    180     -10.1102      1.00000
    181     -10.0766      1.00000
    182     -10.0641      1.00000
    183      -9.9847      1.00000
    184      -9.9539      1.00000
    185      -9.9399      1.00000
    186      -9.9298      1.00000
    187      -9.8956      1.00000
    188      -9.8834      1.00000
    189      -9.7636      1.00000
    190      -9.7521      1.00000
    191      -9.7228      1.00000
    192      -9.7154      1.00000
    193      -9.6304      1.00000
    194      -9.6175      1.00000
    195      -9.6087      1.00000
    196      -9.5995      1.00000
    197      -9.5632      1.00000
    198      -9.5379      1.00000
    199      -9.4491      1.00000
    200      -9.4268      1.00000
    201      -9.4222      1.00000
    202      -9.4043      1.00000
    203      -9.3906      1.00000
    204      -9.3782      1.00000
    205      -9.3753      1.00000
    206      -9.3641      1.00000
    207      -9.3452      1.00000
    208      -9.3243      1.00000
    209      -9.3205      1.00000
    210      -9.3170      1.00000
    211      -9.3013      1.00000
    212      -9.3002      1.00000
    213      -8.8441      1.00000
    214      -8.8196      1.00000
    215      -8.8041      1.00000
    216      -8.7996      1.00000
    217      -8.7890      1.00000
    218      -8.7802      1.00000
    219      -8.7776      1.00000
    220      -8.7755      1.00000
    221      -8.7722      1.00000
    222      -8.7519      1.00000
    223      -8.7326      1.00000
    224      -8.7202      1.00000
    225      -8.6779      1.00000
    226      -8.5552      1.00000
    227      -8.5201      1.00000
    228      -8.4936      1.00000
    229      -8.4822      1.00000
    230      -8.4716      1.00000
    231      -8.4417      1.00000
    232      -8.4282      1.00000
    233      -8.4019      1.00000
    234      -8.3968      1.00000
    235      -8.3856      1.00000
    236      -8.3714      1.00000
    237      -8.2242      1.00000
    238      -8.2043      1.00000
    239      -8.1941      1.00000
    240      -8.1850      1.00000
    241      -8.1134      1.00000
    242      -8.1008      1.00000
    243      -7.5756      1.00000
    244      -7.5424      1.00000
    245      -7.5354      1.00000
    246      -7.5199      1.00000
    247      -7.4511      1.00000
    248      -7.4440      1.00000
    249      -7.4402      1.00000
    250      -7.4324      1.00000
    251      -7.4193      1.00000
    252      -7.4103      1.00000
    253      -7.3683      1.00000
    254      -7.3660      1.00000
    255      -7.3213      1.00000
    256      -7.3063      1.00000
    257      -7.2572      1.00000
    258      -7.2476      1.00000
    259      -7.2194      1.00000
    260      -7.2063      1.00000
    261      -7.1828      1.00000
    262      -7.1504      1.00000
    263      -7.1357      1.00000
    264      -7.1079      1.00000
    265      -7.0324      1.00000
    266      -7.0174      1.00000
    267      -7.0008      1.00000
    268      -6.9876      1.00000
    269      -6.9668      1.00000
    270      -6.9338      1.00000
    271      -6.8903      1.00000
    272      -6.8580      1.00000
    273      -6.8285      1.00000
    274      -6.8027      1.00000
    275      -6.7927      1.00000
    276      -6.7673      1.00000
    277      -6.7408      1.00000
    278      -6.7314      1.00000
    279      -6.6677      1.00000
    280      -6.6611      1.00000
    281      -6.6372      1.00000
    282      -6.6175      1.00000
    283      -6.6022      1.00000
    284      -6.5244      1.00000
    285      -6.5106      1.00000
    286      -6.4781      1.00000
    287      -6.4707      1.00000
    288      -6.4253      1.00000
    289      -6.4071      1.00000
    290      -6.3803      1.00000
    291      -6.3737      1.00000
    292      -6.3636      1.00000
    293      -6.3011      1.00000
    294      -6.2610      1.00000
    295      -6.2486      1.00000
    296      -6.1553      1.00000
    297      -6.1419      1.00000
    298      -6.1367      1.00000
    299      -6.1230      1.00000
    300      -6.0227      1.00000
    301      -6.0069      1.00000
    302      -5.9874      1.00000
    303      -5.9508      1.00000
    304      -5.9414      1.00000
    305      -5.9296      1.00000
    306      -5.9123      1.00000
    307      -5.7786      1.00000
    308      -5.7441      1.00000
    309      -5.7319      1.00000
    310      -5.7083      1.00000
    311      -5.6606      1.00000
    312      -5.5958      1.00000
    313      -5.5464      1.00000
    314      -5.5068      1.00000
    315      -5.4566      1.00000
    316      -5.4460      1.00000
    317      -5.4156      1.00000
    318      -5.4024      1.00000
    319      -5.3582      1.00000
    320      -5.2976      1.00000
    321      -5.1361      1.00000
    322      -5.0786      1.00000
    323      -5.0641      1.00000
    324      -5.0372      1.00000
    325      -5.0285      1.00000
    326      -5.0145      1.00000
    327      -4.9832      1.00000
    328      -4.9632      1.00000
    329      -4.9512      1.00000
    330      -4.9379      1.00000
    331      -4.9336      1.00000
    332      -4.9228      1.00000
    333      -4.9067      1.00000
    334      -4.8767      1.00000
    335      -4.8651      1.00000
    336      -4.8576      1.00000
    337      -4.8325      1.00000
    338      -4.8276      1.00000
    339      -4.8015      1.00000
    340      -4.7907      1.00000
    341      -4.7491      1.00000
    342      -4.7143      1.00000
    343      -4.6843      1.00000
    344      -4.6677      1.00000
    345      -4.6410      1.00000
    346      -4.6327      1.00000
    347      -4.6237      1.00000
    348      -4.6057      1.00000
    349      -4.5965      1.00000
    350      -4.5584      1.00000
    351      -4.5228      1.00000
    352      -4.5125      1.00000
    353      -4.4693      1.00000
    354      -4.3286      1.00000
    355      -4.2858      1.00000
    356      -4.2636      1.00000
    357      -4.1197      1.00000
    358      -4.0979      1.00000
    359      -4.0944      1.00000
    360      -4.0455      1.00000
    361      -4.0334      1.00000
    362      -3.9465      1.00000
    363      -3.7872      1.00000
    364      -3.7757      1.00000
    365      -3.6791      1.00000
    366      -3.6646      1.00000
    367      -3.6528      1.00000
    368      -3.6240      1.00000
    369      -3.5111      1.00000
    370      -3.4930      1.00000
    371      -3.4799      1.00000
    372      -3.3816      1.00000
    373      -3.3443      1.00000
    374      -3.3327      1.00000
    375      -2.8210      1.00000
    376      -2.7310      1.00000
    377      -2.7028      1.00000
    378      -2.6711      1.00000
    379      -2.6356      1.00000
    380      -2.5925      1.00000
    381      -1.7006      0.00000
    382      -1.1725      0.00000
    383      -1.0334      0.00000
    384      -1.0029      0.00000
    385      -0.9883      0.00000
    386      -0.9374      0.00000
    387      -0.9256      0.00000
    388      -0.8833      0.00000
    389      -0.8645      0.00000
    390      -0.8625      0.00000
    391      -0.8099      0.00000
    392      -0.7958      0.00000
    393      -0.7845      0.00000
    394      -0.7339      0.00000
    395      -0.6304      0.00000
    396      -0.5714      0.00000
    397      -0.5236      0.00000
    398      -0.4890      0.00000
    399      -0.4614      0.00000
    400      -0.4516      0.00000
    401      -0.4400      0.00000
    402      -0.3837      0.00000
    403      -0.3783      0.00000
    404      -0.3553      0.00000
    405      -0.3428      0.00000
    406      -0.3023      0.00000
    407      -0.2603      0.00000
    408      -0.2350      0.00000
    409      -0.2149      0.00000
    410      -0.2082      0.00000
    411      -0.1660      0.00000
    412      -0.0578      0.00000
    413      -0.0538      0.00000
    414      -0.0335      0.00000
    415      -0.0214      0.00000
    416      -0.0070      0.00000
    417       0.0765      0.00000
    418       0.1239      0.00000
    419       0.1474      0.00000
    420       0.1617      0.00000
    421       0.1871      0.00000
    422       0.2082      0.00000
    423       0.4962      0.00000
    424       0.6504      0.00000
    425       0.6937      0.00000
    426       0.7593      0.00000
    427       0.8111      0.00000
    428       0.8457      0.00000
    429       0.8514      0.00000
    430       0.8760      0.00000
    431       0.9528      0.00000
    432       0.9767      0.00000
    433       1.0058      0.00000
    434       1.0811      0.00000
    435       1.1262      0.00000
    436       1.1638      0.00000
    437       1.2038      0.00000
    438       1.2113      0.00000
    439       1.2188      0.00000
    440       1.2445      0.00000
    441       1.4844      0.00000
    442       1.5391      0.00000
    443       1.5666      0.00000
    444       1.5987      0.00000
    445       1.6229      0.00000
    446       1.6495      0.00000
    447       1.6549      0.00000
    448       1.6704      0.00000
    449       1.6816      0.00000
    450       1.7090      0.00000
    451       1.7560      0.00000
    452       1.7575      0.00000
    453       1.8076      0.00000
    454       1.8762      0.00000
    455       1.9259      0.00000
    456       2.0191      0.00000
    457       2.0436      0.00000
    458       2.1138      0.00000
    459       2.1946      0.00000
    460       2.2579      0.00000
    461       2.2591      0.00000
    462       2.2912      0.00000
    463       2.3328      0.00000
    464       2.3392      0.00000
    465       2.3780      0.00000
    466       2.3904      0.00000
    467       2.4075      0.00000
    468       2.4609      0.00000
    469       2.4784      0.00000
    470       2.5273      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.901   0.068   0.037  11.309  -0.034  -0.021  -0.059  -0.054
  0.068 -50.082  -0.050  -0.034  11.391   0.018  -0.020  -0.067
  0.037  -0.050 -50.157  -0.021   0.018  11.421  -0.068  -0.020
 11.309  -0.034  -0.021   4.184   0.009   0.004   0.022   0.021
 -0.034  11.391   0.018   0.009   4.159  -0.007   0.005   0.034
 -0.021   0.018  11.421   0.004  -0.007   4.151   0.037   0.005
 -0.059  -0.020  -0.068   0.022   0.005   0.037  -9.552  -0.002
 -0.054  -0.067  -0.020   0.021   0.034   0.005  -0.002  -9.504
  0.046  -0.023   0.021  -0.022   0.018  -0.010  -0.022  -0.005
 -0.020  -0.034  -0.024   0.005   0.017   0.012   0.004   0.037
  0.079   0.015  -0.011  -0.035  -0.005   0.013  -0.065  -0.097
 -0.058  -0.019  -0.067   0.021   0.005   0.036  -9.943  -0.002
 -0.053  -0.065  -0.019   0.021   0.033   0.005  -0.002  -9.895
  0.045  -0.022   0.020  -0.021   0.017  -0.010  -0.021  -0.005
 -0.019  -0.033  -0.024   0.005   0.016   0.012   0.003   0.037
  0.077   0.014  -0.010  -0.034  -0.004   0.013  -0.064  -0.096
  0.029   0.014   0.015  -0.015  -0.006  -0.007  -0.013  -0.020
  0.060   0.028   0.030  -0.031  -0.013  -0.014  -0.026  -0.040
 pseudopotential strength for first ion, spin component:           2
-48.003  -0.039  -0.120  10.428   0.015   0.051  -0.055  -0.044
 -0.039 -48.191  -0.192   0.015  10.514   0.084  -0.017  -0.050
 -0.120  -0.192 -48.342   0.051   0.084  10.579  -0.034  -0.017
 10.428   0.015   0.051   4.469  -0.004  -0.014   0.016   0.013
  0.015  10.514   0.084  -0.004   4.443  -0.024   0.003   0.023
  0.051   0.084  10.579  -0.014  -0.024   4.425   0.017   0.003
 -0.055  -0.017  -0.034   0.016   0.003   0.017  -7.847  -0.180
 -0.044  -0.050  -0.017   0.013   0.023   0.003  -0.180  -7.770
  0.036   0.018   0.009  -0.015  -0.004  -0.003   0.075   0.067
 -0.017  -0.016  -0.021   0.003   0.006   0.009   0.037  -0.090
  0.078   0.012   0.023  -0.031  -0.002  -0.005   0.151   0.139
 -0.054  -0.017  -0.033   0.016   0.003   0.017  -8.263  -0.178
 -0.044  -0.049  -0.017   0.013   0.022   0.003  -0.178  -8.187
  0.035   0.018   0.009  -0.014  -0.004  -0.003   0.074   0.066
 -0.017  -0.016  -0.020   0.003   0.006   0.009   0.037  -0.089
  0.077   0.012   0.023  -0.031  -0.002  -0.005   0.149   0.138
  0.019   0.004   0.005  -0.011  -0.003  -0.004   0.027   0.008
  0.039   0.008   0.009  -0.024  -0.007  -0.008   0.053   0.015
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.000  -0.041   0.003   0.002  -0.036  -0.037   0.013  -0.028   0.016   0.036   0.036  -0.012   0.027  -0.017
  0.000   1.988  -0.000   0.003  -0.047  -0.000  -0.028  -0.008   0.005  -0.002   0.019   0.027   0.008  -0.008   0.002  -0.018
 -0.000  -0.000   1.988   0.002  -0.000  -0.047  -0.015  -0.028   0.004   0.003   0.023   0.013   0.027  -0.004  -0.001  -0.024
 -0.041   0.003   0.002   0.220   0.021   0.031  -0.266  -0.332   0.187  -0.253   0.166   0.377   0.443  -0.255   0.299  -0.279
  0.003  -0.047  -0.000   0.021   0.200   0.018  -0.263  -0.202  -0.165  -0.055   0.182   0.312   0.264   0.145   0.087  -0.231
  0.002  -0.000  -0.047   0.031   0.018   0.196  -0.363  -0.253   0.093   0.076  -0.026   0.429   0.306  -0.119  -0.058  -0.028
 -0.036  -0.028  -0.015  -0.266  -0.263  -0.363   7.863   0.779   0.083   0.071   0.826  -6.914  -1.642   0.276   0.008   0.158
 -0.037  -0.008  -0.028  -0.332  -0.202  -0.253   0.779   6.992   0.808  -0.038   0.088  -1.619  -5.990  -0.295  -0.370   0.817
  0.013   0.005   0.004   0.187  -0.165   0.093   0.083   0.808   6.495  -0.134   0.986   0.248  -0.298  -4.988   0.838  -1.277
 -0.028  -0.002   0.003  -0.253  -0.055   0.076   0.071  -0.038  -0.134   4.018  -1.760   0.035  -0.353   0.875  -4.078   1.495
  0.016   0.019   0.023   0.166   0.182  -0.026   0.826   0.088   0.986  -1.760   5.240   0.145   0.791  -1.261   1.452  -4.363
  0.036   0.027   0.013   0.377   0.312   0.429  -6.914  -1.619   0.248   0.035   0.145   7.145   2.338  -0.612   0.001  -0.919
  0.036   0.008   0.027   0.443   0.264   0.306  -1.642  -5.990  -0.298  -0.353   0.791   2.338   6.176  -0.077   0.762  -1.577
 -0.012  -0.008  -0.004  -0.255   0.145  -0.119   0.276  -0.295  -4.988   0.875  -1.261  -0.612  -0.077   4.707  -1.406   1.546
  0.027   0.002  -0.001   0.299   0.087  -0.058   0.008  -0.370   0.838  -4.078   1.452   0.001   0.762  -1.406   4.933  -1.254
 -0.017  -0.018  -0.024  -0.279  -0.231  -0.028   0.158   0.817  -1.277   1.495  -4.363  -0.919  -1.577   1.546  -1.254   4.619
  0.011   0.006   0.003   0.253   0.099   0.083  -0.827  -0.522   0.170  -0.439   0.309   0.979   0.710  -0.244   0.445  -0.557
 -0.008  -0.004  -0.002  -0.033  -0.010  -0.009   0.142   0.112  -0.074   0.041  -0.100  -0.144  -0.125   0.071  -0.022   0.154
 total augmentation occupancy for first ion, spin component:           2
 -0.002  -0.000  -0.000  -0.008  -0.000  -0.000   0.005   0.007  -0.005  -0.000  -0.005  -0.004  -0.006   0.005   0.000   0.004
 -0.000  -0.002  -0.000  -0.000  -0.008   0.000  -0.000   0.006   0.010   0.007  -0.003   0.000  -0.007  -0.010  -0.007   0.002
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.007   0.010   0.001  -0.006   0.004   0.009  -0.011  -0.000   0.005  -0.004  -0.010
 -0.008  -0.000  -0.000  -0.000  -0.006  -0.005   0.065   0.050  -0.014   0.028  -0.083  -0.062  -0.054   0.024  -0.025   0.074
 -0.000  -0.008  -0.000  -0.006   0.012  -0.003   0.008  -0.029  -0.159  -0.013  -0.032  -0.014   0.008   0.096  -0.004   0.032
 -0.000   0.000  -0.007  -0.005  -0.003   0.013  -0.104   0.018   0.002   0.029  -0.157   0.051  -0.020   0.008  -0.022   0.100
  0.005  -0.000   0.010   0.065   0.008  -0.104   4.173  -1.571   0.689   0.075   2.554  -2.392   1.059  -0.456   0.006  -1.769
  0.007   0.006   0.001   0.050  -0.029   0.018  -1.571   3.836   1.778  -0.706   1.788   1.070  -2.090  -1.318   0.450  -1.185
 -0.005   0.010  -0.006  -0.014  -0.159   0.002   0.689   1.778   4.677   1.300  -0.020  -0.470  -1.343  -2.662  -0.812  -0.041
 -0.000   0.007   0.004   0.028  -0.013   0.029   0.075  -0.706   1.300   0.690  -0.816   0.010   0.439  -0.814  -0.026   0.454
 -0.005  -0.003   0.009  -0.083  -0.032  -0.157   2.554   1.788  -0.020  -0.816   3.067  -1.826  -1.207  -0.042   0.470  -1.557
 -0.004   0.000  -0.011  -0.062  -0.014   0.051  -2.392   1.070  -0.470   0.010  -1.826   1.256  -0.760   0.350  -0.057   1.274
 -0.006  -0.007  -0.000  -0.054   0.008  -0.020   1.059  -2.090  -1.343   0.439  -1.207  -0.760   1.017   0.964  -0.326   0.856
  0.005  -0.010   0.005   0.024   0.096   0.008  -0.456  -1.318  -2.662  -0.814  -0.042   0.350   0.964   1.441   0.537   0.021
  0.000  -0.007  -0.004  -0.025  -0.004  -0.022   0.006   0.450  -0.812  -0.026   0.470  -0.057  -0.326   0.537  -0.324  -0.274
  0.004   0.002  -0.010   0.074   0.032   0.100  -1.769  -1.185  -0.041   0.454  -1.557   1.274   0.856   0.021  -0.274   0.661
 -0.004  -0.004  -0.004  -0.007   0.001   0.007  -0.060   0.073  -0.062  -0.027  -0.186   0.068  -0.021   0.029   0.056   0.148
  0.001   0.001   0.001  -0.002  -0.002  -0.006   0.025   0.015  -0.030   0.005   0.015  -0.050  -0.036   0.027  -0.032  -0.009


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.312   6.358   5.052  11.723
  2        0.207   6.191   4.951  11.348
  3        0.208   6.192   4.950  11.350
  4        0.204   6.186   4.948  11.337
  5        0.204   6.186   4.948  11.338
  6        0.204   6.186   4.948  11.339
  7        0.201   6.182   4.946  11.329
  8        0.209   6.192   4.946  11.347
  9        0.205   6.188   4.948  11.341
 10        0.203   6.185   4.947  11.336
 11        0.203   6.185   4.948  11.336
 12        0.203   6.185   4.946  11.335
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.048   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.646   0.046   0.000   0.692
 20        0.646   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.646   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.646   0.046   0.000   0.692
 25        0.641   0.047   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   0.687
 30        0.641   0.046   0.000   0.687
 31        0.642   0.047   0.000   0.689
 32        0.642   0.048   0.000   0.689
 33        0.642   0.048   0.000   0.689
 34        0.642   0.048   0.000   0.689
 35        0.642   0.048   0.000   0.689
 36        0.642   0.048   0.000   0.689
 37        0.647   0.046   0.000   0.692
 38        0.646   0.046   0.000   0.692
 39        0.646   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.641   0.046   0.000   0.687
 44        0.641   0.046   0.000   0.687
 45        0.642   0.047   0.000   0.688
 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        0.629   0.048   0.000   0.676
 50        0.641   0.043   0.000   0.684
 51        0.645   0.043   0.000   0.688
 52        0.641   0.043   0.000   0.684
 53        0.853   1.706   0.000   2.559
 54        0.855   1.713   0.000   2.567
 55        0.853   1.708   0.000   2.561
 56        0.853   1.708   0.000   2.561
 57        0.853   1.708   0.000   2.562
 58        0.853   1.709   0.000   2.562
 59        0.860   1.793   0.000   2.653
 60        0.856   1.781   0.000   2.637
 61        0.857   1.783   0.000   2.641
 62        0.858   1.789   0.000   2.647
 63        0.858   1.787   0.000   2.645
 64        0.858   1.787   0.000   2.645
 65        0.872   1.767   0.000   2.639
 66        0.870   1.763   0.000   2.633
 67        0.871   1.763   0.000   2.634
 68        0.870   1.763   0.000   2.633
 69        0.871   1.765   0.000   2.636
 70        0.871   1.765   0.000   2.636
 71        0.859   1.774   0.000   2.633
 72        0.859   1.777   0.000   2.636
 73        0.859   1.777   0.000   2.636
 74        0.860   1.780   0.000   2.640
 75        0.859   1.778   0.000   2.637
 76        0.859   1.779   0.000   2.638
 77        0.872   1.763   0.000   2.635
 78        0.871   1.764   0.000   2.635
 79        0.870   1.759   0.000   2.629
 80        0.871   1.762   0.000   2.633
 81        0.871   1.763   0.000   2.634
 82        0.871   1.762   0.000   2.633
 83        0.871   1.787   0.000   2.658
 84        0.871   1.787   0.000   2.658
 85        0.869   1.782   0.000   2.651
 86        0.870   1.785   0.000   2.655
 87        0.871   1.786   0.000   2.656
 88        0.871   1.785   0.000   2.656
 89        0.861   1.689   0.000   2.550
 90        0.860   1.689   0.000   2.549
 91        0.859   1.684   0.000   2.543
 92        0.861   1.687   0.000   2.548
 93        0.861   1.687   0.000   2.548
 94        0.861   1.687   0.000   2.548
 95        0.852   1.704   0.000   2.555
 96        0.854   1.709   0.000   2.563
 97        0.853   1.708   0.000   2.562
 98        0.853   1.709   0.000   2.562
 99        0.853   1.708   0.000   2.561
100        0.853   1.707   0.000   2.560
101        0.858   1.789   0.000   2.648
102        0.858   1.782   0.000   2.641
103        0.858   1.790   0.000   2.648
104        0.857   1.785   0.000   2.643
105        0.858   1.789   0.000   2.647
106        0.858   1.788   0.000   2.646
107        0.872   1.766   0.000   2.637
108        0.872   1.767   0.000   2.638
109        0.872   1.767   0.000   2.639
110        0.872   1.767   0.000   2.639
111        0.872   1.767   0.000   2.638
112        0.872   1.765   0.000   2.637
113        0.860   1.780   0.000   2.640
114        0.860   1.776   0.000   2.636
115        0.860   1.781   0.000   2.641
116        0.858   1.775   0.000   2.633
117        0.860   1.780   0.000   2.640
118        0.859   1.778   0.000   2.637
119        0.871   1.763   0.000   2.634
120        0.871   1.762   0.000   2.633
121        0.871   1.762   0.000   2.634
122        0.871   1.762   0.000   2.633
123        0.871   1.761   0.000   2.631
124        0.871   1.760   0.000   2.631
125        0.872   1.782   0.000   2.654
126        0.871   1.785   0.000   2.656
127        0.871   1.786   0.000   2.657
128        0.871   1.785   0.000   2.656
129        0.870   1.784   0.000   2.655
130        0.870   1.784   0.000   2.655
131        0.862   1.692   0.000   2.554
132        0.861   1.688   0.000   2.549
133        0.861   1.688   0.000   2.549
134        0.861   1.688   0.000   2.549
135        0.861   1.688   0.000   2.549
136        0.861   1.688   0.000   2.549
137        0.842   1.808   0.000   2.650
138        1.549   3.573   0.000   5.122
139        1.549   3.579   0.000   5.128
140        1.551   3.562   0.000   5.113
141        1.549   3.572   0.000   5.121
142        1.549   3.573   0.000   5.123
143        1.549   3.573   0.000   5.123
144        1.564   3.599   0.000   5.163
145        1.566   3.603   0.000   5.170
146        1.565   3.583   0.000   5.148
147        1.564   3.597   0.000   5.160
148        1.564   3.598   0.000   5.161
149        1.564   3.597   0.000   5.161
150        1.570   3.558   0.000   5.129
151        1.569   3.576   0.000   5.145
152        1.569   3.573   0.000   5.142
153        1.570   3.571   0.000   5.140
154        1.569   3.571   0.000   5.141
155        1.570   3.571   0.000   5.141
156        1.554   3.550   0.000   5.104
157        1.550   3.572   0.000   5.122
158        1.549   3.573   0.000   5.122
159        1.550   3.573   0.000   5.123
160        1.550   3.572   0.000   5.121
161        1.549   3.571   0.000   5.121
162        1.566   3.594   0.000   5.160
163        1.564   3.604   0.000   5.168
164        1.564   3.598   0.000   5.162
165        1.564   3.598   0.000   5.162
166        1.564   3.597   0.000   5.161
167        1.564   3.597   0.000   5.161
168        1.569   3.571   0.000   5.140
169        1.569   3.573   0.000   5.142
170        1.570   3.573   0.000   5.143
171        1.569   3.572   0.000   5.141
172        1.570   3.572   0.000   5.142
173        1.569   3.572   0.000   5.141
174        1.601   3.310   0.000   4.911
------------------------------------------------
tot      159.446 357.522  59.480 576.448
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.009   0.013   2.447   2.469
  2        0.029   0.035   4.313   4.377
  3       -0.030  -0.034  -4.317  -4.381
  4        0.029   0.033   4.326   4.388
  5        0.029   0.033   4.324   4.386
  6       -0.029  -0.033  -4.324  -4.386
  7       -0.029  -0.033  -4.330  -4.392
  8       -0.030  -0.033  -4.320  -4.383
  9        0.029   0.033   4.316   4.378
 10       -0.029  -0.033  -4.326  -4.388
 11       -0.029  -0.033  -4.328  -4.390
 12        0.029   0.033   4.324   4.386
 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  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000  -0.000   0.000   0.000
 53       -0.000   0.002   0.000   0.002
 54        0.000  -0.003   0.000  -0.003
 55       -0.001   0.001   0.000   0.001
 56       -0.000   0.002   0.000   0.002
 57        0.000  -0.002   0.000  -0.002
 58       -0.000   0.002   0.000   0.002
 59       -0.000  -0.005   0.000  -0.005
 60       -0.001  -0.006   0.000  -0.007
 61       -0.000   0.002   0.000   0.002
 62       -0.000  -0.005   0.000  -0.005
 63       -0.000  -0.004   0.000  -0.005
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.003   0.000  -0.003
 66        0.000   0.003   0.000   0.003
 67       -0.000  -0.003   0.000  -0.004
 68       -0.000  -0.003   0.000  -0.003
 69        0.000   0.003   0.000   0.003
 70       -0.000  -0.003   0.000  -0.003
 71       -0.000  -0.004   0.000  -0.005
 72       -0.000  -0.003   0.000  -0.003
 73        0.000   0.003   0.000   0.003
 74       -0.000  -0.003   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   0.004
 78       -0.000  -0.004   0.000  -0.004
 79        0.000   0.003   0.000   0.003
 80        0.000   0.003   0.000   0.003
 81       -0.000  -0.003   0.000  -0.003
 82        0.000   0.003   0.000   0.003
 83       -0.000  -0.003   0.000  -0.003
 84       -0.000   0.002   0.000   0.002
 85       -0.000  -0.004   0.000  -0.004
 86        0.000  -0.002   0.000  -0.002
 87       -0.000   0.002   0.000   0.002
 88        0.000  -0.002   0.000  -0.002
 89       -0.002  -0.008   0.000  -0.010
 90        0.002   0.009   0.000   0.011
 91       -0.003  -0.013   0.000  -0.016
 92       -0.002  -0.009   0.000  -0.011
 93        0.002   0.009   0.000   0.011
 94       -0.002  -0.009   0.000  -0.011
 95       -0.000  -0.000   0.000  -0.001
 96       -0.000   0.002   0.000   0.001
 97        0.000  -0.002   0.000  -0.002
 98        0.000  -0.002   0.000  -0.002
 99       -0.000   0.001   0.000   0.000
100        0.000  -0.002   0.000  -0.002
101        0.000   0.005   0.000   0.005
102        0.000  -0.001   0.000  -0.001
103       -0.000  -0.005   0.000  -0.005
104        0.000   0.004   0.000   0.005
105        0.000   0.005   0.000   0.005
106       -0.000  -0.005   0.000  -0.005
107        0.000   0.001   0.000   0.001
108       -0.000  -0.002   0.000  -0.003
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  -0.003
112        0.000   0.001   0.000   0.001
113        0.000   0.003   0.000   0.003
114       -0.000  -0.004   0.000  -0.004
115       -0.000  -0.003   0.000  -0.004
116        0.000   0.003   0.000   0.003
117        0.000   0.003   0.000   0.004
118       -0.000  -0.003   0.000  -0.003
119       -0.000  -0.001   0.000  -0.001
120        0.000   0.003   0.000   0.003
121       -0.000  -0.003   0.000  -0.003
122       -0.000  -0.003   0.000  -0.003
123        0.000   0.002   0.000   0.002
124       -0.000  -0.003   0.000  -0.003
125       -0.000  -0.003   0.000  -0.003
126        0.000  -0.002   0.000  -0.002
127       -0.000   0.002   0.000   0.002
128       -0.000   0.002   0.000   0.002
129        0.000  -0.002   0.000  -0.002
130       -0.000   0.002   0.000   0.002
131        0.001   0.006   0.000   0.007
132       -0.002  -0.011   0.000  -0.013
133        0.002   0.009   0.000   0.011
134        0.002   0.009   0.000   0.011
135       -0.002  -0.009   0.000  -0.011
136        0.002   0.008   0.000   0.010
137       -0.000  -0.001   0.000  -0.002
138        0.001   0.002   0.000   0.003
139       -0.001  -0.003   0.000  -0.004
140       -0.002  -0.010   0.000  -0.012
141        0.001   0.002   0.000   0.003
142       -0.001  -0.002   0.000  -0.003
143        0.001   0.002   0.000   0.003
144        0.000   0.013   0.000   0.013
145       -0.001  -0.020   0.000  -0.020
146       -0.006  -0.026   0.000  -0.032
147        0.000   0.011   0.000   0.011
148       -0.000  -0.011   0.000  -0.011
149        0.000   0.011   0.000   0.011
150       -0.000  -0.016   0.000  -0.016
151       -0.003  -0.025   0.000  -0.028
152       -0.003  -0.022   0.000  -0.026
153        0.003   0.022   0.000   0.026
154       -0.003  -0.022   0.000  -0.026
155       -0.003  -0.022   0.000  -0.025
156       -0.002  -0.019   0.000  -0.021
157        0.001   0.003   0.000   0.004
158       -0.001  -0.002   0.000  -0.004
159       -0.001  -0.002   0.000  -0.003
160        0.001   0.001   0.000   0.002
161       -0.001  -0.002   0.000  -0.003
162       -0.001  -0.017   0.000  -0.018
163        0.001   0.012   0.000   0.013
164       -0.000  -0.012   0.000  -0.012
165       -0.000  -0.012   0.000  -0.012
166        0.000   0.011   0.000   0.012
167       -0.000  -0.011   0.000  -0.011
168       -0.003  -0.025   0.000  -0.028
169        0.003   0.024   0.000   0.027
170        0.003   0.016   0.000   0.019
171       -0.003  -0.022   0.000  -0.025
172        0.003   0.022   0.000   0.025
173        0.003   0.022   0.000   0.025
174        0.004   0.267   0.000   0.270
------------------------------------------------
tot       -0.038   0.079  -1.895  -1.854
 
    FORLOC:  cpu time    0.1692: real time    0.1696
    FORNL :  cpu time   28.1882: real time   28.2604
    STRESS:  cpu time   48.4396: real time   48.5642
    FORCOR:  cpu time    0.6048: real time    0.6065
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -12.09450

 E6    (eV) :    -8.2069
 E8    (eV) :    -3.8876
 % E8        : 32.14
    FORVDW:  cpu time    1.0265: real time    1.0293

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   493.51880   493.51880   493.51880
  Ewald  120866.52996-12558.36449-11411.48044   234.51159 -1366.55870     3.23415
  Hartree130530.28965  5804.17594  6968.08305   173.02167 -1409.18641     4.54911
  E(xc)   -3440.74206 -3463.38421 -3463.61733     0.20675     0.20470    -0.03321
  Local  ************ -2245.30236 -4548.32824  -408.43360  2773.50014    -8.09353
  n-local -1798.20810 -1751.07371 -1751.99755     1.41228     1.11952     1.94586
  augment  1396.28489  1400.45019  1396.71204     0.11149     1.34358    -1.47556
  Kinetic 11975.69286 12324.04684 12319.79056    -0.69035     0.58645    -1.17706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.51493    -6.98623    -6.94217    -0.01398    -0.02454     0.00710
  -------------------------------------------------------------------------------------
  Total      -2.41761    -2.91924    -4.26128     0.12585     0.98475    -1.04314
  in kB      -0.66139    -0.79862    -1.16577     0.03443     0.26940    -0.28537
  external pressure =       -0.88 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
 -----------------------------------------------------------------------------------------------
   0.151E+03 -.581E+03 0.421E+02   -.149E+03 0.587E+03 -.400E+02   -.211E+01 -.580E+01 -.226E+01
   -.284E+02 0.435E+03 0.762E+03   0.268E+02 -.434E+03 -.760E+03   0.161E+01 -.257E+00 -.224E+01
   -.217E+01 0.560E+03 -.730E+03   0.769E+00 -.558E+03 0.728E+03   0.139E+01 -.180E+01 0.239E+01
   0.464E+02 -.846E+03 0.220E+02   -.451E+02 0.844E+03 -.214E+02   -.125E+01 0.196E+01 -.605E+00
   0.408E+02 0.374E+03 -.746E+03   -.395E+02 -.373E+03 0.744E+03   -.126E+01 -.466E+00 0.185E+01
   0.463E+02 0.450E+03 0.707E+03   -.450E+02 -.449E+03 -.705E+03   -.129E+01 -.142E+01 -.133E+01
   -.894E+02 -.827E+03 0.104E+02   0.879E+02 0.825E+03 -.108E+02   0.146E+01 0.232E+01 0.362E+00
   -.826E+02 0.505E+03 0.834E+03   0.805E+02 -.505E+03 -.832E+03   0.208E+01 -.340E+00 -.210E+01
   -.102E+03 0.551E+03 -.705E+03   0.100E+03 -.550E+03 0.703E+03   0.154E+01 -.143E+01 0.154E+01
   0.351E+02 -.849E+03 0.440E+02   -.338E+02 0.847E+03 -.434E+02   -.132E+01 0.190E+01 -.593E+00
   0.423E+02 0.395E+03 -.746E+03   -.409E+02 -.395E+03 0.744E+03   -.139E+01 -.543E+00 0.206E+01
   0.364E+02 0.460E+03 0.715E+03   -.350E+02 -.458E+03 -.714E+03   -.144E+01 -.150E+01 -.142E+01
   -.570E+02 0.311E+02 -.488E+02   0.626E+02 -.328E+02 0.494E+02   -.558E+01 0.168E+01 -.553E+00
   -.516E+02 -.563E+02 0.551E+01   0.572E+02 0.576E+02 -.441E+01   -.561E+01 -.130E+01 -.110E+01
   -.563E+02 0.285E+02 0.520E+02   0.619E+02 -.281E+02 -.538E+02   -.557E+01 -.415E+00 0.179E+01
   0.579E+02 0.297E+02 0.438E+02   -.635E+02 -.313E+02 -.444E+02   0.559E+01 0.167E+01 0.531E+00
   0.578E+02 -.547E+02 0.329E+01   -.634E+02 0.560E+02 -.447E+01   0.558E+01 -.135E+01 0.118E+01
   0.577E+02 0.239E+02 -.477E+02   -.632E+02 -.236E+02 0.495E+02   0.557E+01 -.344E+00 -.179E+01
   0.413E+02 -.118E+02 0.657E+02   -.446E+02 0.150E+02 -.691E+02   0.334E+01 -.318E+01 0.345E+01
   0.405E+02 0.634E+02 -.249E+02   -.437E+02 -.681E+02 0.240E+02   0.325E+01 0.467E+01 0.885E+00
   0.422E+02 -.515E+02 -.465E+02   -.456E+02 0.530E+02 0.509E+02   0.336E+01 -.150E+01 -.443E+01
   -.393E+02 -.773E+01 -.647E+02   0.426E+02 0.108E+02 0.683E+02   -.331E+01 -.309E+01 -.355E+01
   -.379E+02 0.593E+02 0.301E+02   0.412E+02 -.639E+02 -.292E+02   -.333E+01 0.462E+01 -.859E+00
   -.392E+02 -.517E+02 0.383E+02   0.425E+02 0.532E+02 -.427E+02   -.330E+01 -.154E+01 0.446E+01
   0.561E+02 -.884E+01 0.864E+02   -.616E+02 0.731E+01 -.872E+02   0.557E+01 0.153E+01 0.801E+00
   0.563E+02 0.723E+02 -.320E+02   -.618E+02 -.722E+02 0.338E+02   0.551E+01 -.244E-01 -.176E+01
   0.607E+02 -.633E+02 -.489E+02   -.662E+02 0.648E+02 0.480E+02   0.553E+01 -.150E+01 0.947E+00
   -.562E+02 -.675E+01 -.763E+02   0.617E+02 0.524E+01 0.771E+02   -.553E+01 0.151E+01 -.801E+00
   -.551E+02 0.672E+02 0.352E+02   0.607E+02 -.671E+02 -.369E+02   -.552E+01 -.114E+00 0.175E+01
   -.552E+02 -.625E+02 0.417E+02   0.607E+02 0.640E+02 -.408E+02   -.552E+01 -.147E+01 -.933E+00
   -.574E+02 0.360E+02 -.541E+02   0.629E+02 -.378E+02 0.547E+02   -.556E+01 0.177E+01 -.598E+00
   -.619E+02 -.562E+02 0.588E+01   0.675E+02 0.574E+02 -.471E+01   -.561E+01 -.125E+01 -.116E+01
   -.578E+02 0.272E+02 0.497E+02   0.634E+02 -.268E+02 -.514E+02   -.558E+01 -.367E+00 0.177E+01
   0.567E+02 0.311E+02 0.446E+02   -.622E+02 -.328E+02 -.451E+02   0.557E+01 0.173E+01 0.576E+00
   0.566E+02 -.548E+02 0.259E+01   -.622E+02 0.561E+02 -.382E+01   0.557E+01 -.135E+01 0.122E+01
   0.565E+02 0.226E+02 -.456E+02   -.621E+02 -.222E+02 0.474E+02   0.558E+01 -.407E+00 -.176E+01
   0.386E+02 -.110E+02 0.719E+02   -.418E+02 0.140E+02 -.755E+02   0.325E+01 -.308E+01 0.362E+01
   0.393E+02 0.629E+02 -.252E+02   -.426E+02 -.675E+02 0.243E+02   0.329E+01 0.464E+01 0.903E+00
   0.380E+02 -.502E+02 -.453E+02   -.413E+02 0.518E+02 0.498E+02   0.330E+01 -.154E+01 -.446E+01
   -.406E+02 -.839E+01 -.662E+02   0.439E+02 0.115E+02 0.698E+02   -.328E+01 -.311E+01 -.356E+01
   -.418E+02 0.606E+02 0.277E+02   0.451E+02 -.652E+02 -.268E+02   -.329E+01 0.463E+01 -.933E+00
   -.411E+02 -.503E+02 0.332E+02   0.444E+02 0.519E+02 -.377E+02   -.330E+01 -.158E+01 0.446E+01
   0.558E+02 -.946E+01 0.766E+02   -.613E+02 0.803E+01 -.773E+02   0.556E+01 0.143E+01 0.698E+00
   0.559E+02 0.715E+02 -.319E+02   -.614E+02 -.714E+02 0.336E+02   0.552E+01 -.809E-01 -.171E+01
   0.487E+02 -.524E+02 -.513E+02   -.542E+02 0.539E+02 0.504E+02   0.554E+01 -.146E+01 0.920E+00
   -.558E+02 -.583E+01 -.750E+02   0.613E+02 0.427E+01 0.758E+02   -.551E+01 0.156E+01 -.803E+00
   -.569E+02 0.680E+02 0.330E+02   0.624E+02 -.679E+02 -.347E+02   -.554E+01 -.511E-01 0.168E+01
   -.570E+02 -.600E+02 0.399E+02   0.625E+02 0.615E+02 -.390E+02   -.554E+01 -.141E+01 -.903E+00
   0.209E+02 -.920E+02 -.322E+02   -.254E+02 0.905E+02 0.291E+02   0.448E+01 0.158E+01 0.310E+01
   -.433E+02 -.109E+03 -.206E+02   0.475E+02 0.110E+03 0.173E+02   -.421E+01 -.121E+01 0.330E+01
   -.170E+02 -.548E+02 -.812E+02   0.184E+02 0.508E+02 0.846E+02   -.140E+01 0.402E+01 -.336E+01
   0.853E+01 -.128E+03 -.697E+02   -.990E+01 0.132E+03 0.727E+02   0.140E+01 -.443E+01 -.293E+01
   0.315E+01 -.193E+03 0.231E+03   -.113E+01 0.198E+03 -.233E+03   -.201E+01 -.489E+01 0.252E+01
   0.285E+01 0.300E+03 0.646E+02   -.703E+00 -.305E+03 -.676E+02   -.214E+01 0.476E+01 0.296E+01
   0.290E+02 -.756E+02 -.315E+03   -.268E+02 0.759E+02 0.321E+03   -.224E+01 -.330E+00 -.575E+01
   -.271E+00 -.194E+03 -.217E+03   -.170E+01 0.199E+03 0.220E+03   0.197E+01 -.480E+01 -.261E+01
   0.241E+01 0.282E+03 -.532E+02   -.437E+01 -.287E+03 0.561E+02   0.197E+01 0.468E+01 -.287E+01
   0.137E+01 -.934E+02 0.272E+03   -.336E+01 0.933E+02 -.277E+03   0.199E+01 0.138E+00 0.548E+01
   -.191E+02 0.154E+02 -.266E+03   0.189E+02 -.150E+02 0.267E+03   0.233E+00 -.419E+00 -.986E+00
   -.126E+02 -.184E+03 0.151E+03   0.121E+02 0.185E+03 -.152E+03   0.486E+00 -.900E+00 0.803E+00
   -.222E+02 0.216E+03 0.109E+03   0.220E+02 -.216E+03 -.109E+03   0.257E+00 0.793E+00 0.321E+00
   0.253E+02 -.137E+02 0.220E+03   -.249E+02 0.139E+02 -.221E+03   -.452E+00 -.192E+00 0.957E+00
   0.265E+02 -.189E+03 -.124E+03   -.260E+02 0.189E+03 0.124E+03   -.482E+00 -.752E+00 -.624E+00
   0.281E+02 0.198E+03 -.963E+02   -.277E+02 -.199E+03 0.967E+02   -.456E+00 0.899E+00 -.329E+00
   -.105E+03 0.281E+02 -.168E+03   0.107E+03 -.285E+02 0.169E+03   -.145E+01 0.427E+00 -.782E+00
   -.887E+02 -.150E+03 0.856E+02   0.902E+02 0.151E+03 -.858E+02   -.146E+01 -.912E+00 0.144E+00
   -.989E+02 0.139E+03 0.107E+03   0.100E+03 -.139E+03 -.108E+03   -.151E+01 0.392E+00 0.793E+00
   0.105E+03 0.244E+02 0.147E+03   -.107E+03 -.249E+02 -.147E+03   0.143E+01 0.442E+00 0.755E+00
   0.104E+03 -.148E+03 -.571E+02   -.105E+03 0.148E+03 0.571E+02   0.144E+01 -.909E+00 -.159E-01
   0.105E+03 0.121E+03 -.932E+02   -.107E+03 -.121E+03 0.940E+02   0.143E+01 0.455E+00 -.778E+00
   0.494E+01 -.357E+02 -.113E+03   -.483E+01 0.357E+02 0.113E+03   -.108E+00 0.665E-04 -.392E+00
   0.255E+01 -.533E+02 0.935E+02   -.237E+01 0.537E+02 -.936E+02   -.172E+00 -.350E+00 0.140E+00
   -.332E+01 0.101E+03 0.570E+01   0.350E+01 -.102E+03 -.589E+01   -.183E+00 0.231E+00 0.180E+00
   0.167E+01 -.437E+02 0.731E+02   -.181E+01 0.437E+02 -.734E+02   0.143E+00 0.664E-02 0.329E+00
   0.406E+01 -.448E+02 -.764E+02   -.418E+01 0.451E+02 0.765E+02   0.124E+00 -.312E+00 -.132E+00
   0.909E+01 0.868E+02 0.832E+01   -.921E+01 -.870E+02 -.813E+01   0.122E+00 0.226E+00 -.185E+00
   0.102E+03 -.713E+02 0.193E+03   -.103E+03 0.719E+02 -.193E+03   0.295E+00 -.560E+00 0.623E+00
   0.998E+02 0.202E+03 -.357E+02   -.100E+03 -.203E+03 0.355E+02   0.277E+00 0.820E+00 0.184E+00
   0.110E+03 -.123E+03 -.176E+03   -.110E+03 0.123E+03 0.176E+03   0.306E+00 -.250E+00 -.810E+00
   -.970E+02 -.601E+02 -.182E+03   0.973E+02 0.606E+02 0.183E+03   -.309E+00 -.515E+00 -.594E+00
   -.919E+02 0.185E+03 0.512E+02   0.922E+02 -.186E+03 -.511E+02   -.321E+00 0.762E+00 -.151E+00
   -.971E+02 -.127E+03 0.140E+03   0.974E+02 0.128E+03 -.140E+03   -.307E+00 -.253E+00 0.748E+00
   0.126E+03 -.919E+02 0.233E+03   -.128E+03 0.917E+02 -.233E+03   0.146E+01 0.195E+00 0.377E+00
   0.126E+03 0.250E+03 -.365E+02   -.128E+03 -.251E+03 0.369E+02   0.146E+01 0.262E+00 -.376E+00
   0.143E+03 -.149E+03 -.217E+03   -.145E+03 0.150E+03 0.217E+03   0.152E+01 -.686E+00 -.997E-01
   -.123E+03 -.834E+02 -.223E+03   0.125E+03 0.831E+02 0.223E+03   -.145E+01 0.262E+00 -.349E+00
   -.120E+03 0.231E+03 0.491E+02   0.121E+03 -.231E+03 -.496E+02   -.146E+01 0.158E+00 0.398E+00
   -.122E+03 -.153E+03 0.180E+03   0.124E+03 0.153E+03 -.180E+03   -.147E+01 -.439E+00 -.427E-01
   0.387E+02 0.362E+02 -.320E+03   -.421E+02 -.347E+02 0.325E+03   0.339E+01 -.151E+01 -.514E+01
   0.628E+02 -.274E+03 0.173E+03   -.664E+02 0.278E+03 -.177E+03   0.363E+01 -.365E+01 0.388E+01
   0.518E+02 0.279E+03 0.195E+03   -.553E+02 -.283E+03 -.196E+03   0.353E+01 0.479E+01 0.111E+01
   -.385E+02 0.261E+02 0.313E+03   0.419E+02 -.247E+02 -.318E+03   -.344E+01 -.135E+01 0.517E+01
   -.381E+02 -.288E+03 -.137E+03   0.416E+02 0.291E+03 0.141E+03   -.349E+01 -.382E+01 -.371E+01
   -.381E+02 0.258E+03 -.178E+03   0.416E+02 -.264E+03 0.179E+03   -.347E+01 0.511E+01 -.138E+01
   -.217E+02 -.193E+03 0.271E+03   0.236E+02 0.198E+03 -.274E+03   -.191E+01 -.499E+01 0.222E+01
   -.476E+01 0.302E+03 0.607E+02   0.672E+01 -.307E+03 -.635E+02   -.196E+01 0.462E+01 0.283E+01
   -.167E+02 -.750E+02 -.284E+03   0.187E+02 0.749E+02 0.290E+03   -.201E+01 0.116E+00 -.551E+01
   0.450E+00 -.193E+03 -.221E+03   -.246E+01 0.197E+03 0.224E+03   0.201E+01 -.479E+01 -.262E+01
   -.245E+01 0.283E+03 -.521E+02   0.425E+00 -.287E+03 0.549E+02   0.201E+01 0.464E+01 -.281E+01
   -.170E+01 -.881E+02 0.268E+03   -.320E+00 0.880E+02 -.274E+03   0.202E+01 0.543E-01 0.543E+01
   -.313E+02 -.596E+01 -.232E+03   0.309E+02 0.617E+01 0.233E+03   0.433E+00 -.217E+00 -.947E+00
   -.490E+02 -.189E+03 0.166E+03   0.483E+02 0.190E+03 -.167E+03   0.676E+00 -.872E+00 0.368E+00
   -.294E+02 0.214E+03 0.103E+03   0.289E+02 -.215E+03 -.104E+03   0.503E+00 0.951E+00 0.308E+00
   0.263E+02 -.116E+02 0.218E+03   -.258E+02 0.117E+02 -.219E+03   -.477E+00 -.169E+00 0.963E+00
   0.249E+02 -.187E+03 -.127E+03   -.244E+02 0.187E+03 0.127E+03   -.460E+00 -.742E+00 -.650E+00
   0.231E+02 0.197E+03 -.922E+02   -.226E+02 -.198E+03 0.925E+02   -.482E+00 0.920E+00 -.341E+00
   -.971E+02 0.433E+02 -.195E+03   0.986E+02 -.437E+02 0.196E+03   -.149E+01 0.398E+00 -.847E+00
   -.119E+03 -.157E+03 0.947E+02   0.120E+03 0.158E+03 -.946E+02   -.145E+01 -.896E+00 -.894E-01
   -.105E+03 0.134E+03 0.101E+03   0.107E+03 -.135E+03 -.101E+03   -.145E+01 0.457E+00 0.779E+00
   0.101E+03 0.253E+02 0.152E+03   -.103E+03 -.258E+02 -.153E+03   0.145E+01 0.453E+00 0.789E+00
   0.101E+03 -.147E+03 -.611E+02   -.103E+03 0.148E+03 0.611E+02   0.145E+01 -.912E+00 0.183E-01
   0.987E+02 0.119E+03 -.852E+02   -.100E+03 -.119E+03 0.860E+02   0.148E+01 0.435E+00 -.786E+00
   -.817E+01 -.412E+02 -.924E+02   0.830E+01 0.412E+02 0.928E+02   -.136E+00 -.144E-02 -.319E+00
   -.134E+02 -.577E+02 0.108E+03   0.135E+02 0.580E+02 -.108E+03   -.672E-01 -.310E+00 0.106E+00
   -.531E+01 0.100E+03 0.633E+00   0.546E+01 -.100E+03 -.814E+00   -.144E+00 0.280E+00 0.173E+00
   0.854E+01 -.406E+02 0.609E+02   -.869E+01 0.406E+02 -.612E+02   0.152E+00 0.142E-01 0.268E+00
   0.190E+01 -.440E+02 -.824E+02   -.205E+01 0.443E+02 0.825E+02   0.147E+00 -.285E+00 -.148E+00
   -.281E+01 0.871E+02 0.171E+02   0.267E+01 -.874E+02 -.169E+02   0.136E+00 0.272E+00 -.166E+00
   0.919E+02 -.742E+02 0.215E+03   -.923E+02 0.748E+02 -.216E+03   0.384E+00 -.525E+00 0.548E+00
   0.958E+02 0.200E+03 -.377E+02   -.961E+02 -.200E+03 0.375E+02   0.310E+00 0.772E+00 0.162E+00
   0.882E+02 -.118E+03 -.164E+03   -.885E+02 0.119E+03 0.165E+03   0.320E+00 -.267E+00 -.754E+00
   -.996E+02 -.612E+02 -.188E+03   0.999E+02 0.618E+02 0.188E+03   -.303E+00 -.526E+00 -.592E+00
   -.104E+03 0.188E+03 0.495E+02   0.104E+03 -.189E+03 -.493E+02   -.310E+00 0.744E+00 -.182E+00
   -.984E+02 -.122E+03 0.125E+03   0.988E+02 0.123E+03 -.126E+03   -.320E+00 -.261E+00 0.769E+00
   0.118E+03 -.975E+02 0.268E+03   -.119E+03 0.972E+02 -.268E+03   0.159E+01 0.273E+00 0.272E+00
   0.122E+03 0.248E+03 -.376E+02   -.123E+03 -.249E+03 0.380E+02   0.144E+01 0.163E+00 -.391E+00
   0.105E+03 -.130E+03 -.205E+03   -.106E+03 0.130E+03 0.205E+03   0.154E+01 -.467E+00 0.296E-01
   -.125E+03 -.845E+02 -.228E+03   0.126E+03 0.843E+02 0.228E+03   -.147E+01 0.247E+00 -.361E+00
   -.128E+03 0.234E+03 0.458E+02   0.129E+03 -.234E+03 -.462E+02   -.146E+01 0.178E+00 0.383E+00
   -.126E+03 -.146E+03 0.172E+03   0.128E+03 0.146E+03 -.172E+03   -.145E+01 -.420E+00 -.418E-01
   0.280E+02 0.759E+02 -.334E+03   -.312E+02 -.738E+02 0.340E+03   0.328E+01 -.210E+01 -.513E+01
   0.706E+01 -.274E+03 0.171E+03   -.106E+02 0.278E+03 -.175E+03   0.359E+01 -.398E+01 0.363E+01
   0.344E+02 0.272E+03 0.186E+03   -.378E+02 -.277E+03 -.188E+03   0.349E+01 0.520E+01 0.133E+01
   -.393E+02 0.264E+02 0.312E+03   0.427E+02 -.250E+02 -.317E+03   -.346E+01 -.144E+01 0.512E+01
   -.401E+02 -.285E+03 -.136E+03   0.435E+02 0.289E+03 0.140E+03   -.345E+01 -.374E+01 -.381E+01
   -.405E+02 0.256E+03 -.175E+03   0.440E+02 -.262E+03 0.176E+03   -.345E+01 0.517E+01 -.141E+01
   -.281E+02 -.384E+03 -.202E+03   0.270E+02 0.383E+03 0.201E+03   0.107E+01 0.149E+00 0.841E+00
   0.547E+02 -.207E+03 0.442E+03   -.705E+02 0.183E+03 -.434E+03   0.159E+02 0.246E+02 -.760E+01
   0.565E+02 0.502E+03 -.245E+02   -.718E+02 -.484E+03 0.427E+02   0.153E+02 -.182E+02 -.181E+02
   0.133E+03 -.195E+03 -.439E+03   -.150E+03 0.200E+03 0.416E+03   0.170E+02 -.445E+01 0.229E+02
   -.535E+02 -.214E+03 -.428E+03   0.689E+02 0.188E+03 0.421E+03   -.154E+02 0.252E+02 0.717E+01
   -.489E+02 0.473E+03 0.385E+02   0.641E+02 -.454E+03 -.568E+02   -.152E+02 -.189E+02 0.183E+02
   -.477E+02 -.274E+03 0.390E+03   0.630E+02 0.280E+03 -.364E+03   -.153E+02 -.662E+01 -.254E+02
   0.329E+02 0.842E+02 -.258E+03   -.481E+02 -.846E+02 0.227E+03   0.152E+02 0.399E+00 0.308E+02
   0.788E+02 -.264E+03 0.402E+02   -.975E+02 0.240E+03 -.194E+02   0.187E+02 0.241E+02 -.208E+02
   0.456E+02 0.217E+03 0.197E+03   -.583E+02 -.188E+03 -.181E+03   0.127E+02 -.294E+02 -.164E+02
   -.220E+02 0.414E+02 0.257E+03   0.357E+02 -.404E+02 -.225E+03   -.137E+02 -.930E+00 -.311E+02
   -.217E+02 -.250E+03 -.903E+02   0.354E+02 0.223E+03 0.752E+02   -.136E+02 0.273E+02 0.150E+02
   -.241E+02 0.195E+03 -.175E+03   0.380E+02 -.168E+03 0.159E+03   -.139E+02 -.269E+02 0.159E+02
   0.195E+02 -.508E+03 0.271E+03   0.164E+02 0.528E+03 -.279E+03   -.358E+02 -.196E+02 0.772E+01
   -.779E+02 0.400E+03 0.516E+03   0.113E+03 -.410E+03 -.538E+03   -.351E+02 0.103E+02 0.219E+02
   -.812E+02 0.238E+03 -.568E+03   0.118E+03 -.250E+03 0.586E+03   -.366E+02 0.122E+02 -.182E+02
   0.958E+02 -.595E+03 -.885E+02   -.132E+03 0.618E+03 0.867E+02   0.367E+02 -.224E+02 0.186E+01
   0.928E+02 0.369E+03 -.467E+03   -.129E+03 -.379E+03 0.488E+03   0.366E+02 0.974E+01 -.203E+02
   0.942E+02 0.234E+03 0.553E+03   -.131E+03 -.247E+03 -.571E+03   0.366E+02 0.135E+02 0.182E+02
   0.300E+02 -.138E+03 0.545E+03   -.458E+02 0.112E+03 -.542E+03   0.158E+02 0.267E+02 -.365E+01
   0.426E+02 0.514E+03 -.343E+02   -.584E+02 -.495E+03 0.529E+02   0.157E+02 -.190E+02 -.187E+02
   0.137E+02 -.232E+03 -.397E+03   -.289E+02 0.238E+03 0.371E+03   0.152E+02 -.638E+01 0.252E+02
   -.487E+02 -.206E+03 -.434E+03   0.640E+02 0.181E+03 0.427E+03   -.153E+02 0.254E+02 0.708E+01
   -.535E+02 0.474E+03 0.388E+02   0.690E+02 -.454E+03 -.571E+02   -.155E+02 -.190E+02 0.183E+02
   -.554E+02 -.256E+03 0.391E+03   0.709E+02 0.262E+03 -.366E+03   -.156E+02 -.579E+01 -.255E+02
   0.146E+02 0.187E+03 -.248E+03   -.284E+02 -.189E+03 0.217E+03   0.137E+02 0.165E+01 0.315E+02
   -.272E+02 -.194E+03 0.137E+03   0.141E+02 0.167E+03 -.122E+03   0.130E+02 0.275E+02 -.149E+02
   0.130E+02 0.212E+03 0.197E+03   -.271E+02 -.185E+03 -.181E+03   0.142E+02 -.271E+02 -.153E+02
   -.275E+02 0.544E+02 0.253E+03   0.417E+02 -.540E+02 -.222E+03   -.143E+02 -.405E+00 -.313E+02
   -.264E+02 -.244E+03 -.873E+02   0.404E+02 0.216E+03 0.724E+02   -.140E+02 0.275E+02 0.149E+02
   -.237E+02 0.199E+03 -.159E+03   0.373E+02 -.173E+03 0.142E+03   -.136E+02 -.264E+02 0.167E+02
   -.136E+03 -.582E+03 0.126E+03   0.172E+03 0.604E+03 -.123E+03   -.365E+02 -.224E+02 -.231E+01
   -.929E+02 0.387E+03 0.482E+03   0.129E+03 -.397E+03 -.502E+03   -.364E+02 0.978E+01 0.204E+02
   -.104E+03 0.302E+03 -.577E+03   0.140E+03 -.316E+03 0.596E+03   -.360E+02 0.144E+02 -.185E+02
   0.863E+02 -.599E+03 -.769E+02   -.123E+03 0.622E+03 0.743E+02   0.362E+02 -.228E+02 0.263E+01
   0.895E+02 0.356E+03 -.475E+03   -.126E+03 -.365E+03 0.496E+03   0.364E+02 0.890E+01 -.212E+02
   0.873E+02 0.230E+03 0.553E+03   -.124E+03 -.243E+03 -.572E+03   0.362E+02 0.131E+02 0.186E+02
   -.107E+03 -.886E+03 -.347E+03   0.117E+03 0.907E+03 0.357E+03   -.978E+01 -.209E+02 -.978E+01
 -----------------------------------------------------------------------------------------------
   0.126E+01 0.262E+02 0.720E+01   0.128E-12 0.568E-12 -.148E-11   -.127E+01 -.262E+02 -.719E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.94064      1.27310     12.75578         0.012285     -0.020438      0.004921
      1.19678     -0.61325     11.78401         0.004427      0.006189      0.004085
      3.55974     -0.53322     13.67972        -0.003183     -0.006917      0.005505
      1.11122     12.10097      6.41237        -0.001645     -0.006434      0.000120
      5.76461     10.42840      7.27977         0.001022      0.003057     -0.009963
      3.43466     10.49521      5.38269        -0.005076      0.002117      0.003506
     12.84122      1.10375     12.64971        -0.002375     -0.002894     -0.006901
      8.19078     -0.59071     11.74349         0.011607     -0.005407     -0.009901
     10.52448     -0.51170     13.67485         0.005749      0.002083     -0.000973
      8.08850     12.10124      6.37083         0.002311     -0.000843     -0.005399
     12.74729     10.38851      7.28621        -0.005258     -0.009038     -0.003701
     10.41327     10.47274      5.36203        -0.007920     -0.004375     -0.001415
      1.52332     -0.03398     17.37891        -0.010242      0.003678     -0.000808
      3.91237      4.00557     10.35677        -0.003515     -0.009909     -0.002502
      6.18790     -3.96599     10.30818        -0.009011      0.002303      0.000888
      5.42804     10.98132      1.64396         0.007446      0.007817     -0.004037
      3.15319     15.11392      8.64935         0.011648     -0.001424      0.002493
      0.83536      6.94904      8.75247         0.016497     -0.003385     -0.000640
      0.09305      4.84814      8.54912         0.013871     -0.007429      0.015375
      2.42304     -6.03841     10.61438         0.006480      0.006155      0.002672
      4.67351      1.26280     18.91854         0.001654      0.004036     -0.008906
      6.94757     15.87284     10.54108        -0.002611     -0.001902     -0.008914
      4.63176      4.93816      8.43315         0.002153      0.008753     -0.002224
      2.26929     12.22929      0.06300        -0.005809      0.001382      0.007410
      6.01948      2.87076      9.65993         0.003648      0.010510      0.016258
      1.45448     -4.06629     11.76655         0.007921      0.002605     -0.006821
      3.74868      1.29791     16.62301         0.002183      0.002164     -0.002687
      0.88242     13.85350      9.42023        -0.007501      0.001040     -0.003915
      5.56858      6.92704      7.28978        -0.004127      0.003436      0.002260
      3.22243     12.23372      2.35170        -0.007393     -0.004384     -0.000277
      8.47473     -0.00348     17.33862        -0.012329      0.015947     -0.007667
     10.77128      4.03505     10.40762        -0.020788      0.001220      0.007105
     13.13915     -4.03979     10.32047        -0.010263      0.000982      0.006092
     12.45443     10.95121      1.67277         0.010347      0.004334      0.004343
     10.10909     15.06209      8.64499         0.011145     -0.005062      0.000036
      7.76194      6.96712      8.72571         0.007607      0.001000     -0.005448
      6.99505      4.83319      8.50001        -0.001869     -0.002892      0.011845
      9.35388     -6.07209     10.61024         0.003448      0.006644     -0.000691
     11.70167      1.21500     18.99803         0.002854     -0.004337     -0.007261
     13.88953     15.83388     10.55924        -0.004752     -0.007582     -0.005531
     11.54124      4.91568      8.46055        -0.011192      0.004454     -0.000294
      9.21547     12.24143      0.01977        -0.008088      0.000320      0.001674
     13.10437      2.86868      9.68808         0.015628      0.003414      0.012313
      8.39594     -4.09078     11.75298         0.008543     -0.001872      0.000296
     10.74430      1.20999     16.71400         0.005546     -0.010020      0.001370
      7.89085     13.88056      9.40623        -0.003657      0.005799     -0.008515
     12.51107      6.88750      7.31706        -0.009535     -0.002656      0.009176
     10.18358     12.21157      2.29758        -0.008952     -0.006159     -0.006273
      8.29980      3.21519     14.49566         0.023698      0.010205      0.004045
     10.00718      3.76907     14.44055         0.025141     -0.002286      0.011152
      9.44991      2.71654     15.77517         0.011859      0.002122      0.008616
      8.89040      4.41215     15.68608         0.024015      0.005775      0.005687
      0.96368      2.29368     10.64778         0.014753     -0.013419      0.016012
      3.26388     -2.91641     11.71706         0.011806      0.008582     -0.001116
      5.57944      0.70162     15.67201         0.004430      0.004560     -0.013038
      6.06965     13.34739      8.40648        -0.006475     -0.008780     -0.011476
      3.74359      8.05313      7.33735        -0.005233      0.011995     -0.005558
      1.40351     11.63150      3.31679        -0.008319     -0.001408      0.012107
      6.93611      0.33945     15.90196        -0.012841      0.010394     -0.007271
      2.34976      2.61908     10.81412         0.000286     -0.007038      0.005168
      4.62651     -2.89499     11.30030        -0.012004      0.002437      0.003958
      0.03762     11.26996      3.10342         0.008446      0.005426      0.006842
      4.70140     13.71159      8.20916         0.007641     -0.004592      0.001011
      2.37759      8.03834      7.75789         0.011105     -0.001035     -0.004388
      0.48244      0.26906     17.26217         0.013211     -0.002375      0.001575
      2.86710      3.75943     10.16722         0.028694      0.003594      0.004224
      5.15080     -4.02449     10.63912         0.016863      0.000612     -0.007293
      6.47041     11.28187      1.75652        -0.020592      0.000522     -0.005804
      4.19287     14.85600      8.85349        -0.013411      0.001247     -0.004603
      1.87351      6.90317      8.42172        -0.011140     -0.002193      0.007240
      6.66032      0.63649     18.32667        -0.005768      0.006546      0.003369
      2.08734      4.58749      9.35789         0.005639     -0.003673      0.003102
      4.39180     -5.16533     10.37294        -0.001474     -0.000025     -0.003873
      0.29073     11.59932      0.68104         0.000535      0.001656     -0.001966
      4.96677     15.65812      9.69143         0.002349      0.003643      0.000017
      2.65093      5.77543      8.68490         0.009099      0.000134     -0.000450
      0.72690      4.24151      9.19915         0.005331      0.023278     -0.014490
      3.04147     -5.15543     10.78630        -0.000107     -0.022134     -0.010991
      5.31366      0.98326     18.07959        -0.006842      0.006179      0.008110
      6.31707     15.28439      9.87175         0.005637      0.014085      0.007811
      3.99932      5.81183      8.26628         0.007701     -0.019762      0.007564
      1.64219     11.94180      0.90909         0.002043      0.005858     -0.016876
      0.18451      3.13400      9.82486        -0.018976     -0.019174      0.010882
      2.49423     -4.06347     11.43645        -0.023119      0.010656      0.009351
      4.78794      1.01560     16.79383        -0.022786      0.010850     -0.012170
      6.85063     14.16846      9.24851         0.019329     -0.010237     -0.004726
      4.52868      6.91439      7.61842         0.026008      0.010040     -0.012545
      2.18124     11.95502      2.18430         0.018231      0.006071      0.011621
      0.86946     -0.11631     14.86238         0.005968     -0.002029     -0.005186
      3.24466      1.82238     11.67557         0.022458      0.005584      0.009043
      5.52932     -1.73886     11.50993         0.020737     -0.000520     -0.006833
      6.08995     10.89840      4.16454        -0.017765     -0.000683     -0.001547
      3.78127     12.94785      7.34914        -0.015122     -0.002050     -0.003295
      1.45747      9.16777      7.53880        -0.015174      0.001552     -0.000034
      7.82306      2.32480     10.67437        -0.002082     -0.008368      0.012090
     10.21615     -2.95585     11.72405         0.005897      0.011862      0.007578
     12.56239      0.61760     15.74383         0.004289     -0.002699     -0.011760
     13.03493     13.30915      8.41741        -0.007189     -0.011108     -0.007475
     10.69797      8.03387      7.33524        -0.008654      0.008826     -0.003743
      8.36827     11.61749      3.27367        -0.009624     -0.002953      0.004964
     13.93227      0.27006     15.95436        -0.007935      0.003261     -0.002436
      9.19728      2.67290     10.87000        -0.011223     -0.009638     -0.000492
     11.58348     -2.96031     11.30787        -0.005449      0.002091      0.004872
      6.99583     11.27413      3.06508         0.004084      0.004470      0.001638
     11.66776     13.66855      8.20893         0.006942     -0.007412     -0.000773
      9.32798      8.03582      7.74315         0.003800      0.001686     -0.008226
      7.43961      0.31587     17.21401         0.014356      0.001600     -0.006077
      9.72592      3.79626     10.20947         0.013209      0.002653      0.003226
     12.10045     -4.09088     10.64797         0.016910     -0.002930     -0.004851
     13.49216     11.26319      1.79364        -0.017016     -0.004038      0.001978
     11.14751     14.80512      8.85608        -0.013720      0.001305     -0.004036
      8.80153      6.90864      8.40222        -0.020913      0.001115      0.006039
     13.68363      0.59724     18.37695        -0.001845      0.001059      0.003268
      8.96851      4.60261      9.36015        -0.004144      0.000776      0.000285
     11.33306     -5.22175     10.38002         0.001477     -0.001746     -0.000025
      7.23255     11.61967      0.63791        -0.002225      0.007899     -0.008998
     11.91214     15.60428      9.70312        -0.000933     -0.000345      0.000615
      9.56017      5.77178      8.67777        -0.003714      0.000623      0.005254
      7.61379      4.24709      9.18195        -0.007995      0.017826     -0.013931
      9.97990     -5.19521     10.78570        -0.004180     -0.021095     -0.006034
     12.32905      0.92888     18.15168        -0.001791      0.002184      0.019379
     13.26506     15.24151      9.88752         0.005698      0.013293      0.012191
     10.91653      5.79267      8.27908         0.000601     -0.020752      0.008177
      8.58950     11.94804      0.86464        -0.000301      0.006162     -0.022551
      7.06117      3.14841      9.82048        -0.023717     -0.008121      0.005973
      9.43864     -4.09753     11.43229        -0.020441      0.004157      0.011397
     11.78619      0.93480     16.87827        -0.022681      0.002587     -0.013064
     13.80919     14.13251      9.26283         0.018944     -0.014944     -0.003244
     11.46651      6.88692      7.63211         0.016874      0.004625     -0.009475
      9.13848     11.94314      2.13610         0.018564      0.002917      0.007848
      7.83251     -0.07775     14.81705         0.017495     -0.000776     -0.004509
     10.12635      1.91223     11.72439         0.006957     -0.005294      0.003179
     12.49418     -1.82565     11.52026         0.008381      0.005513      0.001712
     13.09691     10.88349      4.19342        -0.018680     -0.004854      0.001344
     10.76178     12.91407      7.32787        -0.017680     -0.002873     -0.004462
      8.42392      9.17618      7.51940        -0.018675      0.001497     -0.001011
      9.16246      3.52834     15.09702         0.016678      0.003933      0.006243
      0.36035      1.22988     11.20837         0.014453      0.005424      0.008630
      2.67556     -1.90229     12.37904        -0.001523     -0.001515     -0.006407
      5.00301      0.71998     14.44428        -0.000469      0.007180     -0.003089
      6.64714     12.26740      7.84967        -0.002821      0.003447     -0.004967
      4.31671      9.07780      6.68127        -0.003076     -0.001649      0.000323
      1.98323     11.69190      4.52931        -0.003050     -0.003231     -0.000145
      0.41365     -0.08664     13.64964         0.001540     -0.003949      0.007826
      2.73277      0.86188     12.35883         0.007945      0.002610      0.014660
      5.11763     -0.70725     12.17458         0.002367     -0.006939      0.003488
      6.52683     10.97239      5.38380        -0.010865      0.001306     -0.008125
      4.21172     11.85706      6.79512        -0.008598      0.002165      0.000231
      1.88909     10.19881      6.88162        -0.006228     -0.007420      0.005467
      4.49891      2.10390     11.73035         0.006321      0.001115      0.012156
      6.71581     -1.79773     11.03645        -0.009870      0.004132     -0.000435
      2.07195     -0.46543     15.11129        -0.003755      0.001002      0.002060
      2.58229     13.34605      7.16702        -0.002037     -0.004160      0.006720
      0.25902      9.12177      7.97645         0.002537     -0.008829     -0.006949
      4.89502     10.52292      3.91935        -0.001953      0.010261     -0.004796
      7.21865      1.23472     11.19899        -0.013872      0.004454     -0.002481
      9.63606     -1.93879     12.38292         0.007146     -0.007124      0.001462
     11.97839      0.67173     14.53200         0.000824     -0.003012      0.003038
     13.61918     12.23128      7.86460        -0.004942     -0.002047     -0.001187
     11.28659      9.05086      6.68227        -0.005580     -0.002293      0.005094
      8.95746     11.65970      4.48192        -0.005307     -0.003487     -0.005664
      7.38157     -0.05588     13.60277        -0.000790      0.006443     -0.004164
      9.70477      0.81005     12.25705        -0.002144      0.006368      0.002643
     12.05697     -0.79004     12.16639         0.005572     -0.002771     -0.007890
     13.53304     10.93752      5.41216        -0.006868     -0.004783      0.001153
     11.19589     11.82342      6.77816        -0.008263      0.001014     -0.000287
      8.85787     10.19082      6.83809        -0.008960     -0.004405     -0.001516
     11.32270      2.31364     11.91093        -0.004202     -0.004856     -0.006894
     13.69376     -1.86991     11.08415         0.004064     -0.004714      0.006917
      9.01533     -0.47893     15.07252        -0.017700      0.003895     -0.012112
      9.57028     13.32417      7.12236         0.002263     -0.006887      0.003546
      7.23278      9.15541      7.97649         0.000180     -0.000534     -0.008728
     11.90147     10.51424      3.93676         0.002977      0.006855      0.002527
      6.61656      2.61245     13.41297         0.001544     -0.003309      0.004763
 -----------------------------------------------------------------------------------
    total drift:                               -0.004102      0.005525      0.003985


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1296.39088738 eV

  energy  without entropy=    -1296.39088738  energy(sigma->0) =    -1296.39088738
 


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


    POTLOK:  cpu time    0.5369: real time    0.5382


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


 stress matrix after NEB project (eV)
     -2.41761      0.12585     -1.04314
      0.12585     -2.91924      0.98475
     -1.04314      0.98475     -4.26128
  FORCES: max atom, RMS     0.030571    0.015023
  FORCE total and by dimension    0.198168    0.028694
  Stress total and by dimension    6.055803    4.261282
 writing wavefunctions
     LOOP+:  cpu time  193.5540: real time  194.2906
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.312   6.358   5.052  11.723
  2        0.207   6.191   4.951  11.348
  3        0.208   6.192   4.950  11.350
  4        0.204   6.186   4.948  11.337
  5        0.204   6.186   4.948  11.338
  6        0.204   6.186   4.948  11.339
  7        0.201   6.182   4.946  11.329
  8        0.209   6.192   4.946  11.347
  9        0.205   6.188   4.948  11.341
 10        0.203   6.185   4.947  11.336
 11        0.203   6.185   4.948  11.336
 12        0.203   6.185   4.946  11.335
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.048   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.646   0.046   0.000   0.692
 20        0.646   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.646   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.646   0.046   0.000   0.692
 25        0.641   0.047   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   0.687
 30        0.641   0.046   0.000   0.687
 31        0.642   0.047   0.000   0.689
 32        0.642   0.048   0.000   0.689
 33        0.642   0.048   0.000   0.689
 34        0.642   0.048   0.000   0.689
 35        0.642   0.048   0.000   0.689
 36        0.642   0.048   0.000   0.689
 37        0.647   0.046   0.000   0.692
 38        0.646   0.046   0.000   0.692
 39        0.646   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.641   0.046   0.000   0.687
 44        0.641   0.046   0.000   0.687
 45        0.642   0.047   0.000   0.688
 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        0.629   0.048   0.000   0.676
 50        0.641   0.043   0.000   0.684
 51        0.645   0.043   0.000   0.688
 52        0.641   0.043   0.000   0.684
 53        0.853   1.706   0.000   2.559
 54        0.855   1.713   0.000   2.567
 55        0.853   1.708   0.000   2.561
 56        0.853   1.708   0.000   2.561
 57        0.853   1.708   0.000   2.562
 58        0.853   1.709   0.000   2.562
 59        0.860   1.793   0.000   2.653
 60        0.856   1.781   0.000   2.637
 61        0.857   1.783   0.000   2.641
 62        0.858   1.789   0.000   2.647
 63        0.858   1.787   0.000   2.645
 64        0.858   1.787   0.000   2.645
 65        0.872   1.767   0.000   2.639
 66        0.870   1.763   0.000   2.633
 67        0.871   1.763   0.000   2.634
 68        0.870   1.763   0.000   2.633
 69        0.871   1.765   0.000   2.636
 70        0.871   1.765   0.000   2.636
 71        0.859   1.774   0.000   2.633
 72        0.859   1.777   0.000   2.636
 73        0.859   1.777   0.000   2.636
 74        0.860   1.780   0.000   2.640
 75        0.859   1.778   0.000   2.637
 76        0.859   1.779   0.000   2.638
 77        0.872   1.763   0.000   2.635
 78        0.871   1.764   0.000   2.635
 79        0.870   1.759   0.000   2.629
 80        0.871   1.762   0.000   2.633
 81        0.871   1.763   0.000   2.634
 82        0.871   1.762   0.000   2.633
 83        0.871   1.787   0.000   2.658
 84        0.871   1.787   0.000   2.658
 85        0.869   1.782   0.000   2.651
 86        0.870   1.785   0.000   2.655
 87        0.871   1.786   0.000   2.656
 88        0.871   1.785   0.000   2.656
 89        0.861   1.689   0.000   2.550
 90        0.860   1.689   0.000   2.549
 91        0.859   1.684   0.000   2.543
 92        0.861   1.687   0.000   2.548
 93        0.861   1.687   0.000   2.548
 94        0.861   1.687   0.000   2.548
 95        0.852   1.704   0.000   2.555
 96        0.854   1.709   0.000   2.563
 97        0.853   1.708   0.000   2.562
 98        0.853   1.709   0.000   2.562
 99        0.853   1.708   0.000   2.561
100        0.853   1.707   0.000   2.560
101        0.858   1.789   0.000   2.648
102        0.858   1.782   0.000   2.641
103        0.858   1.790   0.000   2.648
104        0.857   1.785   0.000   2.643
105        0.858   1.789   0.000   2.647
106        0.858   1.788   0.000   2.646
107        0.872   1.766   0.000   2.637
108        0.872   1.767   0.000   2.638
109        0.872   1.767   0.000   2.639
110        0.872   1.767   0.000   2.639
111        0.872   1.767   0.000   2.638
112        0.872   1.765   0.000   2.637
113        0.860   1.780   0.000   2.640
114        0.860   1.776   0.000   2.636
115        0.860   1.781   0.000   2.641
116        0.858   1.775   0.000   2.633
117        0.860   1.780   0.000   2.640
118        0.859   1.778   0.000   2.637
119        0.871   1.763   0.000   2.634
120        0.871   1.762   0.000   2.633
121        0.871   1.762   0.000   2.634
122        0.871   1.762   0.000   2.633
123        0.871   1.761   0.000   2.631
124        0.871   1.760   0.000   2.631
125        0.872   1.782   0.000   2.654
126        0.871   1.785   0.000   2.656
127        0.871   1.786   0.000   2.657
128        0.871   1.785   0.000   2.656
129        0.870   1.784   0.000   2.655
130        0.870   1.784   0.000   2.655
131        0.862   1.692   0.000   2.554
132        0.861   1.688   0.000   2.549
133        0.861   1.688   0.000   2.549
134        0.861   1.688   0.000   2.549
135        0.861   1.688   0.000   2.549
136        0.861   1.688   0.000   2.549
137        0.842   1.808   0.000   2.650
138        1.549   3.573   0.000   5.122
139        1.549   3.579   0.000   5.128
140        1.551   3.562   0.000   5.113
141        1.549   3.572   0.000   5.121
142        1.549   3.573   0.000   5.123
143        1.549   3.573   0.000   5.123
144        1.564   3.599   0.000   5.163
145        1.566   3.603   0.000   5.170
146        1.565   3.583   0.000   5.148
147        1.564   3.597   0.000   5.160
148        1.564   3.598   0.000   5.161
149        1.564   3.597   0.000   5.161
150        1.570   3.558   0.000   5.129
151        1.569   3.576   0.000   5.145
152        1.569   3.573   0.000   5.142
153        1.570   3.571   0.000   5.140
154        1.569   3.571   0.000   5.141
155        1.570   3.571   0.000   5.141
156        1.554   3.550   0.000   5.104
157        1.550   3.572   0.000   5.122
158        1.549   3.573   0.000   5.122
159        1.550   3.573   0.000   5.123
160        1.550   3.572   0.000   5.121
161        1.549   3.571   0.000   5.121
162        1.566   3.594   0.000   5.160
163        1.564   3.604   0.000   5.168
164        1.564   3.598   0.000   5.162
165        1.564   3.598   0.000   5.162
166        1.564   3.597   0.000   5.161
167        1.564   3.597   0.000   5.161
168        1.569   3.571   0.000   5.140
169        1.569   3.573   0.000   5.142
170        1.570   3.573   0.000   5.143
171        1.569   3.572   0.000   5.141
172        1.570   3.572   0.000   5.142
173        1.569   3.572   0.000   5.141
174        1.601   3.310   0.000   4.911
------------------------------------------------
tot      159.446 357.522  59.480 576.448
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.009   0.013   2.447   2.469
  2        0.029   0.035   4.313   4.377
  3       -0.030  -0.034  -4.317  -4.381
  4        0.029   0.033   4.326   4.388
  5        0.029   0.033   4.324   4.386
  6       -0.029  -0.033  -4.324  -4.386
  7       -0.029  -0.033  -4.330  -4.392
  8       -0.030  -0.033  -4.320  -4.383
  9        0.029   0.033   4.316   4.378
 10       -0.029  -0.033  -4.326  -4.388
 11       -0.029  -0.033  -4.328  -4.390
 12        0.029   0.033   4.324   4.386
 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  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000  -0.000   0.000   0.000
 53       -0.000   0.002   0.000   0.002
 54        0.000  -0.003   0.000  -0.003
 55       -0.001   0.001   0.000   0.001
 56       -0.000   0.002   0.000   0.002
 57        0.000  -0.002   0.000  -0.002
 58       -0.000   0.002   0.000   0.002
 59       -0.000  -0.005   0.000  -0.005
 60       -0.001  -0.006   0.000  -0.007
 61       -0.000   0.002   0.000   0.002
 62       -0.000  -0.005   0.000  -0.005
 63       -0.000  -0.004   0.000  -0.005
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.003   0.000  -0.003
 66        0.000   0.003   0.000   0.003
 67       -0.000  -0.003   0.000  -0.004
 68       -0.000  -0.003   0.000  -0.003
 69        0.000   0.003   0.000   0.003
 70       -0.000  -0.003   0.000  -0.003
 71       -0.000  -0.004   0.000  -0.005
 72       -0.000  -0.003   0.000  -0.003
 73        0.000   0.003   0.000   0.003
 74       -0.000  -0.003   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   0.004
 78       -0.000  -0.004   0.000  -0.004
 79        0.000   0.003   0.000   0.003
 80        0.000   0.003   0.000   0.003
 81       -0.000  -0.003   0.000  -0.003
 82        0.000   0.003   0.000   0.003
 83       -0.000  -0.003   0.000  -0.003
 84       -0.000   0.002   0.000   0.002
 85       -0.000  -0.004   0.000  -0.004
 86        0.000  -0.002   0.000  -0.002
 87       -0.000   0.002   0.000   0.002
 88        0.000  -0.002   0.000  -0.002
 89       -0.002  -0.008   0.000  -0.010
 90        0.002   0.009   0.000   0.011
 91       -0.003  -0.013   0.000  -0.016
 92       -0.002  -0.009   0.000  -0.011
 93        0.002   0.009   0.000   0.011
 94       -0.002  -0.009   0.000  -0.011
 95       -0.000  -0.000   0.000  -0.001
 96       -0.000   0.002   0.000   0.001
 97        0.000  -0.002   0.000  -0.002
 98        0.000  -0.002   0.000  -0.002
 99       -0.000   0.001   0.000   0.000
100        0.000  -0.002   0.000  -0.002
101        0.000   0.005   0.000   0.005
102        0.000  -0.001   0.000  -0.001
103       -0.000  -0.005   0.000  -0.005
104        0.000   0.004   0.000   0.005
105        0.000   0.005   0.000   0.005
106       -0.000  -0.005   0.000  -0.005
107        0.000   0.001   0.000   0.001
108       -0.000  -0.002   0.000  -0.003
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  -0.003
112        0.000   0.001   0.000   0.001
113        0.000   0.003   0.000   0.003
114       -0.000  -0.004   0.000  -0.004
115       -0.000  -0.003   0.000  -0.004
116        0.000   0.003   0.000   0.003
117        0.000   0.003   0.000   0.004
118       -0.000  -0.003   0.000  -0.003
119       -0.000  -0.001   0.000  -0.001
120        0.000   0.003   0.000   0.003
121       -0.000  -0.003   0.000  -0.003
122       -0.000  -0.003   0.000  -0.003
123        0.000   0.002   0.000   0.002
124       -0.000  -0.003   0.000  -0.003
125       -0.000  -0.003   0.000  -0.003
126        0.000  -0.002   0.000  -0.002
127       -0.000   0.002   0.000   0.002
128       -0.000   0.002   0.000   0.002
129        0.000  -0.002   0.000  -0.002
130       -0.000   0.002   0.000   0.002
131        0.001   0.006   0.000   0.007
132       -0.002  -0.011   0.000  -0.013
133        0.002   0.009   0.000   0.011
134        0.002   0.009   0.000   0.011
135       -0.002  -0.009   0.000  -0.011
136        0.002   0.008   0.000   0.010
137       -0.000  -0.001   0.000  -0.002
138        0.001   0.002   0.000   0.003
139       -0.001  -0.003   0.000  -0.004
140       -0.002  -0.010   0.000  -0.012
141        0.001   0.002   0.000   0.003
142       -0.001  -0.002   0.000  -0.003
143        0.001   0.002   0.000   0.003
144        0.000   0.013   0.000   0.013
145       -0.001  -0.020   0.000  -0.020
146       -0.006  -0.026   0.000  -0.032
147        0.000   0.011   0.000   0.011
148       -0.000  -0.011   0.000  -0.011
149        0.000   0.011   0.000   0.011
150       -0.000  -0.016   0.000  -0.016
151       -0.003  -0.025   0.000  -0.028
152       -0.003  -0.022   0.000  -0.026
153        0.003   0.022   0.000   0.026
154       -0.003  -0.022   0.000  -0.026
155       -0.003  -0.022   0.000  -0.025
156       -0.002  -0.019   0.000  -0.021
157        0.001   0.003   0.000   0.004
158       -0.001  -0.002   0.000  -0.004
159       -0.001  -0.002   0.000  -0.003
160        0.001   0.001   0.000   0.002
161       -0.001  -0.002   0.000  -0.003
162       -0.001  -0.017   0.000  -0.018
163        0.001   0.012   0.000   0.013
164       -0.000  -0.012   0.000  -0.012
165       -0.000  -0.012   0.000  -0.012
166        0.000   0.011   0.000   0.012
167       -0.000  -0.011   0.000  -0.011
168       -0.003  -0.025   0.000  -0.028
169        0.003   0.024   0.000   0.027
170        0.003   0.016   0.000   0.019
171       -0.003  -0.022   0.000  -0.025
172        0.003   0.022   0.000   0.025
173        0.003   0.022   0.000   0.025
174        0.004   0.267   0.000   0.270
------------------------------------------------
tot       -0.038   0.079  -1.895  -1.854
 

 total amount of memory used by VASP on root node   313924. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      62110. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        559. kBytes
   wavefun   :     143841. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      311.177
                            User time (sec):      307.885
                          System time (sec):        3.292
                         Elapsed time (sec):      313.832
  
                   Maximum memory used (kb):      577280.
                   Average memory used (kb):           0.
  
                          Minor page faults:       110020
                          Major page faults:            8
                 Voluntary context switches:         8123
