 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.13  10:45:50
 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  0.057  0.302  0.722- 110 1.80  80 2.04  94 2.06  88 2.08  75 2.12  99 2.19   8 3.02   3 3.09

   2  0.412  0.416  0.693- 104 2.04  74 2.07  81 2.09  82 2.15  76 2.16   7 3.03   3 3.04
   3  0.203  0.273  0.584-  75 2.03  87 2.03  82 2.08  74 2.12  80 2.21   2 3.04   1 3.09
   4  0.411  0.690  0.419- 109 2.03  79 2.08  83 2.09  84 2.14  78 2.19   5 3.03  12 3.08
   5  0.203  0.582  0.276-  89 2.04  77 2.07  84 2.09  85 2.16  79 2.17   4 3.03   6 3.04
   6  0.066  0.725  0.310-  90 2.04  96 2.07  85 2.10 101 2.15  77 2.18  10 3.01   5 3.04
   7  0.567  0.309  0.727- 106 2.05  76 2.07  98 2.09  81 2.16  93 2.17   2 3.03   9 3.04
   8  0.909  0.416  0.690-  86 2.03  92 2.05  99 2.09 100 2.13  94 2.17   9 3.02   1 3.02
   9  0.702  0.274  0.582- 105 2.04  93 2.06 100 2.09  92 2.17  98 2.17   8 3.02   7 3.04
  10  0.913  0.693  0.418-  91 2.05  97 2.07 101 2.10 102 2.16  96 2.16   6 3.01  11 3.04
  11  0.704  0.584  0.275-  95 2.06 107 2.06 102 2.09  97 2.16 103 2.18  10 3.04  12 3.04
  12  0.567  0.726  0.309- 108 2.05  78 2.05 103 2.08  95 2.16  83 2.18  11 3.04   4 3.08
  13  0.356  0.478  0.483-  32 1.09
  14  0.118  0.004  0.520-  33 1.09
  15  0.120  0.517  1.000-  34 1.09
  16  0.052  0.576  0.581-  47 1.09
  17  0.264  0.999  0.422-  48 1.09
  18  0.264  0.424  0.002-  49 1.09
  19  0.860  0.485  0.485-  56 1.09
  20  0.619  1.000  0.515-  57 1.09
  21  0.618  0.515  0.001-  58 1.09
  22  0.555  0.584  0.583-  71 1.09
  23  0.764  0.999  0.414-  72 1.09
  24  0.767  0.417  0.998-  73 1.09
  25  0.988  0.235  0.816- 110 0.98
  26  0.247  0.465  0.564-  74 1.34  32 1.40  35 1.44
  27  0.014  0.096  0.529-  75 1.34  33 1.40  60 1.44
  28  0.468  0.437  0.907-  76 1.34  58 1.40  37 1.44
  29  0.017  0.530  0.094-  77 1.34  34 1.41  62 1.44
  30  0.469  0.905  0.436-  78 1.34  57 1.41  39 1.44
  31  0.248  0.560  0.470-  79 1.34  32 1.40  40 1.44
  32  0.290  0.500  0.505-  13 1.09  26 1.40  31 1.40
  33  0.040  0.002  0.495-  14 1.09  27 1.40  54 1.41
  34  0.043  0.494  0.999-  15 1.09  52 1.41  29 1.41
  35  0.159  0.493  0.593-  47 1.40  26 1.44  41 1.47
  36  0.413  0.093  0.503-  48 1.39  51 1.44  42 1.46
  37  0.365  0.411  0.908-  49 1.39  28 1.44  43 1.47
  38  0.412  0.503  0.095-  49 1.39  53 1.44  44 1.46
  39  0.366  0.905  0.409-  48 1.39  30 1.44  45 1.46
  40  0.159  0.587  0.499-  47 1.39  31 1.44  46 1.46
  41  0.103  0.460  0.651-  86 1.27  80 1.31  35 1.47
  42  0.375  0.184  0.539-  87 1.28  81 1.30  36 1.46
  43  0.280  0.357  0.816-  88 1.27  82 1.30  37 1.47
  44  0.375  0.538  0.187-  89 1.28  83 1.30  38 1.46
  45  0.282  0.814  0.354-  90 1.28  84 1.30  39 1.46
  46  0.104  0.644  0.463-  91 1.28  85 1.30  40 1.46
  47  0.119  0.555  0.560-  16 1.09  40 1.39  35 1.40
  48  0.342  0.999  0.443-  17 1.09  36 1.39  39 1.39
  49  0.341  0.444  0.002-  18 1.09  37 1.39  38 1.39
  50  0.749  0.471  0.564-  92 1.34  56 1.40  59 1.44
  51  0.516  0.094  0.531-  93 1.34  57 1.40  36 1.44
  52  0.971  0.437  0.904-  94 1.34  34 1.41  61 1.44
  53  0.515  0.531  0.096-  95 1.34  58 1.40  38 1.44
  54  0.969  0.907  0.436-  96 1.34  33 1.41  63 1.44
  55  0.751  0.566  0.471-  97 1.34  56 1.40  64 1.44
  56  0.793  0.507  0.507-  19 1.09  55 1.40  50 1.40
  57  0.541  0.999  0.494-  20 1.09  51 1.40  30 1.41
  58  0.540  0.494  0.001-  21 1.09  53 1.40  28 1.40
  59  0.661  0.500  0.593-  71 1.39  50 1.44  65 1.46
  60  0.911  0.095  0.498-  72 1.39  27 1.44  66 1.46
  61  0.868  0.406  0.905-  73 1.39  52 1.44  67 1.46
  62  0.914  0.500  0.093-  73 1.39  29 1.44  68 1.47
  63  0.866  0.907  0.406-  72 1.39  54 1.44  69 1.46
  64  0.663  0.595  0.501-  71 1.39  55 1.44  70 1.46
  65  0.606  0.463  0.649- 104 1.28  98 1.30  59 1.46
  66  0.873  0.186  0.532- 105 1.28  99 1.30  60 1.46
  67  0.784  0.351  0.813- 106 1.28 100 1.30  61 1.46
  68  0.876  0.537  0.185- 107 1.28 101 1.30  62 1.47
  69  0.783  0.815  0.350- 108 1.28 102 1.30  63 1.46
  70  0.607  0.651  0.465- 109 1.28 103 1.30  64 1.46
  71  0.622  0.562  0.561-  22 1.09  59 1.39  64 1.39
  72  0.842  0.000  0.437-  23 1.09  60 1.39  63 1.39
  73  0.845  0.439  0.999-  24 1.09  62 1.39  61 1.39
  74  0.288  0.404  0.590-  26 1.34   2 2.07   3 2.12
  75  0.084  0.184  0.590-  27 1.34   3 2.03   1 2.12
  76  0.496  0.411  0.820-  28 1.34   7 2.07   2 2.16
  77  0.088  0.592  0.181-  29 1.34   5 2.07   6 2.18
  78  0.497  0.818  0.411-  30 1.34  12 2.05   4 2.19
  79  0.289  0.586  0.409-  31 1.34   4 2.08   5 2.17
  80  0.128  0.390  0.671-  41 1.31   1 2.04   3 2.21
  81  0.436  0.272  0.608-  42 1.30   2 2.09   7 2.16
  82  0.300  0.334  0.728-  43 1.30   3 2.08   2 2.15
  83  0.437  0.606  0.275-  44 1.30   4 2.09  12 2.18
  84  0.299  0.727  0.338-  45 1.30   5 2.09   4 2.14
  85  0.131  0.663  0.395-  46 1.30   6 2.10   5 2.16
  86  0.031  0.497  0.679-  41 1.27   8 2.03
  87  0.284  0.177  0.504-  42 1.28   3 2.03
  88  0.192  0.336  0.824-  43 1.27   1 2.08
  89  0.284  0.503  0.181-  44 1.28   5 2.04
  90  0.194  0.820  0.326-  45 1.28   6 2.04
  91  0.030  0.673  0.498-  46 1.28  10 2.05
  92  0.789  0.408  0.588-  50 1.34   8 2.05   9 2.17
  93  0.587  0.181  0.593-  51 1.34   9 2.06   7 2.17
  94  1.000  0.417  0.819-  52 1.34   1 2.06   8 2.17
  95  0.587  0.592  0.182-  53 1.34  11 2.06  12 2.16
  96  0.998  0.821  0.413-  54 1.34   6 2.07  10 2.16
  97  0.791  0.591  0.409-  55 1.34  10 2.07  11 2.16
  98  0.632  0.394  0.667-  65 1.30   7 2.09   9 2.17
  99  0.934  0.275  0.597-  66 1.30   8 2.09   1 2.19
 100  0.801  0.333  0.726-  67 1.30   9 2.09   8 2.13
 101  0.936  0.606  0.272-  68 1.30  10 2.10   6 2.15
 102  0.801  0.728  0.333-  69 1.30  11 2.09  10 2.16
 103  0.634  0.670  0.396-  70 1.30  12 2.08  11 2.18
 104  0.531  0.497  0.676-  65 1.28   2 2.04
 105  0.781  0.178  0.500-  66 1.28   9 2.04
 106  0.696  0.323  0.821-  67 1.28   7 2.05
 107  0.784  0.503  0.177-  68 1.28  11 2.06
 108  0.695  0.821  0.322-  69 1.28  12 2.05
 109  0.533  0.679  0.499-  70 1.28   4 2.03
 110  0.992  0.207  0.745-  25 0.98   1 1.80
 

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 =    110
   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  13  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 =     583.0000    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.               =      25.06       169.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.975419  1.843275 12.945157  0.951442
  Thomas-Fermi vector in A             =   2.105957
 
 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           58
 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) 
   0.05678940  0.30238336  0.72164872
   0.41175941  0.41636401  0.69253360
   0.20323697  0.27259226  0.58355106
   0.41086066  0.69024117  0.41864401
   0.20264632  0.58150542  0.27613021
   0.06633442  0.72490219  0.31022067
   0.56665149  0.30878705  0.72671522
   0.90865239  0.41649871  0.69002333
   0.70192480  0.27378086  0.58195466
   0.91265900  0.69284964  0.41763439
   0.70439155  0.58384478  0.27529371
   0.56661846  0.72611994  0.30894677
   0.35624841  0.47756845  0.48282781
   0.11775837  0.00368943  0.51961775
   0.12031791  0.51733537  0.99986748
   0.05198314  0.57613101  0.58089984
   0.26424908  0.99924406  0.42243048
   0.26354054  0.42406499  0.00179863
   0.85960559  0.48484272  0.48457971
   0.61910232  0.99954699  0.51476651
   0.61791723  0.51511817  0.00095370
   0.55516030  0.58357194  0.58269847
   0.76409061  0.99927614  0.41386861
   0.76674220  0.41682924  0.99792907
   0.98762205  0.23457399  0.81629814
   0.24720279  0.46512501  0.56421426
   0.01389648  0.09604831  0.52869976
   0.46765800  0.43692230  0.90686312
   0.01734889  0.52959521  0.09383667
   0.46884624  0.90505484  0.43633845
   0.24783973  0.55959023  0.46982299
   0.28976970  0.50024749  0.50510002
   0.04005065  0.00249268  0.49513249
   0.04256061  0.49433088  0.99939831
   0.15885160  0.49348670  0.59310647
   0.41277299  0.09295288  0.50310912
   0.36452612  0.41146567  0.90754412
   0.41240057  0.50302999  0.09541392
   0.36587752  0.90538186  0.40940344
   0.15899291  0.58745607  0.49853288
   0.10340160  0.45965804  0.65105788
   0.37508036  0.18449297  0.53882586
   0.28035237  0.35737277  0.81583776
   0.37531131  0.53770928  0.18746805
   0.28239917  0.81373052  0.35427254
   0.10420412  0.64444088  0.46327729
   0.11908515  0.55457971  0.55975829
   0.34221009  0.99917387  0.44250113
   0.34146687  0.44399685  0.00158108
   0.74946478  0.47079278  0.56442722
   0.51588608  0.09367346  0.53081399
   0.97101354  0.43657736  0.90444324
   0.51539718  0.53052753  0.09563300
   0.96897976  0.90740278  0.43597842
   0.75076448  0.56628193  0.47133589
   0.79301456  0.50726768  0.50672323
   0.54105594  0.99943019  0.49403631
   0.53998917  0.49429708  0.00115900
   0.66124611  0.49983760  0.59322597
   0.91136313  0.09480367  0.49789938
   0.86837061  0.40626844  0.90457423
   0.91429024  0.50046251  0.09286688
   0.86635202  0.90691663  0.40559246
   0.66255533  0.59507648  0.50063486
   0.60553268  0.46320038  0.64856217
   0.87313756  0.18627329  0.53226178
   0.78419366  0.35057764  0.81315284
   0.87578532  0.53687384  0.18450353
   0.78318840  0.81473956  0.35009999
   0.60743267  0.65129704  0.46492808
   0.62225873  0.56206203  0.56145120
   0.84198071  0.00035633  0.43657822
   0.84466510  0.43860088  0.99851585
   0.28824573  0.40406487  0.59004160
   0.08428992  0.18396389  0.59046215
   0.49621549  0.41119000  0.82008155
   0.08834331  0.59159584  0.18094916
   0.49652783  0.81807348  0.41079148
   0.28932259  0.58567931  0.40910239
   0.12782489  0.38996656  0.67072024
   0.43582980  0.27196687  0.60795359
   0.29952107  0.33388896  0.72803125
   0.43667345  0.60605148  0.27486857
   0.29925974  0.72658348  0.33772637
   0.13123745  0.66312687  0.39452951
   0.03079354  0.49687982  0.67858656
   0.28360470  0.17710562  0.50392187
   0.19171029  0.33607735  0.82353556
   0.28392896  0.50295360  0.18070787
   0.19449508  0.82028507  0.32571279
   0.03018949  0.67265850  0.49770098
   0.78893019  0.40750378  0.58777569
   0.58698605  0.18082546  0.59269205
   0.99999005  0.41676694  0.81855562
   0.58714230  0.59182774  0.18248045
   0.99777776  0.82096988  0.41299304
   0.79115826  0.59076553  0.40899208
   0.63230792  0.39413173  0.66676524
   0.93445722  0.27500520  0.59680178
   0.80077329  0.33276098  0.72566423
   0.93644245  0.60625653  0.27203044
   0.80105566  0.72784615  0.33319839
   0.63433559  0.66951691  0.39603092
   0.53079969  0.49699766  0.67566953
   0.78061354  0.17771123  0.49985811
   0.69638400  0.32346864  0.82064994
   0.78418877  0.50288107  0.17731437
   0.69494411  0.82069566  0.32185355
   0.53300329  0.67868090  0.49928588
   0.99166013  0.20749367  0.74544685
 
 position of ions in cartesian coordinates  (Angst):
  -1.59476000 -0.87868000  9.42068000
   3.17977000  1.05855000  9.04060000
   0.84865000 -0.28740000  7.61790000
   3.16718000  7.24961000  5.46514000
   0.83686000  6.68431000  3.60471000
  -1.48698000  8.58877000  4.04974000
   5.52092000 -0.82033000  9.48682000
  10.14609000  1.07949000  9.00783000
   7.83552000 -0.25746000  7.59706000
  10.19294000  7.29653000  5.45196000
   7.86210000  6.72587000  3.59379000
   5.52143000  8.61672000  4.03311000
   2.74876000  3.56073000  6.30302000
   0.42814000 -3.85867000  6.78329000
  -1.85598317  0.26523732 13.05265468
  -1.97256000  4.30748000  7.58329000
   0.38322000 11.87835000  5.51457000
   2.69775000  6.37792000  0.02348000
   9.77902000  3.65717000  6.32589000
   5.13798161 11.18734920  6.71996000
   7.45150000  7.75663000  0.01245000
   5.05468000  4.40608000  7.60677000
   7.40521000 11.94333000  5.40280000
   7.43865000 -1.23498000 13.02735000
  11.38226000 -2.61369000 10.65627000
   1.06026000  2.76010000  7.36547000
  -1.26361000 -2.53506000  6.90185000
   3.41456000 -0.24614000 11.83854000
  -1.21222000  7.27514000  1.22498000
   3.43674000 10.35397000  5.69613000
   1.06900000  4.89492000  6.13325000
   1.71256000  3.73477000  6.59377000
  -0.60049000 -3.69226000  6.46365000
  -2.89046000 -0.07795000 13.04653000
  -0.31106000  2.96992000  7.74264000
   4.39105000 -2.38894000  6.56778000
   2.02766000 -0.63495000 11.84743000
   4.38023000  6.86287000  1.24557000
   2.05640000 10.56180000  5.34451000
  -0.30768000  5.09864000  6.50804000
  -1.14414000  2.02351000  8.49916000
   3.56598000 -1.27831000  7.03404000
   1.18883000 -0.75941000 10.65026000
   3.56484000  6.69211000  2.44728000
   1.22961000  9.59574000  4.62481000
  -1.12592000  6.22309000  6.04780000
  -0.93290000  4.14192000  7.30730000
   1.42866000 11.72610000  5.77658000
   3.74337000  6.67997000  0.02064000
   8.08252000  2.84392000  7.36825000
   5.76917000 -2.58678000  6.92945000
  10.47232000 -0.23311000 11.80695000
   5.75837000  7.27566000  1.24843000
  10.43827000 10.39207000  5.69143000
   8.09512000  4.98438000  6.15300000
   8.74214000  3.82835000  6.61496000
   4.09332161 11.34174920  6.44934000
   6.40796000  7.44127000  0.01513000
   6.71168000  3.06474000  7.74420000
  11.38344000 -2.32180000  6.49977000
   9.10488000 -0.69091000 11.80866000
  11.42294000  6.84336000  1.21232000
   9.07266000 10.61364000  5.29476000
   6.72383000  5.19766000  6.53548000
   5.88757000  2.09570000  8.46658000
  10.55423000 -1.20203000  6.94835000
   8.26907000 -0.84160000 10.61521000
  10.58465000  6.70185000  2.40858000
   8.25235000  9.64238000  4.57034000
   5.90375000  6.31399000  6.06935000
   6.09444000  4.24194000  7.32940000
  10.77509000 -3.28337000  5.69926000
   8.47805000 -0.91126000 13.03501000
   1.71746000  1.64525000  7.70263000
  -0.62688000 -1.67526000  7.70812000
   4.07724000  0.01975000 10.70566000
  -0.56575000  7.55339000  2.36218000
   4.08719000  9.23544000  5.36263000
   1.73095000  5.74554000  5.34058000
  -0.68522000  0.82501000  8.75584000
   4.05145000 -0.48065000  7.93646000
   1.71713000 -0.45191000  9.50400000
   4.06090000  7.06377000  3.58824000
   1.70785000  8.40691000  4.40881000
  -0.63037000  7.02260000  5.15034000
  -2.31242000  2.37714000  8.85853000
   2.38325000 -1.12672000  6.57839000
  -0.02118000 -1.13836000 10.75075000
   2.38161000  6.21920000  2.35903000
   0.04956000  9.90967000  4.25198000
  -2.30898000  6.38907000  6.49718000
   8.72861000  1.71415000  7.67305000
   6.41731000 -1.73936000  7.73723000
  11.12496000  0.11530000 10.68574000
   6.41761000  7.54535000  2.38217000
  11.09710000  9.26251000  5.39137000
   8.74935000  5.82303000  5.33914000
   6.38139000  0.91758000  8.70421000
  11.05546000 -0.35085000  7.79088000
   8.74713000 -0.45108000  9.47310000
  11.06811000  7.08824000  3.55119000
   8.74493000  8.46005000  4.34970000
   6.39891000  7.10760000  5.16994000
   4.69850000  2.40089000  8.82045000
   9.35372000 -1.08698000  6.52534000
   7.08476000 -1.30666000 10.71308000
   9.39764000  6.24367000  2.31473000
   7.06820000  9.94493000  4.20160000
   4.71698000  6.46790000  6.51787000
  11.66742000 -2.48812000  9.73135000
 


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


 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   201443. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30195. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     101337. kBytes
 
     INWAV:  cpu time   13.1070: real time   13.1223
 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          779 (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    0.0055: real time    0.0056


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


    POTLOK:  cpu time    0.4609: real time    0.4630
    SETDIJ:  cpu time    0.0258: real time    0.0258
    TRIAL :  cpu time   18.5390: real time   18.5701
    CORREC:  cpu time    5.9509: real time    6.0629
    CHARGE:  cpu time    1.4070: real time    1.4075
    --------------------------------------------
      LOOP:  cpu time   26.4283: real time   26.5742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8523518E+03  (-0.8268014E-06)
 number of electron     583.0000018 magnetization      -0.9999997
 augmentation part      117.2214047 magnetization      -0.4964988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       631.89744217
  Ewald energy   TEWEN  =     32117.48211750
  -Hartree energ DENC   =    -74384.98181038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2583.72486703
  PAW double counting   =     60984.41352573   -61741.04555448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8569.69286629
  atomic energy  EATOM  =     47525.85046671
  ---------------------------------------------------
  free energy    TOTEN  =      -852.35181201 eV

  energy without entropy =     -852.35181201  energy(sigma->0) =     -852.35181201


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




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


    POTLOK:  cpu time    0.4541: real time    0.4542
    SETDIJ:  cpu time    0.0238: real time    0.0238
    TRIAL :  cpu time   17.9752: real time   17.9930
    CORREC:  cpu time    5.9904: real time    5.9942
    CHARGE:  cpu time    1.3904: real time    1.3909
    --------------------------------------------
      LOOP:  cpu time   25.8349: real time   25.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8242350E-06  (-0.5227374E-06)
 number of electron     583.0000018 magnetization      -0.9999997
 augmentation part      117.2214123 magnetization      -0.4964998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       631.89744217
  Ewald energy   TEWEN  =     32117.48211750
  -Hartree energ DENC   =    -74384.96373107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2583.72475346
  PAW double counting   =     60984.40603586   -61741.03750650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8569.71139096
  atomic energy  EATOM  =     47525.85046671
  ---------------------------------------------------
  free energy    TOTEN  =      -852.35181283 eV

  energy without entropy =     -852.35181283  energy(sigma->0) =     -852.35181283


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


  average scaling for gradient   1.0136


 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 -77.0476       2 -75.9137       3 -75.8493       4 -75.9279       5 -75.9380
       6 -75.9667       7 -75.9323       8 -75.9089       9 -75.9152      10 -75.9399
      11 -75.9279      12 -75.8856      13 -39.3041      14 -39.2505      15 -39.2973
      16 -39.2496      17 -39.2182      18 -39.1999      19 -39.2851      20 -39.2403
      21 -39.2746      22 -39.2224      23 -39.1561      24 -39.2587      25 -41.3364
      26 -57.7381      27 -57.6565      28 -57.6911      29 -57.7500      30 -57.6861
      31 -57.7192      32 -55.8290      33 -55.7891      34 -55.8818      35 -56.3345
      36 -56.2334      37 -56.2328      38 -56.2378      39 -56.2472      40 -56.2925
      41 -59.2385      42 -59.1051      43 -59.0478      44 -59.1020      45 -59.1439
      46 -59.1377      47 -56.2999      48 -56.2442      49 -56.2257      50 -57.6970
      51 -57.6861      52 -57.7552      53 -57.6866      54 -57.6674      55 -57.6970
      56 -55.8056      57 -55.7831      58 -55.7955      59 -56.2582      60 -56.1932
      61 -56.3395      62 -56.3271      63 -56.2252      64 -56.2483      65 -59.1243
      66 -59.0359      67 -59.1613      68 -59.1652      69 -59.0938      70 -59.0993
      71 -56.2548      72 -56.1850      73 -56.3075      74 -77.7541      75 -77.7998
      76 -77.6715      77 -77.6839      78 -77.6404      79 -77.6630      80 -78.3385
      81 -78.1165      82 -78.0549      83 -78.0963      84 -78.1669      85 -78.1368
      86 -77.8067      87 -77.7048      88 -77.6388      89 -77.7091      90 -77.7464
      91 -77.7333      92 -77.6910      93 -77.6672      94 -77.7583      95 -77.6798
      96 -77.6579      97 -77.6844      98 -78.1145      99 -78.0249     100 -78.1757
     101 -78.1573     102 -78.1046     103 -78.0817     104 -77.7284     105 -77.6552
     106 -77.7420     107 -77.7419     108 -77.6854     109 -77.7101     110 -77.0419
 
 
 
 E-fermi :  -1.4133     XC(G=0):  -4.7327     alpha+bet : -3.7780


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.4271      1.00000
      2     -52.1321      1.00000
      3     -52.0166      1.00000
      4     -51.7086      1.00000
      5     -51.6707      1.00000
      6     -51.6704      1.00000
      7     -51.6614      1.00000
      8     -51.6569      1.00000
      9     -51.5255      1.00000
     10     -51.4911      1.00000
     11     -51.4860      1.00000
     12     -51.4755      1.00000
     13     -51.4708      1.00000
     14     -51.4689      1.00000
     15     -51.4450      1.00000
     16     -51.4415      1.00000
     17     -51.4262      1.00000
     18     -51.4252      1.00000
     19     -46.9500      1.00000
     20     -46.9488      1.00000
     21     -46.9387      1.00000
     22     -46.9212      1.00000
     23     -46.8953      1.00000
     24     -46.8609      1.00000
     25     -46.7736      1.00000
     26     -46.7718      1.00000
     27     -46.7608      1.00000
     28     -46.7535      1.00000
     29     -46.7146      1.00000
     30     -46.7051      1.00000
     31     -46.7029      1.00000
     32     -46.6993      1.00000
     33     -46.6961      1.00000
     34     -46.6878      1.00000
     35     -46.6577      1.00000
     36     -46.6316      1.00000
     37     -24.4769      1.00000
     38     -24.4676      1.00000
     39     -24.4333      1.00000
     40     -24.4242      1.00000
     41     -24.3759      1.00000
     42     -24.3722      1.00000
     43     -24.3334      1.00000
     44     -24.3233      1.00000
     45     -24.3094      1.00000
     46     -24.2857      1.00000
     47     -24.2775      1.00000
     48     -24.2647      1.00000
     49     -22.7802      1.00000
     50     -22.7409      1.00000
     51     -22.7259      1.00000
     52     -22.7113      1.00000
     53     -22.6972      1.00000
     54     -22.6913      1.00000
     55     -22.6488      1.00000
     56     -22.6237      1.00000
     57     -22.6185      1.00000
     58     -22.5992      1.00000
     59     -22.5916      1.00000
     60     -22.5794      1.00000
     61     -22.1066      1.00000
     62     -22.0491      1.00000
     63     -22.0373      1.00000
     64     -22.0275      1.00000
     65     -22.0111      1.00000
     66     -21.9978      1.00000
     67     -21.9929      1.00000
     68     -21.9883      1.00000
     69     -21.9725      1.00000
     70     -21.9569      1.00000
     71     -21.9465      1.00000
     72     -21.9194      1.00000
     73     -20.8574      1.00000
     74     -18.3595      1.00000
     75     -18.3351      1.00000
     76     -18.3212      1.00000
     77     -18.3109      1.00000
     78     -18.2950      1.00000
     79     -18.2654      1.00000
     80     -16.0166      1.00000
     81     -15.9963      1.00000
     82     -15.9682      1.00000
     83     -15.9479      1.00000
     84     -15.9210      1.00000
     85     -15.8980      1.00000
     86     -15.8241      1.00000
     87     -15.8112      1.00000
     88     -15.7945      1.00000
     89     -15.7821      1.00000
     90     -15.7714      1.00000
     91     -15.7447      1.00000
     92     -13.0647      1.00000
     93     -13.0285      1.00000
     94     -12.9717      1.00000
     95     -12.9543      1.00000
     96     -12.8715      1.00000
     97     -12.8552      1.00000
     98     -12.8232      1.00000
     99     -12.7793      1.00000
    100     -12.7648      1.00000
    101     -12.7424      1.00000
    102     -12.7300      1.00000
    103     -12.7157      1.00000
    104     -11.9100      1.00000
    105     -11.8926      1.00000
    106     -11.8830      1.00000
    107     -11.8637      1.00000
    108     -11.8400      1.00000
    109     -11.8215      1.00000
    110     -11.2520      1.00000
    111     -11.1800      1.00000
    112     -11.0851      1.00000
    113     -11.0479      1.00000
    114     -10.9309      1.00000
    115     -10.8967      1.00000
    116     -10.4227      1.00000
    117     -10.3821      1.00000
    118     -10.3447      1.00000
    119     -10.3228      1.00000
    120     -10.2403      1.00000
    121     -10.1707      1.00000
    122     -10.0472      1.00000
    123     -10.0106      1.00000
    124      -9.9644      1.00000
    125      -9.9217      1.00000
    126      -9.8757      1.00000
    127      -9.8685      1.00000
    128      -9.8478      1.00000
    129      -9.7055      1.00000
    130      -9.6890      1.00000
    131      -9.6539      1.00000
    132      -9.6292      1.00000
    133      -9.4744      1.00000
    134      -9.3503      1.00000
    135      -9.3364      1.00000
    136      -9.3239      1.00000
    137      -9.2947      1.00000
    138      -9.2521      1.00000
    139      -9.2327      1.00000
    140      -9.0998      1.00000
    141      -9.0182      1.00000
    142      -8.9941      1.00000
    143      -8.9739      1.00000
    144      -8.9605      1.00000
    145      -8.9422      1.00000
    146      -8.8475      1.00000
    147      -8.8097      1.00000
    148      -8.7772      1.00000
    149      -8.7640      1.00000
    150      -8.7357      1.00000
    151      -8.7140      1.00000
    152      -8.6638      1.00000
    153      -8.5867      1.00000
    154      -8.5609      1.00000
    155      -8.5474      1.00000
    156      -8.5379      1.00000
    157      -8.4694      1.00000
    158      -8.3768      1.00000
    159      -8.3338      1.00000
    160      -8.2962      1.00000
    161      -8.1799      1.00000
    162      -8.1540      1.00000
    163      -8.1127      1.00000
    164      -8.0574      1.00000
    165      -7.8043      1.00000
    166      -7.7774      1.00000
    167      -7.7290      1.00000
    168      -7.7148      1.00000
    169      -7.6952      1.00000
    170      -7.6768      1.00000
    171      -7.6573      1.00000
    172      -7.6272      1.00000
    173      -7.6041      1.00000
    174      -7.5826      1.00000
    175      -7.5715      1.00000
    176      -7.5559      1.00000
    177      -7.5196      1.00000
    178      -7.5112      1.00000
    179      -7.4852      1.00000
    180      -7.4693      1.00000
    181      -7.4552      1.00000
    182      -7.4058      1.00000
    183      -7.0655      1.00000
    184      -7.0293      1.00000
    185      -7.0175      1.00000
    186      -6.9801      1.00000
    187      -6.9518      1.00000
    188      -6.8990      1.00000
    189      -6.6363      1.00000
    190      -6.6136      1.00000
    191      -6.5838      1.00000
    192      -6.5460      1.00000
    193      -6.5090      1.00000
    194      -6.4854      1.00000
    195      -6.2209      1.00000
    196      -6.1086      1.00000
    197      -6.0974      1.00000
    198      -6.0445      1.00000
    199      -6.0357      1.00000
    200      -5.9803      1.00000
    201      -5.8899      1.00000
    202      -5.7715      1.00000
    203      -5.7354      1.00000
    204      -5.6975      1.00000
    205      -5.6472      1.00000
    206      -5.6276      1.00000
    207      -5.6058      1.00000
    208      -5.5321      1.00000
    209      -5.5033      1.00000
    210      -5.4672      1.00000
    211      -5.4283      1.00000
    212      -5.4054      1.00000
    213      -5.3028      1.00000
    214      -5.2743      1.00000
    215      -5.2416      1.00000
    216      -5.2113      1.00000
    217      -5.1808      1.00000
    218      -5.1592      1.00000
    219      -5.1291      1.00000
    220      -5.1022      1.00000
    221      -5.0712      1.00000
    222      -5.0492      1.00000
    223      -5.0133      1.00000
    224      -4.9942      1.00000
    225      -4.9683      1.00000
    226      -4.9174      1.00000
    227      -4.8865      1.00000
    228      -4.8481      1.00000
    229      -4.8167      1.00000
    230      -4.7571      1.00000
    231      -4.7188      1.00000
    232      -4.6571      1.00000
    233      -4.6059      1.00000
    234      -4.5638      1.00000
    235      -4.5247      1.00000
    236      -4.4765      1.00000
    237      -4.4632      1.00000
    238      -4.3997      1.00000
    239      -4.3464      1.00000
    240      -4.3322      1.00000
    241      -4.3133      1.00000
    242      -4.2746      1.00000
    243      -4.2314      1.00000
    244      -4.2203      1.00000
    245      -4.1591      1.00000
    246      -4.1334      1.00000
    247      -4.0425      1.00000
    248      -3.9783      1.00000
    249      -3.9078      1.00000
    250      -3.8705      1.00000
    251      -3.7689      1.00000
    252      -3.7523      1.00000
    253      -3.7110      1.00000
    254      -3.6932      1.00000
    255      -3.6704      1.00000
    256      -3.6522      1.00000
    257      -3.6083      1.00000
    258      -3.5611      1.00000
    259      -3.5474      1.00000
    260      -3.4996      1.00000
    261      -3.4698      1.00000
    262      -3.4551      1.00000
    263      -3.3497      1.00000
    264      -3.3011      1.00000
    265      -3.2656      1.00000
    266      -3.2396      1.00000
    267      -3.2042      1.00000
    268      -3.0656      1.00000
    269      -3.0127      1.00000
    270      -2.9862      1.00000
    271      -2.9568      1.00000
    272      -2.9475      1.00000
    273      -2.9250      1.00000
    274      -2.8809      1.00000
    275      -2.8537      1.00000
    276      -2.8354      1.00000
    277      -2.7844      1.00000
    278      -2.7516      1.00000
    279      -2.7232      1.00000
    280      -2.7014      1.00000
    281      -2.5807      1.00000
    282      -2.5453      1.00000
    283      -2.5079      1.00000
    284      -2.4780      1.00000
    285      -2.4523      1.00000
    286      -1.9416      1.00000
    287      -1.7719      1.00000
    288      -1.7149      1.00000
    289      -1.6884      1.00000
    290      -1.6286      1.00000
    291      -1.6166      1.00000
    292      -0.9921      0.00000
    293       0.1631      0.00000
    294       0.1785      0.00000
    295       0.2414      0.00000
    296       0.2587      0.00000
    297       0.2831      0.00000
    298       0.3013      0.00000
    299       0.3349      0.00000
    300       0.3591      0.00000
    301       0.3715      0.00000
    302       0.3851      0.00000
    303       0.4246      0.00000
    304       0.4433      0.00000
    305       0.5585      0.00000
    306       0.6028      0.00000
    307       0.6199      0.00000
    308       0.6765      0.00000
    309       0.7043      0.00000
    310       0.7502      0.00000
    311       0.7822      0.00000
    312       0.8072      0.00000
    313       0.8384      0.00000
    314       0.8687      0.00000
    315       0.8853      0.00000
    316       0.9189      0.00000
    317       0.9484      0.00000
    318       0.9704      0.00000
    319       0.9989      0.00000
    320       1.0218      0.00000
    321       1.0473      0.00000
    322       1.0825      0.00000
    323       1.0969      0.00000
    324       1.1084      0.00000
    325       1.1309      0.00000
    326       1.1431      0.00000
    327       1.1764      0.00000
    328       1.1995      0.00000
    329       1.7421      0.00000
    330       1.8137      0.00000
    331       1.8524      0.00000
    332       1.9190      0.00000
    333       1.9565      0.00000
    334       1.9936      0.00000
    335       2.0224      0.00000
    336       2.0466      0.00000
    337       2.1600      0.00000
    338       2.2059      0.00000
    339       2.3019      0.00000
    340       2.4149      0.00000
    341       2.4437      0.00000
    342       2.5142      0.00000
    343       2.5554      0.00000
    344       2.5803      0.00000
    345       2.6463      0.00000
    346       2.6793      0.00000
    347       2.8520      0.00000
    348       2.9494      0.00000
    349       2.9693      0.00000
    350       3.0530      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.4271      1.00000
      2     -52.1321      1.00000
      3     -52.0166      1.00000
      4     -51.7086      1.00000
      5     -51.6707      1.00000
      6     -51.6704      1.00000
      7     -51.6614      1.00000
      8     -51.6569      1.00000
      9     -51.5255      1.00000
     10     -51.4911      1.00000
     11     -51.4860      1.00000
     12     -51.4755      1.00000
     13     -51.4708      1.00000
     14     -51.4689      1.00000
     15     -51.4450      1.00000
     16     -51.4415      1.00000
     17     -51.4262      1.00000
     18     -51.4252      1.00000
     19     -46.9500      1.00000
     20     -46.9488      1.00000
     21     -46.9387      1.00000
     22     -46.9212      1.00000
     23     -46.8953      1.00000
     24     -46.8609      1.00000
     25     -46.7736      1.00000
     26     -46.7718      1.00000
     27     -46.7608      1.00000
     28     -46.7535      1.00000
     29     -46.7146      1.00000
     30     -46.7051      1.00000
     31     -46.7029      1.00000
     32     -46.6993      1.00000
     33     -46.6961      1.00000
     34     -46.6878      1.00000
     35     -46.6577      1.00000
     36     -46.6316      1.00000
     37     -24.4772      1.00000
     38     -24.4673      1.00000
     39     -24.4326      1.00000
     40     -24.4251      1.00000
     41     -24.3768      1.00000
     42     -24.3711      1.00000
     43     -24.3335      1.00000
     44     -24.3234      1.00000
     45     -24.3094      1.00000
     46     -24.2858      1.00000
     47     -24.2774      1.00000
     48     -24.2647      1.00000
     49     -22.7800      1.00000
     50     -22.7413      1.00000
     51     -22.7267      1.00000
     52     -22.7111      1.00000
     53     -22.6987      1.00000
     54     -22.6880      1.00000
     55     -22.6448      1.00000
     56     -22.6329      1.00000
     57     -22.6157      1.00000
     58     -22.5988      1.00000
     59     -22.5907      1.00000
     60     -22.5793      1.00000
     61     -22.1066      1.00000
     62     -22.0493      1.00000
     63     -22.0367      1.00000
     64     -22.0279      1.00000
     65     -22.0111      1.00000
     66     -21.9986      1.00000
     67     -21.9923      1.00000
     68     -21.9879      1.00000
     69     -21.9726      1.00000
     70     -21.9573      1.00000
     71     -21.9462      1.00000
     72     -21.9194      1.00000
     73     -20.8574      1.00000
     74     -18.3601      1.00000
     75     -18.3346      1.00000
     76     -18.3205      1.00000
     77     -18.3115      1.00000
     78     -18.2949      1.00000
     79     -18.2656      1.00000
     80     -16.0254      1.00000
     81     -15.9845      1.00000
     82     -15.9650      1.00000
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    318       0.9715      0.00000
    319       0.9996      0.00000
    320       1.0188      0.00000
    321       1.0432      0.00000
    322       1.0809      0.00000
    323       1.1006      0.00000
    324       1.1053      0.00000
    325       1.1261      0.00000
    326       1.1478      0.00000
    327       1.1806      0.00000
    328       1.2105      0.00000
    329       1.7374      0.00000
    330       1.7815      0.00000
    331       1.8275      0.00000
    332       1.8627      0.00000
    333       1.9814      0.00000
    334       2.0186      0.00000
    335       2.0446      0.00000
    336       2.1121      0.00000
    337       2.1552      0.00000
    338       2.2067      0.00000
    339       2.3000      0.00000
    340       2.4073      0.00000
    341       2.4503      0.00000
    342       2.5023      0.00000
    343       2.5623      0.00000
    344       2.6122      0.00000
    345       2.6605      0.00000
    346       2.7391      0.00000
    347       2.8199      0.00000
    348       2.8474      0.00000
    349       2.9840      0.00000
    350       3.0079      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.4271      1.00000
      2     -52.1321      1.00000
      3     -52.0166      1.00000
      4     -51.7086      1.00000
      5     -51.6707      1.00000
      6     -51.6704      1.00000
      7     -51.6614      1.00000
      8     -51.6569      1.00000
      9     -51.5255      1.00000
     10     -51.4911      1.00000
     11     -51.4860      1.00000
     12     -51.4755      1.00000
     13     -51.4708      1.00000
     14     -51.4689      1.00000
     15     -51.4450      1.00000
     16     -51.4415      1.00000
     17     -51.4262      1.00000
     18     -51.4252      1.00000
     19     -46.9500      1.00000
     20     -46.9488      1.00000
     21     -46.9387      1.00000
     22     -46.9212      1.00000
     23     -46.8953      1.00000
     24     -46.8609      1.00000
     25     -46.7736      1.00000
     26     -46.7718      1.00000
     27     -46.7608      1.00000
     28     -46.7535      1.00000
     29     -46.7146      1.00000
     30     -46.7051      1.00000
     31     -46.7029      1.00000
     32     -46.6993      1.00000
     33     -46.6961      1.00000
     34     -46.6878      1.00000
     35     -46.6577      1.00000
     36     -46.6316      1.00000
     37     -24.4773      1.00000
     38     -24.4672      1.00000
     39     -24.4329      1.00000
     40     -24.4248      1.00000
     41     -24.3747      1.00000
     42     -24.3732      1.00000
     43     -24.3335      1.00000
     44     -24.3230      1.00000
     45     -24.3099      1.00000
     46     -24.2859      1.00000
     47     -24.2772      1.00000
     48     -24.2646      1.00000
     49     -22.7800      1.00000
     50     -22.7448      1.00000
     51     -22.7257      1.00000
     52     -22.7086      1.00000
     53     -22.7001      1.00000
     54     -22.6809      1.00000
     55     -22.6412      1.00000
     56     -22.6378      1.00000
     57     -22.6229      1.00000
     58     -22.6073      1.00000
     59     -22.5830      1.00000
     60     -22.5755      1.00000
     61     -22.1065      1.00000
     62     -22.0493      1.00000
     63     -22.0370      1.00000
     64     -22.0277      1.00000
     65     -22.0109      1.00000
     66     -21.9985      1.00000
     67     -21.9935      1.00000
     68     -21.9865      1.00000
     69     -21.9733      1.00000
     70     -21.9562      1.00000
     71     -21.9471      1.00000
     72     -21.9194      1.00000
     73     -20.8574      1.00000
     74     -18.3610      1.00000
     75     -18.3346      1.00000
     76     -18.3220      1.00000
     77     -18.3114      1.00000
     78     -18.2929      1.00000
     79     -18.2650      1.00000
     80     -16.0316      1.00000
     81     -15.9908      1.00000
     82     -15.9696      1.00000
     83     -15.9448      1.00000
     84     -15.9143      1.00000
     85     -15.8976      1.00000
     86     -15.8236      1.00000
     87     -15.8109      1.00000
     88     -15.7945      1.00000
     89     -15.7812      1.00000
     90     -15.7717      1.00000
     91     -15.7446      1.00000
     92     -13.1025      1.00000
     93     -13.0518      1.00000
     94     -12.9909      1.00000
     95     -12.9215      1.00000
     96     -12.8576      1.00000
     97     -12.8484      1.00000
     98     -12.7941      1.00000
     99     -12.7767      1.00000
    100     -12.7639      1.00000
    101     -12.7451      1.00000
    102     -12.7252      1.00000
    103     -12.7058      1.00000
    104     -11.9088      1.00000
    105     -11.8967      1.00000
    106     -11.8842      1.00000
    107     -11.8636      1.00000
    108     -11.8319      1.00000
    109     -11.8157      1.00000
    110     -11.3317      1.00000
    111     -11.2175      1.00000
    112     -11.1178      1.00000
    113     -10.9894      1.00000
    114     -10.9083      1.00000
    115     -10.8814      1.00000
    116     -10.4214      1.00000
    117     -10.3975      1.00000
    118     -10.3226      1.00000
    119     -10.2498      1.00000
    120     -10.1760      1.00000
    121     -10.1570      1.00000
    122     -10.0394      1.00000
    123     -10.0198      1.00000
    124     -10.0047      1.00000
    125      -9.9723      1.00000
    126      -9.9143      1.00000
    127      -9.8459      1.00000
    128      -9.8331      1.00000
    129      -9.8129      1.00000
    130      -9.7448      1.00000
    131      -9.6190      1.00000
    132      -9.5244      1.00000
    133      -9.4496      1.00000
    134      -9.3688      1.00000
    135      -9.3468      1.00000
    136      -9.3241      1.00000
    137      -9.3016      1.00000
    138      -9.2553      1.00000
    139      -9.2389      1.00000
    140      -9.1161      1.00000
    141      -9.0357      1.00000
    142      -9.0209      1.00000
    143      -8.9753      1.00000
    144      -8.9486      1.00000
    145      -8.9081      1.00000
    146      -8.8439      1.00000
    147      -8.8004      1.00000
    148      -8.7884      1.00000
    149      -8.7527      1.00000
    150      -8.7179      1.00000
    151      -8.7083      1.00000
    152      -8.6675      1.00000
    153      -8.5970      1.00000
    154      -8.5892      1.00000
    155      -8.5513      1.00000
    156      -8.5232      1.00000
    157      -8.4142      1.00000
    158      -8.3726      1.00000
    159      -8.3617      1.00000
    160      -8.2983      1.00000
    161      -8.2024      1.00000
    162      -8.1808      1.00000
    163      -8.0857      1.00000
    164      -8.0335      1.00000
    165      -7.8195      1.00000
    166      -7.7946      1.00000
    167      -7.7336      1.00000
    168      -7.7209      1.00000
    169      -7.7088      1.00000
    170      -7.6794      1.00000
    171      -7.6660      1.00000
    172      -7.6308      1.00000
    173      -7.6135      1.00000
    174      -7.5666      1.00000
    175      -7.5607      1.00000
    176      -7.5561      1.00000
    177      -7.5353      1.00000
    178      -7.5137      1.00000
    179      -7.4721      1.00000
    180      -7.4421      1.00000
    181      -7.4249      1.00000
    182      -7.3803      1.00000
    183      -7.1149      1.00000
    184      -7.0659      1.00000
    185      -7.0258      1.00000
    186      -6.9452      1.00000
    187      -6.9248      1.00000
    188      -6.8910      1.00000
    189      -6.6414      1.00000
    190      -6.6208      1.00000
    191      -6.5778      1.00000
    192      -6.5436      1.00000
    193      -6.5117      1.00000
    194      -6.4814      1.00000
    195      -6.2231      1.00000
    196      -6.1310      1.00000
    197      -6.0995      1.00000
    198      -6.0407      1.00000
    199      -6.0146      1.00000
    200      -5.9820      1.00000
    201      -5.8794      1.00000
    202      -5.7981      1.00000
    203      -5.7426      1.00000
    204      -5.6726      1.00000
    205      -5.6631      1.00000
    206      -5.6431      1.00000
    207      -5.6067      1.00000
    208      -5.5704      1.00000
    209      -5.5340      1.00000
    210      -5.4395      1.00000
    211      -5.3998      1.00000
    212      -5.3766      1.00000
    213      -5.3082      1.00000
    214      -5.2736      1.00000
    215      -5.2352      1.00000
    216      -5.2181      1.00000
    217      -5.1873      1.00000
    218      -5.1634      1.00000
    219      -5.1216      1.00000
    220      -5.0931      1.00000
    221      -5.0703      1.00000
    222      -5.0346      1.00000
    223      -5.0167      1.00000
    224      -4.9943      1.00000
    225      -4.9716      1.00000
    226      -4.9027      1.00000
    227      -4.8775      1.00000
    228      -4.8515      1.00000
    229      -4.8238      1.00000
    230      -4.7622      1.00000
    231      -4.7253      1.00000
    232      -4.6495      1.00000
    233      -4.6049      1.00000
    234      -4.5719      1.00000
    235      -4.5276      1.00000
    236      -4.4926      1.00000
    237      -4.4604      1.00000
    238      -4.4091      1.00000
    239      -4.3305      1.00000
    240      -4.3075      1.00000
    241      -4.3014      1.00000
    242      -4.2648      1.00000
    243      -4.2500      1.00000
    244      -4.2191      1.00000
    245      -4.1587      1.00000
    246      -4.1375      1.00000
    247      -4.0385      1.00000
    248      -3.9863      1.00000
    249      -3.9235      1.00000
    250      -3.8749      1.00000
    251      -3.7604      1.00000
    252      -3.7378      1.00000
    253      -3.7098      1.00000
    254      -3.6955      1.00000
    255      -3.6763      1.00000
    256      -3.6677      1.00000
    257      -3.6137      1.00000
    258      -3.5742      1.00000
    259      -3.5389      1.00000
    260      -3.4989      1.00000
    261      -3.4762      1.00000
    262      -3.4509      1.00000
    263      -3.3441      1.00000
    264      -3.2963      1.00000
    265      -3.2578      1.00000
    266      -3.2382      1.00000
    267      -3.2031      1.00000
    268      -3.0808      1.00000
    269      -3.0160      1.00000
    270      -2.9986      1.00000
    271      -2.9541      1.00000
    272      -2.9399      1.00000
    273      -2.9026      1.00000
    274      -2.8832      1.00000
    275      -2.8600      1.00000
    276      -2.8262      1.00000
    277      -2.7715      1.00000
    278      -2.7635      1.00000
    279      -2.7275      1.00000
    280      -2.6987      1.00000
    281      -2.5899      1.00000
    282      -2.5474      1.00000
    283      -2.5062      1.00000
    284      -2.4814      1.00000
    285      -2.4515      1.00000
    286      -1.9670      1.00000
    287      -1.7585      1.00000
    288      -1.7070      1.00000
    289      -1.6703      1.00000
    290      -1.6408      1.00000
    291      -1.6116      1.00000
    292      -0.9902      0.00000
    293       0.1412      0.00000
    294       0.1963      0.00000
    295       0.2408      0.00000
    296       0.2478      0.00000
    297       0.2764      0.00000
    298       0.2962      0.00000
    299       0.3040      0.00000
    300       0.3398      0.00000
    301       0.3694      0.00000
    302       0.4284      0.00000
    303       0.4513      0.00000
    304       0.4805      0.00000
    305       0.5486      0.00000
    306       0.5759      0.00000
    307       0.6405      0.00000
    308       0.6757      0.00000
    309       0.6928      0.00000
    310       0.7466      0.00000
    311       0.7693      0.00000
    312       0.7857      0.00000
    313       0.8537      0.00000
    314       0.8790      0.00000
    315       0.8884      0.00000
    316       0.9277      0.00000
    317       0.9541      0.00000
    318       0.9710      0.00000
    319       0.9994      0.00000
    320       1.0149      0.00000
    321       1.0480      0.00000
    322       1.0752      0.00000
    323       1.1003      0.00000
    324       1.1083      0.00000
    325       1.1244      0.00000
    326       1.1509      0.00000
    327       1.1755      0.00000
    328       1.2130      0.00000
    329       1.7434      0.00000
    330       1.7780      0.00000
    331       1.8325      0.00000
    332       1.8555      0.00000
    333       1.9745      0.00000
    334       2.0296      0.00000
    335       2.0527      0.00000
    336       2.0975      0.00000
    337       2.1609      0.00000
    338       2.1978      0.00000
    339       2.3091      0.00000
    340       2.4037      0.00000
    341       2.4617      0.00000
    342       2.4868      0.00000
    343       2.5735      0.00000
    344       2.5980      0.00000
    345       2.6728      0.00000
    346       2.7550      0.00000
    347       2.7652      0.00000
    348       2.8550      0.00000
    349       2.9778      0.00000
    350       3.0393      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6879      1.00000
      2     -51.6849      1.00000
      3     -51.6789      1.00000
      4     -51.6417      1.00000
      5     -51.6303      1.00000
      6     -51.5879      1.00000
      7     -51.5020      1.00000
      8     -51.4955      1.00000
      9     -51.4916      1.00000
     10     -51.4572      1.00000
     11     -51.4494      1.00000
     12     -51.4477      1.00000
     13     -51.4467      1.00000
     14     -51.4413      1.00000
     15     -51.4206      1.00000
     16     -51.4055      1.00000
     17     -51.4032      1.00000
     18     -51.3705      1.00000
     19     -48.9437      1.00000
     20     -47.9815      1.00000
     21     -47.8020      1.00000
     22     -46.9715      1.00000
     23     -46.9332      1.00000
     24     -46.9321      1.00000
     25     -46.9264      1.00000
     26     -46.9258      1.00000
     27     -46.8043      1.00000
     28     -46.7612      1.00000
     29     -46.7582      1.00000
     30     -46.7494      1.00000
     31     -46.7485      1.00000
     32     -46.7354      1.00000
     33     -46.6994      1.00000
     34     -46.6945      1.00000
     35     -46.6868      1.00000
     36     -46.6838      1.00000
     37     -24.5180      1.00000
     38     -24.4632      1.00000
     39     -24.4476      1.00000
     40     -24.4184      1.00000
     41     -24.3917      1.00000
     42     -24.3703      1.00000
     43     -24.3376      1.00000
     44     -24.3201      1.00000
     45     -24.3168      1.00000
     46     -24.2861      1.00000
     47     -24.2696      1.00000
     48     -24.2513      1.00000
     49     -22.7843      1.00000
     50     -22.7527      1.00000
     51     -22.7350      1.00000
     52     -22.7193      1.00000
     53     -22.6966      1.00000
     54     -22.6933      1.00000
     55     -22.6524      1.00000
     56     -22.6294      1.00000
     57     -22.6208      1.00000
     58     -22.5987      1.00000
     59     -22.5936      1.00000
     60     -22.5735      1.00000
     61     -22.1624      1.00000
     62     -22.0586      1.00000
     63     -22.0286      1.00000
     64     -22.0232      1.00000
     65     -22.0125      1.00000
     66     -22.0075      1.00000
     67     -21.9941      1.00000
     68     -21.9881      1.00000
     69     -21.9808      1.00000
     70     -21.9558      1.00000
     71     -21.9389      1.00000
     72     -21.9012      1.00000
     73     -20.7900      1.00000
     74     -18.3623      1.00000
     75     -18.3368      1.00000
     76     -18.3228      1.00000
     77     -18.3117      1.00000
     78     -18.2955      1.00000
     79     -18.2675      1.00000
     80     -16.0201      1.00000
     81     -15.9981      1.00000
     82     -15.9716      1.00000
     83     -15.9496      1.00000
     84     -15.9232      1.00000
     85     -15.9009      1.00000
     86     -15.8283      1.00000
     87     -15.8140      1.00000
     88     -15.7952      1.00000
     89     -15.7827      1.00000
     90     -15.7714      1.00000
     91     -15.7469      1.00000
     92     -13.0717      1.00000
     93     -13.0332      1.00000
     94     -12.9740      1.00000
     95     -12.9572      1.00000
     96     -12.8754      1.00000
     97     -12.8565      1.00000
     98     -12.8272      1.00000
     99     -12.7885      1.00000
    100     -12.7683      1.00000
    101     -12.7464      1.00000
    102     -12.7271      1.00000
    103     -12.7155      1.00000
    104     -11.9215      1.00000
    105     -11.9017      1.00000
    106     -11.8712      1.00000
    107     -11.8629      1.00000
    108     -11.8410      1.00000
    109     -11.8227      1.00000
    110     -11.2617      1.00000
    111     -11.1815      1.00000
    112     -11.0874      1.00000
    113     -11.0506      1.00000
    114     -10.9297      1.00000
    115     -10.9062      1.00000
    116     -10.4369      1.00000
    117     -10.3901      1.00000
    118     -10.3533      1.00000
    119     -10.3116      1.00000
    120     -10.2438      1.00000
    121     -10.1724      1.00000
    122     -10.0599      1.00000
    123     -10.0123      1.00000
    124      -9.9687      1.00000
    125      -9.9177      1.00000
    126      -9.8906      1.00000
    127      -9.8676      1.00000
    128      -9.8513      1.00000
    129      -9.7069      1.00000
    130      -9.6906      1.00000
    131      -9.6571      1.00000
    132      -9.6353      1.00000
    133      -9.4746      1.00000
    134      -9.4004      1.00000
    135      -9.3291      1.00000
    136      -9.3075      1.00000
    137      -9.2834      1.00000
    138      -9.2525      1.00000
    139      -9.2284      1.00000
    140      -9.0978      1.00000
    141      -9.0258      1.00000
    142      -8.9934      1.00000
    143      -8.9754      1.00000
    144      -8.9575      1.00000
    145      -8.9392      1.00000
    146      -8.8409      1.00000
    147      -8.7969      1.00000
    148      -8.7760      1.00000
    149      -8.7569      1.00000
    150      -8.7275      1.00000
    151      -8.6732      1.00000
    152      -8.6384      1.00000
    153      -8.5878      1.00000
    154      -8.5528      1.00000
    155      -8.5487      1.00000
    156      -8.5352      1.00000
    157      -8.4548      1.00000
    158      -8.3772      1.00000
    159      -8.3506      1.00000
    160      -8.2830      1.00000
    161      -8.1750      1.00000
    162      -8.1578      1.00000
    163      -8.1131      1.00000
    164      -7.9979      1.00000
    165      -7.7999      1.00000
    166      -7.7830      1.00000
    167      -7.7301      1.00000
    168      -7.7192      1.00000
    169      -7.6932      1.00000
    170      -7.6756      1.00000
    171      -7.6483      1.00000
    172      -7.6364      1.00000
    173      -7.6194      1.00000
    174      -7.5866      1.00000
    175      -7.5748      1.00000
    176      -7.5570      1.00000
    177      -7.5312      1.00000
    178      -7.5095      1.00000
    179      -7.4929      1.00000
    180      -7.4653      1.00000
    181      -7.4501      1.00000
    182      -7.4024      1.00000
    183      -7.0738      1.00000
    184      -7.0274      1.00000
    185      -7.0161      1.00000
    186      -6.9764      1.00000
    187      -6.9462      1.00000
    188      -6.9030      1.00000
    189      -6.6430      1.00000
    190      -6.6179      1.00000
    191      -6.5832      1.00000
    192      -6.5390      1.00000
    193      -6.5112      1.00000
    194      -6.4852      1.00000
    195      -6.1785      1.00000
    196      -6.1106      1.00000
    197      -6.0954      1.00000
    198      -6.0693      1.00000
    199      -6.0379      1.00000
    200      -6.0065      1.00000
    201      -5.8181      1.00000
    202      -5.7257      1.00000
    203      -5.7143      1.00000
    204      -5.6926      1.00000
    205      -5.6721      1.00000
    206      -5.6167      1.00000
    207      -5.5388      1.00000
    208      -5.5172      1.00000
    209      -5.4940      1.00000
    210      -5.4726      1.00000
    211      -5.3945      1.00000
    212      -5.3238      1.00000
    213      -5.2619      1.00000
    214      -5.2449      1.00000
    215      -5.2230      1.00000
    216      -5.1973      1.00000
    217      -5.1872      1.00000
    218      -5.1488      1.00000
    219      -5.1317      1.00000
    220      -5.0932      1.00000
    221      -5.0695      1.00000
    222      -5.0466      1.00000
    223      -5.0047      1.00000
    224      -4.9840      1.00000
    225      -4.9531      1.00000
    226      -4.8978      1.00000
    227      -4.8526      1.00000
    228      -4.8384      1.00000
    229      -4.8158      1.00000
    230      -4.7535      1.00000
    231      -4.7281      1.00000
    232      -4.6188      1.00000
    233      -4.5611      1.00000
    234      -4.5224      1.00000
    235      -4.4917      1.00000
    236      -4.4638      1.00000
    237      -4.4014      1.00000
    238      -4.3733      1.00000
    239      -4.3381      1.00000
    240      -4.3232      1.00000
    241      -4.3031      1.00000
    242      -4.2817      1.00000
    243      -4.2354      1.00000
    244      -4.1890      1.00000
    245      -4.1515      1.00000
    246      -4.1013      1.00000
    247      -4.0033      1.00000
    248      -3.9708      1.00000
    249      -3.8981      1.00000
    250      -3.8785      1.00000
    251      -3.7666      1.00000
    252      -3.7372      1.00000
    253      -3.7085      1.00000
    254      -3.6805      1.00000
    255      -3.6591      1.00000
    256      -3.6388      1.00000
    257      -3.6015      1.00000
    258      -3.5667      1.00000
    259      -3.5216      1.00000
    260      -3.5034      1.00000
    261      -3.4597      1.00000
    262      -3.4267      1.00000
    263      -3.3524      1.00000
    264      -3.3064      1.00000
    265      -3.2769      1.00000
    266      -3.2440      1.00000
    267      -3.2208      1.00000
    268      -3.1866      1.00000
    269      -3.0082      1.00000
    270      -2.9640      1.00000
    271      -2.9410      1.00000
    272      -2.9312      1.00000
    273      -2.9169      1.00000
    274      -2.8734      1.00000
    275      -2.8439      1.00000
    276      -2.8101      1.00000
    277      -2.7666      1.00000
    278      -2.7354      1.00000
    279      -2.7140      1.00000
    280      -2.6697      1.00000
    281      -2.5772      1.00000
    282      -2.5378      1.00000
    283      -2.5005      1.00000
    284      -2.4795      1.00000
    285      -2.4297      1.00000
    286      -2.3838      1.00000
    287      -1.7565      1.00000
    288      -1.7108      1.00000
    289      -1.6607      1.00000
    290      -1.6514      1.00000
    291      -1.5934      1.00000
    292      -1.5534      1.00000
    293      -0.2902      0.00000
    294      -0.0817      0.00000
    295       0.0002      0.00000
    296       0.1440      0.00000
    297       0.1989      0.00000
    298       0.2388      0.00000
    299       0.2624      0.00000
    300       0.3007      0.00000
    301       0.3311      0.00000
    302       0.3474      0.00000
    303       0.3650      0.00000
    304       0.3908      0.00000
    305       0.4412      0.00000
    306       0.4629      0.00000
    307       0.5559      0.00000
    308       0.6001      0.00000
    309       0.6154      0.00000
    310       0.6831      0.00000
    311       0.7325      0.00000
    312       0.7526      0.00000
    313       0.7772      0.00000
    314       0.7853      0.00000
    315       0.8439      0.00000
    316       0.8565      0.00000
    317       0.8874      0.00000
    318       0.9116      0.00000
    319       0.9563      0.00000
    320       1.0010      0.00000
    321       1.0200      0.00000
    322       1.0449      0.00000
    323       1.0697      0.00000
    324       1.0763      0.00000
    325       1.0951      0.00000
    326       1.1136      0.00000
    327       1.1427      0.00000
    328       1.1542      0.00000
    329       1.4173      0.00000
    330       1.7156      0.00000
    331       1.8050      0.00000
    332       1.8671      0.00000
    333       1.9020      0.00000
    334       1.9325      0.00000
    335       1.9772      0.00000
    336       2.0396      0.00000
    337       2.1363      0.00000
    338       2.1574      0.00000
    339       2.2361      0.00000
    340       2.3326      0.00000
    341       2.3965      0.00000
    342       2.4777      0.00000
    343       2.5183      0.00000
    344       2.5459      0.00000
    345       2.6403      0.00000
    346       2.6615      0.00000
    347       2.7541      0.00000
    348       2.8954      0.00000
    349       2.9498      0.00000
    350       3.0028      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6879      1.00000
      2     -51.6849      1.00000
      3     -51.6789      1.00000
      4     -51.6417      1.00000
      5     -51.6303      1.00000
      6     -51.5879      1.00000
      7     -51.5020      1.00000
      8     -51.4955      1.00000
      9     -51.4916      1.00000
     10     -51.4572      1.00000
     11     -51.4494      1.00000
     12     -51.4477      1.00000
     13     -51.4467      1.00000
     14     -51.4413      1.00000
     15     -51.4206      1.00000
     16     -51.4055      1.00000
     17     -51.4032      1.00000
     18     -51.3705      1.00000
     19     -48.9437      1.00000
     20     -47.9815      1.00000
     21     -47.8020      1.00000
     22     -46.9715      1.00000
     23     -46.9332      1.00000
     24     -46.9321      1.00000
     25     -46.9264      1.00000
     26     -46.9258      1.00000
     27     -46.8043      1.00000
     28     -46.7612      1.00000
     29     -46.7582      1.00000
     30     -46.7494      1.00000
     31     -46.7485      1.00000
     32     -46.7354      1.00000
     33     -46.6994      1.00000
     34     -46.6945      1.00000
     35     -46.6868      1.00000
     36     -46.6838      1.00000
     37     -24.5180      1.00000
     38     -24.4632      1.00000
     39     -24.4475      1.00000
     40     -24.4186      1.00000
     41     -24.3918      1.00000
     42     -24.3701      1.00000
     43     -24.3375      1.00000
     44     -24.3205      1.00000
     45     -24.3165      1.00000
     46     -24.2861      1.00000
     47     -24.2696      1.00000
     48     -24.2513      1.00000
     49     -22.7841      1.00000
     50     -22.7530      1.00000
     51     -22.7359      1.00000
     52     -22.7189      1.00000
     53     -22.6982      1.00000
     54     -22.6904      1.00000
     55     -22.6493      1.00000
     56     -22.6359      1.00000
     57     -22.6193      1.00000
     58     -22.5991      1.00000
     59     -22.5922      1.00000
     60     -22.5734      1.00000
     61     -22.1624      1.00000
     62     -22.0586      1.00000
     63     -22.0287      1.00000
     64     -22.0232      1.00000
     65     -22.0120      1.00000
     66     -22.0078      1.00000
     67     -21.9937      1.00000
     68     -21.9894      1.00000
     69     -21.9799      1.00000
     70     -21.9561      1.00000
     71     -21.9388      1.00000
     72     -21.9012      1.00000
     73     -20.7900      1.00000
     74     -18.3628      1.00000
     75     -18.3362      1.00000
     76     -18.3222      1.00000
     77     -18.3122      1.00000
     78     -18.2953      1.00000
     79     -18.2678      1.00000
     80     -16.0286      1.00000
     81     -15.9867      1.00000
     82     -15.9685      1.00000
     83     -15.9541      1.00000
     84     -15.9211      1.00000
     85     -15.9042      1.00000
     86     -15.8299      1.00000
     87     -15.8133      1.00000
     88     -15.7945      1.00000
     89     -15.7823      1.00000
     90     -15.7718      1.00000
     91     -15.7470      1.00000
     92     -13.0961      1.00000
     93     -12.9944      1.00000
     94     -12.9684      1.00000
     95     -12.9530      1.00000
     96     -12.8892      1.00000
     97     -12.8612      1.00000
     98     -12.8449      1.00000
     99     -12.7881      1.00000
    100     -12.7658      1.00000
    101     -12.7420      1.00000
    102     -12.7266      1.00000
    103     -12.7109      1.00000
    104     -11.9215      1.00000
    105     -11.9018      1.00000
    106     -11.8723      1.00000
    107     -11.8628      1.00000
    108     -11.8406      1.00000
    109     -11.8211      1.00000
    110     -11.3026      1.00000
    111     -11.1037      1.00000
    112     -11.0815      1.00000
    113     -11.0617      1.00000
    114     -10.9858      1.00000
    115     -10.8809      1.00000
    116     -10.4406      1.00000
    117     -10.3659      1.00000
    118     -10.3523      1.00000
    119     -10.2928      1.00000
    120     -10.2846      1.00000
    121     -10.2033      1.00000
    122     -10.0347      1.00000
    123      -9.9859      1.00000
    124      -9.9753      1.00000
    125      -9.9488      1.00000
    126      -9.9359      1.00000
    127      -9.8467      1.00000
    128      -9.7976      1.00000
    129      -9.7526      1.00000
    130      -9.6757      1.00000
    131      -9.6461      1.00000
    132      -9.5820      1.00000
    133      -9.5187      1.00000
    134      -9.4013      1.00000
    135      -9.3349      1.00000
    136      -9.3019      1.00000
    137      -9.2847      1.00000
    138      -9.2551      1.00000
    139      -9.2307      1.00000
    140      -9.0740      1.00000
    141      -9.0457      1.00000
    142      -9.0136      1.00000
    143      -8.9922      1.00000
    144      -8.9337      1.00000
    145      -8.9302      1.00000
    146      -8.8261      1.00000
    147      -8.8069      1.00000
    148      -8.7691      1.00000
    149      -8.7582      1.00000
    150      -8.7250      1.00000
    151      -8.6883      1.00000
    152      -8.6362      1.00000
    153      -8.5861      1.00000
    154      -8.5586      1.00000
    155      -8.5444      1.00000
    156      -8.5024      1.00000
    157      -8.4459      1.00000
    158      -8.4238      1.00000
    159      -8.3682      1.00000
    160      -8.2216      1.00000
    161      -8.2108      1.00000
    162      -8.1716      1.00000
    163      -8.0998      1.00000
    164      -7.9973      1.00000
    165      -7.8386      1.00000
    166      -7.7515      1.00000
    167      -7.7406      1.00000
    168      -7.7111      1.00000
    169      -7.6999      1.00000
    170      -7.6895      1.00000
    171      -7.6497      1.00000
    172      -7.6277      1.00000
    173      -7.5830      1.00000
    174      -7.5738      1.00000
    175      -7.5624      1.00000
    176      -7.5468      1.00000
    177      -7.5434      1.00000
    178      -7.5292      1.00000
    179      -7.4883      1.00000
    180      -7.4701      1.00000
    181      -7.4518      1.00000
    182      -7.4157      1.00000
    183      -7.0901      1.00000
    184      -7.0242      1.00000
    185      -7.0018      1.00000
    186      -6.9706      1.00000
    187      -6.9501      1.00000
    188      -6.9069      1.00000
    189      -6.6458      1.00000
    190      -6.6177      1.00000
    191      -6.5806      1.00000
    192      -6.5247      1.00000
    193      -6.5157      1.00000
    194      -6.4947      1.00000
    195      -6.1682      1.00000
    196      -6.1190      1.00000
    197      -6.1075      1.00000
    198      -6.0618      1.00000
    199      -6.0374      1.00000
    200      -6.0073      1.00000
    201      -5.8019      1.00000
    202      -5.7521      1.00000
    203      -5.7233      1.00000
    204      -5.6744      1.00000
    205      -5.6560      1.00000
    206      -5.6374      1.00000
    207      -5.6000      1.00000
    208      -5.4969      1.00000
    209      -5.4424      1.00000
    210      -5.4260      1.00000
    211      -5.3859      1.00000
    212      -5.3516      1.00000
    213      -5.2668      1.00000
    214      -5.2617      1.00000
    215      -5.2255      1.00000
    216      -5.2050      1.00000
    217      -5.1805      1.00000
    218      -5.1738      1.00000
    219      -5.1233      1.00000
    220      -5.0954      1.00000
    221      -5.0707      1.00000
    222      -5.0436      1.00000
    223      -5.0051      1.00000
    224      -4.9832      1.00000
    225      -4.9367      1.00000
    226      -4.8916      1.00000
    227      -4.8684      1.00000
    228      -4.8473      1.00000
    229      -4.8013      1.00000
    230      -4.7583      1.00000
    231      -4.7356      1.00000
    232      -4.6112      1.00000
    233      -4.5678      1.00000
    234      -4.5098      1.00000
    235      -4.4898      1.00000
    236      -4.4567      1.00000
    237      -4.4317      1.00000
    238      -4.3647      1.00000
    239      -4.3269      1.00000
    240      -4.3118      1.00000
    241      -4.2954      1.00000
    242      -4.2732      1.00000
    243      -4.2512      1.00000
    244      -4.2197      1.00000
    245      -4.1334      1.00000
    246      -4.0579      1.00000
    247      -4.0138      1.00000
    248      -3.9898      1.00000
    249      -3.9243      1.00000
    250      -3.8607      1.00000
    251      -3.7705      1.00000
    252      -3.7374      1.00000
    253      -3.7161      1.00000
    254      -3.6787      1.00000
    255      -3.6723      1.00000
    256      -3.6352      1.00000
    257      -3.5975      1.00000
    258      -3.5591      1.00000
    259      -3.5414      1.00000
    260      -3.5016      1.00000
    261      -3.4526      1.00000
    262      -3.4177      1.00000
    263      -3.3484      1.00000
    264      -3.3257      1.00000
    265      -3.2810      1.00000
    266      -3.2302      1.00000
    267      -3.2018      1.00000
    268      -3.1841      1.00000
    269      -3.0081      1.00000
    270      -2.9607      1.00000
    271      -2.9423      1.00000
    272      -2.9352      1.00000
    273      -2.9206      1.00000
    274      -2.8829      1.00000
    275      -2.8484      1.00000
    276      -2.7970      1.00000
    277      -2.7733      1.00000
    278      -2.7371      1.00000
    279      -2.7036      1.00000
    280      -2.6796      1.00000
    281      -2.5709      1.00000
    282      -2.5401      1.00000
    283      -2.5075      1.00000
    284      -2.4707      1.00000
    285      -2.4346      1.00000
    286      -2.3825      1.00000
    287      -1.7533      1.00000
    288      -1.7198      1.00000
    289      -1.6594      1.00000
    290      -1.6378      1.00000
    291      -1.5981      1.00000
    292      -1.5564      1.00000
    293      -0.2905      0.00000
    294      -0.0828      0.00000
    295      -0.0013      0.00000
    296       0.1359      0.00000
    297       0.2064      0.00000
    298       0.2370      0.00000
    299       0.2541      0.00000
    300       0.3035      0.00000
    301       0.3283      0.00000
    302       0.3421      0.00000
    303       0.3751      0.00000
    304       0.4030      0.00000
    305       0.4497      0.00000
    306       0.4787      0.00000
    307       0.5396      0.00000
    308       0.5700      0.00000
    309       0.6196      0.00000
    310       0.6917      0.00000
    311       0.7406      0.00000
    312       0.7561      0.00000
    313       0.7712      0.00000
    314       0.7953      0.00000
    315       0.8343      0.00000
    316       0.8516      0.00000
    317       0.8945      0.00000
    318       0.9141      0.00000
    319       0.9597      0.00000
    320       1.0032      0.00000
    321       1.0158      0.00000
    322       1.0351      0.00000
    323       1.0647      0.00000
    324       1.0787      0.00000
    325       1.0938      0.00000
    326       1.1201      0.00000
    327       1.1379      0.00000
    328       1.1595      0.00000
    329       1.4146      0.00000
    330       1.7206      0.00000
    331       1.7934      0.00000
    332       1.8373      0.00000
    333       1.9139      0.00000
    334       1.9643      0.00000
    335       1.9882      0.00000
    336       2.0739      0.00000
    337       2.1189      0.00000
    338       2.1686      0.00000
    339       2.1970      0.00000
    340       2.3443      0.00000
    341       2.3778      0.00000
    342       2.4809      0.00000
    343       2.5209      0.00000
    344       2.5687      0.00000
    345       2.6172      0.00000
    346       2.6585      0.00000
    347       2.7055      0.00000
    348       2.8655      0.00000
    349       2.9864      0.00000
    350       3.0543      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6879      1.00000
      2     -51.6849      1.00000
      3     -51.6789      1.00000
      4     -51.6417      1.00000
      5     -51.6303      1.00000
      6     -51.5879      1.00000
      7     -51.5020      1.00000
      8     -51.4955      1.00000
      9     -51.4916      1.00000
     10     -51.4572      1.00000
     11     -51.4494      1.00000
     12     -51.4477      1.00000
     13     -51.4467      1.00000
     14     -51.4413      1.00000
     15     -51.4206      1.00000
     16     -51.4055      1.00000
     17     -51.4032      1.00000
     18     -51.3705      1.00000
     19     -48.9437      1.00000
     20     -47.9815      1.00000
     21     -47.8020      1.00000
     22     -46.9715      1.00000
     23     -46.9332      1.00000
     24     -46.9321      1.00000
     25     -46.9264      1.00000
     26     -46.9258      1.00000
     27     -46.8043      1.00000
     28     -46.7612      1.00000
     29     -46.7582      1.00000
     30     -46.7494      1.00000
     31     -46.7485      1.00000
     32     -46.7354      1.00000
     33     -46.6994      1.00000
     34     -46.6945      1.00000
     35     -46.6868      1.00000
     36     -46.6838      1.00000
     37     -24.5180      1.00000
     38     -24.4632      1.00000
     39     -24.4476      1.00000
     40     -24.4185      1.00000
     41     -24.3916      1.00000
     42     -24.3702      1.00000
     43     -24.3377      1.00000
     44     -24.3196      1.00000
     45     -24.3174      1.00000
     46     -24.2862      1.00000
     47     -24.2695      1.00000
     48     -24.2513      1.00000
     49     -22.7842      1.00000
     50     -22.7555      1.00000
     51     -22.7345      1.00000
     52     -22.7151      1.00000
     53     -22.7062      1.00000
     54     -22.6796      1.00000
     55     -22.6502      1.00000
     56     -22.6317      1.00000
     57     -22.6259      1.00000
     58     -22.6139      1.00000
     59     -22.5815      1.00000
     60     -22.5714      1.00000
     61     -22.1624      1.00000
     62     -22.0586      1.00000
     63     -22.0288      1.00000
     64     -22.0232      1.00000
     65     -22.0129      1.00000
     66     -22.0067      1.00000
     67     -21.9936      1.00000
     68     -21.9892      1.00000
     69     -21.9802      1.00000
     70     -21.9558      1.00000
     71     -21.9390      1.00000
     72     -21.9012      1.00000
     73     -20.7900      1.00000
     74     -18.3636      1.00000
     75     -18.3367      1.00000
     76     -18.3231      1.00000
     77     -18.3127      1.00000
     78     -18.2929      1.00000
     79     -18.2674      1.00000
     80     -16.0347      1.00000
     81     -15.9943      1.00000
     82     -15.9683      1.00000
     83     -15.9509      1.00000
     84     -15.9150      1.00000
     85     -15.9012      1.00000
     86     -15.8270      1.00000
     87     -15.8145      1.00000
     88     -15.7948      1.00000
     89     -15.7822      1.00000
     90     -15.7709      1.00000
     91     -15.7472      1.00000
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    328       1.1824      0.00000
    329       1.3454      0.00000
    330       1.7182      0.00000
    331       1.7753      0.00000
    332       1.8300      0.00000
    333       1.9048      0.00000
    334       1.9656      0.00000
    335       2.0396      0.00000
    336       2.0668      0.00000
    337       2.1250      0.00000
    338       2.1906      0.00000
    339       2.2329      0.00000
    340       2.3347      0.00000
    341       2.3913      0.00000
    342       2.4464      0.00000
    343       2.5379      0.00000
    344       2.5772      0.00000
    345       2.5969      0.00000
    346       2.6677      0.00000
    347       2.7446      0.00000
    348       2.8347      0.00000
    349       2.9693      0.00000
    350       2.9952      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
-49.714   0.046  -0.097  11.214  -0.017   0.038   0.028  -0.009
  0.046 -49.531   0.061  -0.017  11.144  -0.025  -0.004  -0.000
 -0.097   0.061 -49.507   0.038  -0.025  11.132   0.001  -0.004
 11.214  -0.017   0.038   4.211   0.007  -0.015  -0.011   0.004
 -0.017  11.144  -0.025   0.007   4.239   0.008   0.000  -0.006
  0.038  -0.025  11.132  -0.015   0.008   4.242  -0.007   0.000
  0.028  -0.004   0.001  -0.011   0.000  -0.007  -9.203  -0.020
 -0.009  -0.000  -0.004   0.004  -0.006   0.000  -0.020  -9.252
 -0.004   0.000  -0.011   0.005  -0.001   0.005   0.026   0.083
 -0.004   0.011  -0.003   0.000  -0.006   0.005   0.026  -0.079
 -0.006   0.003   0.002   0.008   0.001  -0.004  -0.072   0.023
  0.028  -0.004   0.000  -0.010   0.000  -0.007  -9.600  -0.021
 -0.009  -0.001  -0.004   0.004  -0.006   0.000  -0.021  -9.648
 -0.004   0.000  -0.011   0.005  -0.001   0.005   0.025   0.082
 -0.004   0.011  -0.002   0.000  -0.006   0.005   0.025  -0.078
 -0.006   0.003   0.002   0.008   0.001  -0.004  -0.071   0.023
 -0.002   0.001  -0.006   0.008  -0.002   0.003   0.018  -0.008
 -0.004   0.002  -0.011   0.016  -0.004   0.007   0.036  -0.015
 pseudopotential strength for first ion, spin component:           2
-47.258   0.144  -0.248  10.083  -0.062   0.108   0.030  -0.015
  0.144 -46.717   0.131  -0.062   9.849  -0.057  -0.011  -0.008
 -0.248   0.131 -46.761   0.108  -0.057   9.868  -0.010  -0.011
 10.083  -0.062   0.108   4.596   0.019  -0.033  -0.010   0.006
 -0.062   9.849  -0.057   0.019   4.667   0.017   0.003  -0.001
  0.108  -0.057   9.868  -0.033   0.017   4.662  -0.001   0.003
  0.030  -0.011  -0.010  -0.010   0.003  -0.001  -6.921   0.171
 -0.015  -0.008  -0.011   0.006  -0.001   0.003   0.171  -6.813
  0.000  -0.014  -0.009   0.002   0.007   0.003   0.209  -0.076
 -0.011   0.011   0.017   0.003  -0.005  -0.005   0.078  -0.095
 -0.001   0.016  -0.004   0.004  -0.006  -0.001   0.147  -0.161
  0.030  -0.011  -0.010  -0.009   0.003  -0.000  -7.349   0.169
 -0.015  -0.008  -0.011   0.006  -0.001   0.003   0.169  -7.243
  0.001  -0.014  -0.009   0.001   0.007   0.003   0.206  -0.075
 -0.011   0.010   0.016   0.003  -0.005  -0.005   0.077  -0.093
 -0.001   0.016  -0.004   0.003  -0.005  -0.001   0.146  -0.159
  0.003   0.001  -0.004   0.006  -0.002   0.003   0.057  -0.033
  0.006   0.003  -0.008   0.013  -0.005   0.006   0.113  -0.065
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.001  -0.044   0.001  -0.002   0.019  -0.005  -0.007  -0.003  -0.010  -0.018   0.005   0.005   0.003   0.008
  0.000   1.991   0.000   0.001  -0.040   0.001  -0.003  -0.003   0.006  -0.003   0.001   0.003   0.004  -0.004   0.003  -0.002
 -0.001   0.000   1.991  -0.002   0.001  -0.039   0.001  -0.002  -0.005  -0.005  -0.013   0.001   0.003   0.004   0.002   0.013
 -0.044   0.001  -0.002   0.210  -0.020   0.037   0.183   0.027  -0.129   0.048  -0.178  -0.249   0.018   0.164  -0.028   0.225
  0.001  -0.040   0.001  -0.020   0.139  -0.012   0.056   0.003   0.138  -0.033  -0.087  -0.034  -0.014  -0.145   0.025   0.070
 -0.002   0.001  -0.039   0.037  -0.012   0.153   0.067   0.088  -0.080  -0.215  -0.051  -0.100  -0.057   0.098   0.214   0.077
  0.019  -0.003   0.001   0.183   0.056   0.067   5.598   0.281  -0.472   0.355   0.450  -4.703   0.391   1.103  -0.148   0.416
 -0.005  -0.003  -0.002   0.027   0.003   0.088   0.281   5.724  -0.508  -1.928  -0.907   0.395  -4.222   0.027   1.728   0.298
 -0.007   0.006  -0.005  -0.129   0.138  -0.080  -0.472  -0.508   5.242  -0.236   0.082   1.106   0.028  -3.773   0.103  -0.637
 -0.003  -0.003  -0.005   0.048  -0.033  -0.215   0.355  -1.928  -0.236   9.423   1.029  -0.152   1.730   0.107  -7.436  -1.157
 -0.010   0.001  -0.013  -0.178  -0.087  -0.051   0.450  -0.907   0.082   1.029   5.509   0.414   0.302  -0.636  -1.158  -4.346
 -0.018   0.003   0.001  -0.249  -0.034  -0.100  -4.703   0.395   1.106  -0.152   0.414   4.822  -0.941  -1.627  -0.020  -1.096
  0.005   0.004   0.003   0.018  -0.014  -0.057   0.391  -4.222   0.028   1.730   0.302  -0.941   3.835   0.379  -1.581   0.209
  0.005  -0.004   0.004   0.164  -0.145   0.098   1.103   0.027  -3.773   0.107  -0.636  -1.627   0.379   3.395  -0.007   1.081
  0.003   0.003   0.002  -0.028   0.025   0.214  -0.148   1.728   0.103  -7.436  -1.158  -0.020  -1.581  -0.007   6.674   1.274
  0.008  -0.002   0.013   0.225   0.070   0.077   0.416   0.298  -0.637  -1.157  -4.346  -1.096   0.209   1.081   1.274   4.260
 -0.045   0.008  -0.004  -0.093   0.021  -0.038  -0.516   0.142   0.311   0.323   0.433   0.578  -0.186  -0.354  -0.298  -0.444
  0.024  -0.005   0.002   0.002   0.002   0.001   0.035   0.003  -0.027  -0.053  -0.055  -0.025  -0.011   0.021   0.032   0.029
 total augmentation occupancy for first ion, spin component:           2
 -0.003  -0.000  -0.000  -0.009  -0.000   0.000   0.001  -0.000   0.003  -0.002   0.003  -0.002   0.000  -0.003   0.002  -0.002
 -0.000  -0.003   0.000  -0.000  -0.010  -0.000  -0.001  -0.003  -0.004  -0.000   0.003   0.001   0.003   0.004   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000  -0.010  -0.005  -0.001   0.000   0.006  -0.003   0.005   0.001  -0.000  -0.005   0.003
 -0.009  -0.000   0.000   0.012   0.000  -0.001  -0.048   0.063   0.021   0.032   0.026   0.043  -0.047  -0.023  -0.021  -0.030
 -0.000  -0.010  -0.000   0.000   0.014  -0.000   0.036   0.002   0.046  -0.016  -0.053  -0.024   0.004  -0.019   0.014   0.033
  0.000  -0.000  -0.010  -0.001  -0.000   0.015   0.000   0.065   0.013  -0.102   0.041   0.013  -0.046  -0.013   0.061  -0.026
  0.001  -0.001  -0.005  -0.048   0.036   0.000   2.753   1.370   0.928   0.521   1.949  -1.185  -0.900  -0.573  -0.361  -1.319
 -0.000  -0.003  -0.001   0.063   0.002   0.065   1.370   3.971  -1.032  -1.279  -1.415  -0.910  -2.009   0.684   0.975   0.961
  0.003  -0.004   0.000   0.021   0.046   0.013   0.928  -1.032   3.564  -0.409  -1.040  -0.574   0.678  -1.676   0.291   0.680
 -0.002  -0.000   0.006   0.032  -0.016  -0.102   0.521  -1.279  -0.409   6.620   0.359  -0.365   0.980   0.292  -4.001  -0.330
  0.003   0.003  -0.003   0.026  -0.053   0.041   1.949  -1.415  -1.040   0.359   3.390  -1.326   0.957   0.685  -0.334  -1.625
 -0.002   0.001   0.005   0.043  -0.024   0.013  -1.185  -0.910  -0.574  -0.365  -1.326   0.343   0.646   0.418   0.264   0.933
  0.000   0.003   0.001  -0.047   0.004  -0.046  -0.900  -2.009   0.678   0.980   0.957   0.646   0.940  -0.488  -0.709  -0.696
 -0.003   0.004  -0.000  -0.023  -0.019  -0.013  -0.573   0.684  -1.676   0.292   0.685   0.418  -0.488   0.705  -0.205  -0.490
  0.002   0.000  -0.005  -0.021   0.014   0.061  -0.361   0.975   0.291  -4.001  -0.334   0.264  -0.709  -0.205   2.394   0.247
 -0.002  -0.003   0.003  -0.030   0.033  -0.026  -1.319   0.961   0.680  -0.330  -1.625   0.933  -0.696  -0.490   0.247   0.655
  0.002  -0.000   0.000   0.004  -0.002  -0.004  -0.003  -0.065  -0.032   0.144   0.039   0.006   0.026  -0.002  -0.098  -0.041
 -0.001   0.000  -0.000  -0.001   0.001   0.001   0.009   0.004  -0.007  -0.046  -0.044  -0.021   0.011   0.018   0.034   0.044


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.259   6.288   4.890  11.436
  2        0.205   6.189   4.949  11.342
  3        0.208   6.194   4.953  11.356
  4        0.202   6.185   4.946  11.334
  5        0.203   6.187   4.947  11.338
  6        0.203   6.186   4.946  11.334
  7        0.201   6.185   4.947  11.332
  8        0.208   6.196   4.952  11.355
  9        0.204   6.187   4.947  11.338
 10        0.202   6.185   4.946  11.333
 11        0.202   6.185   4.946  11.333
 12        0.203   6.188   4.948  11.338
 13        0.637   0.046   0.000   0.683
 14        0.637   0.046   0.000   0.684
 15        0.637   0.047   0.000   0.683
 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   0.684
 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        0.618   0.118   0.000   0.736
 26        0.856   1.703   0.000   2.560
 27        0.856   1.702   0.000   2.557
 28        0.855   1.699   0.000   2.554
 29        0.855   1.699   0.000   2.554
 30        0.856   1.702   0.000   2.557
 31        0.855   1.700   0.000   2.555
 32        0.869   1.797   0.000   2.666
 33        0.868   1.794   0.000   2.663
 34        0.869   1.791   0.000   2.659
 35        0.857   1.800   0.000   2.657
 36        0.860   1.810   0.000   2.669
 37        0.858   1.803   0.000   2.662
 38        0.859   1.807   0.000   2.666
 39        0.859   1.808   0.000   2.668
 40        0.858   1.802   0.000   2.660
 41        0.859   1.683   0.000   2.541
 42        0.861   1.693   0.000   2.554
 43        0.861   1.693   0.000   2.555
 44        0.861   1.691   0.000   2.552
 45        0.861   1.691   0.000   2.552
 46        0.860   1.689   0.000   2.549
 47        0.878   1.762   0.000   2.640
 48        0.879   1.768   0.000   2.647
 49        0.879   1.767   0.000   2.646
 50        0.856   1.703   0.000   2.559
 51        0.856   1.702   0.000   2.557
 52        0.854   1.697   0.000   2.551
 53        0.855   1.702   0.000   2.557
 54        0.854   1.698   0.000   2.552
 55        0.855   1.701   0.000   2.557
 56        0.869   1.798   0.000   2.667
 57        0.869   1.797   0.000   2.665
 58        0.869   1.797   0.000   2.665
 59        0.859   1.807   0.000   2.666
 60        0.859   1.806   0.000   2.665
 61        0.858   1.801   0.000   2.658
 62        0.859   1.802   0.000   2.661
 63        0.859   1.804   0.000   2.663
 64        0.859   1.807   0.000   2.666
 65        0.860   1.689   0.000   2.550
 66        0.860   1.688   0.000   2.549
 67        0.860   1.690   0.000   2.551
 68        0.860   1.688   0.000   2.548
 69        0.861   1.690   0.000   2.550
 70        0.861   1.691   0.000   2.552
 71        0.879   1.766   0.000   2.645
 72        0.879   1.767   0.000   2.645
 73        0.879   1.765   0.000   2.644
 74        1.550   3.579   0.000   5.130
 75        1.551   3.576   0.000   5.127
 76        1.550   3.573   0.000   5.123
 77        1.550   3.571   0.000   5.122
 78        1.551   3.574   0.000   5.125
 79        1.550   3.570   0.000   5.120
 80        1.563   3.583   0.000   5.146
 81        1.564   3.599   0.000   5.163
 82        1.564   3.600   0.000   5.164
 83        1.565   3.596   0.000   5.161
 84        1.563   3.600   0.000   5.163
 85        1.564   3.596   0.000   5.160
 86        1.569   3.584   0.000   5.153
 87        1.568   3.580   0.000   5.148
 88        1.571   3.569   0.000   5.141
 89        1.568   3.579   0.000   5.147
 90        1.568   3.579   0.000   5.147
 91        1.568   3.577   0.000   5.145
 92        1.550   3.577   0.000   5.127
 93        1.550   3.574   0.000   5.124
 94        1.553   3.558   0.000   5.110
 95        1.550   3.575   0.000   5.124
 96        1.549   3.570   0.000   5.119
 97        1.550   3.574   0.000   5.123
 98        1.564   3.596   0.000   5.160
 99        1.565   3.592   0.000   5.157
100        1.564   3.600   0.000   5.164
101        1.564   3.597   0.000   5.161
102        1.564   3.598   0.000   5.162
103        1.564   3.597   0.000   5.161
104        1.568   3.578   0.000   5.146
105        1.568   3.578   0.000   5.146
106        1.568   3.579   0.000   5.146
107        1.568   3.576   0.000   5.144
108        1.568   3.578   0.000   5.146
109        1.567   3.580   0.000   5.147
110        1.571   3.509   0.000   5.080
------------------------------------------------
tot      109.904 291.225  59.317 460.446
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.017   0.023   3.554   3.594
  2        0.028   0.034   4.318   4.380
  3       -0.028  -0.035  -4.315  -4.379
  4        0.028   0.034   4.325   4.387
  5       -0.028  -0.034  -4.321  -4.383
  6        0.029   0.034   4.321   4.383
  7       -0.028  -0.034  -4.328  -4.390
  8       -0.028  -0.035  -4.303  -4.366
  9        0.028   0.034   4.321   4.383
 10       -0.028  -0.033  -4.326  -4.387
 11        0.028   0.034   4.326   4.388
 12       -0.028  -0.035  -4.323  -4.386
 13       -0.000   0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.010   0.000   0.000   0.010
 26       -0.000  -0.003   0.000  -0.004
 27       -0.001  -0.002   0.000  -0.003
 28       -0.001  -0.002   0.000  -0.003
 29       -0.001  -0.001   0.000  -0.002
 30       -0.001  -0.002   0.000  -0.002
 31        0.000  -0.003   0.000  -0.003
 32       -0.000   0.003   0.000   0.003
 33       -0.000  -0.002   0.000  -0.002
 34       -0.000  -0.003   0.000  -0.003
 35       -0.000   0.003   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000  -0.001   0.000  -0.001
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40        0.000   0.005   0.000   0.006
 41       -0.002  -0.015   0.000  -0.017
 42       -0.002  -0.012   0.000  -0.014
 43        0.001   0.007   0.000   0.008
 44       -0.002  -0.012   0.000  -0.014
 45        0.002   0.012   0.000   0.014
 46       -0.002  -0.011   0.000  -0.013
 47       -0.000  -0.005   0.000  -0.005
 48       -0.000   0.000   0.000   0.000
 49       -0.000  -0.001   0.000  -0.001
 50       -0.000   0.003   0.000   0.003
 51        0.001   0.002   0.000   0.002
 52        0.000   0.001   0.000   0.001
 53        0.001   0.001   0.000   0.001
 54        0.001   0.002   0.000   0.003
 55       -0.000   0.003   0.000   0.003
 56       -0.000  -0.004   0.000  -0.004
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.001  -0.006   0.000  -0.007
 60       -0.000  -0.003   0.000  -0.004
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.003   0.000  -0.004
 63        0.000  -0.000   0.000   0.000
 64       -0.001  -0.006   0.000  -0.007
 65        0.002   0.011   0.000   0.013
 66        0.002   0.012   0.000   0.013
 67       -0.002  -0.013   0.000  -0.016
 68        0.002   0.012   0.000   0.014
 69       -0.002  -0.012   0.000  -0.014
 70        0.002   0.011   0.000   0.013
 71        0.000   0.004   0.000   0.005
 72        0.000   0.001   0.000   0.001
 73        0.000   0.000   0.000   0.000
 74       -0.000   0.000   0.000   0.000
 75       -0.000  -0.011   0.000  -0.011
 76        0.001  -0.005   0.000  -0.005
 77        0.000  -0.006   0.000  -0.006
 78        0.001  -0.007   0.000  -0.006
 79       -0.000   0.002   0.000   0.002
 80       -0.006  -0.030   0.000  -0.035
 81        0.001   0.014   0.000   0.014
 82       -0.001  -0.018   0.000  -0.018
 83        0.001   0.015   0.000   0.015
 84       -0.001  -0.014   0.000  -0.014
 85        0.001   0.014   0.000   0.015
 86       -0.003  -0.023   0.000  -0.027
 87       -0.004  -0.027   0.000  -0.031
 88        0.005   0.033   0.000   0.037
 89       -0.003  -0.026   0.000  -0.030
 90        0.003   0.026   0.000   0.029
 91       -0.003  -0.024   0.000  -0.028
 92        0.001  -0.005   0.000  -0.005
 93       -0.001   0.006   0.000   0.005
 94       -0.001  -0.002   0.000  -0.003
 95       -0.000   0.007   0.000   0.007
 96       -0.000   0.006   0.000   0.006
 97        0.000  -0.004   0.000  -0.004
 98       -0.001  -0.016   0.000  -0.016
 99       -0.000  -0.013   0.000  -0.014
100        0.001   0.012   0.000   0.012
101       -0.001  -0.013   0.000  -0.014
102        0.001   0.014   0.000   0.014
103       -0.001  -0.015   0.000  -0.016
104        0.003   0.024   0.000   0.028
105        0.003   0.027   0.000   0.031
106       -0.003  -0.027   0.000  -0.030
107        0.003   0.025   0.000   0.029
108       -0.003  -0.026   0.000  -0.030
109        0.003   0.025   0.000   0.028
110        0.003   0.022   0.000   0.025
------------------------------------------------
tot       -0.009  -0.082  -0.753  -0.843
 
    FORLOC:  cpu time    0.0637: real time    0.0637
    FORNL :  cpu time   18.0952: real time   18.1367
    STRESS:  cpu time   20.8504: real time   20.8723
    FORCOR:  cpu time    0.4700: real time    0.4704
    OFIELD:  cpu time    0.0014: real time    0.0014

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

         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)   -8.95379

 E6    (eV) :    -5.9679
 E8    (eV) :    -2.9859
 % E8        : 33.35
    FORVDW:  cpu time    0.5798: real time    0.5802

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   631.89744   631.89744   631.89744
  Ewald   53704.51101-10756.53720-10830.67618   178.80725   526.47512  -165.82933
  Hartree 63780.06266  5293.18045  5311.71217    95.36057   563.81888  -109.18074
  E(xc)   -2811.91916 -2826.45291 -2826.75330     0.30296    -0.19953    -0.21516
  Local  ************ -1899.14179 -1838.43356  -266.86603 -1095.16020   265.08172
  n-local -1587.53171 -1552.72283 -1556.84852     2.44418    -0.99162    -0.50356
  augment  1410.79754  1406.49555  1409.19512    -2.11040     1.10607     1.64705
  Kinetic  9493.97436  9709.53942  9705.38488    -9.07466     5.32477    10.09188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.03926    -5.58089    -5.60671     0.02515    -0.00845     0.02100
  -------------------------------------------------------------------------------------
  Total       0.26959     0.67724    -0.12865    -1.11097     0.36504     1.11287
  in kB       0.15671     0.39367    -0.07479    -0.64580     0.21220     0.64690
  external pressure =        0.16 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
 -----------------------------------------------------------------------------------------------
   -.818E+02 0.396E+03 -.405E+03   0.805E+02 -.401E+03 0.406E+03   0.135E+01 0.546E+01 -.126E+01
   0.473E+02 -.751E+03 -.293E+03   -.452E+02 0.749E+03 0.292E+03   -.216E+01 0.210E+01 0.170E+01
   0.787E+01 0.978E+02 0.795E+03   -.566E+01 -.987E+02 -.793E+03   -.219E+01 0.854E+00 -.241E+01
   0.639E+02 0.123E+03 -.789E+03   -.613E+02 -.123E+03 0.786E+03   -.258E+01 0.455E+00 0.260E+01
   0.579E+02 0.629E+03 0.473E+03   -.556E+02 -.627E+03 -.472E+03   -.232E+01 -.246E+01 -.700E+00
   0.506E+02 -.724E+03 0.288E+03   -.484E+02 0.722E+03 -.286E+03   -.218E+01 0.161E+01 -.174E+01
   0.755E+02 0.618E+03 -.501E+03   -.734E+02 -.616E+03 0.500E+03   -.214E+01 -.252E+01 0.860E+00
   0.108E+03 -.802E+03 -.290E+03   -.106E+03 0.800E+03 0.288E+03   -.221E+01 0.168E+01 0.192E+01
   0.117E+03 0.896E+02 0.807E+03   -.115E+03 -.906E+02 -.805E+03   -.233E+01 0.953E+00 -.217E+01
   0.622E+02 0.106E+03 -.778E+03   -.603E+02 -.107E+03 0.776E+03   -.198E+01 0.740E+00 0.232E+01
   0.678E+02 0.631E+03 0.488E+03   -.657E+02 -.628E+03 -.487E+03   -.207E+01 -.268E+01 -.621E+00
   0.748E+02 -.730E+03 0.308E+03   -.727E+02 0.729E+03 -.306E+03   -.213E+01 0.187E+01 -.215E+01
   -.609E+02 0.187E+02 0.369E+02   0.664E+02 -.196E+02 -.385E+02   -.550E+01 0.923E+00 0.155E+01
   -.626E+02 0.237E+02 -.324E+02   0.681E+02 -.246E+02 0.342E+02   -.546E+01 0.892E+00 -.171E+01
   -.600E+02 -.437E+02 -.537E+01   0.655E+02 0.455E+02 0.539E+01   -.551E+01 -.183E+01 -.212E-01
   0.543E+02 -.308E+02 -.464E+02   -.600E+02 0.318E+02 0.480E+02   0.572E+01 -.930E+00 -.156E+01
   0.544E+02 -.264E+02 0.476E+02   -.601E+02 0.273E+02 -.491E+02   0.575E+01 -.860E+00 0.147E+01
   0.520E+02 0.525E+02 -.279E+01   -.577E+02 -.542E+02 0.280E+01   0.575E+01 0.170E+01 -.959E-02
   -.588E+02 0.184E+02 0.344E+02   0.643E+02 -.194E+02 -.360E+02   -.551E+01 0.907E+00 0.154E+01
   -.579E+02 0.195E+02 -.307E+02   0.635E+02 -.203E+02 0.321E+02   -.555E+01 0.816E+00 -.144E+01
   -.599E+02 -.374E+02 -.152E-01   0.654E+02 0.391E+02 0.129E-02   -.553E+01 -.168E+01 0.121E-01
   0.559E+02 -.283E+02 -.501E+02   -.616E+02 0.292E+02 0.517E+02   0.572E+01 -.921E+00 -.155E+01
   0.567E+02 -.286E+02 0.556E+02   -.624E+02 0.295E+02 -.573E+02   0.570E+01 -.870E+00 0.165E+01
   0.575E+02 0.568E+02 -.269E+01   -.632E+02 -.587E+02 0.265E+01   0.572E+01 0.181E+01 0.434E-01
   0.326E+02 0.116E+03 -.124E+03   -.350E+02 -.117E+03 0.131E+03   0.242E+01 0.124E+01 -.765E+01
   -.355E+01 -.171E+03 0.639E+02   0.110E+01 0.176E+03 -.656E+02   0.245E+01 -.515E+01 0.172E+01
   -.176E+02 0.136E+03 0.157E+03   0.149E+02 -.140E+03 -.160E+03   0.266E+01 0.427E+01 0.357E+01
   -.414E+01 0.318E+02 -.171E+03   0.166E+01 -.330E+02 0.176E+03   0.248E+01 0.120E+01 -.520E+01
   0.190E+01 0.279E+02 0.157E+03   -.429E+01 -.290E+02 -.162E+03   0.239E+01 0.113E+01 0.514E+01
   0.217E+01 -.162E+03 -.529E+02   -.456E+01 0.167E+03 0.546E+02   0.238E+01 -.507E+01 -.167E+01
   -.325E+01 0.128E+03 -.107E+03   0.822E+00 -.132E+03 0.111E+03   0.243E+01 0.390E+01 -.349E+01
   -.119E+03 0.167E+02 0.455E+02   0.120E+03 -.170E+02 -.461E+02   -.187E+01 0.262E+00 0.612E+00
   -.127E+03 0.339E+02 -.157E+02   0.129E+03 -.343E+02 0.164E+02   -.183E+01 0.415E+00 -.705E+00
   -.111E+03 -.534E+02 -.227E+02   0.113E+03 0.541E+02 0.228E+02   -.196E+01 -.612E+00 -.276E-01
   0.116E+02 -.158E+03 -.257E+02   -.111E+02 0.159E+03 0.255E+02   -.593E+00 -.630E+00 0.156E+00
   0.168E+02 0.486E+02 0.145E+03   -.162E+02 -.489E+02 -.145E+03   -.560E+00 0.374E+00 0.503E+00
   0.860E+01 0.917E+02 -.117E+03   -.814E+01 -.919E+02 0.117E+03   -.449E+00 0.236E+00 -.492E+00
   0.132E+02 0.101E+03 0.110E+03   -.126E+02 -.101E+03 -.110E+03   -.527E+00 0.273E+00 0.592E+00
   0.171E+02 -.146E+03 0.327E+02   -.164E+02 0.147E+03 -.327E+02   -.619E+00 -.674E+00 -.750E-01
   0.159E+02 0.446E+02 -.139E+03   -.153E+02 -.450E+02 0.139E+03   -.562E+00 0.397E+00 -.482E+00
   -.603E+02 -.290E+03 -.732E+01   0.636E+02 0.295E+03 0.422E+01   -.326E+01 -.445E+01 0.311E+01
   -.442E+02 0.129E+03 0.242E+03   0.473E+02 -.134E+03 -.244E+03   -.314E+01 0.490E+01 0.247E+01
   -.574E+02 0.126E+03 -.241E+03   0.604E+02 -.125E+03 0.247E+03   -.295E+01 -.270E+00 -.537E+01
   -.438E+02 0.146E+03 0.229E+03   0.469E+02 -.145E+03 -.234E+03   -.310E+01 -.385E+00 0.546E+01
   -.422E+02 -.272E+03 0.705E+01   0.453E+02 0.277E+03 -.410E+01   -.319E+01 -.470E+01 -.296E+01
   -.414E+02 0.132E+03 -.239E+03   0.444E+02 -.137E+03 0.242E+03   -.307E+01 0.492E+01 -.248E+01
   0.903E+02 -.773E+02 -.112E+03   -.925E+02 0.777E+02 0.113E+03   0.218E+01 -.459E+00 -.745E+00
   0.937E+02 -.662E+02 0.120E+03   -.959E+02 0.667E+02 -.120E+03   0.219E+01 -.454E+00 0.756E+00
   0.863E+02 0.129E+03 -.609E+01   -.885E+02 -.130E+03 0.606E+01   0.219E+01 0.775E+00 0.236E-01
   0.646E+01 -.169E+03 0.561E+02   -.890E+01 0.174E+03 -.576E+02   0.244E+01 -.515E+01 0.154E+01
   0.392E+01 0.131E+03 0.115E+03   -.631E+01 -.135E+03 -.119E+03   0.239E+01 0.399E+01 0.358E+01
   0.149E+02 0.820E+01 -.195E+03   -.173E+02 -.951E+01 0.200E+03   0.238E+01 0.132E+01 -.506E+01
   -.203E+01 0.352E+02 0.167E+03   -.447E+00 -.363E+02 -.173E+03   0.248E+01 0.109E+01 0.523E+01
   -.646E+01 -.153E+03 -.395E+02   0.398E+01 0.158E+03 0.411E+02   0.248E+01 -.509E+01 -.153E+01
   0.229E+01 0.127E+03 -.115E+03   -.474E+01 -.131E+03 0.119E+03   0.245E+01 0.393E+01 -.360E+01
   -.112E+03 0.159E+02 0.347E+02   0.114E+03 -.162E+02 -.352E+02   -.190E+01 0.276E+00 0.497E+00
   -.111E+03 0.208E+02 -.282E+02   0.113E+03 -.211E+02 0.287E+02   -.197E+01 0.290E+00 -.491E+00
   -.117E+03 -.375E+02 -.753E+00   0.119E+03 0.380E+02 0.740E+00   -.188E+01 -.573E+00 0.132E-01
   0.227E+02 -.152E+03 -.349E+02   -.222E+02 0.153E+03 0.348E+02   -.517E+00 -.638E+00 0.445E-01
   0.203E+02 0.435E+02 0.191E+03   -.199E+02 -.438E+02 -.192E+03   -.411E+00 0.384E+00 0.365E+00
   0.354E+02 0.955E+02 -.130E+03   -.348E+02 -.959E+02 0.130E+03   -.558E+00 0.309E+00 -.508E+00
   0.237E+02 0.102E+03 0.102E+03   -.231E+02 -.102E+03 -.102E+03   -.559E+00 0.247E+00 0.529E+00
   0.160E+02 -.144E+03 0.534E+02   -.155E+02 0.145E+03 -.533E+02   -.562E+00 -.695E+00 -.815E-01
   0.184E+02 0.439E+02 -.150E+03   -.178E+02 -.442E+02 0.150E+03   -.524E+00 0.318E+00 -.539E+00
   -.355E+02 -.278E+03 -.103E+02   0.386E+02 0.282E+03 0.740E+01   -.313E+01 -.460E+01 0.293E+01
   -.276E+02 0.112E+03 0.285E+03   0.307E+02 -.117E+03 -.287E+03   -.313E+01 0.502E+01 0.215E+01
   -.182E+02 0.140E+03 -.239E+03   0.213E+02 -.140E+03 0.245E+03   -.315E+01 -.205E+00 -.542E+01
   -.370E+02 0.145E+03 0.230E+03   0.401E+02 -.145E+03 -.236E+03   -.310E+01 -.193E+00 0.541E+01
   -.392E+02 -.272E+03 0.228E+02   0.423E+02 0.277E+03 -.198E+02   -.311E+01 -.468E+01 -.295E+01
   -.391E+02 0.126E+03 -.247E+03   0.423E+02 -.130E+03 0.249E+03   -.312E+01 0.485E+01 -.246E+01
   0.976E+02 -.718E+02 -.125E+03   -.998E+02 0.723E+02 0.126E+03   0.217E+01 -.447E+00 -.743E+00
   0.978E+02 -.671E+02 0.151E+03   -.100E+03 0.675E+02 -.152E+03   0.222E+01 -.399E+00 0.633E+00
   0.104E+03 0.139E+03 -.129E+02   -.107E+03 -.140E+03 0.129E+02   0.220E+01 0.843E+00 0.115E-01
   -.707E+02 -.279E+03 0.225E+03   0.885E+02 0.254E+03 -.221E+03   -.178E+02 0.249E+02 -.371E+01
   -.107E+03 0.302E+03 0.188E+03   0.123E+03 -.286E+03 -.168E+03   -.164E+02 -.154E+02 -.196E+02
   -.670E+02 -.576E+02 -.343E+03   0.847E+02 0.671E+02 0.320E+03   -.177E+02 -.952E+01 0.234E+02
   -.627E+02 -.711E+02 0.327E+03   0.802E+02 0.816E+02 -.303E+03   -.175E+02 -.105E+02 -.238E+02
   -.525E+02 -.259E+03 -.213E+03   0.695E+02 0.233E+03 0.210E+03   -.171E+02 0.260E+02 0.320E+01
   -.713E+02 0.322E+03 -.118E+03   0.894E+02 -.307E+03 0.982E+02   -.181E+02 -.157E+02 0.201E+02
   -.839E+02 -.272E+03 -.779E+02   0.101E+03 0.244E+03 0.859E+02   -.176E+02 0.276E+02 -.797E+01
   -.473E+02 0.551E+02 0.243E+03   0.635E+02 -.332E+02 -.223E+03   -.162E+02 -.219E+02 -.208E+02
   -.680E+02 0.193E+03 -.172E+03   0.855E+02 -.189E+03 0.143E+03   -.175E+02 -.433E+01 0.294E+02
   -.513E+02 0.193E+03 0.161E+03   0.683E+02 -.186E+03 -.132E+03   -.170E+02 -.682E+01 -.295E+02
   -.413E+02 -.233E+03 0.580E+02   0.567E+02 0.203E+03 -.659E+02   -.155E+02 0.291E+02 0.793E+01
   -.444E+02 0.596E+02 -.245E+03   0.607E+02 -.377E+02 0.224E+03   -.163E+02 -.219E+02 0.205E+02
   0.693E+02 -.586E+03 -.198E+03   -.104E+03 0.608E+03 0.210E+03   0.351E+02 -.220E+02 -.122E+02
   0.673E+02 0.110E+03 0.572E+03   -.103E+03 -.111E+03 -.595E+03   0.353E+02 0.259E+00 0.237E+02
   0.272E+02 0.341E+03 -.410E+03   -.653E+02 -.358E+03 0.422E+03   0.381E+02 0.164E+02 -.125E+02
   0.707E+02 0.437E+03 0.369E+03   -.106E+03 -.457E+03 -.381E+03   0.351E+02 0.203E+02 0.118E+02
   0.743E+02 -.544E+03 0.191E+03   -.109E+03 0.565E+03 -.203E+03   0.351E+02 -.206E+02 0.121E+02
   0.815E+02 0.113E+03 -.561E+03   -.117E+03 -.113E+03 0.584E+03   0.357E+02 0.107E+00 -.234E+02
   -.418E+02 -.277E+03 0.236E+03   0.591E+02 0.251E+03 -.234E+03   -.172E+02 0.257E+02 -.206E+01
   -.457E+02 0.325E+03 0.119E+03   0.630E+02 -.309E+03 -.984E+02   -.173E+02 -.153E+02 -.207E+02
   -.511E+02 -.173E+03 -.376E+03   0.695E+02 0.187E+03 0.354E+03   -.184E+02 -.143E+02 0.218E+02
   -.580E+02 -.485E+02 0.339E+03   0.753E+02 0.582E+02 -.316E+03   -.173E+02 -.972E+01 -.234E+02
   -.700E+02 -.255E+03 -.220E+03   0.877E+02 0.230E+03 0.218E+03   -.177E+02 0.250E+02 0.203E+01
   -.569E+02 0.322E+03 -.119E+03   0.743E+02 -.307E+03 0.987E+02   -.175E+02 -.152E+02 0.203E+02
   -.352E+02 -.245E+03 -.786E+02   0.518E+02 0.217E+03 0.872E+02   -.166E+02 0.289E+02 -.854E+01
   -.440E+02 -.399E+02 0.342E+03   0.617E+02 0.643E+02 -.323E+03   -.177E+02 -.244E+02 -.182E+02
   -.287E+01 0.173E+03 -.164E+03   0.186E+02 -.166E+03 0.134E+03   -.157E+02 -.639E+01 0.296E+02
   -.375E+02 0.185E+03 0.169E+03   0.532E+02 -.178E+03 -.140E+03   -.157E+02 -.678E+01 -.295E+02
   -.442E+02 -.237E+03 0.876E+02   0.606E+02 0.208E+03 -.958E+02   -.164E+02 0.288E+02 0.816E+01
   -.479E+02 0.461E+02 -.250E+03   0.649E+02 -.241E+02 0.230E+03   -.170E+02 -.220E+02 0.208E+02
   0.854E+02 -.549E+03 -.184E+03   -.121E+03 0.569E+03 0.196E+03   0.354E+02 -.202E+02 -.112E+02
   0.105E+03 0.106E+03 0.595E+03   -.141E+03 -.108E+03 -.618E+03   0.357E+02 0.181E+01 0.224E+02
   0.103E+03 0.432E+03 -.383E+03   -.138E+03 -.452E+03 0.395E+03   0.354E+02 0.202E+02 -.118E+02
   0.914E+02 0.431E+03 0.374E+03   -.127E+03 -.451E+03 -.386E+03   0.359E+02 0.198E+02 0.119E+02
   0.867E+02 -.541E+03 0.209E+03   -.122E+03 0.561E+03 -.221E+03   0.354E+02 -.199E+02 0.121E+02
   0.805E+02 0.105E+03 -.574E+03   -.115E+03 -.105E+03 0.597E+03   0.349E+02 -.339E-01 -.235E+02
   0.122E+03 0.743E+03 -.254E+03   -.119E+03 -.758E+03 0.221E+03   -.303E+01 0.145E+02 0.336E+02
 -----------------------------------------------------------------------------------------------
   0.170E+02 -.162E+02 -.229E+02   -.313E-12 0.000E+00 0.111E-11   -.170E+02 0.161E+02 0.229E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.59476     -0.87868      9.42068         0.000180      0.006192     -0.002336
      3.17977      1.05855      9.04060         0.003589     -0.001217      0.001851
      0.84865     -0.28740      7.61790         0.000744     -0.000111     -0.006703
      3.16718      7.24961      5.46514         0.002329     -0.004432     -0.004966
      0.83686      6.68431      3.60471        -0.002523     -0.003107     -0.002818
     -1.48698      8.58877      4.04974        -0.001193      0.004499     -0.002390
      5.52092     -0.82033      9.48682        -0.001477     -0.000056     -0.004331
     10.14609      1.07949      9.00783        -0.000912      0.005309      0.002280
      7.83552     -0.25746      7.59706         0.000935     -0.000336      0.003590
     10.19294      7.29653      5.45196        -0.005530      0.000415     -0.004037
      7.86210      6.72587      3.59379        -0.002998     -0.000764      0.000473
      5.52143      8.61672      4.03311        -0.002989     -0.004704     -0.001334
      2.74876      3.56073      6.30302         0.002650      0.006654      0.018153
      0.42814     -3.85867      6.78329        -0.002683     -0.002455      0.001199
     -1.85598      0.26524     13.05265         0.000203      0.004024     -0.000773
     -1.97256      4.30748      7.58329        -0.002932      0.003803      0.005297
      0.38322     11.87835      5.51457         0.007699      0.004131     -0.009103
      2.69775      6.37792      0.02348        -0.004397      0.002380     -0.003662
      9.77902      3.65717      6.32589        -0.001616     -0.003935     -0.008671
      5.13798     11.18735      6.71996        -0.003291     -0.009487      0.007082
      7.45150      7.75663      0.01245         0.000164     -0.006330     -0.001805
      5.05468      4.40608      7.60677         0.002703      0.001052      0.000506
      7.40521     11.94333      5.40280        -0.003420     -0.000714      0.005024
      7.43865     -1.23498     13.02735         0.002533     -0.003167     -0.000786
     11.38226     -2.61369     10.65627         0.017373      0.014449      0.016404
      1.06026      2.76010      7.36547        -0.000170      0.001744      0.011148
     -1.26361     -2.53506      6.90185        -0.000501      0.001787     -0.000840
      3.41456     -0.24614     11.83854        -0.001055     -0.002950     -0.003596
     -1.21222      7.27514      1.22498         0.000835     -0.000195      0.001250
      3.43674     10.35397      5.69613        -0.003795     -0.007240     -0.003504
      1.06900      4.89492      6.13325         0.002142      0.000539      0.009734
      1.71256      3.73477      6.59377         0.000789      0.011616      0.012390
     -0.60049     -3.69226      6.46365        -0.002877     -0.002478      0.000698
     -2.89046     -0.07795     13.04653         0.000853      0.003979     -0.001978
     -0.31106      2.96992      7.74264        -0.003928      0.008582      0.007922
      4.39105     -2.38894      6.56778         0.010757      0.005678      0.000162
      2.02766     -0.63495     11.84743        -0.003597     -0.001316      0.000214
      4.38023      6.86287      1.24557        -0.003240     -0.003065     -0.001978
      2.05640     10.56180      5.34451         0.004140      0.001104     -0.001520
     -0.30768      5.09864      6.50804        -0.002106      0.005613      0.005749
     -1.14414      2.02351      8.49916         0.005924     -0.001302      0.002403
      3.56598     -1.27831      7.03404        -0.004220      0.003448     -0.010252
      1.18883     -0.75941     10.65026         0.005078      0.002145     -0.007354
      3.56484      6.69211      2.44728        -0.000697     -0.002930     -0.000791
      1.22961      9.59574      4.62481        -0.002665      0.001702     -0.001692
     -1.12592      6.22309      6.04780        -0.001323      0.000558     -0.000552
     -0.93290      4.14192      7.30730         0.003792     -0.000624      0.008620
      1.42866     11.72610      5.77658        -0.003695     -0.003242     -0.012611
      3.74337      6.67997      0.02064         0.001334      0.001589     -0.005974
      8.08252      2.84392      7.36825        -0.001062     -0.001204     -0.004118
      5.76917     -2.58678      6.92945         0.000324     -0.003974     -0.002498
     10.47232     -0.23311     11.80695        -0.001085      0.006461     -0.000148
      5.75837      7.27566      1.24843         0.000283     -0.003809     -0.003755
     10.43827     10.39207      5.69143        -0.003754     -0.002100      0.003621
      8.09512      4.98438      6.15300        -0.000533     -0.002147     -0.003912
      8.74214      3.82835      6.61496        -0.000550     -0.003565     -0.005937
      4.09332     11.34175      6.44934         0.004769     -0.002258      0.006635
      6.40796      7.44127      0.01513        -0.001728     -0.006354      0.000549
      6.71168      3.06474      7.74420         0.002266     -0.002335     -0.001657
     11.38344     -2.32180      6.49977        -0.001101      0.000669      0.001037
      9.10488     -0.69091     11.80866         0.000923      0.002677     -0.001445
     11.42294      6.84336      1.21232         0.002531     -0.001752     -0.002109
      9.07266     10.61364      5.29476        -0.004767     -0.003940      0.004841
      6.72383      5.19766      6.53548         0.001729     -0.000554     -0.002638
      5.88757      2.09570      8.46658        -0.001980      0.001673     -0.000469
     10.55423     -1.20203      6.94835         0.003392      0.000132      0.001672
      8.26907     -0.84160     10.61521        -0.000790     -0.000226     -0.000025
     10.58465      6.70185      2.40858         0.001597      0.000155     -0.000894
      8.25235      9.64238      4.57034        -0.004663      0.000811      0.000094
      5.90375      6.31399      6.06935         0.000358     -0.000801     -0.000400
      6.09444      4.24194      7.32940        -0.000411     -0.000097     -0.000522
     10.77509     -3.28337      5.69926        -0.005514     -0.000630      0.004875
      8.47805     -0.91126     13.03501         0.001750     -0.000720      0.002838
      1.71746      1.64525      7.70263        -0.001625      0.004262      0.009954
     -0.62688     -1.67526      7.70812         0.000121      0.001204     -0.006108
      4.07724      0.01975     10.70566        -0.001394     -0.003605     -0.001729
     -0.56575      7.55339      2.36218         0.001210     -0.000656      0.000452
      4.08719      9.23544      5.36263         0.000642     -0.002940     -0.000161
      1.73095      5.74554      5.34058        -0.000086      0.001330      0.004614
     -0.68522      0.82501      8.75584        -0.000529      0.000847      0.000549
      4.05145     -0.48065      7.93646         0.009443      0.003023     -0.007065
      1.71713     -0.45191      9.50400         0.002761     -0.015578     -0.002896
      4.06090      7.06377      3.58824        -0.002018     -0.004200     -0.004440
      1.70785      8.40691      4.40881         0.001540     -0.004353     -0.001886
     -0.63037      7.02260      5.15034        -0.001144     -0.002894     -0.002107
     -2.31242      2.37714      8.85853        -0.005373      0.001853      0.005559
      2.38325     -1.12672      6.57839         0.013467      0.004591     -0.003976
     -0.02118     -1.13836     10.75075        -0.008968      0.011930     -0.000589
      2.38161      6.21920      2.35903        -0.002533     -0.004519     -0.001704
      0.04956      9.90967      4.25198         0.001707     -0.000367      0.002430
     -2.30898      6.38907      6.49718        -0.002484      0.000270     -0.002560
      8.72861      1.71415      7.67305         0.000585     -0.002105     -0.005266
      6.41731     -1.73936      7.73723         0.004859     -0.004930      0.000759
     11.12496      0.11530     10.68574        -0.002455      0.009599      0.001085
      6.41761      7.54535      2.38217        -0.001577     -0.006435     -0.002185
     11.09710      9.26251      5.39137        -0.003025     -0.002710      0.000822
      8.74935      5.82303      5.33914         0.000267     -0.002084     -0.006795
      6.38139      0.91758      8.70421         0.001383     -0.001722      0.002119
     11.05546     -0.35085      7.79088         0.000395     -0.002454      0.003922
      8.74713     -0.45108      9.47310         0.000677     -0.000609      0.000091
     11.06811      7.08824      3.55119        -0.001213      0.005085     -0.000949
      8.74493      8.46005      4.34970        -0.003122      0.000114     -0.003006
      6.39891      7.10760      5.16994        -0.000043     -0.000536     -0.002784
      4.69850      2.40089      8.82045         0.002781     -0.001991     -0.002131
      9.35372     -1.08698      6.52534        -0.003099      0.001639      0.001784
      7.08476     -1.30666     10.71308         0.001370      0.001111      0.000363
      9.39764      6.24367      2.31473        -0.000402     -0.000707     -0.003773
      7.06820      9.94493      4.20160        -0.002836      0.000053     -0.001317
      4.71698      6.46790      6.51787         0.001464     -0.001878     -0.001923
     11.66742     -2.48812      9.73135         0.000353      0.007418      0.019426
 -----------------------------------------------------------------------------------
    total drift:                               -0.008245     -0.007315      0.008757


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -861.30560154 eV

  energy  without entropy=     -861.30560154  energy(sigma->0) =     -861.30560154
 


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


    POTLOK:  cpu time    0.4871: real time    0.4874


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


 stress matrix after NEB project (eV)
      0.26959     -1.11097      1.11287
     -1.11097      0.67724      0.36504
      1.11287      0.36504     -0.12865
  FORCES: max atom, RMS     0.027923    0.007712
  FORCE total and by dimension    0.080883    0.019426
  Stress total and by dimension    2.399974    1.112869
 writing wavefunctions
     LOOP+:  cpu time  142.2860: real time  142.7001
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.259   6.288   4.890  11.436
  2        0.205   6.189   4.949  11.342
  3        0.208   6.194   4.953  11.356
  4        0.202   6.185   4.946  11.334
  5        0.203   6.187   4.947  11.338
  6        0.203   6.186   4.946  11.334
  7        0.201   6.185   4.947  11.332
  8        0.208   6.196   4.952  11.355
  9        0.204   6.187   4.947  11.338
 10        0.202   6.185   4.946  11.333
 11        0.202   6.185   4.946  11.333
 12        0.203   6.188   4.948  11.338
 13        0.637   0.046   0.000   0.683
 14        0.637   0.046   0.000   0.684
 15        0.637   0.047   0.000   0.683
 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   0.684
 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        0.618   0.118   0.000   0.736
 26        0.856   1.703   0.000   2.560
 27        0.856   1.702   0.000   2.557
 28        0.855   1.699   0.000   2.554
 29        0.855   1.699   0.000   2.554
 30        0.856   1.702   0.000   2.557
 31        0.855   1.700   0.000   2.555
 32        0.869   1.797   0.000   2.666
 33        0.868   1.794   0.000   2.663
 34        0.869   1.791   0.000   2.659
 35        0.857   1.800   0.000   2.657
 36        0.860   1.810   0.000   2.669
 37        0.858   1.803   0.000   2.662
 38        0.859   1.807   0.000   2.666
 39        0.859   1.808   0.000   2.668
 40        0.858   1.802   0.000   2.660
 41        0.859   1.683   0.000   2.541
 42        0.861   1.693   0.000   2.554
 43        0.861   1.693   0.000   2.555
 44        0.861   1.691   0.000   2.552
 45        0.861   1.691   0.000   2.552
 46        0.860   1.689   0.000   2.549
 47        0.878   1.762   0.000   2.640
 48        0.879   1.768   0.000   2.647
 49        0.879   1.767   0.000   2.646
 50        0.856   1.703   0.000   2.559
 51        0.856   1.702   0.000   2.557
 52        0.854   1.697   0.000   2.551
 53        0.855   1.702   0.000   2.557
 54        0.854   1.698   0.000   2.552
 55        0.855   1.701   0.000   2.557
 56        0.869   1.798   0.000   2.667
 57        0.869   1.797   0.000   2.665
 58        0.869   1.797   0.000   2.665
 59        0.859   1.807   0.000   2.666
 60        0.859   1.806   0.000   2.665
 61        0.858   1.801   0.000   2.658
 62        0.859   1.802   0.000   2.661
 63        0.859   1.804   0.000   2.663
 64        0.859   1.807   0.000   2.666
 65        0.860   1.689   0.000   2.550
 66        0.860   1.688   0.000   2.549
 67        0.860   1.690   0.000   2.551
 68        0.860   1.688   0.000   2.548
 69        0.861   1.690   0.000   2.550
 70        0.861   1.691   0.000   2.552
 71        0.879   1.766   0.000   2.645
 72        0.879   1.767   0.000   2.645
 73        0.879   1.765   0.000   2.644
 74        1.550   3.579   0.000   5.130
 75        1.551   3.576   0.000   5.127
 76        1.550   3.573   0.000   5.123
 77        1.550   3.571   0.000   5.122
 78        1.551   3.574   0.000   5.125
 79        1.550   3.570   0.000   5.120
 80        1.563   3.583   0.000   5.146
 81        1.564   3.599   0.000   5.163
 82        1.564   3.600   0.000   5.164
 83        1.565   3.596   0.000   5.161
 84        1.563   3.600   0.000   5.163
 85        1.564   3.596   0.000   5.160
 86        1.569   3.584   0.000   5.153
 87        1.568   3.580   0.000   5.148
 88        1.571   3.569   0.000   5.141
 89        1.568   3.579   0.000   5.147
 90        1.568   3.579   0.000   5.147
 91        1.568   3.577   0.000   5.145
 92        1.550   3.577   0.000   5.127
 93        1.550   3.574   0.000   5.124
 94        1.553   3.558   0.000   5.110
 95        1.550   3.575   0.000   5.124
 96        1.549   3.570   0.000   5.119
 97        1.550   3.574   0.000   5.123
 98        1.564   3.596   0.000   5.160
 99        1.565   3.592   0.000   5.157
100        1.564   3.600   0.000   5.164
101        1.564   3.597   0.000   5.161
102        1.564   3.598   0.000   5.162
103        1.564   3.597   0.000   5.161
104        1.568   3.578   0.000   5.146
105        1.568   3.578   0.000   5.146
106        1.568   3.579   0.000   5.146
107        1.568   3.576   0.000   5.144
108        1.568   3.578   0.000   5.146
109        1.567   3.580   0.000   5.147
110        1.571   3.509   0.000   5.080
------------------------------------------------
tot      109.904 291.225  59.317 460.446
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.017   0.023   3.554   3.594
  2        0.028   0.034   4.318   4.380
  3       -0.028  -0.035  -4.315  -4.379
  4        0.028   0.034   4.325   4.387
  5       -0.028  -0.034  -4.321  -4.383
  6        0.029   0.034   4.321   4.383
  7       -0.028  -0.034  -4.328  -4.390
  8       -0.028  -0.035  -4.303  -4.366
  9        0.028   0.034   4.321   4.383
 10       -0.028  -0.033  -4.326  -4.387
 11        0.028   0.034   4.326   4.388
 12       -0.028  -0.035  -4.323  -4.386
 13       -0.000   0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.010   0.000   0.000   0.010
 26       -0.000  -0.003   0.000  -0.004
 27       -0.001  -0.002   0.000  -0.003
 28       -0.001  -0.002   0.000  -0.003
 29       -0.001  -0.001   0.000  -0.002
 30       -0.001  -0.002   0.000  -0.002
 31        0.000  -0.003   0.000  -0.003
 32       -0.000   0.003   0.000   0.003
 33       -0.000  -0.002   0.000  -0.002
 34       -0.000  -0.003   0.000  -0.003
 35       -0.000   0.003   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000  -0.001   0.000  -0.001
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40        0.000   0.005   0.000   0.006
 41       -0.002  -0.015   0.000  -0.017
 42       -0.002  -0.012   0.000  -0.014
 43        0.001   0.007   0.000   0.008
 44       -0.002  -0.012   0.000  -0.014
 45        0.002   0.012   0.000   0.014
 46       -0.002  -0.011   0.000  -0.013
 47       -0.000  -0.005   0.000  -0.005
 48       -0.000   0.000   0.000   0.000
 49       -0.000  -0.001   0.000  -0.001
 50       -0.000   0.003   0.000   0.003
 51        0.001   0.002   0.000   0.002
 52        0.000   0.001   0.000   0.001
 53        0.001   0.001   0.000   0.001
 54        0.001   0.002   0.000   0.003
 55       -0.000   0.003   0.000   0.003
 56       -0.000  -0.004   0.000  -0.004
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.001  -0.006   0.000  -0.007
 60       -0.000  -0.003   0.000  -0.004
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.003   0.000  -0.004
 63        0.000  -0.000   0.000   0.000
 64       -0.001  -0.006   0.000  -0.007
 65        0.002   0.011   0.000   0.013
 66        0.002   0.012   0.000   0.013
 67       -0.002  -0.013   0.000  -0.016
 68        0.002   0.012   0.000   0.014
 69       -0.002  -0.012   0.000  -0.014
 70        0.002   0.011   0.000   0.013
 71        0.000   0.004   0.000   0.005
 72        0.000   0.001   0.000   0.001
 73        0.000   0.000   0.000   0.000
 74       -0.000   0.000   0.000   0.000
 75       -0.000  -0.011   0.000  -0.011
 76        0.001  -0.005   0.000  -0.005
 77        0.000  -0.006   0.000  -0.006
 78        0.001  -0.007   0.000  -0.006
 79       -0.000   0.002   0.000   0.002
 80       -0.006  -0.030   0.000  -0.035
 81        0.001   0.014   0.000   0.014
 82       -0.001  -0.018   0.000  -0.018
 83        0.001   0.015   0.000   0.015
 84       -0.001  -0.014   0.000  -0.014
 85        0.001   0.014   0.000   0.015
 86       -0.003  -0.023   0.000  -0.027
 87       -0.004  -0.027   0.000  -0.031
 88        0.005   0.033   0.000   0.037
 89       -0.003  -0.026   0.000  -0.030
 90        0.003   0.026   0.000   0.029
 91       -0.003  -0.024   0.000  -0.028
 92        0.001  -0.005   0.000  -0.005
 93       -0.001   0.006   0.000   0.005
 94       -0.001  -0.002   0.000  -0.003
 95       -0.000   0.007   0.000   0.007
 96       -0.000   0.006   0.000   0.006
 97        0.000  -0.004   0.000  -0.004
 98       -0.001  -0.016   0.000  -0.016
 99       -0.000  -0.013   0.000  -0.014
100        0.001   0.012   0.000   0.012
101       -0.001  -0.013   0.000  -0.014
102        0.001   0.014   0.000   0.014
103       -0.001  -0.015   0.000  -0.016
104        0.003   0.024   0.000   0.028
105        0.003   0.027   0.000   0.031
106       -0.003  -0.027   0.000  -0.030
107        0.003   0.025   0.000   0.029
108       -0.003  -0.026   0.000  -0.030
109        0.003   0.025   0.000   0.028
110        0.003   0.022   0.000   0.025
------------------------------------------------
tot       -0.009  -0.082  -0.753  -0.843
 

 total amount of memory used by VASP on root node   201443. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30195. 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):      236.280
                            User time (sec):      233.470
                          System time (sec):        2.810
                         Elapsed time (sec):      239.132
  
                   Maximum memory used (kb):      406824.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99115
                          Major page faults:            8
                 Voluntary context switches:         6727
