 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.04  03:39:49
 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  0.059  0.297  0.730- 109 1.62  87 1.94  93 2.05  74 2.06  79 2.20  98 2.21   8 3.12   3 3.15

   2  0.413  0.417  0.691- 103 2.04  73 2.05  80 2.08  75 2.16  81 2.19   7 3.04   3 3.08
   3  0.201  0.275  0.583-  86 2.04  74 2.07  81 2.09  73 2.14  79 2.15   2 3.08   1 3.15
   4  0.411  0.692  0.418- 108 2.04  78 2.07  82 2.09  83 2.16  77 2.18   5 3.03  12 3.07
   5  0.203  0.582  0.276-  88 2.04  76 2.07  83 2.09  84 2.16  78 2.17   4 3.03   6 3.04
   6  0.066  0.725  0.309-  89 2.04  95 2.07  84 2.10 100 2.14  76 2.17  10 3.02   5 3.04
   7  0.567  0.308  0.725- 105 2.05  75 2.08  97 2.09  92 2.16  80 2.18   9 3.04   2 3.04
   8  0.913  0.419  0.693-  85 2.02  91 2.07  98 2.08  99 2.12  93 2.16   9 3.05   1 3.12
   9  0.704  0.275  0.583- 104 2.03  92 2.07  99 2.09  97 2.16  91 2.17   7 3.04   8 3.05
  10  0.913  0.693  0.418-  90 2.04  96 2.07 100 2.10 101 2.16  95 2.18   6 3.02  11 3.04
  11  0.705  0.584  0.275- 106 2.05  94 2.07 101 2.09  96 2.16 102 2.16  10 3.04  12 3.04
  12  0.567  0.726  0.308- 107 2.05  77 2.06 102 2.08  82 2.17  94 2.18  11 3.04   4 3.07
  13  0.359  0.483  0.487-  31 1.09
  14  0.119  0.003  0.523-  32 1.09
  15  0.121  0.517  0.001-  33 1.09
  16  0.053  0.578  0.582-  46 1.09
  17  0.263  1.000  0.418-  47 1.09
  18  0.263  0.423  0.001-  48 1.09
  19  0.861  0.486  0.485-  55 1.09
  20  0.617  0.000  0.514-  56 1.09
  21  0.617  0.513  0.999-  57 1.09
  22  0.556  0.583  0.583-  70 1.09
  23  0.766  0.002  0.419-  71 1.09
  24  0.767  0.417  0.997-  72 1.09
  25  0.249  0.469  0.566-  73 1.34  31 1.40  34 1.44
  26  0.015  0.097  0.536-  74 1.35  32 1.40  59 1.43
  27  0.466  0.436  0.905-  75 1.34  57 1.41  36 1.44
  28  0.017  0.529  0.094-  76 1.34  33 1.41  61 1.44
  29  0.468  0.906  0.434-  77 1.34  56 1.40  38 1.44
  30  0.249  0.563  0.472-  78 1.34  31 1.40  39 1.44
  31  0.292  0.505  0.508-  13 1.09  25 1.40  30 1.40
  32  0.041  0.003  0.499-  14 1.09  26 1.40  53 1.41
  33  0.043  0.494  0.000-  15 1.09  51 1.41  28 1.41
  34  0.160  0.496  0.594-  46 1.40  25 1.44  40 1.47
  35  0.412  0.094  0.500-  47 1.39  50 1.44  41 1.46
  36  0.363  0.411  0.906-  48 1.39  27 1.44  42 1.46
  37  0.412  0.502  0.094-  48 1.39  52 1.44  43 1.46
  38  0.365  0.906  0.406-  47 1.39  29 1.44  44 1.46
  39  0.160  0.591  0.500-  46 1.40  30 1.44  45 1.46
  40  0.104  0.460  0.651-  85 1.28  79 1.30  34 1.47
  41  0.374  0.185  0.537-  86 1.28  80 1.30  35 1.46
  42  0.280  0.359  0.814-  81 1.29  87 1.29  36 1.46
  43  0.375  0.537  0.186-  88 1.28  82 1.30  37 1.46
  44  0.281  0.814  0.352-  89 1.28  83 1.30  38 1.46
  45  0.105  0.646  0.464-  90 1.28  84 1.30  39 1.46
  46  0.120  0.557  0.561-  16 1.09  34 1.40  39 1.40
  47  0.341  1.000  0.439-  17 1.09  35 1.39  38 1.39
  48  0.340  0.443  0.000-  18 1.09  37 1.39  36 1.39
  49  0.752  0.472  0.566-  91 1.34  55 1.41  58 1.44
  50  0.515  0.094  0.529-  92 1.34  56 1.40  35 1.44
  51  0.972  0.435  0.905-  93 1.35  33 1.41  60 1.44
  52  0.515  0.529  0.094-  94 1.34  57 1.40  37 1.44
  53  0.970  0.908  0.438-  95 1.34  32 1.41  62 1.44
  54  0.752  0.566  0.471-  96 1.34  55 1.40  63 1.44
  55  0.795  0.508  0.507-  19 1.09  54 1.40  49 1.41
  56  0.540  1.000  0.493-  20 1.09  50 1.40  29 1.40
  57  0.539  0.493  0.999-  21 1.09  52 1.40  27 1.41
  58  0.663  0.501  0.594-  70 1.39  49 1.44  64 1.46
  59  0.913  0.096  0.505-  71 1.39  26 1.43  65 1.46
  60  0.869  0.406  0.905-  72 1.39  51 1.44  66 1.46
  61  0.914  0.500  0.093-  72 1.39  28 1.44  67 1.47
  62  0.867  0.908  0.409-  71 1.39  53 1.44  68 1.47
  63  0.663  0.594  0.500-  70 1.39  54 1.44  69 1.46
  64  0.607  0.464  0.649- 103 1.28  97 1.30  58 1.46
  65  0.876  0.188  0.539- 104 1.28  98 1.29  59 1.46
  66  0.785  0.351  0.813- 105 1.28  99 1.30  60 1.46
  67  0.875  0.537  0.184- 106 1.28 100 1.30  61 1.47
  68  0.784  0.816  0.352- 107 1.28 101 1.30  62 1.47
  69  0.607  0.649  0.463- 108 1.28 102 1.30  63 1.46
  70  0.624  0.562  0.562-  22 1.09  58 1.39  63 1.39
  71  0.843  0.002  0.442-  23 1.09  59 1.39  62 1.39
  72  0.845  0.438  0.998-  24 1.09  61 1.39  60 1.39
  73  0.290  0.407  0.592-  25 1.34   2 2.05   3 2.14
  74  0.086  0.185  0.600-  26 1.35   1 2.06   3 2.07
  75  0.495  0.410  0.818-  27 1.34   7 2.08   2 2.16
  76  0.088  0.591  0.182-  28 1.34   5 2.07   6 2.17
  77  0.496  0.819  0.410-  29 1.34  12 2.06   4 2.18
  78  0.291  0.589  0.411-  30 1.34   4 2.07   5 2.17
  79  0.127  0.388  0.667-  40 1.30   3 2.15   1 2.20
  80  0.435  0.272  0.607-  41 1.30   2 2.08   7 2.18
  81  0.298  0.332  0.727-  42 1.29   3 2.09   2 2.19
  82  0.436  0.607  0.273-  43 1.30   4 2.09  12 2.17
  83  0.298  0.727  0.337-  44 1.30   5 2.09   4 2.16
  84  0.131  0.663  0.394-  45 1.30   6 2.10   5 2.16
  85  0.033  0.499  0.680-  40 1.28   8 2.02
  86  0.282  0.179  0.504-  41 1.28   3 2.04
  87  0.190  0.342  0.824-  42 1.29   1 1.94
  88  0.284  0.502  0.180-  43 1.28   5 2.04
  89  0.193  0.820  0.323-  44 1.28   6 2.04
  90  0.031  0.675  0.499-  45 1.28  10 2.04
  91  0.792  0.409  0.590-  49 1.34   8 2.07   9 2.17
  92  0.586  0.181  0.590-  50 1.34   9 2.07   7 2.16
  93  0.003  0.415  0.820-  51 1.35   1 2.05   8 2.16
  94  0.587  0.591  0.181-  52 1.34  11 2.07  12 2.18
  95  0.999  0.821  0.412-  53 1.34   6 2.07  10 2.18
  96  0.792  0.590  0.408-  54 1.34  10 2.07  11 2.16
  97  0.632  0.393  0.665-  64 1.30   7 2.09   9 2.16
  98  0.937  0.275  0.606-  65 1.29   8 2.08   1 2.21
  99  0.801  0.336  0.727-  66 1.30   9 2.09   8 2.12
 100  0.935  0.608  0.272-  67 1.30  10 2.10   6 2.14
 101  0.801  0.729  0.335-  68 1.30  11 2.09  10 2.16
 102  0.633  0.666  0.393-  69 1.30  12 2.08  11 2.16
 103  0.533  0.499  0.678-  64 1.28   2 2.04
 104  0.784  0.180  0.503-  65 1.28   9 2.03
 105  0.697  0.323  0.820-  66 1.28   7 2.05
 106  0.784  0.502  0.177-  67 1.28  11 2.05
 107  0.696  0.822  0.324-  68 1.28  12 2.05
 108  0.533  0.678  0.498-  69 1.28   4 2.04
 109  0.992  0.215  0.751-   1 1.62
 

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      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.017846  0.019351  0.033508      2.000000
 -0.017846  0.013823  0.023936      2.000000
  0.017846 -0.013823  0.014365      2.000000
 -0.017846 -0.019351  0.004793      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    350
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   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=  17318
   dimension x,y,z NGX =   108 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   216 NGYF=  240 NGZF=  240
   support grid    NGXF=   216 NGYF=  240 NGZF=  240
   ions per type =              12  12  48  37
 NGX,Y,Z   is equivalent  to a cutoff of  12.82, 13.08, 13.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.63, 26.16, 26.16 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   104 NGY =  113 NGZ =  113
 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.  26.05 28.36 28.36*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=  -0.448E-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 =     582.0000    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 =  0.71E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.29       170.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.974861  1.842220 12.930350  0.950354
  Thomas-Fermi vector in A             =   2.105355
 
 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           59
 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 :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors
    14.008600000 15.251600000 15.251600001     0.074729411  0.076602698  0.076602615


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01784618  0.01935110  0.03350811       0.250
  -0.01784618  0.01382320  0.02393633       0.250
   0.01784618 -0.01382320  0.01436498       0.250
  -0.01784618 -0.01935110  0.00479320       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.05932117  0.29714185  0.72999074
   0.41282003  0.41707357  0.69127042
   0.20082009  0.27454638  0.58307612
   0.41149254  0.69153994  0.41808711
   0.20316949  0.58169194  0.27622596
   0.06589040  0.72455957  0.30872539
   0.56695143  0.30792833  0.72535552
   0.91251254  0.41862346  0.69348730
   0.70353491  0.27518534  0.58251463
   0.91302807  0.69307012  0.41791093
   0.70455974  0.58360865  0.27478277
   0.56688843  0.72622880  0.30847030
   0.35944438  0.48348080  0.48682494
   0.11874640  0.00334760  0.52288179
   0.12057146  0.51743013  0.00093455
   0.05297111  0.57825233  0.58212012
   0.26327730  0.99964983  0.41814610
   0.26267462  0.42339148  0.00131527
   0.86136761  0.48578265  0.48531204
   0.61746427  0.00009495  0.51447695
   0.61689177  0.51300964  0.99885596
   0.55637606  0.58347777  0.58288308
   0.76561230  0.00171458  0.41937940
   0.76674509  0.41656731  0.99739439
   0.24907931  0.46870440  0.56621589
   0.01519875  0.09694967  0.53644505
   0.46646143  0.43558567  0.90509283
   0.01716232  0.52946246  0.09423347
   0.46761892  0.90551885  0.43443794
   0.24949664  0.56336193  0.47209655
   0.29225353  0.50495263  0.50817255
   0.04118978  0.00322987  0.49948812
   0.04278500  0.49405278  0.00009769
   0.16008807  0.49577766  0.59399046
   0.41152755  0.09367888  0.50023805
   0.36302857  0.41095338  0.90608637
   0.41171837  0.50186736  0.09402894
   0.36478488  0.90581768  0.40642436
   0.16037771  0.59059016  0.50029934
   0.10433440  0.45983633  0.65070704
   0.37369636  0.18537398  0.53720877
   0.27961189  0.35883865  0.81425056
   0.37481647  0.53735621  0.18639791
   0.28131163  0.81398817  0.35184500
   0.10492126  0.64646835  0.46404562
   0.12033704  0.55718785  0.56121450
   0.34117493  0.99968836  0.43899580
   0.34042052  0.44318205  0.00048183
   0.75160533  0.47173337  0.56556706
   0.51466352  0.09431637  0.52859175
   0.97200044  0.43520694  0.90482625
   0.51480843  0.52938078  0.09410325
   0.96979545  0.90812527  0.43793638
   0.75163455  0.56597746  0.47107850
   0.79458591  0.50785229  0.50726634
   0.53961794  0.99997159  0.49255481
   0.53896651  0.49258779  0.99931711
   0.66319645  0.50075658  0.59417125
   0.91291822  0.09589446  0.50514752
   0.86899652  0.40579551  0.90466079
   0.91413756  0.50030471  0.09294808
   0.86714476  0.90803798  0.40858609
   0.66317434  0.59447364  0.50004731
   0.60713046  0.46395854  0.64908613
   0.87557984  0.18780807  0.53906945
   0.78463159  0.35119339  0.81345159
   0.87543363  0.53700896  0.18430129
   0.78362068  0.81596872  0.35222342
   0.60711598  0.64947627  0.46337458
   0.62359331  0.56225319  0.56172085
   0.84327552  0.00194217  0.44185920
   0.84480224  0.43828935  0.99832664
   0.28988384  0.40722537  0.59184099
   0.08638180  0.18499971  0.60042125
   0.49484522  0.40974670  0.81828368
   0.08808593  0.59148311  0.18158650
   0.49561090  0.81866398  0.40960337
   0.29052863  0.58907797  0.41081676
   0.12657170  0.38832400  0.66737807
   0.43511669  0.27236988  0.60653108
   0.29836528  0.33242636  0.72661027
   0.43588117  0.60737447  0.27317335
   0.29839733  0.72731121  0.33659112
   0.13051367  0.66310916  0.39361794
   0.03255505  0.49855687  0.67960691
   0.28200815  0.17869978  0.50376484
   0.18968043  0.34203714  0.82351105
   0.28390233  0.50189050  0.18025744
   0.19329490  0.82021057  0.32300565
   0.03134611  0.67542446  0.49900169
   0.79156180  0.40927680  0.58976200
   0.58614505  0.18123492  0.59049126
   0.00291267  0.41539350  0.81969854
   0.58663936  0.59077615  0.18067646
   0.99850144  0.82140736  0.41234038
   0.79170022  0.59020293  0.40841603
   0.63209540  0.39302588  0.66508765
   0.93685983  0.27529582  0.60572522
   0.80114129  0.33632972  0.72684008
   0.93547707  0.60802868  0.27159763
   0.80089509  0.72886658  0.33524138
   0.63269488  0.66610338  0.39299516
   0.53336750  0.49891441  0.67768188
   0.78412892  0.18041624  0.50324318
   0.69665856  0.32295060  0.82009534
   0.78415130  0.50211002  0.17749209
   0.69556152  0.82218427  0.32359472
   0.53311492  0.67753740  0.49805335
   0.99190505  0.21548359  0.75063515
 
 position of ions in cartesian coordinates  (Angst):
  -1.56653000 -1.02052000  9.52958000
   3.19592000  1.07876000  9.02411000
   0.81134000 -0.25437000  7.61170000
   3.17430000  7.27338000  5.45787000
   0.84353000  6.68640000  3.60596000
  -1.48891000  8.59487000  4.03022000
   5.53030000 -0.82303000  9.46907000
  10.18712000  1.08542000  9.05305000
   7.85349000 -0.24051000  7.60437000
  10.19695000  7.29777000  5.45557000
   7.86620000  6.72616000  3.58712000
   5.52607000  8.62195000  4.02689000
   2.77040000  3.61973000  6.35520000
   0.43516000 -3.88841000  6.82590000
   0.47903000  7.79162000  0.01220000
  -1.96652000  4.33026000  7.59922000
   0.37866000 11.91674000  5.45864000
   2.68832000  6.37141000  0.01717000
   9.79980000  3.66582000  6.33545000
   7.44871000 -3.87412000  6.71618000
   5.11278000  0.20766000 13.03945000
   5.07150000  4.40327000  7.60918000
   9.74225000 -3.13334000  5.47474000
   7.44055000 -1.23490000 13.02037000
   1.07352000  2.79897000  7.39160000
  -1.26555000 -2.57982000  7.00296000
   3.40505000 -0.25295000 11.81543000
  -1.21545000  7.27015000  1.23016000
   3.42290000 10.37528000  5.67132000
   1.07810000  4.93464000  6.16293000
   1.72920000  3.78254000  6.63388000
  -0.59642000 -3.71396000  6.52051000
  -0.55412683  7.44558268  0.00127532
  -0.30115000  2.99779000  7.75418000
   4.37861000 -2.35637000  6.53030000
   2.01128000 -0.63169000 11.82840000
   4.37662000  6.85578000  1.22749000
   2.04703000 10.59081000  5.30562000
  -0.29972000  5.13257000  6.53110000
  -1.13067000  2.02884000  8.49458000
   3.54831000 -1.25285000  7.01293000
   1.17874000 -0.72536000 10.62954000
   3.56123000  6.69485000  2.43331000
   1.21944000  9.61791000  4.59312000
  -1.12240000  6.24786000  6.05783000
  -0.92485000  4.17026000  7.32631000
   1.42114000 11.76026000  5.73082000
   3.73318000  6.67597000  0.00629000
   8.10765000  2.84951000  7.38313000
   5.75573000 -2.56035000  6.90044000
  10.48845000 -0.25665000 11.81195000
   5.75637000  7.26990000  1.22846000
  10.44344000 10.38821000  5.71699000
   8.10862000  4.98173000  6.14964000
   8.76152000  3.83307000  6.62205000
   4.07537161 11.36106920  6.43000000
   4.06775000 -0.10361000 13.04547000
   6.73465000  3.07147000  7.75654000
  11.38576000 -2.35996000  6.59439000
   9.11455000 -0.69869000 11.80979000
  11.42098000  6.84037000  1.21338000
   9.07416000 10.60799000  5.33384000
   6.73528000  5.19300000  6.52781000
   5.90696000  2.10318000  8.47342000
  10.56897000 -1.23018000  7.03722000
   8.27307000 -0.83457000 10.61911000
  10.57988000  6.70541000  2.40594000
   8.25058000  9.64491000  4.59806000
   5.90719000  6.29825000  6.04907000
   6.11206000  4.24279000  7.33292000
  10.77720000 -3.29925000  5.76820000
   8.48114000 -0.91453000 13.03254000
   1.72883000  1.67933000  7.72612000
  -0.62324000 -1.73467000  7.83813000
   4.06561000  0.01154000 10.68219000
  -0.57058000  7.54689000  2.37050000
   4.07574000  9.25329000  5.34712000
   1.73591000  5.78385000  5.36296000
  -0.69114000  0.82543000  8.71221000
   4.04384000 -0.46386000  7.91789000
   1.70767000 -0.46325000  9.48545000
   4.05067000  7.09648000  3.56611000
   1.69672000  8.42643000  4.39399000
  -0.63834000  7.02920000  5.13844000
  -2.29404000  2.39473000  8.87185000
   2.35753000 -1.10151000  6.57634000
  -0.06347000 -1.04835000 10.75043000
   2.38477000  6.20657000  2.35315000
   0.03924000  9.92894000  4.21664000
  -2.30227000  6.42096000  6.51416000
   8.75670000  1.72591000  7.69898000
   6.40971000 -1.71661000  7.70850000
  -2.84216000  0.08599000 10.70066000
   6.41723000  7.54309000  2.35862000
  11.10774000  9.27402000  5.38285000
   8.75960000  5.81889000  5.33162000
   6.38491000  0.91355000  8.68231000
  11.06761000 -0.41369000  7.90737000
   8.74121000 -0.40615000  9.48845000
  11.05146000  7.11821000  3.54554000
   8.73553000  8.46004000  4.37637000
   6.39098000  7.07902000  5.13031000
   4.72530000  2.41462000  8.84672000
   9.38875000 -1.07171000  6.56953000
   7.09111000 -1.31029000 10.70584000
   9.39850000  6.23071000  2.31705000
   7.06931000  9.95425000  4.22433000
   4.72409000  6.45995000  6.50178000
  11.64009000 -2.40678000  9.79908000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   74197
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   74217
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   74222
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   74223

 maximum and minimum number of plane-waves per node :      7468     7389

 maximum number of plane-waves:     74223
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   28   IZMAX=   28
   IXMIN=  -26   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

 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   201324. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30076. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     101337. kBytes
 
     INWAV:  cpu time   13.5663: real time   13.6350
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 57   NGZ = 57
  (NGX  =216   NGY  =240   NGZ  =240)
  gives a total of 172197 points

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


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


 Maximum index for augmentation-charges          780 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0060: real time    0.0060


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


    POTLOK:  cpu time    0.4817: real time    0.4821
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   17.2434: real time   17.2861
    CORREC:  cpu time    5.7756: real time    5.7852
    CHARGE:  cpu time    1.3226: real time    1.3252
    --------------------------------------------
      LOOP:  cpu time   24.8898: real time   24.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8474916E+03  (-0.8699538E-06)
 number of electron     581.9999956 magnetization      -1.9999993
 augmentation part      117.1017278 magnetization      -1.1699093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.29915850
  Ewald energy   TEWEN  =     32075.65938109
  -Hartree energ DENC   =    -74303.88918968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2579.29449460
  PAW double counting   =     60951.83444286   -61707.87587605
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -8586.17747661
  atomic energy  EATOM  =     47513.36349583
  ---------------------------------------------------
  free energy    TOTEN  =      -847.49156947 eV

  energy without entropy =     -847.49156946  energy(sigma->0) =     -847.49156946


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




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


    POTLOK:  cpu time    0.4461: real time    0.4523
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   17.3744: real time   17.3967
    CORREC:  cpu time    5.9163: real time    5.9205
    CHARGE:  cpu time    1.3353: real time    1.3358
    --------------------------------------------
      LOOP:  cpu time   25.0975: real time   25.1310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8677089E-06  (-0.5628991E-06)
 number of electron     581.9999956 magnetization      -1.9999993
 augmentation part      117.1016982 magnetization      -1.1699268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       630.29915850
  Ewald energy   TEWEN  =     32075.65938109
  -Hartree energ DENC   =    -74303.90467941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2579.29435273
  PAW double counting   =     60951.84761502   -61707.88995931
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -8586.16093477
  atomic energy  EATOM  =     47513.36349583
  ---------------------------------------------------
  free energy    TOTEN  =      -847.49157033 eV

  energy without entropy =     -847.49157032  energy(sigma->0) =     -847.49157033


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


  average scaling for gradient   0.9973


 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 -77.3776       2 -76.0114       3 -75.9571       4 -75.9758       5 -75.9784
       6 -76.0563       7 -76.0105       8 -75.8633       9 -75.9793      10 -75.9949
      11 -76.0090      12 -75.9813      13 -39.3382      14 -39.3357      15 -39.2847
      16 -39.2348      17 -39.2744      18 -39.3287      19 -39.3033      20 -39.2902
      21 -39.3645      22 -39.2703      23 -39.2248      24 -39.2538      25 -57.7439
      26 -57.7320      27 -57.8306      28 -57.7376      29 -57.7416      30 -57.7344
      31 -55.8567      32 -55.9012      33 -55.8657      34 -56.3013      35 -56.3029
      36 -56.4255      37 -56.3546      38 -56.3082      39 -56.3031      40 -59.1141
      41 -59.1729      42 -59.3779      43 -59.1886      44 -59.1882      45 -59.1676
      46 -56.2886      47 -56.3074      48 -56.3739      49 -57.7220      50 -57.7446
      51 -57.7043      52 -57.7989      53 -57.7560      54 -57.7338      55 -55.8300
      56 -55.8376      57 -55.9025      58 -56.2944      59 -56.2551      60 -56.3105
      61 -56.3294      62 -56.3000      63 -56.2924      64 -59.1807      65 -59.0521
      66 -59.1560      67 -59.2072      68 -59.1747      69 -59.1628      70 -56.2987
      71 -56.2560      72 -56.2899      73 -77.7944      74 -77.9608      75 -77.7854
      76 -77.7189      77 -77.7045      78 -77.6991      79 -78.0572      80 -78.1640
      81 -78.2993      82 -78.1759      83 -78.1905      84 -78.1674      85 -77.6872
      86 -77.7694      87 -78.2611      88 -77.7818      89 -77.7925      90 -77.7708
      91 -77.6700      92 -77.7156      93 -77.7377      94 -77.7495      95 -77.7194
      96 -77.7227      97 -78.1933      98 -78.0272      99 -78.1867     100 -78.2196
     101 -78.1796     102 -78.1686     103 -77.7879     104 -77.6964     105 -77.7473
     106 -77.7979     107 -77.7672     108 -77.7659     109 -76.8058
 
 
 
 E-fermi :  -1.4907     XC(G=0):  -4.7217     alpha+bet : -3.7679


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2220      1.00000
      2     -51.9359      1.00000
      3     -51.8965      1.00000
      4     -51.7827      1.00000
      5     -51.7515      1.00000
      6     -51.7456      1.00000
      7     -51.7220      1.00000
      8     -51.7134      1.00000
      9     -51.6098      1.00000
     10     -51.5707      1.00000
     11     -51.5640      1.00000
     12     -51.5571      1.00000
     13     -51.5357      1.00000
     14     -51.5320      1.00000
     15     -51.5285      1.00000
     16     -51.5198      1.00000
     17     -51.4899      1.00000
     18     -51.4863      1.00000
     19     -47.0145      1.00000
     20     -47.0033      1.00000
     21     -46.9880      1.00000
     22     -46.9868      1.00000
     23     -46.9744      1.00000
     24     -46.8705      1.00000
     25     -46.8375      1.00000
     26     -46.8266      1.00000
     27     -46.8098      1.00000
     28     -46.8099      1.00000
     29     -46.7744      1.00000
     30     -46.7715      1.00000
     31     -46.7593      1.00000
     32     -46.7482      1.00000
     33     -46.7441      1.00000
     34     -46.7273      1.00000
     35     -46.6982      1.00000
     36     -46.6478      1.00000
     37     -24.6641      1.00000
     38     -24.5156      1.00000
     39     -24.4860      1.00000
     40     -24.4792      1.00000
     41     -24.4312      1.00000
     42     -24.4072      1.00000
     43     -24.3872      1.00000
     44     -24.3697      1.00000
     45     -24.3663      1.00000
     46     -24.3583      1.00000
     47     -24.3305      1.00000
     48     -24.2384      1.00000
     49     -22.8134      1.00000
     50     -22.7906      1.00000
     51     -22.7666      1.00000
     52     -22.7441      1.00000
     53     -22.7341      1.00000
     54     -22.7165      1.00000
     55     -22.7008      1.00000
     56     -22.6723      1.00000
     57     -22.6491      1.00000
     58     -22.6381      1.00000
     59     -22.6297      1.00000
     60     -22.5765      1.00000
     61     -22.3125      1.00000
     62     -22.0898      1.00000
     63     -22.0766      1.00000
     64     -22.0703      1.00000
     65     -22.0616      1.00000
     66     -22.0499      1.00000
     67     -22.0416      1.00000
     68     -22.0310      1.00000
     69     -22.0236      1.00000
     70     -22.0050      1.00000
     71     -21.9707      1.00000
     72     -21.9203      1.00000
     73     -19.0749      1.00000
     74     -18.4175      1.00000
     75     -18.3626      1.00000
     76     -18.3535      1.00000
     77     -18.3407      1.00000
     78     -18.3372      1.00000
     79     -18.3272      1.00000
     80     -16.0864      1.00000
     81     -16.0243      1.00000
     82     -16.0149      1.00000
     83     -15.9842      1.00000
     84     -15.9699      1.00000
     85     -15.9478      1.00000
     86     -15.8895      1.00000
     87     -15.8344      1.00000
     88     -15.8268      1.00000
     89     -15.8169      1.00000
     90     -15.8079      1.00000
     91     -15.7989      1.00000
     92     -13.1280      1.00000
     93     -13.0608      1.00000
     94     -13.0409      1.00000
     95     -12.9856      1.00000
     96     -12.9238      1.00000
     97     -12.8875      1.00000
     98     -12.8795      1.00000
     99     -12.8343      1.00000
    100     -12.8090      1.00000
    101     -12.7768      1.00000
    102     -12.7708      1.00000
    103     -12.7507      1.00000
    104     -12.0106      1.00000
    105     -11.9241      1.00000
    106     -11.9148      1.00000
    107     -11.8963      1.00000
    108     -11.8881      1.00000
    109     -11.8704      1.00000
    110     -11.2836      1.00000
    111     -11.2113      1.00000
    112     -11.1574      1.00000
    113     -11.0952      1.00000
    114     -10.9765      1.00000
    115     -10.9110      1.00000
    116     -10.4674      1.00000
    117     -10.4320      1.00000
    118     -10.4108      1.00000
    119     -10.3661      1.00000
    120     -10.3005      1.00000
    121     -10.2227      1.00000
    122     -10.1824      1.00000
    123     -10.0754      1.00000
    124     -10.0122      1.00000
    125      -9.9593      1.00000
    126      -9.9350      1.00000
    127      -9.9024      1.00000
    128      -9.8691      1.00000
    129      -9.7410      1.00000
    130      -9.7281      1.00000
    131      -9.6981      1.00000
    132      -9.6524      1.00000
    133      -9.5063      1.00000
    134      -9.4852      1.00000
    135      -9.3988      1.00000
    136      -9.3596      1.00000
    137      -9.3433      1.00000
    138      -9.2903      1.00000
    139      -9.2302      1.00000
    140      -9.1329      1.00000
    141      -9.0679      1.00000
    142      -9.0345      1.00000
    143      -9.0159      1.00000
    144      -9.0036      1.00000
    145      -8.9692      1.00000
    146      -8.8988      1.00000
    147      -8.8558      1.00000
    148      -8.8362      1.00000
    149      -8.7953      1.00000
    150      -8.7726      1.00000
    151      -8.7296      1.00000
    152      -8.6473      1.00000
    153      -8.6218      1.00000
    154      -8.5821      1.00000
    155      -8.5756      1.00000
    156      -8.5520      1.00000
    157      -8.4179      1.00000
    158      -8.3854      1.00000
    159      -8.3413      1.00000
    160      -8.2753      1.00000
    161      -8.2043      1.00000
    162      -8.1747      1.00000
    163      -8.1026      1.00000
    164      -7.8398      1.00000
    165      -7.8219      1.00000
    166      -7.7899      1.00000
    167      -7.7645      1.00000
    168      -7.7455      1.00000
    169      -7.7264      1.00000
    170      -7.6880      1.00000
    171      -7.6773      1.00000
    172      -7.6374      1.00000
    173      -7.6300      1.00000
    174      -7.6146      1.00000
    175      -7.5977      1.00000
    176      -7.5757      1.00000
    177      -7.5595      1.00000
    178      -7.5455      1.00000
    179      -7.5134      1.00000
    180      -7.4960      1.00000
    181      -7.4456      1.00000
    182      -7.1306      1.00000
    183      -7.0912      1.00000
    184      -7.0705      1.00000
    185      -7.0442      1.00000
    186      -7.0145      1.00000
    187      -6.9437      1.00000
    188      -6.6905      1.00000
    189      -6.6504      1.00000
    190      -6.6330      1.00000
    191      -6.5756      1.00000
    192      -6.5571      1.00000
    193      -6.5276      1.00000
    194      -6.2869      1.00000
    195      -6.2425      1.00000
    196      -6.1480      1.00000
    197      -6.1344      1.00000
    198      -6.0949      1.00000
    199      -6.0652      1.00000
    200      -6.0043      1.00000
    201      -5.9534      1.00000
    202      -5.8155      1.00000
    203      -5.7797      1.00000
    204      -5.7378      1.00000
    205      -5.6966      1.00000
    206      -5.6749      1.00000
    207      -5.6297      1.00000
    208      -5.5867      1.00000
    209      -5.5321      1.00000
    210      -5.5049      1.00000
    211      -5.4674      1.00000
    212      -5.4135      1.00000
    213      -5.3621      1.00000
    214      -5.3380      1.00000
    215      -5.3045      1.00000
    216      -5.2548      1.00000
    217      -5.2271      1.00000
    218      -5.2086      1.00000
    219      -5.1661      1.00000
    220      -5.1266      1.00000
    221      -5.1117      1.00000
    222      -5.0805      1.00000
    223      -5.0496      1.00000
    224      -5.0285      1.00000
    225      -4.9782      1.00000
    226      -4.9582      1.00000
    227      -4.9169      1.00000
    228      -4.8975      1.00000
    229      -4.8566      1.00000
    230      -4.8067      1.00000
    231      -4.7643      1.00000
    232      -4.6732      1.00000
    233      -4.6304      1.00000
    234      -4.5972      1.00000
    235      -4.5411      1.00000
    236      -4.5175      1.00000
    237      -4.4735      1.00000
    238      -4.4334      1.00000
    239      -4.3831      1.00000
    240      -4.3789      1.00000
    241      -4.3403      1.00000
    242      -4.2945      1.00000
    243      -4.2736      1.00000
    244      -4.2420      1.00000
    245      -4.2014      1.00000
    246      -4.1670      1.00000
    247      -4.0836      1.00000
    248      -4.0049      1.00000
    249      -3.9477      1.00000
    250      -3.9077      1.00000
    251      -3.8171      1.00000
    252      -3.7996      1.00000
    253      -3.7682      1.00000
    254      -3.7386      1.00000
    255      -3.7205      1.00000
    256      -3.6710      1.00000
    257      -3.6262      1.00000
    258      -3.6119      1.00000
    259      -3.5521      1.00000
    260      -3.5439      1.00000
    261      -3.4965      1.00000
    262      -3.3962      1.00000
    263      -3.3520      1.00000
    264      -3.3218      1.00000
    265      -3.2920      1.00000
    266      -3.2462      1.00000
    267      -3.1096      1.00000
    268      -3.0529      1.00000
    269      -3.0427      1.00000
    270      -3.0165      1.00000
    271      -2.9963      1.00000
    272      -2.9521      1.00000
    273      -2.9083      1.00000
    274      -2.8854      1.00000
    275      -2.8605      1.00000
    276      -2.8288      1.00000
    277      -2.7930      1.00000
    278      -2.7573      1.00000
    279      -2.6470      1.00000
    280      -2.5967      1.00000
    281      -2.5732      1.00000
    282      -2.5386      1.00000
    283      -2.5055      1.00000
    284      -2.0426      1.00000
    285      -1.9187      1.00000
    286      -1.8268      1.00000
    287      -1.7805      1.00000
    288      -1.7321      1.00000
    289      -1.7222      1.00000
    290      -1.6584      1.00000
    291      -1.4549      0.00000
    292      -0.1407      0.00000
    293       0.1195      0.00000
    294       0.1428      0.00000
    295       0.1835      0.00000
    296       0.2081      0.00000
    297       0.2402      0.00000
    298       0.2490      0.00000
    299       0.2712      0.00000
    300       0.2927      0.00000
    301       0.3396      0.00000
    302       0.3611      0.00000
    303       0.3885      0.00000
    304       0.4082      0.00000
    305       0.4979      0.00000
    306       0.5422      0.00000
    307       0.6082      0.00000
    308       0.6201      0.00000
    309       0.6669      0.00000
    310       0.6919      0.00000
    311       0.7388      0.00000
    312       0.7556      0.00000
    313       0.7826      0.00000
    314       0.8125      0.00000
    315       0.8465      0.00000
    316       0.8670      0.00000
    317       0.8832      0.00000
    318       0.9259      0.00000
    319       0.9340      0.00000
    320       0.9736      0.00000
    321       1.0181      0.00000
    322       1.0368      0.00000
    323       1.0474      0.00000
    324       1.0703      0.00000
    325       1.0789      0.00000
    326       1.0990      0.00000
    327       1.1176      0.00000
    328       1.1697      0.00000
    329       1.6948      0.00000
    330       1.7601      0.00000
    331       1.7912      0.00000
    332       1.8615      0.00000
    333       1.9027      0.00000
    334       1.9450      0.00000
    335       1.9906      0.00000
    336       2.0264      0.00000
    337       2.1389      0.00000
    338       2.1884      0.00000
    339       2.2770      0.00000
    340       2.3888      0.00000
    341       2.4281      0.00000
    342       2.5115      0.00000
    343       2.5420      0.00000
    344       2.6193      0.00000
    345       2.6617      0.00000
    346       2.7165      0.00000
    347       2.8833      0.00000
    348       2.9603      0.00000
    349       3.0619      0.00000
    350       3.2491      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2220      1.00000
      2     -51.9359      1.00000
      3     -51.8965      1.00000
      4     -51.7827      1.00000
      5     -51.7515      1.00000
      6     -51.7456      1.00000
      7     -51.7220      1.00000
      8     -51.7134      1.00000
      9     -51.6098      1.00000
     10     -51.5707      1.00000
     11     -51.5640      1.00000
     12     -51.5571      1.00000
     13     -51.5357      1.00000
     14     -51.5320      1.00000
     15     -51.5285      1.00000
     16     -51.5198      1.00000
     17     -51.4899      1.00000
     18     -51.4863      1.00000
     19     -47.0145      1.00000
     20     -47.0033      1.00000
     21     -46.9880      1.00000
     22     -46.9868      1.00000
     23     -46.9744      1.00000
     24     -46.8705      1.00000
     25     -46.8375      1.00000
     26     -46.8266      1.00000
     27     -46.8098      1.00000
     28     -46.8099      1.00000
     29     -46.7744      1.00000
     30     -46.7715      1.00000
     31     -46.7593      1.00000
     32     -46.7482      1.00000
     33     -46.7441      1.00000
     34     -46.7273      1.00000
     35     -46.6982      1.00000
     36     -46.6478      1.00000
     37     -24.6641      1.00000
     38     -24.5157      1.00000
     39     -24.4848      1.00000
     40     -24.4805      1.00000
     41     -24.4311      1.00000
     42     -24.4073      1.00000
     43     -24.3870      1.00000
     44     -24.3701      1.00000
     45     -24.3659      1.00000
     46     -24.3584      1.00000
     47     -24.3305      1.00000
     48     -24.2384      1.00000
     49     -22.8132      1.00000
     50     -22.7906      1.00000
     51     -22.7679      1.00000
     52     -22.7452      1.00000
     53     -22.7308      1.00000
     54     -22.7148      1.00000
     55     -22.7046      1.00000
     56     -22.6657      1.00000
     57     -22.6579      1.00000
     58     -22.6371      1.00000
     59     -22.6278      1.00000
     60     -22.5763      1.00000
     61     -22.3125      1.00000
     62     -22.0902      1.00000
     63     -22.0744      1.00000
     64     -22.0723      1.00000
     65     -22.0615      1.00000
     66     -22.0502      1.00000
     67     -22.0414      1.00000
     68     -22.0307      1.00000
     69     -22.0237      1.00000
     70     -22.0051      1.00000
     71     -21.9707      1.00000
     72     -21.9203      1.00000
     73     -19.0749      1.00000
     74     -18.4176      1.00000
     75     -18.3643      1.00000
     76     -18.3500      1.00000
     77     -18.3409      1.00000
     78     -18.3380      1.00000
     79     -18.3279      1.00000
     80     -16.0890      1.00000
     81     -16.0307      1.00000
     82     -15.9919      1.00000
     83     -15.9872      1.00000
     84     -15.9792      1.00000
     85     -15.9497      1.00000
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    321       1.0148      0.00000
    322       1.0289      0.00000
    323       1.0467      0.00000
    324       1.0710      0.00000
    325       1.0789      0.00000
    326       1.1062      0.00000
    327       1.1229      0.00000
    328       1.1702      0.00000
    329       1.6714      0.00000
    330       1.7289      0.00000
    331       1.7716      0.00000
    332       1.8241      0.00000
    333       1.9457      0.00000
    334       1.9767      0.00000
    335       2.0086      0.00000
    336       2.0754      0.00000
    337       2.1197      0.00000
    338       2.1786      0.00000
    339       2.2730      0.00000
    340       2.3775      0.00000
    341       2.4064      0.00000
    342       2.4813      0.00000
    343       2.5589      0.00000
    344       2.5870      0.00000
    345       2.6496      0.00000
    346       2.7953      0.00000
    347       2.8373      0.00000
    348       3.0010      0.00000
    349       3.0485      0.00000
    350       3.1257      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2220      1.00000
      2     -51.9359      1.00000
      3     -51.8965      1.00000
      4     -51.7827      1.00000
      5     -51.7515      1.00000
      6     -51.7456      1.00000
      7     -51.7220      1.00000
      8     -51.7134      1.00000
      9     -51.6098      1.00000
     10     -51.5707      1.00000
     11     -51.5640      1.00000
     12     -51.5571      1.00000
     13     -51.5357      1.00000
     14     -51.5320      1.00000
     15     -51.5285      1.00000
     16     -51.5198      1.00000
     17     -51.4899      1.00000
     18     -51.4863      1.00000
     19     -47.0145      1.00000
     20     -47.0033      1.00000
     21     -46.9880      1.00000
     22     -46.9868      1.00000
     23     -46.9744      1.00000
     24     -46.8705      1.00000
     25     -46.8375      1.00000
     26     -46.8266      1.00000
     27     -46.8098      1.00000
     28     -46.8099      1.00000
     29     -46.7744      1.00000
     30     -46.7715      1.00000
     31     -46.7593      1.00000
     32     -46.7482      1.00000
     33     -46.7441      1.00000
     34     -46.7273      1.00000
     35     -46.6982      1.00000
     36     -46.6478      1.00000
     37     -24.6641      1.00000
     38     -24.5156      1.00000
     39     -24.4848      1.00000
     40     -24.4805      1.00000
     41     -24.4309      1.00000
     42     -24.4072      1.00000
     43     -24.3873      1.00000
     44     -24.3696      1.00000
     45     -24.3663      1.00000
     46     -24.3586      1.00000
     47     -24.3303      1.00000
     48     -24.2384      1.00000
     49     -22.8135      1.00000
     50     -22.7923      1.00000
     51     -22.7679      1.00000
     52     -22.7419      1.00000
     53     -22.7283      1.00000
     54     -22.7143      1.00000
     55     -22.7050      1.00000
     56     -22.6731      1.00000
     57     -22.6539      1.00000
     58     -22.6397      1.00000
     59     -22.6276      1.00000
     60     -22.5743      1.00000
     61     -22.3125      1.00000
     62     -22.0899      1.00000
     63     -22.0763      1.00000
     64     -22.0708      1.00000
     65     -22.0616      1.00000
     66     -22.0499      1.00000
     67     -22.0413      1.00000
     68     -22.0308      1.00000
     69     -22.0238      1.00000
     70     -22.0050      1.00000
     71     -21.9707      1.00000
     72     -21.9203      1.00000
     73     -19.0749      1.00000
     74     -18.4189      1.00000
     75     -18.3627      1.00000
     76     -18.3533      1.00000
     77     -18.3436      1.00000
     78     -18.3315      1.00000
     79     -18.3286      1.00000
     80     -16.0979      1.00000
     81     -16.0257      1.00000
     82     -16.0100      1.00000
     83     -15.9800      1.00000
     84     -15.9642      1.00000
     85     -15.9514      1.00000
     86     -15.8882      1.00000
     87     -15.8329      1.00000
     88     -15.8266      1.00000
     89     -15.8167      1.00000
     90     -15.8079      1.00000
     91     -15.7993      1.00000
     92     -13.1698      1.00000
     93     -13.0815      1.00000
     94     -13.0532      1.00000
     95     -12.9524      1.00000
     96     -12.9248      1.00000
     97     -12.8862      1.00000
     98     -12.8505      1.00000
     99     -12.8066      1.00000
    100     -12.7962      1.00000
    101     -12.7873      1.00000
    102     -12.7697      1.00000
    103     -12.7503      1.00000
    104     -12.0099      1.00000
    105     -11.9240      1.00000
    106     -11.9145      1.00000
    107     -11.8980      1.00000
    108     -11.8796      1.00000
    109     -11.8674      1.00000
    110     -11.3860      1.00000
    111     -11.2634      1.00000
    112     -11.1552      1.00000
    113     -11.0091      1.00000
    114     -10.9785      1.00000
    115     -10.9001      1.00000
    116     -10.4746      1.00000
    117     -10.4407      1.00000
    118     -10.3809      1.00000
    119     -10.2958      1.00000
    120     -10.2588      1.00000
    121     -10.2167      1.00000
    122     -10.1559      1.00000
    123     -10.0683      1.00000
    124     -10.0443      1.00000
    125     -10.0051      1.00000
    126      -9.9781      1.00000
    127      -9.8815      1.00000
    128      -9.8646      1.00000
    129      -9.8424      1.00000
    130      -9.7777      1.00000
    131      -9.6608      1.00000
    132      -9.5696      1.00000
    133      -9.5211      1.00000
    134      -9.4585      1.00000
    135      -9.4118      1.00000
    136      -9.3552      1.00000
    137      -9.3451      1.00000
    138      -9.3048      1.00000
    139      -9.2334      1.00000
    140      -9.1694      1.00000
    141      -9.0738      1.00000
    142      -9.0556      1.00000
    143      -9.0130      1.00000
    144      -8.9825      1.00000
    145      -8.9549      1.00000
    146      -8.8811      1.00000
    147      -8.8613      1.00000
    148      -8.8154      1.00000
    149      -8.8076      1.00000
    150      -8.7604      1.00000
    151      -8.7198      1.00000
    152      -8.6509      1.00000
    153      -8.6318      1.00000
    154      -8.5984      1.00000
    155      -8.5791      1.00000
    156      -8.4735      1.00000
    157      -8.4427      1.00000
    158      -8.4099      1.00000
    159      -8.3747      1.00000
    160      -8.2563      1.00000
    161      -8.2275      1.00000
    162      -8.1531      1.00000
    163      -8.0810      1.00000
    164      -7.8765      1.00000
    165      -7.8391      1.00000
    166      -7.7842      1.00000
    167      -7.7540      1.00000
    168      -7.7470      1.00000
    169      -7.7210      1.00000
    170      -7.7166      1.00000
    171      -7.6776      1.00000
    172      -7.6533      1.00000
    173      -7.6194      1.00000
    174      -7.6057      1.00000
    175      -7.5936      1.00000
    176      -7.5842      1.00000
    177      -7.5561      1.00000
    178      -7.5166      1.00000
    179      -7.4924      1.00000
    180      -7.4668      1.00000
    181      -7.4518      1.00000
    182      -7.1617      1.00000
    183      -7.1201      1.00000
    184      -7.0715      1.00000
    185      -7.0066      1.00000
    186      -6.9913      1.00000
    187      -6.9604      1.00000
    188      -6.6940      1.00000
    189      -6.6541      1.00000
    190      -6.6289      1.00000
    191      -6.5848      1.00000
    192      -6.5486      1.00000
    193      -6.5275      1.00000
    194      -6.2851      1.00000
    195      -6.2411      1.00000
    196      -6.1821      1.00000
    197      -6.1240      1.00000
    198      -6.0947      1.00000
    199      -6.0577      1.00000
    200      -5.9833      1.00000
    201      -5.9446      1.00000
    202      -5.8643      1.00000
    203      -5.7646      1.00000
    204      -5.7542      1.00000
    205      -5.7083      1.00000
    206      -5.6650      1.00000
    207      -5.6184      1.00000
    208      -5.5960      1.00000
    209      -5.5489      1.00000
    210      -5.5123      1.00000
    211      -5.4592      1.00000
    212      -5.3832      1.00000
    213      -5.3688      1.00000
    214      -5.3258      1.00000
    215      -5.2975      1.00000
    216      -5.2694      1.00000
    217      -5.2310      1.00000
    218      -5.2102      1.00000
    219      -5.1510      1.00000
    220      -5.1216      1.00000
    221      -5.1097      1.00000
    222      -5.0832      1.00000
    223      -5.0498      1.00000
    224      -5.0208      1.00000
    225      -4.9776      1.00000
    226      -4.9400      1.00000
    227      -4.9211      1.00000
    228      -4.8986      1.00000
    229      -4.8608      1.00000
    230      -4.8139      1.00000
    231      -4.7733      1.00000
    232      -4.6691      1.00000
    233      -4.6224      1.00000
    234      -4.6017      1.00000
    235      -4.5488      1.00000
    236      -4.5293      1.00000
    237      -4.4713      1.00000
    238      -4.4531      1.00000
    239      -4.3636      1.00000
    240      -4.3524      1.00000
    241      -4.3328      1.00000
    242      -4.2853      1.00000
    243      -4.2694      1.00000
    244      -4.2485      1.00000
    245      -4.2070      1.00000
    246      -4.1861      1.00000
    247      -4.0634      1.00000
    248      -4.0181      1.00000
    249      -3.9694      1.00000
    250      -3.9051      1.00000
    251      -3.8102      1.00000
    252      -3.7803      1.00000
    253      -3.7726      1.00000
    254      -3.7414      1.00000
    255      -3.7351      1.00000
    256      -3.6781      1.00000
    257      -3.6364      1.00000
    258      -3.6043      1.00000
    259      -3.5541      1.00000
    260      -3.5381      1.00000
    261      -3.5005      1.00000
    262      -3.3909      1.00000
    263      -3.3474      1.00000
    264      -3.3092      1.00000
    265      -3.2990      1.00000
    266      -3.2464      1.00000
    267      -3.1057      1.00000
    268      -3.0756      1.00000
    269      -3.0415      1.00000
    270      -3.0184      1.00000
    271      -2.9939      1.00000
    272      -2.9344      1.00000
    273      -2.9187      1.00000
    274      -2.8878      1.00000
    275      -2.8687      1.00000
    276      -2.8014      1.00000
    277      -2.7994      1.00000
    278      -2.7557      1.00000
    279      -2.6537      1.00000
    280      -2.6017      1.00000
    281      -2.5713      1.00000
    282      -2.5400      1.00000
    283      -2.5055      1.00000
    284      -2.0444      1.00000
    285      -1.9159      1.00000
    286      -1.8377      1.00000
    287      -1.7759      1.00000
    288      -1.7408      1.00000
    289      -1.7211      1.00000
    290      -1.6560      1.00000
    291      -1.4375      0.00000
    292      -0.1400      0.00000
    293       0.0958      0.00000
    294       0.1565      0.00000
    295       0.1737      0.00000
    296       0.2209      0.00000
    297       0.2292      0.00000
    298       0.2542      0.00000
    299       0.2739      0.00000
    300       0.2930      0.00000
    301       0.3077      0.00000
    302       0.3666      0.00000
    303       0.4276      0.00000
    304       0.4412      0.00000
    305       0.4828      0.00000
    306       0.5310      0.00000
    307       0.5981      0.00000
    308       0.6152      0.00000
    309       0.6497      0.00000
    310       0.6919      0.00000
    311       0.7167      0.00000
    312       0.7518      0.00000
    313       0.7970      0.00000
    314       0.8252      0.00000
    315       0.8392      0.00000
    316       0.8837      0.00000
    317       0.9008      0.00000
    318       0.9320      0.00000
    319       0.9382      0.00000
    320       0.9674      0.00000
    321       1.0101      0.00000
    322       1.0308      0.00000
    323       1.0495      0.00000
    324       1.0679      0.00000
    325       1.0809      0.00000
    326       1.1033      0.00000
    327       1.1263      0.00000
    328       1.1700      0.00000
    329       1.6697      0.00000
    330       1.7297      0.00000
    331       1.7904      0.00000
    332       1.8054      0.00000
    333       1.9442      0.00000
    334       1.9872      0.00000
    335       2.0058      0.00000
    336       2.0768      0.00000
    337       2.1349      0.00000
    338       2.1605      0.00000
    339       2.2823      0.00000
    340       2.3748      0.00000
    341       2.4141      0.00000
    342       2.4774      0.00000
    343       2.5675      0.00000
    344       2.6055      0.00000
    345       2.6552      0.00000
    346       2.7785      0.00000
    347       2.8349      0.00000
    348       2.9962      0.00000
    349       3.0833      0.00000
    350       3.2677      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7574      1.00000
      2     -51.7443      1.00000
      3     -51.7268      1.00000
      4     -51.7264      1.00000
      5     -51.7157      1.00000
      6     -51.6022      1.00000
      7     -51.5720      1.00000
      8     -51.5542      1.00000
      9     -51.5413      1.00000
     10     -51.5378      1.00000
     11     -51.5277      1.00000
     12     -51.5095      1.00000
     13     -51.5048      1.00000
     14     -51.4987      1.00000
     15     -51.4890      1.00000
     16     -51.4747      1.00000
     17     -51.4131      1.00000
     18     -51.3783      1.00000
     19     -49.8417      1.00000
     20     -48.8265      1.00000
     21     -48.6547      1.00000
     22     -47.0510      1.00000
     23     -47.0161      1.00000
     24     -47.0117      1.00000
     25     -46.9827      1.00000
     26     -46.9820      1.00000
     27     -46.9059      1.00000
     28     -46.8488      1.00000
     29     -46.8427      1.00000
     30     -46.8369      1.00000
     31     -46.8216      1.00000
     32     -46.8061      1.00000
     33     -46.7929      1.00000
     34     -46.7760      1.00000
     35     -46.7564      1.00000
     36     -46.7427      1.00000
     37     -24.6705      1.00000
     38     -24.5140      1.00000
     39     -24.4855      1.00000
     40     -24.4780      1.00000
     41     -24.4279      1.00000
     42     -24.4181      1.00000
     43     -24.3919      1.00000
     44     -24.3744      1.00000
     45     -24.3701      1.00000
     46     -24.3581      1.00000
     47     -24.3484      1.00000
     48     -24.2638      1.00000
     49     -22.8165      1.00000
     50     -22.8036      1.00000
     51     -22.7667      1.00000
     52     -22.7473      1.00000
     53     -22.7407      1.00000
     54     -22.7254      1.00000
     55     -22.6975      1.00000
     56     -22.6714      1.00000
     57     -22.6469      1.00000
     58     -22.6396      1.00000
     59     -22.6324      1.00000
     60     -22.5915      1.00000
     61     -22.3256      1.00000
     62     -22.0802      1.00000
     63     -22.0738      1.00000
     64     -22.0650      1.00000
     65     -22.0612      1.00000
     66     -22.0568      1.00000
     67     -22.0538      1.00000
     68     -22.0387      1.00000
     69     -22.0353      1.00000
     70     -22.0110      1.00000
     71     -21.9970      1.00000
     72     -21.9336      1.00000
     73     -18.7791      1.00000
     74     -18.4190      1.00000
     75     -18.3632      1.00000
     76     -18.3557      1.00000
     77     -18.3430      1.00000
     78     -18.3405      1.00000
     79     -18.3285      1.00000
     80     -16.0902      1.00000
     81     -16.0278      1.00000
     82     -16.0173      1.00000
     83     -15.9881      1.00000
     84     -15.9735      1.00000
     85     -15.9483      1.00000
     86     -15.8908      1.00000
     87     -15.8353      1.00000
     88     -15.8288      1.00000
     89     -15.8199      1.00000
     90     -15.8112      1.00000
     91     -15.8061      1.00000
     92     -13.1316      1.00000
     93     -13.0678      1.00000
     94     -13.0426      1.00000
     95     -12.9877      1.00000
     96     -12.9295      1.00000
     97     -12.8936      1.00000
     98     -12.8798      1.00000
     99     -12.8373      1.00000
    100     -12.8112      1.00000
    101     -12.7809      1.00000
    102     -12.7745      1.00000
    103     -12.7558      1.00000
    104     -12.0103      1.00000
    105     -11.9202      1.00000
    106     -11.9148      1.00000
    107     -11.8995      1.00000
    108     -11.8941      1.00000
    109     -11.8767      1.00000
    110     -11.2854      1.00000
    111     -11.2214      1.00000
    112     -11.1569      1.00000
    113     -11.1003      1.00000
    114     -10.9849      1.00000
    115     -10.9264      1.00000
    116     -10.4716      1.00000
    117     -10.4345      1.00000
    118     -10.4017      1.00000
    119     -10.3786      1.00000
    120     -10.3087      1.00000
    121     -10.2180      1.00000
    122     -10.1889      1.00000
    123     -10.0701      1.00000
    124     -10.0167      1.00000
    125      -9.9652      1.00000
    126      -9.9404      1.00000
    127      -9.9051      1.00000
    128      -9.8779      1.00000
    129      -9.7513      1.00000
    130      -9.7372      1.00000
    131      -9.7072      1.00000
    132      -9.6605      1.00000
    133      -9.5206      1.00000
    134      -9.4989      1.00000
    135      -9.3697      1.00000
    136      -9.3519      1.00000
    137      -9.3364      1.00000
    138      -9.3127      1.00000
    139      -9.2841      1.00000
    140      -9.1380      1.00000
    141      -9.0542      1.00000
    142      -9.0381      1.00000
    143      -9.0196      1.00000
    144      -9.0107      1.00000
    145      -8.9926      1.00000
    146      -8.9040      1.00000
    147      -8.8585      1.00000
    148      -8.8294      1.00000
    149      -8.7998      1.00000
    150      -8.7782      1.00000
    151      -8.7227      1.00000
    152      -8.6447      1.00000
    153      -8.6198      1.00000
    154      -8.5851      1.00000
    155      -8.5791      1.00000
    156      -8.5626      1.00000
    157      -8.4256      1.00000
    158      -8.3831      1.00000
    159      -8.3607      1.00000
    160      -8.2810      1.00000
    161      -8.2114      1.00000
    162      -8.1698      1.00000
    163      -8.1254      1.00000
    164      -7.8483      1.00000
    165      -7.8275      1.00000
    166      -7.7892      1.00000
    167      -7.7637      1.00000
    168      -7.7499      1.00000
    169      -7.7283      1.00000
    170      -7.7042      1.00000
    171      -7.6756      1.00000
    172      -7.6570      1.00000
    173      -7.6231      1.00000
    174      -7.6147      1.00000
    175      -7.6045      1.00000
    176      -7.5788      1.00000
    177      -7.5644      1.00000
    178      -7.5391      1.00000
    179      -7.5175      1.00000
    180      -7.5066      1.00000
    181      -7.4539      1.00000
    182      -7.1429      1.00000
    183      -7.0880      1.00000
    184      -7.0628      1.00000
    185      -7.0455      1.00000
    186      -7.0165      1.00000
    187      -6.9453      1.00000
    188      -6.6836      1.00000
    189      -6.6543      1.00000
    190      -6.6345      1.00000
    191      -6.5736      1.00000
    192      -6.5578      1.00000
    193      -6.5289      1.00000
    194      -6.2312      1.00000
    195      -6.1935      1.00000
    196      -6.1371      1.00000
    197      -6.1227      1.00000
    198      -6.1011      1.00000
    199      -6.0572      1.00000
    200      -5.8765      1.00000
    201      -5.8009      1.00000
    202      -5.7762      1.00000
    203      -5.7510      1.00000
    204      -5.7227      1.00000
    205      -5.6663      1.00000
    206      -5.6019      1.00000
    207      -5.5664      1.00000
    208      -5.5501      1.00000
    209      -5.5365      1.00000
    210      -5.4519      1.00000
    211      -5.4046      1.00000
    212      -5.3439      1.00000
    213      -5.3095      1.00000
    214      -5.2847      1.00000
    215      -5.2674      1.00000
    216      -5.2419      1.00000
    217      -5.2161      1.00000
    218      -5.2058      1.00000
    219      -5.1656      1.00000
    220      -5.1351      1.00000
    221      -5.0784      1.00000
    222      -5.0670      1.00000
    223      -5.0463      1.00000
    224      -5.0203      1.00000
    225      -4.9654      1.00000
    226      -4.9190      1.00000
    227      -4.9006      1.00000
    228      -4.8643      1.00000
    229      -4.8443      1.00000
    230      -4.7932      1.00000
    231      -4.7738      1.00000
    232      -4.6843      1.00000
    233      -4.6077      1.00000
    234      -4.5735      1.00000
    235      -4.5432      1.00000
    236      -4.5022      1.00000
    237      -4.4470      1.00000
    238      -4.4335      1.00000
    239      -4.3891      1.00000
    240      -4.3717      1.00000
    241      -4.3324      1.00000
    242      -4.3020      1.00000
    243      -4.2420      1.00000
    244      -4.2112      1.00000
    245      -4.1766      1.00000
    246      -4.1175      1.00000
    247      -4.0354      1.00000
    248      -3.9835      1.00000
    249      -3.9405      1.00000
    250      -3.8841      1.00000
    251      -3.8275      1.00000
    252      -3.7894      1.00000
    253      -3.7602      1.00000
    254      -3.7401      1.00000
    255      -3.6928      1.00000
    256      -3.6559      1.00000
    257      -3.6437      1.00000
    258      -3.6219      1.00000
    259      -3.5756      1.00000
    260      -3.5546      1.00000
    261      -3.5216      1.00000
    262      -3.4486      1.00000
    263      -3.4125      1.00000
    264      -3.3701      1.00000
    265      -3.3311      1.00000
    266      -3.2876      1.00000
    267      -3.2742      1.00000
    268      -3.2220      1.00000
    269      -3.0815      1.00000
    270      -3.0316      1.00000
    271      -3.0153      1.00000
    272      -2.9932      1.00000
    273      -2.9393      1.00000
    274      -2.9091      1.00000
    275      -2.8971      1.00000
    276      -2.8683      1.00000
    277      -2.8356      1.00000
    278      -2.8154      1.00000
    279      -2.7823      1.00000
    280      -2.7389      1.00000
    281      -2.6397      1.00000
    282      -2.6047      1.00000
    283      -2.5645      1.00000
    284      -2.5457      1.00000
    285      -2.4989      1.00000
    286      -2.4249      1.00000
    287      -1.8261      1.00000
    288      -1.7931      1.00000
    289      -1.7385      1.00000
    290      -1.7043      1.00000
    291      -1.6427      1.00000
    292      -1.5264      1.00000
    293      -0.5940      0.00000
    294      -0.1400      0.00000
    295      -0.0058      0.00000
    296       0.1229      0.00000
    297       0.1582      0.00000
    298       0.1797      0.00000
    299       0.2070      0.00000
    300       0.2350      0.00000
    301       0.2691      0.00000
    302       0.2760      0.00000
    303       0.3092      0.00000
    304       0.3213      0.00000
    305       0.3806      0.00000
    306       0.4039      0.00000
    307       0.4406      0.00000
    308       0.5183      0.00000
    309       0.5532      0.00000
    310       0.5882      0.00000
    311       0.6533      0.00000
    312       0.6757      0.00000
    313       0.7037      0.00000
    314       0.7264      0.00000
    315       0.7857      0.00000
    316       0.7982      0.00000
    317       0.8239      0.00000
    318       0.8524      0.00000
    319       0.9060      0.00000
    320       0.9108      0.00000
    321       0.9463      0.00000
    322       0.9603      0.00000
    323       0.9935      0.00000
    324       1.0193      0.00000
    325       1.0338      0.00000
    326       1.0674      0.00000
    327       1.0800      0.00000
    328       1.1300      0.00000
    329       1.4178      0.00000
    330       1.6573      0.00000
    331       1.7466      0.00000
    332       1.8079      0.00000
    333       1.8535      0.00000
    334       1.8644      0.00000
    335       1.9398      0.00000
    336       1.9825      0.00000
    337       2.0888      0.00000
    338       2.1099      0.00000
    339       2.1816      0.00000
    340       2.3108      0.00000
    341       2.3624      0.00000
    342       2.4255      0.00000
    343       2.4454      0.00000
    344       2.5111      0.00000
    345       2.5949      0.00000
    346       2.6145      0.00000
    347       2.7504      0.00000
    348       2.9546      0.00000
    349       3.0135      0.00000
    350       3.1520      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7574      1.00000
      2     -51.7443      1.00000
      3     -51.7268      1.00000
      4     -51.7264      1.00000
      5     -51.7157      1.00000
      6     -51.6022      1.00000
      7     -51.5720      1.00000
      8     -51.5542      1.00000
      9     -51.5413      1.00000
     10     -51.5378      1.00000
     11     -51.5277      1.00000
     12     -51.5095      1.00000
     13     -51.5048      1.00000
     14     -51.4987      1.00000
     15     -51.4890      1.00000
     16     -51.4747      1.00000
     17     -51.4131      1.00000
     18     -51.3783      1.00000
     19     -49.8417      1.00000
     20     -48.8265      1.00000
     21     -48.6547      1.00000
     22     -47.0510      1.00000
     23     -47.0160      1.00000
     24     -47.0117      1.00000
     25     -46.9827      1.00000
     26     -46.9820      1.00000
     27     -46.9059      1.00000
     28     -46.8488      1.00000
     29     -46.8427      1.00000
     30     -46.8369      1.00000
     31     -46.8216      1.00000
     32     -46.8061      1.00000
     33     -46.7929      1.00000
     34     -46.7760      1.00000
     35     -46.7564      1.00000
     36     -46.7427      1.00000
     37     -24.6705      1.00000
     38     -24.5141      1.00000
     39     -24.4847      1.00000
     40     -24.4787      1.00000
     41     -24.4278      1.00000
     42     -24.4183      1.00000
     43     -24.3916      1.00000
     44     -24.3744      1.00000
     45     -24.3702      1.00000
     46     -24.3581      1.00000
     47     -24.3483      1.00000
     48     -24.2638      1.00000
     49     -22.8165      1.00000
     50     -22.8033      1.00000
     51     -22.7687      1.00000
     52     -22.7481      1.00000
     53     -22.7379      1.00000
     54     -22.7243      1.00000
     55     -22.6998      1.00000
     56     -22.6654      1.00000
     57     -22.6565      1.00000
     58     -22.6373      1.00000
     59     -22.6305      1.00000
     60     -22.5913      1.00000
     61     -22.3256      1.00000
     62     -22.0802      1.00000
     63     -22.0742      1.00000
     64     -22.0650      1.00000
     65     -22.0607      1.00000
     66     -22.0566      1.00000
     67     -22.0531      1.00000
     68     -22.0416      1.00000
     69     -22.0332      1.00000
     70     -22.0114      1.00000
     71     -21.9968      1.00000
     72     -21.9336      1.00000
     73     -18.7791      1.00000
     74     -18.4192      1.00000
     75     -18.3653      1.00000
     76     -18.3516      1.00000
     77     -18.3434      1.00000
     78     -18.3413      1.00000
     79     -18.3292      1.00000
     80     -16.0928      1.00000
     81     -16.0336      1.00000
     82     -15.9955      1.00000
     83     -15.9911      1.00000
     84     -15.9820      1.00000
     85     -15.9504      1.00000
     86     -15.8910      1.00000
     87     -15.8387      1.00000
     88     -15.8238      1.00000
     89     -15.8179      1.00000
     90     -15.8137      1.00000
     91     -15.8069      1.00000
     92     -13.1486      1.00000
     93     -13.0605      1.00000
     94     -12.9998      1.00000
     95     -12.9794      1.00000
     96     -12.9633      1.00000
     97     -12.9146      1.00000
     98     -12.8772      1.00000
     99     -12.8358      1.00000
    100     -12.8057      1.00000
    101     -12.7848      1.00000
    102     -12.7647      1.00000
    103     -12.7579      1.00000
    104     -12.0103      1.00000
    105     -11.9223      1.00000
    106     -11.9095      1.00000
    107     -11.9036      1.00000
    108     -11.8967      1.00000
    109     -11.8721      1.00000
    110     -11.3339      1.00000
    111     -11.1697      1.00000
    112     -11.1085      1.00000
    113     -11.0962      1.00000
    114     -11.0563      1.00000
    115     -10.9098      1.00000
    116     -10.4789      1.00000
    117     -10.4089      1.00000
    118     -10.3875      1.00000
    119     -10.3673      1.00000
    120     -10.3408      1.00000
    121     -10.2773      1.00000
    122     -10.1638      1.00000
    123     -10.0393      1.00000
    124     -10.0073      1.00000
    125      -9.9897      1.00000
    126      -9.9829      1.00000
    127      -9.8949      1.00000
    128      -9.8276      1.00000
    129      -9.7960      1.00000
    130      -9.7262      1.00000
    131      -9.6658      1.00000
    132      -9.6254      1.00000
    133      -9.5813      1.00000
    134      -9.4900      1.00000
    135      -9.3675      1.00000
    136      -9.3592      1.00000
    137      -9.3408      1.00000
    138      -9.3109      1.00000
    139      -9.2852      1.00000
    140      -9.1154      1.00000
    141      -9.0810      1.00000
    142      -9.0496      1.00000
    143      -9.0379      1.00000
    144      -8.9934      1.00000
    145      -8.9771      1.00000
    146      -8.9034      1.00000
    147      -8.8459      1.00000
    148      -8.8270      1.00000
    149      -8.7931      1.00000
    150      -8.7867      1.00000
    151      -8.7337      1.00000
    152      -8.6486      1.00000
    153      -8.6149      1.00000
    154      -8.5924      1.00000
    155      -8.5764      1.00000
    156      -8.4999      1.00000
    157      -8.4627      1.00000
    158      -8.4486      1.00000
    159      -8.3084      1.00000
    160      -8.2582      1.00000
    161      -8.2317      1.00000
    162      -8.2016      1.00000
    163      -8.1025      1.00000
    164      -7.8841      1.00000
    165      -7.8061      1.00000
    166      -7.7827      1.00000
    167      -7.7699      1.00000
    168      -7.7573      1.00000
    169      -7.7344      1.00000
    170      -7.7015      1.00000
    171      -7.6765      1.00000
    172      -7.6244      1.00000
    173      -7.6115      1.00000
    174      -7.6043      1.00000
    175      -7.5885      1.00000
    176      -7.5830      1.00000
    177      -7.5686      1.00000
    178      -7.5429      1.00000
    179      -7.5283      1.00000
    180      -7.5051      1.00000
    181      -7.4762      1.00000
    182      -7.1519      1.00000
    183      -7.0892      1.00000
    184      -7.0613      1.00000
    185      -7.0413      1.00000
    186      -7.0025      1.00000
    187      -6.9551      1.00000
    188      -6.6835      1.00000
    189      -6.6597      1.00000
    190      -6.6298      1.00000
    191      -6.5636      1.00000
    192      -6.5489      1.00000
    193      -6.5468      1.00000
    194      -6.2320      1.00000
    195      -6.1802      1.00000
    196      -6.1457      1.00000
    197      -6.1372      1.00000
    198      -6.0900      1.00000
    199      -6.0619      1.00000
    200      -5.8625      1.00000
    201      -5.8193      1.00000
    202      -5.7791      1.00000
    203      -5.7425      1.00000
    204      -5.7112      1.00000
    205      -5.6882      1.00000
    206      -5.6528      1.00000
    207      -5.5487      1.00000
    208      -5.4997      1.00000
    209      -5.4833      1.00000
    210      -5.4494      1.00000
    211      -5.4374      1.00000
    212      -5.3479      1.00000
    213      -5.3031      1.00000
    214      -5.2923      1.00000
    215      -5.2756      1.00000
    216      -5.2604      1.00000
    217      -5.2269      1.00000
    218      -5.2102      1.00000
    219      -5.1689      1.00000
    220      -5.1229      1.00000
    221      -5.0897      1.00000
    222      -5.0653      1.00000
    223      -5.0435      1.00000
    224      -5.0052      1.00000
    225      -4.9656      1.00000
    226      -4.9093      1.00000
    227      -4.9025      1.00000
    228      -4.8664      1.00000
    229      -4.8431      1.00000
    230      -4.8036      1.00000
    231      -4.7782      1.00000
    232      -4.6759      1.00000
    233      -4.6192      1.00000
    234      -4.5648      1.00000
    235      -4.5335      1.00000
    236      -4.5065      1.00000
    237      -4.4645      1.00000
    238      -4.4217      1.00000
    239      -4.3859      1.00000
    240      -4.3510      1.00000
    241      -4.3346      1.00000
    242      -4.3070      1.00000
    243      -4.2627      1.00000
    244      -4.1918      1.00000
    245      -4.1761      1.00000
    246      -4.0974      1.00000
    247      -4.0533      1.00000
    248      -3.9952      1.00000
    249      -3.9350      1.00000
    250      -3.8825      1.00000
    251      -3.8252      1.00000
    252      -3.7979      1.00000
    253      -3.7726      1.00000
    254      -3.7421      1.00000
    255      -3.6937      1.00000
    256      -3.6604      1.00000
    257      -3.6434      1.00000
    258      -3.6116      1.00000
    259      -3.5872      1.00000
    260      -3.5561      1.00000
    261      -3.5137      1.00000
    262      -3.4522      1.00000
    263      -3.4033      1.00000
    264      -3.3741      1.00000
    265      -3.3288      1.00000
    266      -3.2811      1.00000
    267      -3.2681      1.00000
    268      -3.2188      1.00000
    269      -3.0751      1.00000
    270      -3.0369      1.00000
    271      -3.0140      1.00000
    272      -2.9918      1.00000
    273      -2.9490      1.00000
    274      -2.9142      1.00000
    275      -2.9046      1.00000
    276      -2.8572      1.00000
    277      -2.8371      1.00000
    278      -2.8020      1.00000
    279      -2.7908      1.00000
    280      -2.7459      1.00000
    281      -2.6365      1.00000
    282      -2.6135      1.00000
    283      -2.5578      1.00000
    284      -2.5326      1.00000
    285      -2.5121      1.00000
    286      -2.4231      1.00000
    287      -1.8234      1.00000
    288      -1.7982      1.00000
    289      -1.7362      1.00000
    290      -1.7000      1.00000
    291      -1.6442      1.00000
    292      -1.5281      1.00000
    293      -0.5941      0.00000
    294      -0.1406      0.00000
    295      -0.0045      0.00000
    296       0.1229      0.00000
    297       0.1537      0.00000
    298       0.1817      0.00000
    299       0.1862      0.00000
    300       0.2427      0.00000
    301       0.2541      0.00000
    302       0.2802      0.00000
    303       0.3207      0.00000
    304       0.3430      0.00000
    305       0.3857      0.00000
    306       0.3974      0.00000
    307       0.4610      0.00000
    308       0.4883      0.00000
    309       0.5550      0.00000
    310       0.5810      0.00000
    311       0.6486      0.00000
    312       0.6879      0.00000
    313       0.7126      0.00000
    314       0.7394      0.00000
    315       0.7665      0.00000
    316       0.8028      0.00000
    317       0.8244      0.00000
    318       0.8492      0.00000
    319       0.9027      0.00000
    320       0.9112      0.00000
    321       0.9499      0.00000
    322       0.9614      0.00000
    323       0.9890      0.00000
    324       1.0167      0.00000
    325       1.0319      0.00000
    326       1.0658      0.00000
    327       1.0843      0.00000
    328       1.1294      0.00000
    329       1.4194      0.00000
    330       1.6635      0.00000
    331       1.7355      0.00000
    332       1.7802      0.00000
    333       1.8602      0.00000
    334       1.8998      0.00000
    335       1.9297      0.00000
    336       2.0327      0.00000
    337       2.0578      0.00000
    338       2.1162      0.00000
    339       2.1482      0.00000
    340       2.3119      0.00000
    341       2.3489      0.00000
    342       2.4333      0.00000
    343       2.4609      0.00000
    344       2.5242      0.00000
    345       2.6017      0.00000
    346       2.6221      0.00000
    347       2.7199      0.00000
    348       2.8939      0.00000
    349       3.0291      0.00000
    350       3.0638      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7574      1.00000
      2     -51.7443      1.00000
      3     -51.7268      1.00000
      4     -51.7264      1.00000
      5     -51.7157      1.00000
      6     -51.6022      1.00000
      7     -51.5720      1.00000
      8     -51.5542      1.00000
      9     -51.5413      1.00000
     10     -51.5378      1.00000
     11     -51.5277      1.00000
     12     -51.5095      1.00000
     13     -51.5048      1.00000
     14     -51.4987      1.00000
     15     -51.4890      1.00000
     16     -51.4747      1.00000
     17     -51.4131      1.00000
     18     -51.3783      1.00000
     19     -49.8417      1.00000
     20     -48.8265      1.00000
     21     -48.6547      1.00000
     22     -47.0510      1.00000
     23     -47.0161      1.00000
     24     -47.0117      1.00000
     25     -46.9827      1.00000
     26     -46.9820      1.00000
     27     -46.9059      1.00000
     28     -46.8488      1.00000
     29     -46.8427      1.00000
     30     -46.8369      1.00000
     31     -46.8216      1.00000
     32     -46.8061      1.00000
     33     -46.7929      1.00000
     34     -46.7760      1.00000
     35     -46.7564      1.00000
     36     -46.7427      1.00000
     37     -24.6705      1.00000
     38     -24.5140      1.00000
     39     -24.4851      1.00000
     40     -24.4783      1.00000
     41     -24.4276      1.00000
     42     -24.4184      1.00000
     43     -24.3918      1.00000
     44     -24.3742      1.00000
     45     -24.3703      1.00000
     46     -24.3583      1.00000
     47     -24.3482      1.00000
     48     -24.2638      1.00000
     49     -22.8172      1.00000
     50     -22.8039      1.00000
     51     -22.7694      1.00000
     52     -22.7450      1.00000
     53     -22.7347      1.00000
     54     -22.7222      1.00000
     55     -22.7049      1.00000
     56     -22.6680      1.00000
     57     -22.6567      1.00000
     58     -22.6396      1.00000
     59     -22.6286      1.00000
     60     -22.5894      1.00000
     61     -22.3255      1.00000
     62     -22.0805      1.00000
     63     -22.0732      1.00000
     64     -22.0668      1.00000
     65     -22.0604      1.00000
     66     -22.0558      1.00000
     67     -22.0535      1.00000
     68     -22.0404      1.00000
     69     -22.0340      1.00000
     70     -22.0113      1.00000
     71     -21.9969      1.00000
     72     -21.9336      1.00000
     73     -18.7791      1.00000
     74     -18.4204      1.00000
     75     -18.3649      1.00000
     76     -18.3531      1.00000
     77     -18.3462      1.00000
     78     -18.3352      1.00000
     79     -18.3299      1.00000
     80     -16.1013      1.00000
     81     -16.0355      1.00000
     82     -15.9995      1.00000
     83     -15.9910      1.00000
     84     -15.9675      1.00000
     85     -15.9524      1.00000
     86     -15.8891      1.00000
     87     -15.8361      1.00000
     88     -15.8256      1.00000
     89     -15.8174      1.00000
     90     -15.8152      1.00000
     91     -15.8057      1.00000
     92     -13.1724      1.00000
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    328       1.1290      0.00000
    329       1.3898      0.00000
    330       1.6733      0.00000
    331       1.7089      0.00000
    332       1.7642      0.00000
    333       1.8494      0.00000
    334       1.9046      0.00000
    335       1.9952      0.00000
    336       2.0036      0.00000
    337       2.0687      0.00000
    338       2.1458      0.00000
    339       2.1799      0.00000
    340       2.3042      0.00000
    341       2.3599      0.00000
    342       2.3913      0.00000
    343       2.4810      0.00000
    344       2.5229      0.00000
    345       2.5702      0.00000
    346       2.6375      0.00000
    347       2.7294      0.00000
    348       2.8660      0.00000
    349       3.0241      0.00000
    350       3.1026      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
-49.407  -0.029  -0.055  11.081   0.014   0.016   0.090  -0.027
 -0.029 -49.451  -0.086   0.014  11.111   0.036  -0.009   0.066
 -0.055  -0.086 -49.579   0.016   0.036  11.159   0.086  -0.009
 11.081   0.014   0.016   4.244  -0.005  -0.009  -0.032   0.009
  0.014  11.111   0.036  -0.005   4.239  -0.012   0.001  -0.036
  0.016   0.036  11.159  -0.009  -0.012   4.222  -0.040   0.001
  0.090  -0.009   0.086  -0.032   0.001  -0.040  -9.084  -0.097
 -0.027   0.066  -0.009   0.009  -0.036   0.001  -0.097  -9.034
 -0.062  -0.007  -0.041   0.026   0.004   0.016   0.002   0.013
 -0.009   0.038  -0.021   0.001  -0.019   0.013   0.022  -0.048
 -0.089   0.003   0.019   0.040   0.002  -0.015  -0.014   0.066
  0.089  -0.009   0.083  -0.031   0.001  -0.040  -9.481  -0.096
 -0.026   0.065  -0.009   0.008  -0.035   0.001  -0.096  -9.432
 -0.061  -0.007  -0.040   0.025   0.004   0.016   0.001   0.013
 -0.009   0.037  -0.021   0.001  -0.018   0.013   0.022  -0.047
 -0.087   0.003   0.018   0.039   0.002  -0.015  -0.013   0.065
 -0.034   0.007  -0.020   0.014  -0.003   0.008   0.005   0.008
 -0.071   0.014  -0.041   0.029  -0.006   0.016   0.009   0.017
 pseudopotential strength for first ion, spin component:           2
-47.540  -0.026  -0.342  10.214   0.013   0.148   0.080  -0.045
 -0.026 -47.273  -0.122   0.013  10.102   0.053  -0.017   0.035
 -0.342  -0.122 -47.677   0.148   0.053  10.277   0.058  -0.017
 10.214   0.013   0.148   4.529  -0.004  -0.042  -0.023   0.016
  0.013  10.102   0.053  -0.004   4.560  -0.017   0.005  -0.018
  0.148   0.053  10.277  -0.042  -0.017   4.510  -0.024   0.005
  0.080  -0.017   0.058  -0.023   0.005  -0.024  -7.439   0.042
 -0.045   0.035  -0.017   0.016  -0.018   0.005   0.042  -7.121
 -0.056  -0.016  -0.027   0.019   0.009   0.008   0.284  -0.068
 -0.017   0.029   0.008   0.005  -0.013  -0.002  -0.089  -0.153
 -0.073   0.026  -0.004   0.028  -0.009  -0.004   0.058  -0.092
  0.079  -0.017   0.057  -0.023   0.005  -0.023  -7.861   0.042
 -0.044   0.034  -0.017   0.016  -0.018   0.005   0.042  -7.548
 -0.055  -0.016  -0.027   0.019   0.009   0.008   0.280  -0.067
 -0.017   0.029   0.008   0.005  -0.012  -0.002  -0.088  -0.150
 -0.072   0.026  -0.004   0.028  -0.009  -0.003   0.057  -0.091
 -0.021   0.007  -0.012   0.010  -0.003   0.005   0.078   0.007
 -0.043   0.014  -0.024   0.021  -0.006   0.011   0.154   0.015
 total augmentation occupancy for first ion, spin component:           1
  1.989  -0.000  -0.000  -0.042  -0.001   0.001   0.057  -0.013  -0.030  -0.011  -0.024  -0.057   0.015   0.030   0.011   0.024
 -0.000   1.989  -0.000  -0.001  -0.046  -0.002  -0.010  -0.002   0.012  -0.016  -0.002   0.011   0.003  -0.011   0.014   0.000
 -0.000  -0.000   1.988   0.001  -0.002  -0.046   0.025  -0.009  -0.021  -0.021  -0.036  -0.024   0.009   0.020   0.017   0.036
 -0.042  -0.001   0.001   0.235  -0.007   0.053   0.508  -0.017  -0.295  -0.052  -0.310  -0.652   0.095   0.390   0.077   0.421
 -0.001  -0.046  -0.002  -0.007   0.170   0.000  -0.030   0.186   0.147  -0.118  -0.157   0.059  -0.215  -0.159   0.099   0.133
  0.001  -0.002  -0.046   0.053   0.000   0.208   0.331   0.034  -0.256  -0.414  -0.120  -0.421   0.012   0.307   0.424   0.177
  0.057  -0.010   0.025   0.508  -0.030   0.331   6.390  -0.337  -0.477  -1.894  -0.918  -6.126   0.979   1.525   1.475   1.450
 -0.013  -0.002  -0.009  -0.017   0.186   0.034  -0.337   7.208  -0.374  -1.628  -1.125   0.910  -5.680  -0.037   1.278   0.442
 -0.030   0.012  -0.021  -0.295   0.147  -0.256  -0.477  -0.374   5.700   1.067   1.064   1.514  -0.064  -4.423  -0.817  -1.466
 -0.011  -0.016  -0.021  -0.052  -0.118  -0.414  -1.894  -1.628   1.067   6.672  -1.348   1.515   1.303  -0.850  -5.873   0.410
 -0.024  -0.002  -0.036  -0.310  -0.157  -0.120  -0.918  -1.125   1.064  -1.348   5.074   1.433   0.443  -1.442   0.402  -4.455
 -0.057   0.011  -0.024  -0.652   0.059  -0.421  -6.126   0.910   1.514   1.515   1.433   6.919  -1.454  -2.449  -1.241  -1.892
  0.015   0.003   0.009   0.095  -0.215   0.012   0.979  -5.680  -0.064   1.303   0.443  -1.454   5.403   0.387  -0.970   0.102
  0.030  -0.011   0.020   0.390  -0.159   0.307   1.525  -0.037  -4.423  -0.850  -1.442  -2.449   0.387   4.288   0.645   1.831
  0.011   0.014   0.017   0.077   0.099   0.424   1.475   1.278  -0.817  -5.873   0.402  -1.241  -0.970   0.645   6.053   0.291
  0.024   0.000   0.036   0.421   0.133   0.177   1.450   0.442  -1.466   0.410  -4.455  -1.892   0.102   1.831   0.291   4.923
  0.000   0.001   0.011  -0.237   0.079  -0.076  -1.145   0.185   0.627   0.094   0.287   1.279  -0.273  -0.712  -0.185  -0.474
  0.001  -0.001  -0.005   0.020  -0.012   0.001   0.139  -0.094  -0.091  -0.003  -0.082  -0.113   0.090   0.070   0.036   0.107
 total augmentation occupancy for first ion, spin component:           2
 -0.002  -0.000  -0.000  -0.008  -0.000   0.000  -0.005  -0.001   0.004  -0.001   0.008   0.004   0.002  -0.004   0.001  -0.008
 -0.000  -0.002   0.000  -0.000  -0.008   0.000  -0.001  -0.008  -0.004  -0.006   0.004   0.002   0.009   0.003   0.006  -0.005
 -0.000   0.000  -0.002  -0.000   0.000  -0.008  -0.009   0.001   0.004   0.005  -0.006   0.009  -0.000  -0.004  -0.006   0.007
 -0.008  -0.000  -0.000   0.001   0.005  -0.006  -0.065   0.144   0.033   0.016   0.032   0.071  -0.104  -0.040  -0.014  -0.044
 -0.000  -0.008   0.000   0.005   0.014   0.002   0.044   0.100   0.017  -0.004  -0.104  -0.030  -0.054  -0.001   0.011   0.068
  0.000   0.000  -0.008  -0.006   0.002   0.014   0.030   0.103  -0.007  -0.148   0.118  -0.000  -0.072  -0.006   0.089  -0.079
 -0.005  -0.001  -0.009  -0.065   0.044   0.030   1.896   1.254   1.791  -1.519   1.122  -0.708  -0.842  -1.147   1.033  -0.829
 -0.001  -0.008   0.001   0.144   0.100   0.103   1.254   5.305  -1.253  -1.125  -1.877  -0.894  -3.140   0.934   0.789   1.343
  0.004  -0.004   0.004   0.033   0.017  -0.007   1.791  -1.253   3.495   0.636  -0.364  -1.159   0.891  -1.708  -0.385   0.219
 -0.001  -0.006   0.005   0.016  -0.004  -0.148  -1.519  -1.125   0.636   3.516  -2.396   1.078   0.767  -0.394  -1.968   1.601
  0.008   0.004  -0.006   0.032  -0.104   0.118   1.122  -1.877  -0.364  -2.396   2.719  -0.854   1.325   0.222   1.628  -1.353
  0.004   0.002   0.009   0.071  -0.030  -0.000  -0.708  -0.894  -1.159   1.078  -0.854   0.010   0.632   0.830  -0.721   0.639
  0.002   0.009  -0.000  -0.104  -0.054  -0.072  -0.842  -3.140   0.891   0.767   1.325   0.632   1.773  -0.664  -0.560  -0.958
 -0.004   0.003  -0.004  -0.040  -0.001  -0.006  -1.147   0.934  -1.708  -0.394   0.222   0.830  -0.664   0.731   0.253  -0.178
  0.001   0.006  -0.006  -0.014   0.011   0.089   1.033   0.789  -0.385  -1.968   1.628  -0.721  -0.560   0.253   1.013  -1.104
 -0.008  -0.005   0.007  -0.044   0.068  -0.079  -0.829   1.343   0.219   1.601  -1.353   0.639  -0.958  -0.178  -1.104   0.513
  0.006  -0.000   0.004  -0.004  -0.001  -0.012  -0.040  -0.073   0.003  -0.006  -0.130   0.092   0.044  -0.050   0.016   0.084
 -0.002   0.000  -0.001   0.007  -0.001   0.007   0.027  -0.054  -0.031   0.033  -0.011  -0.076   0.042   0.054  -0.024   0.020


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.305   6.357   5.040  11.701
  2        0.204   6.189   4.948  11.342
  3        0.205   6.188   4.946  11.339
  4        0.202   6.185   4.946  11.332
  5        0.203   6.186   4.946  11.335
  6        0.204   6.188   4.941  11.334
  7        0.200   6.182   4.945  11.327
  8        0.208   6.194   4.947  11.349
  9        0.204   6.188   4.944  11.337
 10        0.202   6.185   4.946  11.333
 11        0.202   6.185   4.944  11.330
 12        0.201   6.185   4.946  11.332
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.638   0.046   0.000   0.684
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.046   0.000   0.684
 20        0.637   0.046   0.000   0.683
 21        0.637   0.046   0.000   0.683
 22        0.638   0.049   0.000   0.687
 23        0.638   0.049   0.000   0.687
 24        0.638   0.049   0.000   0.687
 25        0.856   1.703   0.000   2.559
 26        0.855   1.697   0.000   2.552
 27        0.854   1.697   0.000   2.551
 28        0.855   1.701   0.000   2.556
 29        0.855   1.701   0.000   2.556
 30        0.855   1.700   0.000   2.555
 31        0.868   1.797   0.000   2.665
 32        0.868   1.791   0.000   2.659
 33        0.870   1.791   0.000   2.660
 34        0.858   1.799   0.000   2.656
 35        0.859   1.805   0.000   2.664
 36        0.857   1.802   0.000   2.659
 37        0.859   1.804   0.000   2.663
 38        0.859   1.806   0.000   2.664
 39        0.858   1.802   0.000   2.660
 40        0.858   1.685   0.000   2.543
 41        0.860   1.689   0.000   2.550
 42        0.860   1.690   0.000   2.550
 43        0.861   1.691   0.000   2.552
 44        0.861   1.690   0.000   2.550
 45        0.860   1.689   0.000   2.549
 46        0.878   1.762   0.000   2.639
 47        0.879   1.766   0.000   2.644
 48        0.878   1.765   0.000   2.644
 49        0.856   1.702   0.000   2.558
 50        0.855   1.699   0.000   2.554
 51        0.853   1.692   0.000   2.546
 52        0.855   1.700   0.000   2.555
 53        0.854   1.696   0.000   2.550
 54        0.855   1.701   0.000   2.556
 55        0.869   1.797   0.000   2.666
 56        0.869   1.796   0.000   2.665
 57        0.868   1.796   0.000   2.664
 58        0.859   1.807   0.000   2.666
 59        0.860   1.807   0.000   2.667
 60        0.858   1.798   0.000   2.656
 61        0.859   1.803   0.000   2.662
 62        0.858   1.803   0.000   2.661
 63        0.859   1.807   0.000   2.665
 64        0.861   1.690   0.000   2.551
 65        0.861   1.693   0.000   2.555
 66        0.861   1.690   0.000   2.551
 67        0.860   1.688   0.000   2.548
 68        0.860   1.688   0.000   2.548
 69        0.861   1.690   0.000   2.551
 70        0.879   1.766   0.000   2.645
 71        0.879   1.766   0.000   2.645
 72        0.878   1.765   0.000   2.643
 73        1.550   3.577   0.000   5.127
 74        1.551   3.558   0.000   5.110
 75        1.550   3.573   0.000   5.122
 76        1.550   3.572   0.000   5.122
 77        1.550   3.573   0.000   5.123
 78        1.549   3.571   0.000   5.121
 79        1.564   3.582   0.000   5.146
 80        1.564   3.598   0.000   5.162
 81        1.566   3.602   0.000   5.168
 82        1.565   3.597   0.000   5.161
 83        1.564   3.599   0.000   5.162
 84        1.564   3.596   0.000   5.160
 85        1.569   3.582   0.000   5.150
 86        1.567   3.579   0.000   5.146
 87        1.568   3.567   0.000   5.135
 88        1.568   3.578   0.000   5.146
 89        1.568   3.578   0.000   5.146
 90        1.568   3.577   0.000   5.145
 91        1.551   3.574   0.000   5.125
 92        1.550   3.573   0.000   5.123
 93        1.554   3.548   0.000   5.103
 94        1.550   3.572   0.000   5.122
 95        1.550   3.569   0.000   5.119
 96        1.550   3.573   0.000   5.123
 97        1.564   3.598   0.000   5.162
 98        1.568   3.591   0.000   5.159
 99        1.564   3.603   0.000   5.167
100        1.563   3.598   0.000   5.161
101        1.564   3.597   0.000   5.161
102        1.564   3.598   0.000   5.162
103        1.568   3.578   0.000   5.145
104        1.568   3.578   0.000   5.145
105        1.567   3.577   0.000   5.144
106        1.568   3.575   0.000   5.144
107        1.568   3.577   0.000   5.144
108        1.568   3.579   0.000   5.147
109        1.604   3.301   0.000   4.905
------------------------------------------------
tot      109.352 290.863  59.440 459.655
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.016   2.596   2.622
  2        0.028   0.035   4.315   4.378
  3       -0.030  -0.034  -4.329  -4.392
  4        0.028   0.033   4.327   4.388
  5       -0.028  -0.034  -4.325  -4.387
  6        0.029   0.033   4.305   4.367
  7       -0.028  -0.034  -4.332  -4.393
  8       -0.029  -0.034  -4.311  -4.375
  9        0.028   0.034   4.310   4.373
 10       -0.029  -0.033  -4.326  -4.388
 11        0.028   0.033   4.325   4.386
 12       -0.028  -0.034  -4.328  -4.390
 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  -0.004   0.000  -0.004
 26       -0.001  -0.002   0.000  -0.003
 27       -0.001  -0.002   0.000  -0.003
 28       -0.001  -0.001   0.000  -0.001
 29       -0.001  -0.001   0.000  -0.002
 30        0.000  -0.004   0.000  -0.004
 31       -0.000   0.004   0.000   0.004
 32       -0.000  -0.004   0.000  -0.004
 33       -0.000  -0.007   0.000  -0.008
 34       -0.000   0.003   0.000   0.003
 35        0.000   0.002   0.000   0.002
 36       -0.001  -0.003   0.000  -0.004
 37        0.000   0.002   0.000   0.002
 38       -0.000  -0.002   0.000  -0.002
 39        0.001   0.005   0.000   0.006
 40       -0.003  -0.014   0.000  -0.017
 41       -0.002  -0.011   0.000  -0.013
 42        0.002   0.010   0.000   0.012
 43       -0.002  -0.011   0.000  -0.013
 44        0.002   0.011   0.000   0.013
 45       -0.002  -0.011   0.000  -0.013
 46       -0.000  -0.005   0.000  -0.005
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.002   0.000   0.002
 50        0.001   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52        0.001   0.002   0.000   0.002
 53        0.001   0.000   0.000   0.001
 54       -0.000   0.003   0.000   0.003
 55        0.000  -0.004   0.000  -0.004
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.001  -0.006   0.000  -0.006
 59       -0.000  -0.002   0.000  -0.002
 60        0.000  -0.001   0.000  -0.001
 61       -0.000  -0.005   0.000  -0.006
 62        0.000   0.002   0.000   0.002
 63       -0.001  -0.006   0.000  -0.006
 64        0.002   0.011   0.000   0.013
 65        0.001   0.010   0.000   0.011
 66       -0.002  -0.012   0.000  -0.014
 67        0.002   0.011   0.000   0.013
 68       -0.002  -0.012   0.000  -0.014
 69        0.002   0.010   0.000   0.012
 70        0.000   0.004   0.000   0.004
 71        0.000  -0.000   0.000  -0.000
 72        0.000   0.001   0.000   0.001
 73       -0.001   0.002   0.000   0.001
 74       -0.001  -0.011   0.000  -0.012
 75        0.000  -0.005   0.000  -0.005
 76        0.000  -0.006   0.000  -0.006
 77        0.000  -0.006   0.000  -0.006
 78       -0.000   0.003   0.000   0.003
 79       -0.005  -0.027   0.000  -0.032
 80        0.001   0.015   0.000   0.016
 81       -0.001  -0.019   0.000  -0.020
 82        0.001   0.013   0.000   0.014
 83       -0.001  -0.014   0.000  -0.014
 84        0.001   0.015   0.000   0.015
 85       -0.003  -0.027   0.000  -0.030
 86       -0.003  -0.025   0.000  -0.028
 87        0.001  -0.004   0.000  -0.002
 88       -0.003  -0.025   0.000  -0.028
 89        0.003   0.025   0.000   0.028
 90       -0.003  -0.024   0.000  -0.028
 91        0.000  -0.001   0.000  -0.001
 92       -0.000   0.004   0.000   0.003
 93       -0.001  -0.010   0.000  -0.011
 94       -0.000   0.006   0.000   0.006
 95       -0.000   0.003   0.000   0.003
 96        0.000  -0.003   0.000  -0.003
 97       -0.001  -0.015   0.000  -0.016
 98       -0.000  -0.008   0.000  -0.008
 99        0.001   0.014   0.000   0.015
100       -0.001  -0.014   0.000  -0.015
101        0.001   0.014   0.000   0.014
102       -0.001  -0.015   0.000  -0.016
103        0.003   0.025   0.000   0.029
104        0.003   0.025   0.000   0.029
105       -0.003  -0.027   0.000  -0.031
106        0.003   0.024   0.000   0.027
107       -0.003  -0.025   0.000  -0.029
108        0.003   0.024   0.000   0.028
109        0.002   0.134   0.000   0.136
------------------------------------------------
tot       -0.032  -0.016  -1.774  -1.822
 
    FORLOC:  cpu time    0.0958: real time    0.0958
    FORNL :  cpu time   18.0438: real time   18.0501
    STRESS:  cpu time   21.2403: real time   21.2496
    FORCOR:  cpu time    0.5693: real time    0.5694
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         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)   -8.91301

 E6    (eV) :    -5.9373
 E8    (eV) :    -2.9757
 % E8        : 33.39
    FORVDW:  cpu time    0.5569: real time    0.5572

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   630.29916   630.29916   630.29916
  Ewald   53644.12807-10980.74349-10587.90909   134.92809   585.16592  -118.22538
  Hartree 63677.95752  5085.24412  5540.70022    67.57871   578.57103   -95.68715
  E(xc)   -2807.26844 -2821.82562 -2822.29011     0.22453    -0.04344    -0.10713
  Local  ************ -1467.75854 -2315.79420  -199.06678 -1162.60463   216.99727
  n-local -1580.50325 -1549.40028 -1551.94378     2.62209    -0.83644     1.18698
  augment  1406.32787  1409.65557  1409.07437    -2.22157    -0.60075    -1.75441
  Kinetic  9472.01843  9699.27746  9701.91209    -4.93740     0.09440    -2.10450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.00954    -5.54481    -5.58123     0.02067    -0.00907     0.00999
  -------------------------------------------------------------------------------------
  Total      -3.01785    -0.79643    -1.53257    -0.85166    -0.26299     0.31567
  in kB      -1.75424    -0.46295    -0.89087    -0.49506    -0.15287     0.18349
  external pressure =       -1.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors
    14.008600000 15.251600000 15.251600001     0.074729411  0.076602698  0.076602615


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+03 0.409E+03 -.412E+03   0.103E+03 -.413E+03 0.413E+03   0.161E+01 0.477E+01 -.130E+01
   0.466E+02 -.742E+03 -.286E+03   -.443E+02 0.740E+03 0.284E+03   -.229E+01 0.169E+01 0.211E+01
   0.204E+02 0.828E+02 0.829E+03   -.184E+02 -.829E+02 -.826E+03   -.196E+01 0.134E+00 -.320E+01
   0.571E+02 0.113E+03 -.788E+03   -.548E+02 -.114E+03 0.785E+03   -.232E+01 0.582E+00 0.250E+01
   0.543E+02 0.638E+03 0.465E+03   -.522E+02 -.636E+03 -.465E+03   -.208E+01 -.254E+01 -.720E+00
   0.545E+02 -.728E+03 0.291E+03   -.523E+02 0.726E+03 -.290E+03   -.221E+01 0.173E+01 -.153E+01
   0.800E+02 0.625E+03 -.496E+03   -.776E+02 -.622E+03 0.495E+03   -.237E+01 -.249E+01 0.973E+00
   0.104E+03 -.809E+03 -.290E+03   -.101E+03 0.807E+03 0.289E+03   -.280E+01 0.187E+01 0.173E+01
   0.107E+03 0.895E+02 0.813E+03   -.104E+03 -.901E+02 -.811E+03   -.253E+01 0.630E+00 -.235E+01
   0.628E+02 0.109E+03 -.775E+03   -.609E+02 -.110E+03 0.773E+03   -.197E+01 0.831E+00 0.228E+01
   0.666E+02 0.621E+03 0.493E+03   -.645E+02 -.619E+03 -.492E+03   -.209E+01 -.237E+01 -.827E+00
   0.642E+02 -.732E+03 0.306E+03   -.622E+02 0.730E+03 -.304E+03   -.199E+01 0.187E+01 -.211E+01
   -.607E+02 0.174E+02 0.337E+02   0.662E+02 -.183E+02 -.352E+02   -.552E+01 0.860E+00 0.149E+01
   -.633E+02 0.243E+02 -.331E+02   0.688E+02 -.252E+02 0.347E+02   -.548E+01 0.937E+00 -.163E+01
   -.595E+02 -.438E+02 -.592E+01   0.651E+02 0.457E+02 0.596E+01   -.551E+01 -.185E+01 -.393E-01
   0.545E+02 -.302E+02 -.466E+02   -.602E+02 0.311E+02 0.481E+02   0.573E+01 -.893E+00 -.155E+01
   0.545E+02 -.284E+02 0.500E+02   -.602E+02 0.293E+02 -.515E+02   0.573E+01 -.880E+00 0.153E+01
   0.511E+02 0.536E+02 -.364E+01   -.569E+02 -.554E+02 0.372E+01   0.576E+01 0.172E+01 -.703E-01
   -.590E+02 0.188E+02 0.340E+02   0.645E+02 -.197E+02 -.356E+02   -.551E+01 0.889E+00 0.152E+01
   -.577E+02 0.197E+02 -.313E+02   0.633E+02 -.206E+02 0.328E+02   -.552E+01 0.868E+00 -.153E+01
   -.600E+02 -.364E+02 -.763E+00   0.656E+02 0.380E+02 0.727E+00   -.554E+01 -.165E+01 0.269E-01
   0.558E+02 -.286E+02 -.496E+02   -.615E+02 0.295E+02 0.512E+02   0.572E+01 -.903E+00 -.155E+01
   0.566E+02 -.275E+02 0.540E+02   -.623E+02 0.284E+02 -.556E+02   0.569E+01 -.935E+00 0.164E+01
   0.578E+02 0.567E+02 -.267E+01   -.635E+02 -.585E+02 0.260E+01   0.571E+01 0.180E+01 0.718E-01
   -.437E+01 -.171E+03 0.582E+02   0.181E+01 0.176E+03 -.598E+02   0.256E+01 -.519E+01 0.166E+01
   -.182E+02 0.144E+03 0.144E+03   0.155E+02 -.148E+03 -.147E+03   0.276E+01 0.417E+01 0.349E+01
   -.491E+01 0.350E+02 -.172E+03   0.257E+01 -.362E+02 0.177E+03   0.233E+01 0.121E+01 -.523E+01
   0.303E+01 0.301E+02 0.157E+03   -.541E+01 -.312E+02 -.162E+03   0.238E+01 0.115E+01 0.522E+01
   0.111E+01 -.163E+03 -.495E+02   -.352E+01 0.169E+03 0.511E+02   0.241E+01 -.507E+01 -.164E+01
   -.391E+01 0.125E+03 -.113E+03   0.145E+01 -.129E+03 0.117E+03   0.247E+01 0.392E+01 -.352E+01
   -.119E+03 0.134E+02 0.360E+02   0.121E+03 -.136E+02 -.365E+02   -.186E+01 0.223E+00 0.551E+00
   -.127E+03 0.377E+02 -.195E+02   0.129E+03 -.382E+02 0.202E+02   -.183E+01 0.502E+00 -.690E+00
   -.108E+03 -.517E+02 -.242E+02   0.110E+03 0.523E+02 0.241E+02   -.189E+01 -.598E+00 0.965E-01
   0.143E+02 -.156E+03 -.272E+02   -.139E+02 0.156E+03 0.272E+02   -.374E+00 -.521E+00 -.281E-02
   0.162E+02 0.429E+02 0.151E+03   -.156E+02 -.432E+02 -.152E+03   -.569E+00 0.323E+00 0.555E+00
   0.505E+01 0.925E+02 -.119E+03   -.440E+01 -.927E+02 0.120E+03   -.660E+00 0.214E+00 -.816E+00
   0.107E+02 0.104E+03 0.107E+03   -.102E+02 -.104E+03 -.108E+03   -.576E+00 0.323E+00 0.521E+00
   0.158E+02 -.150E+03 0.389E+02   -.152E+02 0.151E+03 -.389E+02   -.605E+00 -.680E+00 -.138E-01
   0.159E+02 0.428E+02 -.144E+03   -.154E+02 -.432E+02 0.144E+03   -.550E+00 0.411E+00 -.571E+00
   -.556E+02 -.286E+03 -.373E+01   0.588E+02 0.290E+03 0.901E+00   -.325E+01 -.420E+01 0.284E+01
   -.428E+02 0.126E+03 0.246E+03   0.459E+02 -.131E+03 -.249E+03   -.313E+01 0.484E+01 0.257E+01
   -.585E+02 0.120E+03 -.244E+03   0.620E+02 -.120E+03 0.249E+03   -.354E+01 -.301E+00 -.544E+01
   -.453E+02 0.147E+03 0.227E+03   0.483E+02 -.147E+03 -.233E+03   -.306E+01 -.290E+00 0.543E+01
   -.430E+02 -.274E+03 0.115E+02   0.462E+02 0.279E+03 -.866E+01   -.318E+01 -.471E+01 -.286E+01
   -.423E+02 0.130E+03 -.241E+03   0.455E+02 -.135E+03 0.244E+03   -.313E+01 0.489E+01 -.258E+01
   0.913E+02 -.766E+02 -.114E+03   -.934E+02 0.770E+02 0.115E+03   0.219E+01 -.404E+00 -.816E+00
   0.928E+02 -.718E+02 0.127E+03   -.949E+02 0.723E+02 -.127E+03   0.216E+01 -.433E+00 0.739E+00
   0.832E+02 0.132E+03 -.759E+01   -.855E+02 -.132E+03 0.771E+01   0.223E+01 0.761E+00 -.117E+00
   0.453E+01 -.169E+03 0.553E+02   -.691E+01 0.174E+03 -.569E+02   0.238E+01 -.504E+01 0.160E+01
   0.341E+01 0.127E+03 0.120E+03   -.583E+01 -.131E+03 -.124E+03   0.243E+01 0.396E+01 0.359E+01
   0.201E+02 0.156E+02 -.194E+03   -.225E+02 -.171E+02 0.199E+03   0.238E+01 0.157E+01 -.488E+01
   -.329E+01 0.363E+02 0.165E+03   0.820E+00 -.374E+02 -.170E+03   0.246E+01 0.105E+01 0.516E+01
   -.608E+01 -.155E+03 -.416E+02   0.355E+01 0.160E+03 0.432E+02   0.254E+01 -.501E+01 -.160E+01
   0.245E+01 0.128E+03 -.114E+03   -.486E+01 -.132E+03 0.117E+03   0.241E+01 0.395E+01 -.363E+01
   -.113E+03 0.169E+02 0.341E+02   0.114E+03 -.172E+02 -.346E+02   -.191E+01 0.309E+00 0.474E+00
   -.111E+03 0.192E+02 -.269E+02   0.113E+03 -.195E+02 0.274E+02   -.195E+01 0.298E+00 -.524E+00
   -.118E+03 -.340E+02 -.302E+01   0.120E+03 0.345E+02 0.306E+01   -.193E+01 -.558E+00 -.388E-01
   0.205E+02 -.154E+03 -.370E+02   -.199E+02 0.154E+03 0.370E+02   -.640E+00 -.683E+00 0.202E-01
   0.231E+02 0.536E+02 0.180E+03   -.228E+02 -.540E+02 -.181E+03   -.294E+00 0.400E+00 0.270E+00
   0.365E+02 0.994E+02 -.129E+03   -.357E+02 -.999E+02 0.129E+03   -.724E+00 0.495E+00 -.479E+00
   0.254E+02 0.104E+03 0.102E+03   -.248E+02 -.104E+03 -.103E+03   -.599E+00 0.318E+00 0.633E+00
   0.178E+02 -.143E+03 0.509E+02   -.173E+02 0.144E+03 -.508E+02   -.564E+00 -.701E+00 -.630E-01
   0.189E+02 0.439E+02 -.148E+03   -.183E+02 -.442E+02 0.148E+03   -.577E+00 0.340E+00 -.561E+00
   -.368E+02 -.278E+03 -.125E+02   0.400E+02 0.283E+03 0.962E+01   -.318E+01 -.471E+01 0.291E+01
   -.236E+02 0.120E+03 0.277E+03   0.266E+02 -.125E+03 -.279E+03   -.297E+01 0.507E+01 0.200E+01
   -.158E+02 0.143E+03 -.239E+03   0.191E+02 -.143E+03 0.245E+03   -.324E+01 0.507E-02 -.553E+01
   -.363E+02 0.145E+03 0.229E+03   0.395E+02 -.145E+03 -.235E+03   -.318E+01 -.126E+00 0.551E+01
   -.382E+02 -.272E+03 0.193E+02   0.413E+02 0.277E+03 -.163E+02   -.312E+01 -.466E+01 -.296E+01
   -.386E+02 0.128E+03 -.242E+03   0.418E+02 -.132E+03 0.245E+03   -.316E+01 0.485E+01 -.258E+01
   0.970E+02 -.730E+02 -.125E+03   -.991E+02 0.734E+02 0.126E+03   0.214E+01 -.452E+00 -.769E+00
   0.991E+02 -.631E+02 0.144E+03   -.101E+03 0.636E+02 -.145E+03   0.220E+01 -.447E+00 0.682E+00
   0.106E+03 0.141E+03 -.131E+02   -.108E+03 -.142E+03 0.130E+02   0.213E+01 0.899E+00 0.104E+00
   -.655E+02 -.278E+03 0.217E+03   0.825E+02 0.253E+03 -.214E+03   -.170E+02 0.251E+02 -.346E+01
   -.128E+03 0.325E+03 0.169E+03   0.146E+03 -.311E+03 -.150E+03   -.182E+02 -.142E+02 -.189E+02
   -.671E+02 -.481E+02 -.340E+03   0.848E+02 0.573E+02 0.316E+03   -.177E+02 -.917E+01 0.237E+02
   -.619E+02 -.617E+02 0.327E+03   0.793E+02 0.717E+02 -.304E+03   -.175E+02 -.100E+02 -.236E+02
   -.559E+02 -.262E+03 -.210E+03   0.730E+02 0.237E+03 0.207E+03   -.171E+02 0.257E+02 0.319E+01
   -.682E+02 0.317E+03 -.128E+03   0.857E+02 -.301E+03 0.108E+03   -.176E+02 -.157E+02 0.200E+02
   -.536E+02 -.246E+03 -.569E+02   0.670E+02 0.215E+03 0.655E+02   -.134E+02 0.314E+02 -.858E+01
   -.484E+02 0.547E+02 0.246E+03   0.651E+02 -.333E+02 -.225E+03   -.167E+02 -.214E+02 -.210E+02
   -.827E+02 0.200E+03 -.158E+03   0.102E+03 -.196E+03 0.127E+03   -.192E+02 -.344E+01 0.314E+02
   -.478E+02 0.178E+03 0.164E+03   0.642E+02 -.170E+03 -.135E+03   -.164E+02 -.796E+01 -.294E+02
   -.427E+02 -.232E+03 0.571E+02   0.583E+02 0.203E+03 -.643E+02   -.156E+02 0.294E+02 0.727E+01
   -.426E+02 0.644E+02 -.237E+03   0.584E+02 -.431E+02 0.216E+03   -.158E+02 -.213E+02 0.214E+02
   0.675E+02 -.581E+03 -.196E+03   -.102E+03 0.603E+03 0.209E+03   0.341E+02 -.224E+02 -.125E+02
   0.728E+02 0.109E+03 0.569E+03   -.108E+03 -.109E+03 -.592E+03   0.355E+02 0.301E+00 0.228E+02
   -.129E+02 0.289E+03 -.437E+03   -.212E+02 -.302E+03 0.454E+03   0.341E+02 0.128E+02 -.173E+02
   0.710E+02 0.446E+03 0.362E+03   -.106E+03 -.467E+03 -.374E+03   0.352E+02 0.210E+02 0.115E+02
   0.759E+02 -.548E+03 0.197E+03   -.111E+03 0.568E+03 -.210E+03   0.351E+02 -.205E+02 0.123E+02
   0.794E+02 0.108E+03 -.567E+03   -.115E+03 -.108E+03 0.590E+03   0.353E+02 -.267E+00 -.238E+02
   -.513E+02 -.276E+03 0.227E+03   0.691E+02 0.251E+03 -.224E+03   -.178E+02 0.258E+02 -.296E+01
   -.485E+02 0.317E+03 0.132E+03   0.659E+02 -.301E+03 -.112E+03   -.174E+02 -.155E+02 -.202E+02
   -.477E+02 -.175E+03 -.372E+03   0.668E+02 0.190E+03 0.350E+03   -.191E+02 -.144E+02 0.215E+02
   -.614E+02 -.504E+02 0.335E+03   0.789E+02 0.602E+02 -.311E+03   -.175E+02 -.976E+01 -.237E+02
   -.700E+02 -.259E+03 -.210E+03   0.879E+02 0.234E+03 0.207E+03   -.179E+02 0.250E+02 0.313E+01
   -.569E+02 0.325E+03 -.115E+03   0.743E+02 -.310E+03 0.943E+02   -.174E+02 -.151E+02 0.205E+02
   -.301E+02 -.241E+03 -.665E+02   0.458E+02 0.211E+03 0.741E+02   -.157E+02 0.292E+02 -.757E+01
   -.392E+02 -.215E+02 0.310E+03   0.571E+02 0.450E+02 -.289E+03   -.179E+02 -.235E+02 -.207E+02
   0.511E+01 0.150E+03 -.167E+03   0.101E+02 -.142E+03 0.138E+03   -.152E+02 -.804E+01 0.293E+02
   -.317E+02 0.172E+03 0.172E+03   0.466E+02 -.164E+03 -.143E+03   -.149E+02 -.771E+01 -.292E+02
   -.383E+02 -.235E+03 0.785E+02   0.543E+02 0.206E+03 -.866E+02   -.160E+02 0.291E+02 0.803E+01
   -.398E+02 0.598E+02 -.236E+03   0.558E+02 -.385E+02 0.214E+03   -.160E+02 -.213E+02 0.213E+02
   0.821E+02 -.550E+03 -.197E+03   -.117E+03 0.571E+03 0.210E+03   0.350E+02 -.205E+02 -.123E+02
   0.949E+02 0.100E+03 0.600E+03   -.129E+03 -.100E+03 -.624E+03   0.345E+02 0.176E+00 0.239E+02
   0.105E+03 0.436E+03 -.379E+03   -.140E+03 -.457E+03 0.391E+03   0.352E+02 0.206E+02 -.115E+02
   0.898E+02 0.438E+03 0.373E+03   -.125E+03 -.458E+03 -.385E+03   0.355E+02 0.206E+02 0.118E+02
   0.857E+02 -.541E+03 0.205E+03   -.121E+03 0.561E+03 -.217E+03   0.353E+02 -.202E+02 0.121E+02
   0.809E+02 0.105E+03 -.568E+03   -.116E+03 -.105E+03 0.592E+03   0.351E+02 -.207E+00 -.236E+02
   0.197E+03 0.818E+03 -.314E+03   -.210E+03 -.840E+03 0.319E+03   0.129E+02 0.223E+02 -.455E+01
 -----------------------------------------------------------------------------------------------
   0.771E+01 -.246E+02 0.133E+02   -.853E-13 -.148E-11 -.966E-12   -.771E+01 0.246E+02 -.133E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.56653     -1.02052      9.52958        -0.013156      0.003592     -0.012650
      3.19592      1.07876      9.02411        -0.013488     -0.000690      0.011668
      0.81134     -0.25437      7.61170        -0.008235     -0.006253     -0.003692
      3.17430      7.27338      5.45787        -0.003694      0.004406      0.003993
      0.84353      6.68640      3.60596        -0.006386     -0.004028      0.000034
     -1.48891      8.59487      4.03022        -0.004149      0.011737     -0.003053
      5.53030     -0.82303      9.46907        -0.007394     -0.005111      0.001830
     10.18712      1.08542      9.05305         0.010827     -0.001789     -0.000120
      7.85349     -0.24051      7.60437        -0.004758      0.002286     -0.010349
     10.19695      7.29777      5.45557        -0.009019      0.004314      0.005704
      7.86620      6.72616      3.58712        -0.003834     -0.002579     -0.008247
      5.52607      8.62195      4.02689        -0.002762      0.000891     -0.009481
      2.77040      3.61973      6.35520         0.004390     -0.000660      0.005413
      0.43516     -3.88841      6.82590        -0.002290     -0.002252      0.015817
      0.47903      7.79162      0.01220         0.012442     -0.012977     -0.000453
     -1.96652      4.33026      7.59922         0.005658     -0.006651     -0.000528
      0.37866     11.91674      5.45864         0.003486     -0.004265      0.003135
      2.68832      6.37141      0.01717        -0.016014      0.014839      0.001622
      9.79980      3.66582      6.33545        -0.003281     -0.002775     -0.007214
      7.44871     -3.87412      6.71618         0.003808      0.001030      0.000805
      5.11278      0.20766     13.03945        -0.008103     -0.008056     -0.009744
      5.07150      4.40327      7.60918        -0.000084      0.005436      0.001128
      9.74225     -3.13334      5.47474         0.000448      0.000779      0.006061
      7.44055     -1.23490     13.02037         0.008878      0.001622     -0.003492
      1.07352      2.79897      7.39160         0.002082      0.005852     -0.001143
     -1.26555     -2.57982      7.00296         0.001065     -0.000129      0.007178
      3.40505     -0.25295     11.81543        -0.013510     -0.001379     -0.005511
     -1.21545      7.27015      1.23016         0.007625     -0.008265     -0.004914
      3.42290     10.37528      5.67132         0.004609      0.003353      0.002924
      1.07810      4.93464      6.16293         0.003908     -0.006104      0.004842
      1.72920      3.78254      6.63388         0.003098      0.000899      0.004512
     -0.59642     -3.71396      6.52051         0.004368     -0.001931      0.010804
     -0.55413      7.44558      0.00128         0.018144     -0.010306     -0.005125
     -0.30115      2.99779      7.75418        -0.002784     -0.004455      0.011706
      4.37861     -2.35637      6.53030        -0.001618     -0.000535      0.001365
      2.01128     -0.63169     11.82840        -0.017360      0.004756      0.001213
      4.37662      6.85578      1.22749        -0.017424      0.003873     -0.001122
      2.04703     10.59081      5.30562        -0.000642     -0.003138      0.000568
     -0.29972      5.13257      6.53110         0.002131     -0.003576      0.000164
     -1.13067      2.02884      8.49458        -0.009430      0.013723      0.009578
      3.54831     -1.25285      7.01293         0.002337     -0.004943      0.000421
      1.17874     -0.72536     10.62954         0.003409      0.007466     -0.010935
      3.56123      6.69485      2.43331         0.002197      0.003535     -0.001081
      1.21944      9.61791      4.59312         0.014271     -0.005727      0.009229
     -1.12240      6.24786      6.05783         0.008388     -0.010383     -0.001055
     -0.92485      4.17026      7.32631         0.001587     -0.003892      0.000421
      1.42114     11.76026      5.73082         0.008794      0.000147      0.003752
      3.73318      6.67597      0.00629        -0.004646      0.012131     -0.001330
      8.10765      2.84951      7.38313        -0.003908      0.000393     -0.008096
      5.75573     -2.56035      6.90044         0.001359     -0.005815     -0.000670
     10.48845     -0.25665     11.81195         0.011952     -0.003447     -0.008371
      5.75637      7.26990      1.22846        -0.006999      0.001160     -0.009499
     10.44344     10.38821      5.71699         0.000023      0.001343      0.011375
      8.10862      4.98173      6.14964        -0.003182      0.000095     -0.001590
      8.76152      3.83307      6.62205        -0.000309     -0.001817     -0.005963
      4.07537     11.36107      6.43000         0.003970      0.001508     -0.000056
      4.06775     -0.10361     13.04547        -0.008879     -0.004337     -0.003511
      6.73465      3.07147      7.75654        -0.004309      0.001386     -0.007412
     11.38576     -2.35996      6.59439        -0.003890      0.005541      0.007084
      9.11455     -0.69869     11.80979         0.012586     -0.005952      0.003747
     11.42098      6.84037      1.21338         0.002560     -0.001330      0.006100
      9.07416     10.60799      5.33384        -0.003802     -0.001190      0.008991
      6.73528      5.19300      6.52781        -0.005777      0.007186     -0.003224
      5.90696      2.10318      8.47342         0.006422      0.001769     -0.006753
     10.56897     -1.23018      7.03722         0.013623      0.001451      0.000997
      8.27307     -0.83457     10.61911         0.020538      0.001093      0.001146
     10.57988      6.70541      2.40594         0.011116      0.008912     -0.007853
      8.25058      9.64491      4.59806         0.010993     -0.000913      0.006135
      5.90719      6.29825      6.04907         0.006188      0.000523     -0.001016
      6.11206      4.24279      7.33292         0.003892     -0.000315     -0.004192
     10.77720     -3.29925      5.76820         0.008980     -0.001235      0.008480
      8.48114     -0.91453     13.03254         0.017921     -0.000870     -0.005122
      1.72883      1.67933      7.72612         0.001183     -0.009027      0.000669
     -0.62324     -1.73467      7.83813         0.001956      0.000758      0.004931
      4.06561      0.01154     10.68219        -0.012735     -0.004041     -0.007476
     -0.57058      7.54689      2.37050         0.007983      0.007171      0.003955
      4.07574      9.25329      5.34712         0.004999     -0.001851      0.001134
      1.73591      5.78385      5.36296         0.000753     -0.000745     -0.003402
     -0.69114      0.82543      8.71221         0.008396     -0.005232     -0.000962
      4.04384     -0.46386      7.91789         0.002771      0.001321      0.001461
      1.70767     -0.46325      9.48545        -0.012182     -0.016029     -0.000884
      4.05067      7.09648      3.56611         0.001451     -0.007491      0.002906
      1.69672      8.42643      4.39399         0.003941      0.001345     -0.006297
     -0.63834      7.02920      5.13844         0.001828      0.004496      0.005921
     -2.29404      2.39473      8.87185         0.000967     -0.010004      0.018705
      2.35753     -1.10151      6.57634         0.002605      0.000047      0.002818
     -0.06347     -1.04835     10.75043        -0.022037      0.014068      0.011044
      2.38477      6.20657      2.35315        -0.010471     -0.000229      0.005369
      0.03924      9.92894      4.21664        -0.010684     -0.001086      0.007844
     -2.30227      6.42096      6.51416        -0.014611     -0.007206     -0.005608
      8.75670      1.72591      7.69898         0.001404     -0.008311     -0.007087
      6.40971     -1.71661      7.70850         0.001217      0.003732      0.008366
     -2.84216      0.08599     10.70066         0.002291      0.003416     -0.004533
      6.41723      7.54309      2.35862         0.000729      0.000600      0.000636
     11.10774      9.27402      5.38285         0.004611     -0.006792      0.013119
      8.75960      5.81889      5.33162         0.003137      0.004541     -0.006810
      6.38491      0.91355      8.68231         0.001197      0.003238      0.013673
     11.06761     -0.41369      7.90737        -0.000361      0.024666     -0.017629
      8.74121     -0.40615      9.48845         0.020774     -0.008923     -0.013900
     11.05146      7.11821      3.54554         0.004684     -0.005128     -0.001109
      8.73553      8.46004      4.37637         0.005242      0.001230     -0.012194
      6.39098      7.07902      5.13031         0.007008      0.007975      0.002877
      4.72530      2.41462      8.84672        -0.015171      0.003098     -0.006190
      9.38875     -1.07171      6.56953        -0.012795     -0.002599      0.001958
      7.09111     -1.31029     10.70584        -0.002799      0.009515      0.001272
      9.39850      6.23071      2.31705        -0.003104      0.014526     -0.007440
      7.06931      9.95425      4.22433        -0.003038     -0.003663      0.006637
      4.72409      6.45995      6.50178        -0.006489      0.005194     -0.000744
     11.64009     -2.40678      9.79908        -0.019606     -0.001539     -0.018406
 -----------------------------------------------------------------------------------
    total drift:                               -0.005465     -0.007508      0.012445


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -856.40458373 eV

  energy  without entropy=     -856.40458372  energy(sigma->0) =     -856.40458373
 


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


    POTLOK:  cpu time    0.5334: real time    0.5336


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


 stress matrix after NEB project (eV)
     -3.01785     -0.85166      0.31567
     -0.85166     -0.79643     -0.26299
      0.31567     -0.26299     -1.53257
  FORCES: max atom, RMS     0.030320    0.012667
  FORCE total and by dimension    0.132247    0.024666
  Stress total and by dimension    3.725419    3.017846
 writing wavefunctions
     LOOP+:  cpu time  142.8655: real time  143.2780
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.305   6.357   5.040  11.701
  2        0.204   6.189   4.948  11.342
  3        0.205   6.188   4.946  11.339
  4        0.202   6.185   4.946  11.332
  5        0.203   6.186   4.946  11.335
  6        0.204   6.188   4.941  11.334
  7        0.200   6.182   4.945  11.327
  8        0.208   6.194   4.947  11.349
  9        0.204   6.188   4.944  11.337
 10        0.202   6.185   4.946  11.333
 11        0.202   6.185   4.944  11.330
 12        0.201   6.185   4.946  11.332
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.638   0.046   0.000   0.684
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.046   0.000   0.684
 20        0.637   0.046   0.000   0.683
 21        0.637   0.046   0.000   0.683
 22        0.638   0.049   0.000   0.687
 23        0.638   0.049   0.000   0.687
 24        0.638   0.049   0.000   0.687
 25        0.856   1.703   0.000   2.559
 26        0.855   1.697   0.000   2.552
 27        0.854   1.697   0.000   2.551
 28        0.855   1.701   0.000   2.556
 29        0.855   1.701   0.000   2.556
 30        0.855   1.700   0.000   2.555
 31        0.868   1.797   0.000   2.665
 32        0.868   1.791   0.000   2.659
 33        0.870   1.791   0.000   2.660
 34        0.858   1.799   0.000   2.656
 35        0.859   1.805   0.000   2.664
 36        0.857   1.802   0.000   2.659
 37        0.859   1.804   0.000   2.663
 38        0.859   1.806   0.000   2.664
 39        0.858   1.802   0.000   2.660
 40        0.858   1.685   0.000   2.543
 41        0.860   1.689   0.000   2.550
 42        0.860   1.690   0.000   2.550
 43        0.861   1.691   0.000   2.552
 44        0.861   1.690   0.000   2.550
 45        0.860   1.689   0.000   2.549
 46        0.878   1.762   0.000   2.639
 47        0.879   1.766   0.000   2.644
 48        0.878   1.765   0.000   2.644
 49        0.856   1.702   0.000   2.558
 50        0.855   1.699   0.000   2.554
 51        0.853   1.692   0.000   2.546
 52        0.855   1.700   0.000   2.555
 53        0.854   1.696   0.000   2.550
 54        0.855   1.701   0.000   2.556
 55        0.869   1.797   0.000   2.666
 56        0.869   1.796   0.000   2.665
 57        0.868   1.796   0.000   2.664
 58        0.859   1.807   0.000   2.666
 59        0.860   1.807   0.000   2.667
 60        0.858   1.798   0.000   2.656
 61        0.859   1.803   0.000   2.662
 62        0.858   1.803   0.000   2.661
 63        0.859   1.807   0.000   2.665
 64        0.861   1.690   0.000   2.551
 65        0.861   1.693   0.000   2.555
 66        0.861   1.690   0.000   2.551
 67        0.860   1.688   0.000   2.548
 68        0.860   1.688   0.000   2.548
 69        0.861   1.690   0.000   2.551
 70        0.879   1.766   0.000   2.645
 71        0.879   1.766   0.000   2.645
 72        0.878   1.765   0.000   2.643
 73        1.550   3.577   0.000   5.127
 74        1.551   3.558   0.000   5.110
 75        1.550   3.573   0.000   5.122
 76        1.550   3.572   0.000   5.122
 77        1.550   3.573   0.000   5.123
 78        1.549   3.571   0.000   5.121
 79        1.564   3.582   0.000   5.146
 80        1.564   3.598   0.000   5.162
 81        1.566   3.602   0.000   5.168
 82        1.565   3.597   0.000   5.161
 83        1.564   3.599   0.000   5.162
 84        1.564   3.596   0.000   5.160
 85        1.569   3.582   0.000   5.150
 86        1.567   3.579   0.000   5.146
 87        1.568   3.567   0.000   5.135
 88        1.568   3.578   0.000   5.146
 89        1.568   3.578   0.000   5.146
 90        1.568   3.577   0.000   5.145
 91        1.551   3.574   0.000   5.125
 92        1.550   3.573   0.000   5.123
 93        1.554   3.548   0.000   5.103
 94        1.550   3.572   0.000   5.122
 95        1.550   3.569   0.000   5.119
 96        1.550   3.573   0.000   5.123
 97        1.564   3.598   0.000   5.162
 98        1.568   3.591   0.000   5.159
 99        1.564   3.603   0.000   5.167
100        1.563   3.598   0.000   5.161
101        1.564   3.597   0.000   5.161
102        1.564   3.598   0.000   5.162
103        1.568   3.578   0.000   5.145
104        1.568   3.578   0.000   5.145
105        1.567   3.577   0.000   5.144
106        1.568   3.575   0.000   5.144
107        1.568   3.577   0.000   5.144
108        1.568   3.579   0.000   5.147
109        1.604   3.301   0.000   4.905
------------------------------------------------
tot      109.352 290.863  59.440 459.655
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.016   2.596   2.622
  2        0.028   0.035   4.315   4.378
  3       -0.030  -0.034  -4.329  -4.392
  4        0.028   0.033   4.327   4.388
  5       -0.028  -0.034  -4.325  -4.387
  6        0.029   0.033   4.305   4.367
  7       -0.028  -0.034  -4.332  -4.393
  8       -0.029  -0.034  -4.311  -4.375
  9        0.028   0.034   4.310   4.373
 10       -0.029  -0.033  -4.326  -4.388
 11        0.028   0.033   4.325   4.386
 12       -0.028  -0.034  -4.328  -4.390
 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  -0.004   0.000  -0.004
 26       -0.001  -0.002   0.000  -0.003
 27       -0.001  -0.002   0.000  -0.003
 28       -0.001  -0.001   0.000  -0.001
 29       -0.001  -0.001   0.000  -0.002
 30        0.000  -0.004   0.000  -0.004
 31       -0.000   0.004   0.000   0.004
 32       -0.000  -0.004   0.000  -0.004
 33       -0.000  -0.007   0.000  -0.008
 34       -0.000   0.003   0.000   0.003
 35        0.000   0.002   0.000   0.002
 36       -0.001  -0.003   0.000  -0.004
 37        0.000   0.002   0.000   0.002
 38       -0.000  -0.002   0.000  -0.002
 39        0.001   0.005   0.000   0.006
 40       -0.003  -0.014   0.000  -0.017
 41       -0.002  -0.011   0.000  -0.013
 42        0.002   0.010   0.000   0.012
 43       -0.002  -0.011   0.000  -0.013
 44        0.002   0.011   0.000   0.013
 45       -0.002  -0.011   0.000  -0.013
 46       -0.000  -0.005   0.000  -0.005
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.002   0.000   0.002
 50        0.001   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52        0.001   0.002   0.000   0.002
 53        0.001   0.000   0.000   0.001
 54       -0.000   0.003   0.000   0.003
 55        0.000  -0.004   0.000  -0.004
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.001  -0.006   0.000  -0.006
 59       -0.000  -0.002   0.000  -0.002
 60        0.000  -0.001   0.000  -0.001
 61       -0.000  -0.005   0.000  -0.006
 62        0.000   0.002   0.000   0.002
 63       -0.001  -0.006   0.000  -0.006
 64        0.002   0.011   0.000   0.013
 65        0.001   0.010   0.000   0.011
 66       -0.002  -0.012   0.000  -0.014
 67        0.002   0.011   0.000   0.013
 68       -0.002  -0.012   0.000  -0.014
 69        0.002   0.010   0.000   0.012
 70        0.000   0.004   0.000   0.004
 71        0.000  -0.000   0.000  -0.000
 72        0.000   0.001   0.000   0.001
 73       -0.001   0.002   0.000   0.001
 74       -0.001  -0.011   0.000  -0.012
 75        0.000  -0.005   0.000  -0.005
 76        0.000  -0.006   0.000  -0.006
 77        0.000  -0.006   0.000  -0.006
 78       -0.000   0.003   0.000   0.003
 79       -0.005  -0.027   0.000  -0.032
 80        0.001   0.015   0.000   0.016
 81       -0.001  -0.019   0.000  -0.020
 82        0.001   0.013   0.000   0.014
 83       -0.001  -0.014   0.000  -0.014
 84        0.001   0.015   0.000   0.015
 85       -0.003  -0.027   0.000  -0.030
 86       -0.003  -0.025   0.000  -0.028
 87        0.001  -0.004   0.000  -0.002
 88       -0.003  -0.025   0.000  -0.028
 89        0.003   0.025   0.000   0.028
 90       -0.003  -0.024   0.000  -0.028
 91        0.000  -0.001   0.000  -0.001
 92       -0.000   0.004   0.000   0.003
 93       -0.001  -0.010   0.000  -0.011
 94       -0.000   0.006   0.000   0.006
 95       -0.000   0.003   0.000   0.003
 96        0.000  -0.003   0.000  -0.003
 97       -0.001  -0.015   0.000  -0.016
 98       -0.000  -0.008   0.000  -0.008
 99        0.001   0.014   0.000   0.015
100       -0.001  -0.014   0.000  -0.015
101        0.001   0.014   0.000   0.014
102       -0.001  -0.015   0.000  -0.016
103        0.003   0.025   0.000   0.029
104        0.003   0.025   0.000   0.029
105       -0.003  -0.027   0.000  -0.031
106        0.003   0.024   0.000   0.027
107       -0.003  -0.025   0.000  -0.029
108        0.003   0.024   0.000   0.028
109        0.002   0.134   0.000   0.136
------------------------------------------------
tot       -0.032  -0.016  -1.774  -1.822
 

 total amount of memory used by VASP on root node   201324. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30076. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     101337. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      236.448
                            User time (sec):      233.674
                          System time (sec):        2.774
                         Elapsed time (sec):      239.204
  
                   Maximum memory used (kb):      405212.
                   Average memory used (kb):           0.
  
                          Minor page faults:        98496
                          Major page faults:            8
                 Voluntary context switches:         7109
