 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.11  15:18:15
 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  0.245  0.265  0.090-  88 2.06  82 2.08  78 2.11  86 2.11  74 2.19   6 3.00   3 3.04
   2  0.255  0.736  0.906-  89 2.04  83 2.07  87 2.07  79 2.08  75 2.25   5 3.02   4 3.09
   3  0.110  0.328  0.233-  90 2.06  84 2.08  88 2.10  74 2.11  94 2.19  12 3.00   1 3.04
   4  0.401  0.684  0.769- 110 1.81  91 1.98  89 2.01  75 2.09  85 2.19  95 2.29  11 3.01   2 3.09

   5  0.052  0.592  0.826-  87 2.05  99 2.08 109 2.09  77 2.10  79 2.19  10 3.00   2 3.02
   6  0.447  0.408  0.173-  86 2.06  98 2.08  76 2.11 108 2.12  78 2.19   1 3.00   9 3.02
   7  0.742  0.263  0.091- 106 2.06 100 2.07  96 2.10 104 2.10  92 2.19   9 3.04  12 3.06
   8  0.759  0.737  0.911- 107 2.05 101 2.06 105 2.10  97 2.11  93 2.20  10 3.02  11 3.02
   9  0.609  0.327  0.237- 108 2.07 102 2.07 106 2.10  92 2.10  76 2.19   6 3.02   7 3.04
  10  0.889  0.673  0.764- 109 2.05 103 2.09 107 2.10  93 2.10  77 2.21   5 3.00   8 3.02
  11  0.555  0.593  0.831- 105 2.05  81 2.05  95 2.08  97 2.16  91 2.16   4 3.01   8 3.02
  12  0.948  0.410  0.172- 104 2.05  80 2.09  90 2.10  94 2.10  96 2.22   3 3.00   7 3.06
  13  0.098  0.556  0.031-  38 1.09
  14  0.403  0.445  0.961-  39 1.09
  15  0.181  0.022  0.052-  40 1.09
  16  0.321  0.975  0.942-  41 1.09
  17  0.169  0.531  0.479-  42 1.09
  18  0.326  0.473  0.523-  43 1.09
  19  0.598  0.556  0.035-  62 1.09
  20  0.903  0.444  0.967-  63 1.09
  21  0.681  0.023  0.059-  64 1.09
  22  0.819  0.979  0.945-  65 1.09
  23  0.668  0.535  0.483-  66 1.09
  24  0.829  0.467  0.520-  67 1.09
  25  0.489  0.725  0.669- 110 0.98
  26  0.197  0.469  0.051-  38 1.40  32 1.43  44 1.48
  27  0.305  0.531  0.939-  39 1.41  33 1.43  45 1.49
  28  0.461  0.084  0.031-  41 1.41  58 1.43  46 1.48
  29  0.039  0.915  0.967-  40 1.40  59 1.43  47 1.48
  30  0.081  0.552  0.586-  42 1.40  61 1.43  49 1.49
  31  0.415  0.449  0.416-  43 1.40  60 1.43  48 1.48
  32  0.285  0.437  0.032-  86 1.35  39 1.40  26 1.43
  33  0.217  0.564  0.960-  87 1.35  38 1.40  27 1.43
  34  0.066  0.100  0.062-  88 1.35  40 1.40  52 1.43
  35  0.437  0.899  0.938-  89 1.36  41 1.40  53 1.43
  36  0.015  0.464  0.400-  90 1.35  42 1.40  55 1.43
  37  0.480  0.541  0.602-  91 1.36  43 1.40  54 1.43
  38  0.166  0.531  0.015-  13 1.09  33 1.40  26 1.40
  39  0.336  0.469  0.976-  14 1.09  32 1.40  27 1.41
  40  0.101  0.013  0.029-  15 1.09  34 1.40  29 1.40
  41  0.400  0.985  0.968-  16 1.09  35 1.40  28 1.41
  42  0.094  0.516  0.487-  17 1.09  36 1.40  30 1.40
  43  0.402  0.487  0.514-  18 1.09  37 1.40  31 1.40
  44  0.135  0.441  0.109-  80 1.27  74 1.29  26 1.48
  45  0.365  0.558  0.880-  81 1.27  75 1.30  27 1.49
  46  0.413  0.170  0.059-  82 1.27  76 1.30  28 1.48
  47  0.086  0.829  0.940-  83 1.27  77 1.29  29 1.48
  48  0.326  0.391  0.329-  84 1.27  78 1.29  31 1.48
  49  0.171  0.609  0.672-  85 1.26  79 1.30  30 1.49
  50  0.695  0.468  0.055-  62 1.40  56 1.43  68 1.48
  51  0.805  0.531  0.946-  63 1.40  57 1.43  69 1.48
  52  0.961  0.087  0.030-  65 1.40  34 1.43  70 1.48
  53  0.541  0.914  0.973-  64 1.40  35 1.43  71 1.48
  54  0.578  0.558  0.589-  66 1.40  37 1.43  73 1.48
  55  0.917  0.446  0.413-  67 1.40  36 1.43  72 1.48
  56  0.784  0.436  0.036- 104 1.35  63 1.40  50 1.43
  57  0.717  0.564  0.965- 105 1.35  62 1.40  51 1.43
  58  0.565  0.099  0.065- 106 1.35  64 1.40  28 1.43
  59  0.934  0.901  0.936- 107 1.35  65 1.40  29 1.43
  60  0.514  0.466  0.403- 108 1.35  66 1.40  31 1.43
  61  0.983  0.535  0.599- 109 1.36  67 1.40  30 1.43
  62  0.665  0.531  0.019-  19 1.09  57 1.40  50 1.40
  63  0.836  0.469  0.982-  20 1.09  56 1.40  51 1.40
  64  0.602  0.013  0.034-  21 1.09  53 1.40  58 1.40
  65  0.899  0.988  0.969-  22 1.09  59 1.40  52 1.40
  66  0.592  0.521  0.491-  23 1.09  60 1.40  54 1.40
  67  0.904  0.482  0.511-  24 1.09  61 1.40  55 1.40
  68  0.634  0.440  0.112-  98 1.28  92 1.29  50 1.48
  69  0.866  0.559  0.888-  99 1.27  93 1.29  51 1.48
  70  0.914  0.172  0.059- 100 1.27  94 1.29  52 1.48
  71  0.589  0.829  0.949- 101 1.28  95 1.29  53 1.48
  72  0.828  0.388  0.327- 102 1.28  96 1.29  55 1.48
  73  0.669  0.615  0.675- 103 1.27  97 1.29  54 1.48
  74  0.163  0.383  0.142-  44 1.29   3 2.11   1 2.19
  75  0.338  0.616  0.845-  45 1.30   4 2.09   2 2.25
  76  0.469  0.261  0.119-  46 1.30   6 2.11   9 2.19
  77  0.028  0.738  0.885-  47 1.29   5 2.10  10 2.21
  78  0.338  0.359  0.238-  48 1.29   1 2.11   6 2.19
  79  0.157  0.650  0.763-  49 1.30   2 2.08   5 2.19
  80  0.057  0.472  0.124-  44 1.27  12 2.09
  81  0.442  0.525  0.866-  45 1.27  11 2.05
  82  0.320  0.154  0.026-  46 1.27   1 2.08
  83  0.179  0.846  0.970-  47 1.27   2 2.07
  84  0.241  0.374  0.344-  48 1.27   3 2.08
  85  0.257  0.618  0.657-  49 1.26   4 2.19
  86  0.321  0.377  0.064-  32 1.35   6 2.06   1 2.11
  87  0.181  0.624  0.930-  33 1.35   5 2.05   2 2.07
  88  0.132  0.192  0.122-  34 1.35   1 2.06   3 2.10
  89  0.372  0.806  0.879-  35 1.36   4 2.01   2 2.04
  90  0.036  0.434  0.308-  36 1.35   3 2.06  12 2.10
  91  0.459  0.570  0.694-  37 1.36   4 1.98  11 2.16
  92  0.660  0.381  0.144-  68 1.29   9 2.10   7 2.19
  93  0.837  0.616  0.854-  69 1.29  10 2.10   8 2.20
  94  0.970  0.263  0.116-  70 1.29  12 2.10   3 2.19
  95  0.532  0.738  0.905-  71 1.29  11 2.08   4 2.29
  96  0.839  0.354  0.236-  72 1.29   7 2.10  12 2.22
  97  0.657  0.649  0.766-  73 1.29   8 2.11  11 2.16
  98  0.556  0.472  0.128-  68 1.28   6 2.08
  99  0.944  0.528  0.873-  69 1.27   5 2.08
 100  0.820  0.155  0.028-  70 1.27   7 2.07
 101  0.684  0.847  0.973-  71 1.28   8 2.06
 102  0.742  0.374  0.344-  72 1.28   9 2.07
 103  0.754  0.629  0.658-  73 1.27  10 2.09
 104  0.819  0.375  0.067-  56 1.35  12 2.05   7 2.10
 105  0.683  0.626  0.936-  57 1.35  11 2.05   8 2.10
 106  0.630  0.191  0.125-  58 1.35   7 2.06   9 2.10
 107  0.869  0.809  0.875-  59 1.35   8 2.05  10 2.10
 108  0.535  0.434  0.312-  60 1.35   9 2.07   6 2.12
 109  0.962  0.566  0.690-  61 1.36  10 2.05   5 2.09
 110  0.459  0.762  0.723-  25 0.98   4 1.81
 

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
  0.017739  0.019188  0.033244      2.000000
 -0.017739  0.013711  0.023744      2.000000
  0.017739 -0.013711  0.014255      2.000000
 -0.017739 -0.019188  0.004754      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=  16940
   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  12.74, 12.97, 12.98 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.48, 25.95, 25.95 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  114 NGZ =  114
 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.  26.20 28.59 28.59*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=  -0.454E-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.               =      25.62       172.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.968191  1.829616 12.754025  0.937394
  Thomas-Fermi vector in A             =   2.098140
 
 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 :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors
    14.093500000 15.377900000 15.374000000     0.074266823  0.075972569  0.075996351


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01773867  0.01918788  0.03324392       0.250
  -0.01773867  0.01371142  0.02374358       0.250
   0.01773867 -0.01371142  0.01425460       0.250
  -0.01773867 -0.01918788  0.00475426       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) 
   0.24450634  0.26529760  0.08960122
   0.25522801  0.73568286  0.90618885
   0.11047841  0.32810118  0.23346383
   0.40057354  0.68356346  0.76925407
   0.05153523  0.59194314  0.82578623
   0.44696151  0.40844373  0.17273439
   0.74199271  0.26340969  0.09100183
   0.75903467  0.73726929  0.91071292
   0.60948906  0.32702344  0.23654092
   0.88865834  0.67296457  0.76421779
   0.55479408  0.59347903  0.83073056
   0.94826349  0.40975281  0.17207018
   0.09842131  0.55577957  0.03056193
   0.40292137  0.44459035  0.96074511
   0.18067592  0.02221381  0.05209626
   0.32059205  0.97480891  0.94155832
   0.16946204  0.53087469  0.47888721
   0.32633856  0.47288584  0.52283058
   0.59772602  0.55561637  0.03454870
   0.90288120  0.44419403  0.96659455
   0.68140851  0.02278202  0.05913580
   0.81926482  0.97915130  0.94524034
   0.66753541  0.53454152  0.48257227
   0.82905263  0.46716370  0.52005975
   0.48939465  0.72485913  0.66883553
   0.19650304  0.46918865  0.05138873
   0.30450245  0.53097085  0.93928526
   0.46069865  0.08439881  0.03079828
   0.03899605  0.91487115  0.96732412
   0.08109003  0.55239783  0.58558533
   0.41540289  0.44894903  0.41583456
   0.28503177  0.43707413  0.03214418
   0.21684596  0.56365468  0.96000871
   0.06572103  0.10047867  0.06173032
   0.43702558  0.89903951  0.93800397
   0.01527482  0.46376908  0.39982060
   0.48009841  0.54054901  0.60205829
   0.16554742  0.53132042  0.01513771
   0.33588904  0.46914770  0.97631449
   0.10120516  0.01328918  0.02875398
   0.39995064  0.98504199  0.96764786
   0.09425937  0.51639805  0.48733952
   0.40154222  0.48656913  0.51418903
   0.13513714  0.44073495  0.10889517
   0.36493281  0.55824288  0.87994883
   0.41312564  0.16982511  0.05931819
   0.08566845  0.82908345  0.93980584
   0.32630227  0.39078329  0.32901252
   0.17129687  0.60925723  0.67194606
   0.69510864  0.46820969  0.05489520
   0.80528106  0.53133083  0.94600030
   0.96094015  0.08666435  0.03034686
   0.54122131  0.91376563  0.97266818
   0.57841665  0.55832820  0.58909408
   0.91731081  0.44562423  0.41304853
   0.78351250  0.43584840  0.03602455
   0.71733537  0.56417557  0.96545917
   0.56523931  0.09905214  0.06457030
   0.93438819  0.90113977  0.93551281
   0.51370102  0.46618551  0.40276394
   0.98296678  0.53533372  0.59869014
   0.66485295  0.53107539  0.01928331
   0.83570187  0.46864014  0.98175963
   0.60196184  0.01250519  0.03367626
   0.89877396  0.98821256  0.96857426
   0.59216827  0.52074637  0.49083459
   0.90414279  0.48179220  0.51139389
   0.63359092  0.43973951  0.11196314
   0.86584621  0.55946404  0.88805004
   0.91373244  0.17214893  0.05896101
   0.58905896  0.82874446  0.94904320
   0.82762292  0.38840085  0.32738012
   0.66862692  0.61495777  0.67496463
   0.16287175  0.38308074  0.14242856
   0.33825394  0.61560306  0.84496467
   0.46877028  0.26131168  0.11947234
   0.02834972  0.73803652  0.88522526
   0.33810782  0.35857876  0.23819916
   0.15714117  0.64985360  0.76267886
   0.05728882  0.47203329  0.12403517
   0.44191950  0.52514385  0.86551105
   0.31987633  0.15354701  0.02633578
   0.17941849  0.84564152  0.96969216
   0.24090808  0.37364833  0.34435999
   0.25684320  0.61773410  0.65664799
   0.32116767  0.37706573  0.06390685
   0.18105926  0.62446487  0.92971352
   0.13166741  0.19210975  0.12159036
   0.37233379  0.80594589  0.87885525
   0.03571422  0.43392930  0.30839623
   0.45919000  0.57000741  0.69372281
   0.66019508  0.38092399  0.14437483
   0.83696372  0.61616698  0.85366778
   0.97037698  0.26338234  0.11583440
   0.53216116  0.73807299  0.90521914
   0.83886439  0.35435378  0.23634257
   0.65737300  0.64883497  0.76614810
   0.55645193  0.47227743  0.12801281
   0.94384184  0.52849428  0.87309092
   0.82007871  0.15544927  0.02833448
   0.68351227  0.84705051  0.97339243
   0.74221911  0.37362210  0.34390857
   0.75371103  0.62884499  0.65829408
   0.81904836  0.37535822  0.06706146
   0.68265203  0.62575921  0.93562148
   0.63049637  0.19081229  0.12477157
   0.86855383  0.80943417  0.87514814
   0.53464317  0.43371411  0.31168384
   0.96189535  0.56647385  0.69007271
   0.45853812  0.76159041  0.72318128
 
 position of ions in cartesian coordinates  (Angst):
   2.61288000  3.35144000  1.17902000
  -0.25956000  4.29829000 11.92411000
   0.23836000  3.21328000  3.07204000
   2.23311000  4.54621000 10.12225000
  -2.60404000  2.72441000 10.86613000
   4.93489000  4.89556000  2.27293000
   9.62534000  3.31211000  1.19745000
   6.82648000  4.28804000 11.98364000
   7.26646000  3.17353000  3.11253000
   9.14864000  4.42338000 10.05598000
   4.47341000  2.71020000 10.93119000
  11.99848000  4.92050000  2.26419000
   0.01137000  8.21456000  0.40215000
   2.37659000 -0.54006000 12.64199000
   2.37175000 -0.05807000  0.68551000
   0.01749000  7.66387000 12.38952000
   0.01688000  4.43101000  6.30145000
   2.26054000  3.21595000  6.87968000
   7.03933000  8.18180000  0.45461000
   9.40995000 -0.59051000 12.71896000
   9.41094000 -0.10290000  0.77814000
   7.02669000  7.70190000 12.43797000
   7.01921000  4.45875000  6.34994000
   9.36548000  3.15003000  6.84322000
   3.62414000  5.93650000  8.80089000
   1.54786000  6.74038000  0.67620000
   0.83733000  0.93573000 12.35961000
   6.22244000  1.04877000  0.40526000
  -3.87115000  6.55725000 12.72856000
  -1.52996000  3.94774000  7.70544000
   3.82350000  3.66480000  5.47177000
   2.91613000  6.39847000  0.42297000
  -0.52346000  1.27506000 12.63230000
   0.54537000  1.05822000  0.81228000
   1.84456000  6.53933000 12.34275000
  -1.81282000  4.01166000  5.26105000
   4.08253000  3.64255000  7.92220000
   1.05106000  7.95998000  0.19919000
   1.33765000 -0.28509000 12.84686000
   1.32755000 -0.01642000  0.37836000
   1.05058000  7.62124000 12.73282000
  -1.02890000  4.14680000  6.41267000
   3.30864000  3.48954000  6.76597000
   0.61454000  5.87118000  1.43290000
   1.76454000  1.80087000 11.57883000
   5.28450000  2.13046000  0.78054000
  -2.94741000  5.46246000 12.36646000
   2.90836000  3.44022000  4.32932000
  -0.59508000  4.15597000  8.84182000
   8.56901000  6.69887000  0.72234000
   7.87842000  0.89020000 12.44797000
  13.26834000  1.08663000  0.39932000
   3.19699000  6.49986000 12.79888000
   5.45695000  4.01122000  7.75161000
  10.91149000  3.63543000  5.43511000
   9.93522000  6.35037000  0.47403000
   6.51615000  1.24158000 12.70402000
   7.58200000  1.01497000  0.84965000
   8.85507000  6.59017000 12.30997000
   5.19916000  4.02603000  5.29978000
  11.18986000  3.58887000  7.87788000
   8.07885000  7.92477000  0.25374000
   8.37015000 -0.33416000 12.91851000
   8.37523000 -0.06572000  0.44313000
   8.07113000  7.66239000 12.74501000
   5.96996000  4.18634000  6.45866000
  10.40982000  3.43817000  6.72919000
   7.63462000  5.83275000  1.47327000
   8.80225000  1.75790000 11.68543000
  12.33519000  2.16849000  0.77584000
   4.12620000  5.38715000 12.48801000
   9.98315000  3.41641000  4.30784000
   6.39357000  4.21968000  8.88154000
   1.06183000  4.74027000  1.87415000
   1.33623000  2.93833000 11.11849000
   5.71266000  3.06399000  1.57208000
  -3.41330000  4.49328000 11.64826000
   3.36382000  3.64051000  3.13435000
  -1.10316000  4.08383000 10.03573000
  -0.59164000  6.23186000  1.63212000
   2.96115000  1.40749000 11.38885000
   4.08603000  2.13357000  0.34654000
  -1.73526000  5.48712000 12.75972000
   1.70897000  3.06324000  4.53127000
   0.62665000  4.40099000  8.64052000
   3.49151000  5.24523000  0.84092000
  -1.09925000  2.42934000 12.23366000
   1.11907000  1.99618000  1.59995000
   1.29030000  5.57374000 11.56444000
  -1.23979000  4.25253000  4.05804000
   3.50322000  3.39406000  9.12837000
   8.07134000  4.69271000  1.89976000
   8.34301000  2.88080000 11.23301000
  12.78575000  3.12309000  1.52421000
   3.64007000  4.34198000 11.91135000
  10.43551000  3.59040000  3.10992000
   5.94109000  4.04200000 10.08138000
   6.43339000  6.20536000  1.68446000
  10.00931000  1.40084000 11.48859000
  11.12647000  2.14730000  0.37284000
   5.35718000  5.48043000 12.80841000
   8.77532000  3.06627000  4.52533000
   7.59932000  4.55735000  8.66218000
  10.50498000  5.19532000  0.88243000
   5.95302000  2.40414000 12.31140000
   8.14488000  1.95230000  1.64181000
   8.28431000  5.65491000 11.51566000
   5.78464000  4.22429000  4.10130000
  10.60497000  3.36808000  9.08034000
   2.97531000  6.08198000  9.51600000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   75877
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   75870
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   75915
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   75914

 maximum and minimum number of plane-waves per node :      7612     7557

 maximum number of plane-waves:     75915
 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   204247. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30845. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     103488. kBytes
 
     INWAV:  cpu time   17.0162: real time   17.0303
 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         1082 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0468: real time    0.0468


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


    POTLOK:  cpu time    3.4128: real time    3.4136
    SETDIJ:  cpu time    0.1093: real time    0.1093
    TRIAL :  cpu time  307.4427: real time  309.0519
    CORREC:  cpu time   59.3070: real time   60.1053
    CHARGE:  cpu time   17.2705: real time   17.2739
    --------------------------------------------
      LOOP:  cpu time  387.5747: real time  389.9878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8516386E+03  (-0.7938399E-06)
 number of electron     583.0000028 magnetization      -1.0000001
 augmentation part      117.1764837 magnetization      -0.5092862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       617.95446630
  Ewald energy   TEWEN  =     34061.96519747
  -Hartree energ DENC   =    -76294.32567146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2582.71596226
  PAW double counting   =     60816.42383437   -61572.88845821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8589.33443065
  atomic energy  EATOM  =     47525.85046671
  ---------------------------------------------------
  free energy    TOTEN  =      -851.63863321 eV

  energy without entropy =     -851.63863321  energy(sigma->0) =     -851.63863321


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




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


    POTLOK:  cpu time    4.7111: real time    4.7121
    SETDIJ:  cpu time    0.1047: real time    0.1047
    TRIAL :  cpu time  309.9409: real time  311.2157
    CORREC:  cpu time   62.7486: real time   62.7611
    CHARGE:  cpu time   17.9438: real time   17.9471
    --------------------------------------------
      LOOP:  cpu time  395.4825: real time  396.7755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7930430E-06  (-0.5183842E-06)
 number of electron     583.0000028 magnetization      -1.0000001
 augmentation part      117.1764884 magnetization      -0.5092895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       617.95446630
  Ewald energy   TEWEN  =     34061.96519747
  -Hartree energ DENC   =    -76294.32478132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2582.71598696
  PAW double counting   =     60816.41607308   -61572.88034725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8589.33569594
  atomic energy  EATOM  =     47525.85046671
  ---------------------------------------------------
  free energy    TOTEN  =      -851.63863400 eV

  energy without entropy =     -851.63863400  energy(sigma->0) =     -851.63863400


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


  average scaling for gradient   1.0280


 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 -75.9472       2 -75.8445       3 -75.9189       4 -76.9584       5 -75.8795
       6 -75.9871       7 -75.8949       8 -75.9186       9 -75.9452      10 -75.9260
      11 -75.9729      12 -75.9139      13 -39.2815      14 -39.2731      15 -39.2497
      16 -39.2920      17 -39.1968      18 -39.3175      19 -39.3080      20 -39.2833
      21 -39.2612      22 -39.2213      23 -39.3717      24 -39.2550      25 -41.2188
      26 -56.5603      27 -56.5917      28 -56.5453      29 -56.5150      30 -56.4572
      31 -56.6496      32 -57.5422      33 -57.5438      34 -57.5095      35 -57.5441
      36 -57.4895      37 -57.6786      38 -56.0843      39 -56.0989      40 -56.0500
      41 -56.1195      42 -56.0064      43 -56.2340      44 -59.2468      45 -59.3178
      46 -59.2530      47 -59.2025      48 -59.2952      49 -59.0008      50 -56.5621
      51 -56.5488      52 -56.5193      53 -56.5396      54 -56.7353      55 -56.4838
      56 -57.5402      57 -57.5308      58 -57.5555      59 -57.5009      60 -57.6758
      61 -57.4582      62 -56.0945      63 -56.0844      64 -56.0616      65 -56.0447
      66 -56.2019      67 -56.0282      68 -59.2655      69 -59.2382      70 -59.2251
      71 -59.1566      72 -59.2029      73 -59.3636      74 -78.1715      75 -78.2803
      76 -78.1853      77 -78.1276      78 -78.2145      79 -77.9706      80 -77.8220
      81 -77.8987      82 -77.8375      83 -77.8036      84 -77.8733      85 -77.4967
      86 -77.6533      87 -77.7200      88 -77.6496      89 -77.9827      90 -77.6607
      91 -77.9770      92 -78.2009      93 -78.1686      94 -78.1674      95 -78.0173
      96 -78.1246      97 -78.3051      98 -77.8602      99 -77.8261     100 -77.8199
     101 -77.7768     102 -77.8101     103 -77.9257     104 -77.6719     105 -77.6786
     106 -77.6840     107 -77.6640     108 -77.7240     109 -77.6521     110 -76.9145
 
 
 
 E-fermi :  -1.3762     XC(G=0):  -4.6235     alpha+bet : -3.6946


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2628      1.00000
      2     -52.1869      1.00000
      3     -51.8535      1.00000
      4     -51.7388      1.00000
      5     -51.6737      1.00000
      6     -51.6704      1.00000
      7     -51.6447      1.00000
      8     -51.6274      1.00000
      9     -51.5514      1.00000
     10     -51.4838      1.00000
     11     -51.4799      1.00000
     12     -51.4771      1.00000
     13     -51.4567      1.00000
     14     -51.4384      1.00000
     15     -51.4087      1.00000
     16     -51.4084      1.00000
     17     -51.3929      1.00000
     18     -51.3735      1.00000
     19     -46.9846      1.00000
     20     -46.9695      1.00000
     21     -46.9654      1.00000
     22     -46.9451      1.00000
     23     -46.9354      1.00000
     24     -46.8528      1.00000
     25     -46.8124      1.00000
     26     -46.7818      1.00000
     27     -46.7793      1.00000
     28     -46.7674      1.00000
     29     -46.7609      1.00000
     30     -46.7475      1.00000
     31     -46.7026      1.00000
     32     -46.7023      1.00000
     33     -46.6941      1.00000
     34     -46.6929      1.00000
     35     -46.6758      1.00000
     36     -46.6261      1.00000
     37     -24.5920      1.00000
     38     -24.5587      1.00000
     39     -24.5260      1.00000
     40     -24.4949      1.00000
     41     -24.4833      1.00000
     42     -24.4760      1.00000
     43     -24.4384      1.00000
     44     -24.4284      1.00000
     45     -24.4116      1.00000
     46     -24.4013      1.00000
     47     -24.3730      1.00000
     48     -24.2241      1.00000
     49     -22.7853      1.00000
     50     -22.7224      1.00000
     51     -22.6570      1.00000
     52     -22.6384      1.00000
     53     -22.6285      1.00000
     54     -22.6054      1.00000
     55     -22.5831      1.00000
     56     -22.5688      1.00000
     57     -22.5531      1.00000
     58     -22.5224      1.00000
     59     -22.4972      1.00000
     60     -22.4879      1.00000
     61     -22.2026      1.00000
     62     -22.1314      1.00000
     63     -22.1192      1.00000
     64     -22.1085      1.00000
     65     -22.0824      1.00000
     66     -22.0777      1.00000
     67     -22.0611      1.00000
     68     -22.0487      1.00000
     69     -22.0437      1.00000
     70     -22.0309      1.00000
     71     -22.0231      1.00000
     72     -21.8757      1.00000
     73     -20.7380      1.00000
     74     -18.4657      1.00000
     75     -18.3584      1.00000
     76     -18.3455      1.00000
     77     -18.3292      1.00000
     78     -18.3184      1.00000
     79     -18.2825      1.00000
     80     -16.6052      1.00000
     81     -16.5213      1.00000
     82     -16.4931      1.00000
     83     -16.4792      1.00000
     84     -16.4730      1.00000
     85     -16.4131      1.00000
     86     -15.2307      1.00000
     87     -15.1263      1.00000
     88     -15.1029      1.00000
     89     -15.0690      1.00000
     90     -15.0639      1.00000
     91     -15.0328      1.00000
     92     -14.0272      1.00000
     93     -13.9550      1.00000
     94     -13.9253      1.00000
     95     -13.9185      1.00000
     96     -13.8977      1.00000
     97     -13.8254      1.00000
     98     -12.2970      1.00000
     99     -12.2298      1.00000
    100     -12.1930      1.00000
    101     -12.1742      1.00000
    102     -12.1505      1.00000
    103     -12.1220      1.00000
    104     -11.9223      1.00000
    105     -11.8845      1.00000
    106     -11.8507      1.00000
    107     -11.8283      1.00000
    108     -11.7870      1.00000
    109     -11.7173      1.00000
    110     -11.3796      1.00000
    111     -11.2763      1.00000
    112     -11.2092      1.00000
    113     -11.1232      1.00000
    114     -11.0002      1.00000
    115     -10.9563      1.00000
    116     -10.4759      1.00000
    117     -10.3988      1.00000
    118     -10.3510      1.00000
    119     -10.3304      1.00000
    120     -10.2341      1.00000
    121     -10.2186      1.00000
    122     -10.1502      1.00000
    123     -10.0740      1.00000
    124     -10.0419      1.00000
    125      -9.9821      1.00000
    126      -9.9326      1.00000
    127      -9.9088      1.00000
    128      -9.7918      1.00000
    129      -9.7329      1.00000
    130      -9.6875      1.00000
    131      -9.6671      1.00000
    132      -9.6270      1.00000
    133      -9.5877      1.00000
    134      -9.3800      1.00000
    135      -9.3552      1.00000
    136      -9.3367      1.00000
    137      -9.3038      1.00000
    138      -9.2591      1.00000
    139      -9.2040      1.00000
    140      -9.1260      1.00000
    141      -9.0855      1.00000
    142      -9.0344      1.00000
    143      -9.0180      1.00000
    144      -9.0156      1.00000
    145      -8.9564      1.00000
    146      -8.8508      1.00000
    147      -8.8326      1.00000
    148      -8.8049      1.00000
    149      -8.7529      1.00000
    150      -8.7343      1.00000
    151      -8.6943      1.00000
    152      -8.6640      1.00000
    153      -8.6419      1.00000
    154      -8.6242      1.00000
    155      -8.6031      1.00000
    156      -8.5648      1.00000
    157      -8.5408      1.00000
    158      -8.4315      1.00000
    159      -8.4096      1.00000
    160      -8.3803      1.00000
    161      -8.3042      1.00000
    162      -8.2718      1.00000
    163      -8.2099      1.00000
    164      -8.1651      1.00000
    165      -7.8921      1.00000
    166      -7.8285      1.00000
    167      -7.7861      1.00000
    168      -7.7549      1.00000
    169      -7.7224      1.00000
    170      -7.7093      1.00000
    171      -7.6776      1.00000
    172      -7.6628      1.00000
    173      -7.5982      1.00000
    174      -7.5845      1.00000
    175      -7.5643      1.00000
    176      -7.5427      1.00000
    177      -7.5351      1.00000
    178      -7.4523      1.00000
    179      -7.4393      1.00000
    180      -7.3925      1.00000
    181      -7.3862      1.00000
    182      -7.3413      1.00000
    183      -7.2114      1.00000
    184      -7.1410      1.00000
    185      -7.1053      1.00000
    186      -7.0679      1.00000
    187      -7.0402      1.00000
    188      -6.9881      1.00000
    189      -6.6688      1.00000
    190      -6.5870      1.00000
    191      -6.5718      1.00000
    192      -6.5291      1.00000
    193      -6.5169      1.00000
    194      -6.4879      1.00000
    195      -6.1931      1.00000
    196      -6.1161      1.00000
    197      -6.0748      1.00000
    198      -6.0356      1.00000
    199      -6.0143      1.00000
    200      -5.9738      1.00000
    201      -5.9312      1.00000
    202      -5.8463      1.00000
    203      -5.8164      1.00000
    204      -5.7690      1.00000
    205      -5.7368      1.00000
    206      -5.6836      1.00000
    207      -5.5964      1.00000
    208      -5.5536      1.00000
    209      -5.5323      1.00000
    210      -5.4866      1.00000
    211      -5.4306      1.00000
    212      -5.3784      1.00000
    213      -5.3453      1.00000
    214      -5.3250      1.00000
    215      -5.2696      1.00000
    216      -5.2449      1.00000
    217      -5.2062      1.00000
    218      -5.1834      1.00000
    219      -5.1535      1.00000
    220      -5.1228      1.00000
    221      -5.1058      1.00000
    222      -5.0946      1.00000
    223      -5.0647      1.00000
    224      -5.0298      1.00000
    225      -5.0098      1.00000
    226      -4.9644      1.00000
    227      -4.9010      1.00000
    228      -4.8841      1.00000
    229      -4.8382      1.00000
    230      -4.7906      1.00000
    231      -4.7378      1.00000
    232      -4.7147      1.00000
    233      -4.6555      1.00000
    234      -4.6288      1.00000
    235      -4.5789      1.00000
    236      -4.5732      1.00000
    237      -4.5266      1.00000
    238      -4.4858      1.00000
    239      -4.4425      1.00000
    240      -4.4112      1.00000
    241      -4.3905      1.00000
    242      -4.3727      1.00000
    243      -4.3032      1.00000
    244      -4.2841      1.00000
    245      -4.2225      1.00000
    246      -4.1812      1.00000
    247      -4.1091      1.00000
    248      -4.0502      1.00000
    249      -4.0085      1.00000
    250      -3.9838      1.00000
    251      -3.9346      1.00000
    252      -3.9201      1.00000
    253      -3.8983      1.00000
    254      -3.8857      1.00000
    255      -3.8540      1.00000
    256      -3.8091      1.00000
    257      -3.7268      1.00000
    258      -3.6888      1.00000
    259      -3.6567      1.00000
    260      -3.6010      1.00000
    261      -3.5705      1.00000
    262      -3.5324      1.00000
    263      -3.5214      1.00000
    264      -3.4765      1.00000
    265      -3.4511      1.00000
    266      -3.4310      1.00000
    267      -3.4200      1.00000
    268      -3.3530      1.00000
    269      -3.2562      1.00000
    270      -3.1507      1.00000
    271      -3.1132      1.00000
    272      -3.0574      1.00000
    273      -2.9908      1.00000
    274      -2.7373      1.00000
    275      -2.6819      1.00000
    276      -2.6748      1.00000
    277      -2.6272      1.00000
    278      -2.5749      1.00000
    279      -2.5449      1.00000
    280      -2.5209      1.00000
    281      -2.4637      1.00000
    282      -2.3908      1.00000
    283      -2.3546      1.00000
    284      -2.3212      1.00000
    285      -2.2633      1.00000
    286      -1.9951      1.00000
    287      -1.7193      1.00000
    288      -1.6644      1.00000
    289      -1.6038      1.00000
    290      -1.5541      1.00000
    291      -1.5278      1.00000
    292      -0.8333      0.00000
    293      -0.3588      0.00000
    294      -0.2930      0.00000
    295      -0.2394      0.00000
    296      -0.2137      0.00000
    297      -0.1866      0.00000
    298      -0.1342      0.00000
    299       0.3763      0.00000
    300       0.4136      0.00000
    301       0.4418      0.00000
    302       0.4770      0.00000
    303       0.4916      0.00000
    304       0.5059      0.00000
    305       0.5352      0.00000
    306       0.5887      0.00000
    307       0.5977      0.00000
    308       0.6252      0.00000
    309       0.6661      0.00000
    310       0.6737      0.00000
    311       0.7532      0.00000
    312       0.7840      0.00000
    313       0.8262      0.00000
    314       0.8321      0.00000
    315       0.8553      0.00000
    316       0.8870      0.00000
    317       0.9075      0.00000
    318       0.9567      0.00000
    319       0.9702      0.00000
    320       0.9755      0.00000
    321       1.0267      0.00000
    322       1.0816      0.00000
    323       1.4990      0.00000
    324       1.5692      0.00000
    325       1.6058      0.00000
    326       1.6119      0.00000
    327       1.6389      0.00000
    328       1.6788      0.00000
    329       1.7401      0.00000
    330       1.7836      0.00000
    331       1.8265      0.00000
    332       1.8480      0.00000
    333       1.8604      0.00000
    334       1.9096      0.00000
    335       1.9661      0.00000
    336       2.0221      0.00000
    337       2.0699      0.00000
    338       2.1071      0.00000
    339       2.1498      0.00000
    340       2.1784      0.00000
    341       2.2483      0.00000
    342       2.2535      0.00000
    343       2.2727      0.00000
    344       2.3298      0.00000
    345       2.3787      0.00000
    346       2.6482      0.00000
    347       2.7411      0.00000
    348       2.8027      0.00000
    349       2.9958      0.00000
    350       3.0744      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2628      1.00000
      2     -52.1869      1.00000
      3     -51.8535      1.00000
      4     -51.7388      1.00000
      5     -51.6737      1.00000
      6     -51.6704      1.00000
      7     -51.6447      1.00000
      8     -51.6274      1.00000
      9     -51.5514      1.00000
     10     -51.4838      1.00000
     11     -51.4799      1.00000
     12     -51.4771      1.00000
     13     -51.4567      1.00000
     14     -51.4384      1.00000
     15     -51.4087      1.00000
     16     -51.4084      1.00000
     17     -51.3929      1.00000
     18     -51.3735      1.00000
     19     -46.9846      1.00000
     20     -46.9695      1.00000
     21     -46.9654      1.00000
     22     -46.9451      1.00000
     23     -46.9354      1.00000
     24     -46.8528      1.00000
     25     -46.8124      1.00000
     26     -46.7818      1.00000
     27     -46.7793      1.00000
     28     -46.7674      1.00000
     29     -46.7609      1.00000
     30     -46.7475      1.00000
     31     -46.7026      1.00000
     32     -46.7023      1.00000
     33     -46.6941      1.00000
     34     -46.6929      1.00000
     35     -46.6758      1.00000
     36     -46.6261      1.00000
     37     -24.5920      1.00000
     38     -24.5586      1.00000
     39     -24.5260      1.00000
     40     -24.4949      1.00000
     41     -24.4834      1.00000
     42     -24.4760      1.00000
     43     -24.4384      1.00000
     44     -24.4284      1.00000
     45     -24.4116      1.00000
     46     -24.4013      1.00000
     47     -24.3730      1.00000
     48     -24.2241      1.00000
     49     -22.7853      1.00000
     50     -22.7224      1.00000
     51     -22.6577      1.00000
     52     -22.6387      1.00000
     53     -22.6263      1.00000
     54     -22.6075      1.00000
     55     -22.5798      1.00000
     56     -22.5704      1.00000
     57     -22.5544      1.00000
     58     -22.5223      1.00000
     59     -22.4975      1.00000
     60     -22.4873      1.00000
     61     -22.2026      1.00000
     62     -22.1315      1.00000
     63     -22.1192      1.00000
     64     -22.1084      1.00000
     65     -22.0824      1.00000
     66     -22.0778      1.00000
     67     -22.0609      1.00000
     68     -22.0487      1.00000
     69     -22.0440      1.00000
     70     -22.0307      1.00000
     71     -22.0231      1.00000
     72     -21.8757      1.00000
     73     -20.7380      1.00000
     74     -18.4658      1.00000
     75     -18.3593      1.00000
     76     -18.3439      1.00000
     77     -18.3292      1.00000
     78     -18.3188      1.00000
     79     -18.2827      1.00000
     80     -16.6053      1.00000
     81     -16.5215      1.00000
     82     -16.4928      1.00000
     83     -16.4771      1.00000
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    318       0.9496      0.00000
    319       0.9602      0.00000
    320       0.9928      0.00000
    321       1.0249      0.00000
    322       1.0797      0.00000
    323       1.5022      0.00000
    324       1.5622      0.00000
    325       1.5936      0.00000
    326       1.6166      0.00000
    327       1.6386      0.00000
    328       1.6650      0.00000
    329       1.7543      0.00000
    330       1.7737      0.00000
    331       1.8314      0.00000
    332       1.8550      0.00000
    333       1.8936      0.00000
    334       1.9117      0.00000
    335       1.9387      0.00000
    336       2.0467      0.00000
    337       2.0798      0.00000
    338       2.1091      0.00000
    339       2.1395      0.00000
    340       2.1800      0.00000
    341       2.2131      0.00000
    342       2.2670      0.00000
    343       2.2897      0.00000
    344       2.3385      0.00000
    345       2.3926      0.00000
    346       2.6528      0.00000
    347       2.7520      0.00000
    348       2.8747      0.00000
    349       2.9335      0.00000
    350       2.9883      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2628      1.00000
      2     -52.1869      1.00000
      3     -51.8535      1.00000
      4     -51.7388      1.00000
      5     -51.6737      1.00000
      6     -51.6704      1.00000
      7     -51.6447      1.00000
      8     -51.6274      1.00000
      9     -51.5514      1.00000
     10     -51.4838      1.00000
     11     -51.4799      1.00000
     12     -51.4771      1.00000
     13     -51.4567      1.00000
     14     -51.4384      1.00000
     15     -51.4087      1.00000
     16     -51.4084      1.00000
     17     -51.3929      1.00000
     18     -51.3735      1.00000
     19     -46.9846      1.00000
     20     -46.9695      1.00000
     21     -46.9654      1.00000
     22     -46.9451      1.00000
     23     -46.9354      1.00000
     24     -46.8528      1.00000
     25     -46.8124      1.00000
     26     -46.7818      1.00000
     27     -46.7793      1.00000
     28     -46.7674      1.00000
     29     -46.7609      1.00000
     30     -46.7475      1.00000
     31     -46.7026      1.00000
     32     -46.7023      1.00000
     33     -46.6941      1.00000
     34     -46.6929      1.00000
     35     -46.6758      1.00000
     36     -46.6261      1.00000
     37     -24.5920      1.00000
     38     -24.5586      1.00000
     39     -24.5260      1.00000
     40     -24.4949      1.00000
     41     -24.4832      1.00000
     42     -24.4761      1.00000
     43     -24.4384      1.00000
     44     -24.4284      1.00000
     45     -24.4115      1.00000
     46     -24.4014      1.00000
     47     -24.3730      1.00000
     48     -24.2241      1.00000
     49     -22.7856      1.00000
     50     -22.7214      1.00000
     51     -22.6581      1.00000
     52     -22.6386      1.00000
     53     -22.6285      1.00000
     54     -22.6055      1.00000
     55     -22.5855      1.00000
     56     -22.5664      1.00000
     57     -22.5465      1.00000
     58     -22.5272      1.00000
     59     -22.5067      1.00000
     60     -22.4797      1.00000
     61     -22.2026      1.00000
     62     -22.1315      1.00000
     63     -22.1190      1.00000
     64     -22.1086      1.00000
     65     -22.0824      1.00000
     66     -22.0780      1.00000
     67     -22.0613      1.00000
     68     -22.0479      1.00000
     69     -22.0442      1.00000
     70     -22.0304      1.00000
     71     -22.0235      1.00000
     72     -21.8757      1.00000
     73     -20.7380      1.00000
     74     -18.4667      1.00000
     75     -18.3582      1.00000
     76     -18.3448      1.00000
     77     -18.3303      1.00000
     78     -18.3191      1.00000
     79     -18.2805      1.00000
     80     -16.6059      1.00000
     81     -16.5212      1.00000
     82     -16.4934      1.00000
     83     -16.4795      1.00000
     84     -16.4733      1.00000
     85     -16.4120      1.00000
     86     -15.2374      1.00000
     87     -15.1217      1.00000
     88     -15.1086      1.00000
     89     -15.0752      1.00000
     90     -15.0590      1.00000
     91     -15.0204      1.00000
     92     -14.0289      1.00000
     93     -13.9551      1.00000
     94     -13.9273      1.00000
     95     -13.9216      1.00000
     96     -13.8976      1.00000
     97     -13.8231      1.00000
     98     -12.2993      1.00000
     99     -12.2279      1.00000
    100     -12.1915      1.00000
    101     -12.1754      1.00000
    102     -12.1577      1.00000
    103     -12.1054      1.00000
    104     -11.9392      1.00000
    105     -11.8778      1.00000
    106     -11.8594      1.00000
    107     -11.8156      1.00000
    108     -11.7632      1.00000
    109     -11.6926      1.00000
    110     -11.4454      1.00000
    111     -11.3482      1.00000
    112     -11.2326      1.00000
    113     -11.0600      1.00000
    114     -11.0010      1.00000
    115     -10.9158      1.00000
    116     -10.4366      1.00000
    117     -10.3754      1.00000
    118     -10.3317      1.00000
    119     -10.2753      1.00000
    120     -10.2314      1.00000
    121     -10.1879      1.00000
    122     -10.1243      1.00000
    123     -10.1070      1.00000
    124     -10.0897      1.00000
    125     -10.0478      1.00000
    126      -9.9889      1.00000
    127      -9.9420      1.00000
    128      -9.7822      1.00000
    129      -9.7378      1.00000
    130      -9.7235      1.00000
    131      -9.6675      1.00000
    132      -9.5902      1.00000
    133      -9.5424      1.00000
    134      -9.4278      1.00000
    135      -9.3723      1.00000
    136      -9.3238      1.00000
    137      -9.2928      1.00000
    138      -9.2786      1.00000
    139      -9.1913      1.00000
    140      -9.1384      1.00000
    141      -9.0973      1.00000
    142      -9.0316      1.00000
    143      -9.0249      1.00000
    144      -8.9819      1.00000
    145      -8.9530      1.00000
    146      -8.8526      1.00000
    147      -8.8264      1.00000
    148      -8.8038      1.00000
    149      -8.7431      1.00000
    150      -8.7257      1.00000
    151      -8.6890      1.00000
    152      -8.6696      1.00000
    153      -8.6470      1.00000
    154      -8.6149      1.00000
    155      -8.5737      1.00000
    156      -8.5356      1.00000
    157      -8.5063      1.00000
    158      -8.4390      1.00000
    159      -8.4213      1.00000
    160      -8.3810      1.00000
    161      -8.3145      1.00000
    162      -8.2984      1.00000
    163      -8.2256      1.00000
    164      -8.1620      1.00000
    165      -7.9100      1.00000
    166      -7.8093      1.00000
    167      -7.7731      1.00000
    168      -7.7608      1.00000
    169      -7.7375      1.00000
    170      -7.7147      1.00000
    171      -7.7007      1.00000
    172      -7.6792      1.00000
    173      -7.5980      1.00000
    174      -7.5652      1.00000
    175      -7.5517      1.00000
    176      -7.5404      1.00000
    177      -7.5308      1.00000
    178      -7.4499      1.00000
    179      -7.4261      1.00000
    180      -7.3969      1.00000
    181      -7.3761      1.00000
    182      -7.3325      1.00000
    183      -7.2708      1.00000
    184      -7.1539      1.00000
    185      -7.1338      1.00000
    186      -7.0513      1.00000
    187      -7.0087      1.00000
    188      -6.9688      1.00000
    189      -6.6693      1.00000
    190      -6.5858      1.00000
    191      -6.5692      1.00000
    192      -6.5266      1.00000
    193      -6.5155      1.00000
    194      -6.4891      1.00000
    195      -6.1998      1.00000
    196      -6.1076      1.00000
    197      -6.0871      1.00000
    198      -6.0245      1.00000
    199      -6.0050      1.00000
    200      -5.9736      1.00000
    201      -5.9115      1.00000
    202      -5.8500      1.00000
    203      -5.8321      1.00000
    204      -5.7689      1.00000
    205      -5.7361      1.00000
    206      -5.6870      1.00000
    207      -5.6377      1.00000
    208      -5.5644      1.00000
    209      -5.5463      1.00000
    210      -5.4494      1.00000
    211      -5.4287      1.00000
    212      -5.3754      1.00000
    213      -5.3539      1.00000
    214      -5.3167      1.00000
    215      -5.2725      1.00000
    216      -5.2537      1.00000
    217      -5.2283      1.00000
    218      -5.1743      1.00000
    219      -5.1452      1.00000
    220      -5.1317      1.00000
    221      -5.1011      1.00000
    222      -5.0682      1.00000
    223      -5.0582      1.00000
    224      -5.0276      1.00000
    225      -5.0140      1.00000
    226      -4.9513      1.00000
    227      -4.9026      1.00000
    228      -4.8490      1.00000
    229      -4.8350      1.00000
    230      -4.7912      1.00000
    231      -4.7486      1.00000
    232      -4.6984      1.00000
    233      -4.6692      1.00000
    234      -4.6430      1.00000
    235      -4.5849      1.00000
    236      -4.5701      1.00000
    237      -4.5228      1.00000
    238      -4.5055      1.00000
    239      -4.4456      1.00000
    240      -4.4221      1.00000
    241      -4.3902      1.00000
    242      -4.3412      1.00000
    243      -4.3174      1.00000
    244      -4.2911      1.00000
    245      -4.2325      1.00000
    246      -4.1601      1.00000
    247      -4.1076      1.00000
    248      -4.0543      1.00000
    249      -4.0202      1.00000
    250      -4.0034      1.00000
    251      -3.9577      1.00000
    252      -3.9136      1.00000
    253      -3.9024      1.00000
    254      -3.8946      1.00000
    255      -3.8352      1.00000
    256      -3.7956      1.00000
    257      -3.7363      1.00000
    258      -3.6673      1.00000
    259      -3.6478      1.00000
    260      -3.6165      1.00000
    261      -3.5585      1.00000
    262      -3.5366      1.00000
    263      -3.5080      1.00000
    264      -3.4999      1.00000
    265      -3.4540      1.00000
    266      -3.4369      1.00000
    267      -3.4306      1.00000
    268      -3.3349      1.00000
    269      -3.2574      1.00000
    270      -3.1324      1.00000
    271      -3.1162      1.00000
    272      -3.0371      1.00000
    273      -3.0083      1.00000
    274      -2.7288      1.00000
    275      -2.6954      1.00000
    276      -2.6806      1.00000
    277      -2.6247      1.00000
    278      -2.5868      1.00000
    279      -2.5382      1.00000
    280      -2.5177      1.00000
    281      -2.4647      1.00000
    282      -2.3938      1.00000
    283      -2.3412      1.00000
    284      -2.3111      1.00000
    285      -2.2690      1.00000
    286      -1.9941      1.00000
    287      -1.7174      1.00000
    288      -1.6607      1.00000
    289      -1.6098      1.00000
    290      -1.5603      1.00000
    291      -1.5227      1.00000
    292      -0.8345      0.00000
    293      -0.3589      0.00000
    294      -0.2952      0.00000
    295      -0.2397      0.00000
    296      -0.2178      0.00000
    297      -0.1977      0.00000
    298      -0.1356      0.00000
    299       0.3716      0.00000
    300       0.4278      0.00000
    301       0.4522      0.00000
    302       0.4768      0.00000
    303       0.4959      0.00000
    304       0.5261      0.00000
    305       0.5528      0.00000
    306       0.5671      0.00000
    307       0.5939      0.00000
    308       0.6198      0.00000
    309       0.6576      0.00000
    310       0.6654      0.00000
    311       0.7590      0.00000
    312       0.7809      0.00000
    313       0.8126      0.00000
    314       0.8333      0.00000
    315       0.8668      0.00000
    316       0.8845      0.00000
    317       0.9070      0.00000
    318       0.9584      0.00000
    319       0.9675      0.00000
    320       0.9815      0.00000
    321       1.0214      0.00000
    322       1.0796      0.00000
    323       1.4940      0.00000
    324       1.5497      0.00000
    325       1.5999      0.00000
    326       1.6195      0.00000
    327       1.6334      0.00000
    328       1.6761      0.00000
    329       1.7395      0.00000
    330       1.8038      0.00000
    331       1.8366      0.00000
    332       1.8532      0.00000
    333       1.8889      0.00000
    334       1.9166      0.00000
    335       1.9397      0.00000
    336       2.0225      0.00000
    337       2.0652      0.00000
    338       2.1273      0.00000
    339       2.1394      0.00000
    340       2.1775      0.00000
    341       2.2204      0.00000
    342       2.2697      0.00000
    343       2.2988      0.00000
    344       2.3330      0.00000
    345       2.3896      0.00000
    346       2.6312      0.00000
    347       2.7694      0.00000
    348       2.8307      0.00000
    349       2.9500      0.00000
    350       3.0378      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7060      1.00000
      2     -51.7057      1.00000
      3     -51.6995      1.00000
      4     -51.6731      1.00000
      5     -51.6670      1.00000
      6     -51.5721      1.00000
      7     -51.5213      1.00000
      8     -51.5096      1.00000
      9     -51.5087      1.00000
     10     -51.4903      1.00000
     11     -51.4854      1.00000
     12     -51.4762      1.00000
     13     -51.4411      1.00000
     14     -51.4400      1.00000
     15     -51.4183      1.00000
     16     -51.4136      1.00000
     17     -51.4106      1.00000
     18     -51.3552      1.00000
     19     -48.6744      1.00000
     20     -48.2746      1.00000
     21     -47.5431      1.00000
     22     -47.0029      1.00000
     23     -46.9454      1.00000
     24     -46.9386      1.00000
     25     -46.9132      1.00000
     26     -46.9027      1.00000
     27     -46.8275      1.00000
     28     -46.7612      1.00000
     29     -46.7577      1.00000
     30     -46.7432      1.00000
     31     -46.7324      1.00000
     32     -46.7210      1.00000
     33     -46.6801      1.00000
     34     -46.6798      1.00000
     35     -46.6608      1.00000
     36     -46.6482      1.00000
     37     -24.6111      1.00000
     38     -24.5515      1.00000
     39     -24.5387      1.00000
     40     -24.5168      1.00000
     41     -24.4761      1.00000
     42     -24.4751      1.00000
     43     -24.4475      1.00000
     44     -24.4345      1.00000
     45     -24.4167      1.00000
     46     -24.4058      1.00000
     47     -24.3607      1.00000
     48     -24.2091      1.00000
     49     -22.8020      1.00000
     50     -22.7425      1.00000
     51     -22.6603      1.00000
     52     -22.6429      1.00000
     53     -22.6304      1.00000
     54     -22.6079      1.00000
     55     -22.5852      1.00000
     56     -22.5722      1.00000
     57     -22.5562      1.00000
     58     -22.5239      1.00000
     59     -22.4955      1.00000
     60     -22.4885      1.00000
     61     -22.2230      1.00000
     62     -22.1704      1.00000
     63     -22.1153      1.00000
     64     -22.0938      1.00000
     65     -22.0782      1.00000
     66     -22.0718      1.00000
     67     -22.0654      1.00000
     68     -22.0602      1.00000
     69     -22.0554      1.00000
     70     -22.0408      1.00000
     71     -22.0098      1.00000
     72     -21.8550      1.00000
     73     -20.6580      1.00000
     74     -18.4696      1.00000
     75     -18.3595      1.00000
     76     -18.3490      1.00000
     77     -18.3312      1.00000
     78     -18.3186      1.00000
     79     -18.2826      1.00000
     80     -16.6080      1.00000
     81     -16.5210      1.00000
     82     -16.4977      1.00000
     83     -16.4803      1.00000
     84     -16.4737      1.00000
     85     -16.4123      1.00000
     86     -15.2355      1.00000
     87     -15.1311      1.00000
     88     -15.1044      1.00000
     89     -15.0722      1.00000
     90     -15.0631      1.00000
     91     -15.0338      1.00000
     92     -14.0298      1.00000
     93     -13.9521      1.00000
     94     -13.9378      1.00000
     95     -13.9198      1.00000
     96     -13.9002      1.00000
     97     -13.8260      1.00000
     98     -12.3015      1.00000
     99     -12.2323      1.00000
    100     -12.1967      1.00000
    101     -12.1749      1.00000
    102     -12.1497      1.00000
    103     -12.1237      1.00000
    104     -11.9284      1.00000
    105     -11.8918      1.00000
    106     -11.8620      1.00000
    107     -11.8248      1.00000
    108     -11.7944      1.00000
    109     -11.7175      1.00000
    110     -11.3851      1.00000
    111     -11.2781      1.00000
    112     -11.2122      1.00000
    113     -11.1251      1.00000
    114     -11.0083      1.00000
    115     -10.9614      1.00000
    116     -10.4892      1.00000
    117     -10.3982      1.00000
    118     -10.3641      1.00000
    119     -10.3297      1.00000
    120     -10.2376      1.00000
    121     -10.2181      1.00000
    122     -10.1543      1.00000
    123     -10.0956      1.00000
    124     -10.0429      1.00000
    125      -9.9886      1.00000
    126      -9.9392      1.00000
    127      -9.9121      1.00000
    128      -9.7977      1.00000
    129      -9.7249      1.00000
    130      -9.7027      1.00000
    131      -9.6593      1.00000
    132      -9.6325      1.00000
    133      -9.5902      1.00000
    134      -9.3863      1.00000
    135      -9.3742      1.00000
    136      -9.3206      1.00000
    137      -9.3068      1.00000
    138      -9.2646      1.00000
    139      -9.1978      1.00000
    140      -9.1271      1.00000
    141      -9.0759      1.00000
    142      -9.0398      1.00000
    143      -9.0266      1.00000
    144      -9.0021      1.00000
    145      -8.9591      1.00000
    146      -8.8449      1.00000
    147      -8.8201      1.00000
    148      -8.7887      1.00000
    149      -8.7581      1.00000
    150      -8.7296      1.00000
    151      -8.6915      1.00000
    152      -8.6581      1.00000
    153      -8.6349      1.00000
    154      -8.6230      1.00000
    155      -8.6040      1.00000
    156      -8.5527      1.00000
    157      -8.5045      1.00000
    158      -8.4311      1.00000
    159      -8.3995      1.00000
    160      -8.3800      1.00000
    161      -8.3019      1.00000
    162      -8.2706      1.00000
    163      -8.1718      1.00000
    164      -8.1262      1.00000
    165      -7.8919      1.00000
    166      -7.8364      1.00000
    167      -7.7826      1.00000
    168      -7.7541      1.00000
    169      -7.7199      1.00000
    170      -7.7089      1.00000
    171      -7.6834      1.00000
    172      -7.6666      1.00000
    173      -7.6178      1.00000
    174      -7.5803      1.00000
    175      -7.5680      1.00000
    176      -7.5486      1.00000
    177      -7.5410      1.00000
    178      -7.4485      1.00000
    179      -7.4406      1.00000
    180      -7.3972      1.00000
    181      -7.3839      1.00000
    182      -7.3422      1.00000
    183      -7.2134      1.00000
    184      -7.1430      1.00000
    185      -7.1166      1.00000
    186      -7.0729      1.00000
    187      -7.0401      1.00000
    188      -6.9925      1.00000
    189      -6.6593      1.00000
    190      -6.5856      1.00000
    191      -6.5683      1.00000
    192      -6.5349      1.00000
    193      -6.5167      1.00000
    194      -6.4887      1.00000
    195      -6.1732      1.00000
    196      -6.1034      1.00000
    197      -6.0866      1.00000
    198      -6.0306      1.00000
    199      -5.9966      1.00000
    200      -5.9824      1.00000
    201      -5.9285      1.00000
    202      -5.8619      1.00000
    203      -5.8306      1.00000
    204      -5.7697      1.00000
    205      -5.7342      1.00000
    206      -5.6891      1.00000
    207      -5.5811      1.00000
    208      -5.5319      1.00000
    209      -5.5061      1.00000
    210      -5.4475      1.00000
    211      -5.4142      1.00000
    212      -5.3591      1.00000
    213      -5.3263      1.00000
    214      -5.2878      1.00000
    215      -5.2549      1.00000
    216      -5.2273      1.00000
    217      -5.2113      1.00000
    218      -5.1733      1.00000
    219      -5.1398      1.00000
    220      -5.1205      1.00000
    221      -5.1037      1.00000
    222      -5.0951      1.00000
    223      -5.0728      1.00000
    224      -5.0520      1.00000
    225      -4.9655      1.00000
    226      -4.9243      1.00000
    227      -4.8948      1.00000
    228      -4.8626      1.00000
    229      -4.8147      1.00000
    230      -4.7968      1.00000
    231      -4.7496      1.00000
    232      -4.7293      1.00000
    233      -4.6252      1.00000
    234      -4.5957      1.00000
    235      -4.5615      1.00000
    236      -4.5234      1.00000
    237      -4.4940      1.00000
    238      -4.4437      1.00000
    239      -4.4040      1.00000
    240      -4.3860      1.00000
    241      -4.3633      1.00000
    242      -4.3173      1.00000
    243      -4.2778      1.00000
    244      -4.2436      1.00000
    245      -4.2100      1.00000
    246      -4.1285      1.00000
    247      -4.0740      1.00000
    248      -4.0244      1.00000
    249      -4.0205      1.00000
    250      -3.9704      1.00000
    251      -3.9476      1.00000
    252      -3.9322      1.00000
    253      -3.9028      1.00000
    254      -3.8796      1.00000
    255      -3.8567      1.00000
    256      -3.8013      1.00000
    257      -3.7192      1.00000
    258      -3.6695      1.00000
    259      -3.6583      1.00000
    260      -3.5964      1.00000
    261      -3.5628      1.00000
    262      -3.5422      1.00000
    263      -3.5054      1.00000
    264      -3.4913      1.00000
    265      -3.4652      1.00000
    266      -3.4406      1.00000
    267      -3.3839      1.00000
    268      -3.3714      1.00000
    269      -3.2711      1.00000
    270      -3.1933      1.00000
    271      -3.1529      1.00000
    272      -3.0942      1.00000
    273      -3.0375      1.00000
    274      -2.9817      1.00000
    275      -2.7159      1.00000
    276      -2.6586      1.00000
    277      -2.6345      1.00000
    278      -2.6021      1.00000
    279      -2.5394      1.00000
    280      -2.5144      1.00000
    281      -2.4701      1.00000
    282      -2.4368      1.00000
    283      -2.3870      1.00000
    284      -2.3367      1.00000
    285      -2.3037      1.00000
    286      -2.2453      1.00000
    287      -1.7571      1.00000
    288      -1.7090      1.00000
    289      -1.6686      1.00000
    290      -1.6246      1.00000
    291      -1.5909      1.00000
    292      -1.5738      1.00000
    293      -0.3702      0.00000
    294      -0.3358      0.00000
    295      -0.3032      0.00000
    296      -0.2246      0.00000
    297      -0.2062      0.00000
    298      -0.1658      0.00000
    299      -0.1238      0.00000
    300       0.1069      0.00000
    301       0.2379      0.00000
    302       0.3835      0.00000
    303       0.4311      0.00000
    304       0.4664      0.00000
    305       0.5009      0.00000
    306       0.5343      0.00000
    307       0.5526      0.00000
    308       0.5823      0.00000
    309       0.5980      0.00000
    310       0.6334      0.00000
    311       0.6730      0.00000
    312       0.7451      0.00000
    313       0.7964      0.00000
    314       0.8266      0.00000
    315       0.8531      0.00000
    316       0.8776      0.00000
    317       0.9214      0.00000
    318       0.9279      0.00000
    319       0.9671      0.00000
    320       1.0034      0.00000
    321       1.0159      0.00000
    322       1.0411      0.00000
    323       1.0622      0.00000
    324       1.5273      0.00000
    325       1.5834      0.00000
    326       1.6034      0.00000
    327       1.6403      0.00000
    328       1.6626      0.00000
    329       1.7074      0.00000
    330       1.7503      0.00000
    331       1.7811      0.00000
    332       1.8110      0.00000
    333       1.8413      0.00000
    334       1.8952      0.00000
    335       1.9462      0.00000
    336       1.9679      0.00000
    337       2.0208      0.00000
    338       2.0629      0.00000
    339       2.1095      0.00000
    340       2.1872      0.00000
    341       2.2175      0.00000
    342       2.2471      0.00000
    343       2.2801      0.00000
    344       2.3337      0.00000
    345       2.3497      0.00000
    346       2.4233      0.00000
    347       2.6775      0.00000
    348       2.7882      0.00000
    349       2.9413      0.00000
    350       3.0182      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7060      1.00000
      2     -51.7057      1.00000
      3     -51.6995      1.00000
      4     -51.6731      1.00000
      5     -51.6670      1.00000
      6     -51.5721      1.00000
      7     -51.5213      1.00000
      8     -51.5096      1.00000
      9     -51.5087      1.00000
     10     -51.4903      1.00000
     11     -51.4854      1.00000
     12     -51.4762      1.00000
     13     -51.4411      1.00000
     14     -51.4400      1.00000
     15     -51.4183      1.00000
     16     -51.4136      1.00000
     17     -51.4106      1.00000
     18     -51.3552      1.00000
     19     -48.6744      1.00000
     20     -48.2746      1.00000
     21     -47.5431      1.00000
     22     -47.0029      1.00000
     23     -46.9454      1.00000
     24     -46.9386      1.00000
     25     -46.9132      1.00000
     26     -46.9027      1.00000
     27     -46.8275      1.00000
     28     -46.7612      1.00000
     29     -46.7577      1.00000
     30     -46.7432      1.00000
     31     -46.7324      1.00000
     32     -46.7210      1.00000
     33     -46.6801      1.00000
     34     -46.6798      1.00000
     35     -46.6608      1.00000
     36     -46.6482      1.00000
     37     -24.6111      1.00000
     38     -24.5515      1.00000
     39     -24.5387      1.00000
     40     -24.5168      1.00000
     41     -24.4766      1.00000
     42     -24.4745      1.00000
     43     -24.4475      1.00000
     44     -24.4346      1.00000
     45     -24.4167      1.00000
     46     -24.4058      1.00000
     47     -24.3607      1.00000
     48     -24.2092      1.00000
     49     -22.8020      1.00000
     50     -22.7425      1.00000
     51     -22.6608      1.00000
     52     -22.6431      1.00000
     53     -22.6286      1.00000
     54     -22.6098      1.00000
     55     -22.5822      1.00000
     56     -22.5737      1.00000
     57     -22.5574      1.00000
     58     -22.5238      1.00000
     59     -22.4959      1.00000
     60     -22.4878      1.00000
     61     -22.2230      1.00000
     62     -22.1704      1.00000
     63     -22.1153      1.00000
     64     -22.0938      1.00000
     65     -22.0782      1.00000
     66     -22.0713      1.00000
     67     -22.0662      1.00000
     68     -22.0598      1.00000
     69     -22.0555      1.00000
     70     -22.0408      1.00000
     71     -22.0098      1.00000
     72     -21.8550      1.00000
     73     -20.6580      1.00000
     74     -18.4696      1.00000
     75     -18.3607      1.00000
     76     -18.3473      1.00000
     77     -18.3311      1.00000
     78     -18.3190      1.00000
     79     -18.2827      1.00000
     80     -16.6081      1.00000
     81     -16.5214      1.00000
     82     -16.4973      1.00000
     83     -16.4787      1.00000
     84     -16.4752      1.00000
     85     -16.4123      1.00000
     86     -15.2353      1.00000
     87     -15.1306      1.00000
     88     -15.0996      1.00000
     89     -15.0825      1.00000
     90     -15.0610      1.00000
     91     -15.0312      1.00000
     92     -14.0301      1.00000
     93     -13.9540      1.00000
     94     -13.9361      1.00000
     95     -13.9170      1.00000
     96     -13.9023      1.00000
     97     -13.8260      1.00000
     98     -12.2968      1.00000
     99     -12.2195      1.00000
    100     -12.2032      1.00000
    101     -12.1830      1.00000
    102     -12.1504      1.00000
    103     -12.1254      1.00000
    104     -11.9337      1.00000
    105     -11.8973      1.00000
    106     -11.8650      1.00000
    107     -11.8360      1.00000
    108     -11.7840      1.00000
    109     -11.7055      1.00000
    110     -11.3955      1.00000
    111     -11.2400      1.00000
    112     -11.1827      1.00000
    113     -11.1437      1.00000
    114     -11.0796      1.00000
    115     -10.9276      1.00000
    116     -10.4847      1.00000
    117     -10.3966      1.00000
    118     -10.3511      1.00000
    119     -10.3187      1.00000
    120     -10.2732      1.00000
    121     -10.2378      1.00000
    122     -10.1185      1.00000
    123     -10.0872      1.00000
    124     -10.0445      1.00000
    125     -10.0090      1.00000
    126      -9.9659      1.00000
    127      -9.9395      1.00000
    128      -9.7783      1.00000
    129      -9.7020      1.00000
    130      -9.6735      1.00000
    131      -9.6485      1.00000
    132      -9.6249      1.00000
    133      -9.5767      1.00000
    134      -9.4387      1.00000
    135      -9.3752      1.00000
    136      -9.3134      1.00000
    137      -9.2900      1.00000
    138      -9.2686      1.00000
    139      -9.2011      1.00000
    140      -9.1362      1.00000
    141      -9.1065      1.00000
    142      -9.0496      1.00000
    143      -9.0259      1.00000
    144      -8.9893      1.00000
    145      -8.9195      1.00000
    146      -8.8476      1.00000
    147      -8.8391      1.00000
    148      -8.8019      1.00000
    149      -8.7413      1.00000
    150      -8.7072      1.00000
    151      -8.6982      1.00000
    152      -8.6908      1.00000
    153      -8.6339      1.00000
    154      -8.6060      1.00000
    155      -8.5679      1.00000
    156      -8.5320      1.00000
    157      -8.4975      1.00000
    158      -8.4750      1.00000
    159      -8.4258      1.00000
    160      -8.3502      1.00000
    161      -8.3279      1.00000
    162      -8.2725      1.00000
    163      -8.1724      1.00000
    164      -8.1299      1.00000
    165      -7.9085      1.00000
    166      -7.8084      1.00000
    167      -7.7727      1.00000
    168      -7.7460      1.00000
    169      -7.7338      1.00000
    170      -7.7111      1.00000
    171      -7.6813      1.00000
    172      -7.6530      1.00000
    173      -7.6206      1.00000
    174      -7.5918      1.00000
    175      -7.5679      1.00000
    176      -7.5482      1.00000
    177      -7.5435      1.00000
    178      -7.4459      1.00000
    179      -7.4401      1.00000
    180      -7.4068      1.00000
    181      -7.3775      1.00000
    182      -7.3369      1.00000
    183      -7.2317      1.00000
    184      -7.1525      1.00000
    185      -7.0924      1.00000
    186      -7.0623      1.00000
    187      -7.0393      1.00000
    188      -7.0033      1.00000
    189      -6.6580      1.00000
    190      -6.5843      1.00000
    191      -6.5693      1.00000
    192      -6.5357      1.00000
    193      -6.5150      1.00000
    194      -6.4904      1.00000
    195      -6.1663      1.00000
    196      -6.1353      1.00000
    197      -6.0611      1.00000
    198      -6.0488      1.00000
    199      -6.0140      1.00000
    200      -5.9455      1.00000
    201      -5.9222      1.00000
    202      -5.8805      1.00000
    203      -5.8114      1.00000
    204      -5.7778      1.00000
    205      -5.7323      1.00000
    206      -5.6938      1.00000
    207      -5.6017      1.00000
    208      -5.5202      1.00000
    209      -5.4836      1.00000
    210      -5.4365      1.00000
    211      -5.4130      1.00000
    212      -5.3537      1.00000
    213      -5.3215      1.00000
    214      -5.3068      1.00000
    215      -5.2790      1.00000
    216      -5.2408      1.00000
    217      -5.2145      1.00000
    218      -5.1633      1.00000
    219      -5.1449      1.00000
    220      -5.1173      1.00000
    221      -5.1119      1.00000
    222      -5.0861      1.00000
    223      -5.0678      1.00000
    224      -5.0408      1.00000
    225      -4.9731      1.00000
    226      -4.9286      1.00000
    227      -4.8787      1.00000
    228      -4.8590      1.00000
    229      -4.8303      1.00000
    230      -4.8069      1.00000
    231      -4.7447      1.00000
    232      -4.7215      1.00000
    233      -4.6392      1.00000
    234      -4.5833      1.00000
    235      -4.5484      1.00000
    236      -4.5252      1.00000
    237      -4.4958      1.00000
    238      -4.4519      1.00000
    239      -4.4022      1.00000
    240      -4.3781      1.00000
    241      -4.3513      1.00000
    242      -4.3258      1.00000
    243      -4.3063      1.00000
    244      -4.2344      1.00000
    245      -4.1656      1.00000
    246      -4.1222      1.00000
    247      -4.0867      1.00000
    248      -4.0537      1.00000
    249      -4.0196      1.00000
    250      -3.9823      1.00000
    251      -3.9462      1.00000
    252      -3.9372      1.00000
    253      -3.9062      1.00000
    254      -3.8901      1.00000
    255      -3.8281      1.00000
    256      -3.7996      1.00000
    257      -3.7148      1.00000
    258      -3.6910      1.00000
    259      -3.6419      1.00000
    260      -3.5906      1.00000
    261      -3.5719      1.00000
    262      -3.5446      1.00000
    263      -3.5093      1.00000
    264      -3.4822      1.00000
    265      -3.4606      1.00000
    266      -3.4505      1.00000
    267      -3.3907      1.00000
    268      -3.3573      1.00000
    269      -3.2722      1.00000
    270      -3.1793      1.00000
    271      -3.1655      1.00000
    272      -3.0981      1.00000
    273      -3.0324      1.00000
    274      -2.9793      1.00000
    275      -2.7221      1.00000
    276      -2.6690      1.00000
    277      -2.6352      1.00000
    278      -2.5860      1.00000
    279      -2.5466      1.00000
    280      -2.5131      1.00000
    281      -2.4751      1.00000
    282      -2.4467      1.00000
    283      -2.3779      1.00000
    284      -2.3284      1.00000
    285      -2.2984      1.00000
    286      -2.2498      1.00000
    287      -1.7478      1.00000
    288      -1.7136      1.00000
    289      -1.6692      1.00000
    290      -1.6292      1.00000
    291      -1.6004      1.00000
    292      -1.5643      1.00000
    293      -0.3698      0.00000
    294      -0.3403      0.00000
    295      -0.2968      0.00000
    296      -0.2242      0.00000
    297      -0.2090      0.00000
    298      -0.1700      0.00000
    299      -0.1281      0.00000
    300       0.1091      0.00000
    301       0.2409      0.00000
    302       0.3981      0.00000
    303       0.4367      0.00000
    304       0.4589      0.00000
    305       0.4969      0.00000
    306       0.5309      0.00000
    307       0.5664      0.00000
    308       0.5764      0.00000
    309       0.5913      0.00000
    310       0.6280      0.00000
    311       0.6726      0.00000
    312       0.7520      0.00000
    313       0.7950      0.00000
    314       0.8309      0.00000
    315       0.8532      0.00000
    316       0.8745      0.00000
    317       0.9049      0.00000
    318       0.9375      0.00000
    319       0.9676      0.00000
    320       1.0048      0.00000
    321       1.0154      0.00000
    322       1.0427      0.00000
    323       1.0613      0.00000
    324       1.5256      0.00000
    325       1.5864      0.00000
    326       1.5991      0.00000
    327       1.6425      0.00000
    328       1.6516      0.00000
    329       1.7037      0.00000
    330       1.7633      0.00000
    331       1.7986      0.00000
    332       1.8208      0.00000
    333       1.8547      0.00000
    334       1.8843      0.00000
    335       1.9049      0.00000
    336       1.9767      0.00000
    337       2.0017      0.00000
    338       2.0807      0.00000
    339       2.1259      0.00000
    340       2.1791      0.00000
    341       2.2256      0.00000
    342       2.2532      0.00000
    343       2.2968      0.00000
    344       2.3273      0.00000
    345       2.3448      0.00000
    346       2.4183      0.00000
    347       2.6401      0.00000
    348       2.7414      0.00000
    349       3.0007      0.00000
    350       3.0338      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7060      1.00000
      2     -51.7057      1.00000
      3     -51.6995      1.00000
      4     -51.6731      1.00000
      5     -51.6670      1.00000
      6     -51.5721      1.00000
      7     -51.5213      1.00000
      8     -51.5096      1.00000
      9     -51.5087      1.00000
     10     -51.4903      1.00000
     11     -51.4854      1.00000
     12     -51.4762      1.00000
     13     -51.4411      1.00000
     14     -51.4400      1.00000
     15     -51.4183      1.00000
     16     -51.4136      1.00000
     17     -51.4106      1.00000
     18     -51.3552      1.00000
     19     -48.6744      1.00000
     20     -48.2746      1.00000
     21     -47.5431      1.00000
     22     -47.0029      1.00000
     23     -46.9454      1.00000
     24     -46.9386      1.00000
     25     -46.9132      1.00000
     26     -46.9027      1.00000
     27     -46.8275      1.00000
     28     -46.7612      1.00000
     29     -46.7577      1.00000
     30     -46.7432      1.00000
     31     -46.7324      1.00000
     32     -46.7210      1.00000
     33     -46.6801      1.00000
     34     -46.6798      1.00000
     35     -46.6608      1.00000
     36     -46.6482      1.00000
     37     -24.6111      1.00000
     38     -24.5515      1.00000
     39     -24.5387      1.00000
     40     -24.5168      1.00000
     41     -24.4767      1.00000
     42     -24.4745      1.00000
     43     -24.4475      1.00000
     44     -24.4345      1.00000
     45     -24.4166      1.00000
     46     -24.4059      1.00000
     47     -24.3607      1.00000
     48     -24.2092      1.00000
     49     -22.8023      1.00000
     50     -22.7417      1.00000
     51     -22.6605      1.00000
     52     -22.6449      1.00000
     53     -22.6284      1.00000
     54     -22.6095      1.00000
     55     -22.5857      1.00000
     56     -22.5717      1.00000
     57     -22.5493      1.00000
     58     -22.5286      1.00000
     59     -22.5049      1.00000
     60     -22.4799      1.00000
     61     -22.2230      1.00000
     62     -22.1705      1.00000
     63     -22.1153      1.00000
     64     -22.0937      1.00000
     65     -22.0781      1.00000
     66     -22.0717      1.00000
     67     -22.0662      1.00000
     68     -22.0613      1.00000
     69     -22.0536      1.00000
     70     -22.0411      1.00000
     71     -22.0098      1.00000
     72     -21.8550      1.00000
     73     -20.6580      1.00000
     74     -18.4705      1.00000
     75     -18.3601      1.00000
     76     -18.3470      1.00000
     77     -18.3322      1.00000
     78     -18.3199      1.00000
     79     -18.2805      1.00000
     80     -16.6086      1.00000
     81     -16.5215      1.00000
     82     -16.4974      1.00000
     83     -16.4788      1.00000
     84     -16.4760      1.00000
     85     -16.4112      1.00000
     86     -15.2424      1.00000
     87     -15.1258      1.00000
     88     -15.1047      1.00000
     89     -15.0872      1.00000
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    325       1.5751      0.00000
    326       1.6059      0.00000
    327       1.6247      0.00000
    328       1.6712      0.00000
    329       1.6935      0.00000
    330       1.7822      0.00000
    331       1.7971      0.00000
    332       1.8206      0.00000
    333       1.8747      0.00000
    334       1.9017      0.00000
    335       1.9149      0.00000
    336       1.9422      0.00000
    337       2.0227      0.00000
    338       2.0829      0.00000
    339       2.1341      0.00000
    340       2.1780      0.00000
    341       2.2016      0.00000
    342       2.2505      0.00000
    343       2.2870      0.00000
    344       2.3323      0.00000
    345       2.3667      0.00000
    346       2.4112      0.00000
    347       2.6819      0.00000
    348       2.8318      0.00000
    349       2.9038      0.00000
    350       3.0016      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
-45.806   0.027   0.009   9.412  -0.011  -0.003   0.017   0.048
  0.027 -45.989  -0.072  -0.011   9.486   0.029   0.005   0.003
  0.009  -0.072 -45.887  -0.003   0.029   9.446  -0.023   0.005
  9.412  -0.011  -0.003   4.840   0.004   0.002  -0.006  -0.017
 -0.011   9.486   0.029   0.004   4.815  -0.010  -0.002  -0.002
 -0.003   0.029   9.446   0.002  -0.010   4.831   0.009  -0.002
  0.017   0.005  -0.023  -0.006  -0.002   0.009  -5.875  -0.035
  0.048   0.003   0.005  -0.017  -0.002  -0.002  -0.035  -5.907
  0.001   0.098   0.011  -0.000  -0.037  -0.004  -0.003   0.011
  0.005   0.051   0.048  -0.002  -0.019  -0.018   0.009   0.005
 -0.024   0.000   0.015   0.009  -0.001  -0.005   0.001  -0.019
  0.016   0.005  -0.023  -0.006  -0.002   0.009  -6.321  -0.034
  0.047   0.003   0.005  -0.017  -0.002  -0.002  -0.034  -6.352
  0.001   0.096   0.011  -0.000  -0.036  -0.004  -0.003   0.011
  0.005   0.050   0.047  -0.002  -0.018  -0.017   0.008   0.005
 -0.024   0.000   0.015   0.009  -0.000  -0.005   0.001  -0.019
 -0.001  -0.022  -0.008  -0.000   0.006   0.002  -0.002  -0.006
 -0.001  -0.045  -0.016  -0.000   0.012   0.004  -0.003  -0.011
 pseudopotential strength for first ion, spin component:           2
-49.010   0.016   0.011  10.878  -0.005  -0.004   0.015   0.040
  0.016 -49.162  -0.056  -0.005  10.934   0.020  -0.001  -0.001
  0.011  -0.056 -49.074  -0.004   0.020  10.903  -0.000  -0.001
 10.878  -0.005  -0.004   4.334   0.002   0.001  -0.005  -0.012
 -0.005  10.934   0.020   0.002   4.319  -0.006   0.001   0.001
 -0.004   0.020  10.903   0.001  -0.006   4.329  -0.003   0.001
  0.015  -0.001  -0.000  -0.005   0.001  -0.003  -8.748  -0.042
  0.040  -0.001  -0.001  -0.012   0.001   0.001  -0.042  -8.824
 -0.001   0.044  -0.007   0.000  -0.008   0.005  -0.010   0.006
 -0.001   0.018   0.037   0.001  -0.001  -0.011   0.016   0.005
 -0.000  -0.002   0.015  -0.003   0.001  -0.005  -0.007  -0.002
  0.015  -0.001  -0.000  -0.005   0.001  -0.003  -9.155  -0.042
  0.040  -0.001  -0.001  -0.012   0.001   0.001  -0.042  -9.230
 -0.001   0.044  -0.007   0.000  -0.008   0.005  -0.010   0.006
 -0.001   0.018   0.036   0.001  -0.001  -0.011   0.016   0.005
 -0.000  -0.002   0.015  -0.003   0.001  -0.005  -0.007  -0.002
 -0.000  -0.010  -0.004  -0.000   0.002   0.001  -0.002  -0.002
 -0.000  -0.020  -0.008  -0.001   0.004   0.002  -0.003  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.995  -0.000   0.000  -0.024  -0.000   0.000  -0.005  -0.006  -0.002  -0.002   0.000   0.004   0.005   0.002   0.001   0.003
 -0.000   1.995   0.000  -0.000  -0.022   0.001  -0.002   0.001  -0.011  -0.002  -0.001   0.001  -0.002   0.005  -0.002   0.001
  0.000   0.000   1.996   0.000   0.001  -0.022   0.005  -0.003   0.004  -0.009  -0.005  -0.003   0.002  -0.005   0.007   0.005
 -0.024  -0.000   0.000   0.123   0.006   0.007  -0.005   0.023  -0.008  -0.092   0.216   0.003  -0.026   0.013   0.087  -0.205
 -0.000  -0.022   0.001   0.006   0.086  -0.016  -0.089  -0.036  -0.382  -0.271  -0.032   0.084   0.035   0.345   0.240   0.029
  0.000   0.001  -0.022   0.007  -0.016   0.117   0.242  -0.100  -0.173  -0.057   0.034  -0.229   0.093   0.153   0.048  -0.031
 -0.005  -0.002   0.005  -0.005  -0.089   0.242   8.672  -2.130  -0.499   0.918  -1.142  -6.830   2.029   0.509  -0.871   1.075
 -0.006   0.001  -0.003   0.023  -0.036  -0.100  -2.130   4.526   0.533  -0.143   0.534   2.029  -2.781  -0.489   0.130  -0.518
 -0.002  -0.011   0.004  -0.008  -0.382  -0.173  -0.499   0.533   5.573   1.330   0.519   0.510  -0.488  -3.941  -1.333  -0.492
 -0.002  -0.002  -0.009  -0.092  -0.271  -0.057   0.918  -0.143   1.330   4.592  -0.240  -0.871   0.131  -1.332  -2.957   0.226
  0.000  -0.001  -0.005   0.216  -0.032   0.034  -1.142   0.534   0.519  -0.240   4.608   1.075  -0.518  -0.492   0.225  -2.923
  0.004   0.001  -0.003   0.003   0.084  -0.229  -6.830   2.029   0.510  -0.871   1.075   6.178  -1.961  -0.526   0.845  -1.033
  0.005  -0.002   0.002  -0.026   0.035   0.093   2.029  -2.781  -0.488   0.131  -0.518  -1.961   2.165   0.455  -0.117   0.519
  0.002   0.005  -0.005   0.013   0.345   0.153   0.509  -0.489  -3.941  -1.332  -0.492  -0.526   0.455   3.448   1.347   0.472
  0.001  -0.002   0.007   0.087   0.240   0.048  -0.871   0.130  -1.333  -2.957   0.225   0.845  -0.117   1.347   2.430  -0.218
  0.003   0.001   0.005  -0.205   0.029  -0.031   1.075  -0.518  -0.492   0.226  -2.923  -1.033   0.519   0.472  -0.218   2.379
  0.000   0.042   0.017  -0.006   0.058   0.023  -0.185  -0.190   0.376   0.351  -0.009   0.207   0.200  -0.462  -0.408  -0.036
 -0.000  -0.022  -0.009   0.000  -0.017  -0.005   0.009   0.016   0.076   0.044   0.057  -0.023  -0.033   0.000   0.016  -0.023
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.000   0.000   0.012   0.000   0.000  -0.001  -0.004  -0.001  -0.001   0.007   0.000   0.003   0.001   0.001  -0.006
  0.000   0.002  -0.000   0.000   0.010  -0.001  -0.001  -0.001  -0.017  -0.011   0.000   0.001   0.001   0.015   0.010   0.000
  0.000  -0.000   0.003   0.000  -0.001   0.011   0.006  -0.001  -0.005  -0.004  -0.000  -0.006   0.001   0.005   0.002   0.000
  0.012   0.000   0.000  -0.016  -0.001  -0.001   0.006  -0.010  -0.002   0.029  -0.086  -0.009   0.006   0.003  -0.015   0.042
  0.000   0.010  -0.001  -0.001  -0.022  -0.001   0.031   0.018   0.191   0.135   0.008  -0.019  -0.009  -0.107  -0.074  -0.005
  0.000  -0.001   0.011  -0.001  -0.001  -0.017  -0.116   0.040   0.087   0.019  -0.005   0.070  -0.027  -0.049  -0.013  -0.003
 -0.001  -0.001   0.006   0.006   0.031  -0.116  -5.677   1.135   0.176  -0.523   0.714   3.242  -0.863  -0.137   0.395  -0.548
 -0.004  -0.001  -0.001  -0.010   0.018   0.040   1.135  -3.591  -0.297   0.100  -0.322  -0.861   1.647   0.218  -0.081   0.246
 -0.001  -0.017  -0.005  -0.002   0.191   0.087   0.176  -0.297  -3.855  -0.494  -0.281  -0.137   0.219   1.829   0.358   0.208
 -0.001  -0.011  -0.004   0.029   0.135   0.019  -0.523   0.100  -0.494  -3.312   0.155   0.394  -0.080   0.359   1.437  -0.114
  0.007   0.000  -0.000  -0.086   0.008  -0.005   0.714  -0.322  -0.281   0.155  -3.612  -0.548   0.246   0.208  -0.115   1.649
  0.000   0.001  -0.006  -0.009  -0.019   0.070   3.242  -0.861  -0.137   0.394  -0.548  -1.840   0.587   0.091  -0.264   0.382
  0.003   0.001   0.001   0.006  -0.009  -0.027  -0.863   1.647   0.219  -0.080   0.246   0.587  -0.767  -0.147   0.063  -0.161
  0.001   0.015   0.005   0.003  -0.107  -0.049  -0.137   0.218   1.829   0.359   0.208   0.091  -0.147  -0.822  -0.209  -0.134
  0.001   0.010   0.002  -0.015  -0.074  -0.013   0.395  -0.081   0.358   1.437  -0.115  -0.264   0.063  -0.209  -0.609   0.072
 -0.006   0.000   0.000   0.042  -0.005  -0.003  -0.548   0.246   0.208  -0.114   1.649   0.382  -0.161  -0.134   0.072  -0.725
 -0.000   0.004   0.001   0.001   0.006   0.002  -0.002   0.003   0.032   0.015   0.066   0.009   0.008  -0.035  -0.023  -0.043
  0.000  -0.001  -0.001  -0.000   0.006   0.001   0.029   0.021  -0.155  -0.115  -0.066  -0.020  -0.009   0.094   0.066   0.035


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.202   6.182   4.946  11.331
  2        0.208   6.194   4.953  11.355
  3        0.204   6.186   4.948  11.339
  4        0.267   6.287   4.900  11.454
  5        0.206   6.190   4.950  11.346
  6        0.202   6.183   4.946  11.331
  7        0.204   6.188   4.948  11.340
  8        0.205   6.188   4.949  11.342
  9        0.203   6.185   4.947  11.336
 10        0.204   6.186   4.950  11.340
 11        0.207   6.194   4.950  11.351
 12        0.203   6.185   4.948  11.336
 13        0.637   0.048   0.000   0.684
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.684
 17        0.637   0.048   0.000   0.685
 18        0.635   0.048   0.000   0.683
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.684
 23        0.636   0.048   0.000   0.684
 24        0.637   0.048   0.000   0.685
 25        0.619   0.119   0.000   0.738
 26        0.860   1.774   0.000   2.634
 27        0.858   1.769   0.000   2.628
 28        0.858   1.775   0.000   2.634
 29        0.861   1.779   0.000   2.640
 30        0.861   1.773   0.000   2.634
 31        0.860   1.774   0.000   2.634
 32        0.849   1.713   0.000   2.562
 33        0.852   1.723   0.000   2.574
 34        0.850   1.720   0.000   2.570
 35        0.850   1.719   0.000   2.569
 36        0.850   1.718   0.000   2.568
 37        0.848   1.717   0.000   2.565
 38        0.873   1.781   0.000   2.654
 39        0.871   1.774   0.000   2.645
 40        0.873   1.781   0.000   2.654
 41        0.871   1.776   0.000   2.647
 42        0.873   1.780   0.000   2.653
 43        0.873   1.774   0.000   2.647
 44        0.860   1.687   0.000   2.548
 45        0.858   1.680   0.000   2.538
 46        0.860   1.686   0.000   2.546
 47        0.861   1.691   0.000   2.552
 48        0.861   1.689   0.000   2.550
 49        0.862   1.695   0.000   2.557
 50        0.860   1.778   0.000   2.638
 51        0.861   1.779   0.000   2.640
 52        0.860   1.778   0.000   2.639
 53        0.862   1.776   0.000   2.638
 54        0.860   1.772   0.000   2.632
 55        0.860   1.780   0.000   2.640
 56        0.851   1.720   0.000   2.571
 57        0.851   1.723   0.000   2.574
 58        0.851   1.718   0.000   2.570
 59        0.851   1.721   0.000   2.572
 60        0.851   1.716   0.000   2.568
 61        0.851   1.721   0.000   2.571
 62        0.873   1.781   0.000   2.654
 63        0.873   1.781   0.000   2.654
 64        0.874   1.782   0.000   2.656
 65        0.873   1.781   0.000   2.654
 66        0.873   1.779   0.000   2.652
 67        0.873   1.782   0.000   2.655
 68        0.861   1.690   0.000   2.551
 69        0.861   1.689   0.000   2.550
 70        0.861   1.690   0.000   2.551
 71        0.861   1.690   0.000   2.552
 72        0.861   1.690   0.000   2.552
 73        0.861   1.691   0.000   2.551
 74        1.565   3.595   0.000   5.160
 75        1.565   3.580   0.000   5.144
 76        1.564   3.594   0.000   5.158
 77        1.565   3.596   0.000   5.161
 78        1.564   3.595   0.000   5.160
 79        1.565   3.596   0.000   5.161
 80        1.570   3.568   0.000   5.138
 81        1.570   3.576   0.000   5.146
 82        1.570   3.568   0.000   5.138
 83        1.570   3.572   0.000   5.142
 84        1.571   3.570   0.000   5.141
 85        1.575   3.561   0.000   5.137
 86        1.547   3.568   0.000   5.115
 87        1.548   3.579   0.000   5.127
 88        1.548   3.572   0.000   5.120
 89        1.548   3.574   0.000   5.122
 90        1.548   3.571   0.000   5.119
 91        1.551   3.556   0.000   5.107
 92        1.565   3.596   0.000   5.161
 93        1.565   3.595   0.000   5.160
 94        1.565   3.598   0.000   5.162
 95        1.568   3.592   0.000   5.159
 96        1.566   3.596   0.000   5.161
 97        1.565   3.597   0.000   5.162
 98        1.570   3.570   0.000   5.139
 99        1.570   3.570   0.000   5.140
100        1.570   3.572   0.000   5.141
101        1.570   3.572   0.000   5.142
102        1.569   3.572   0.000   5.141
103        1.570   3.572   0.000   5.142
104        1.549   3.574   0.000   5.123
105        1.549   3.575   0.000   5.124
106        1.549   3.573   0.000   5.122
107        1.548   3.573   0.000   5.121
108        1.548   3.571   0.000   5.119
109        1.548   3.572   0.000   5.120
110        1.571   3.506   0.000   5.077
------------------------------------------------
tot      109.881 290.934  59.335 460.149
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.325  -4.387
  2       -0.028  -0.037  -4.312  -4.376
  3        0.029   0.033   4.318   4.380
  4        0.025   0.024   3.544   3.593
  5        0.029   0.034   4.312   4.376
  6        0.029   0.033   4.322   4.384
  7        0.029   0.034   4.318   4.381
  8        0.029   0.034   4.315   4.379
  9       -0.029  -0.033  -4.323  -4.385
 10       -0.029  -0.034  -4.316  -4.379
 11       -0.028  -0.036  -4.306  -4.370
 12       -0.029  -0.034  -4.322  -4.385
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.008   0.001   0.000   0.009
 26        0.000   0.002   0.000   0.002
 27       -0.001  -0.001   0.000  -0.001
 28        0.001   0.007   0.000   0.007
 29        0.001   0.007   0.000   0.008
 30       -0.000  -0.004   0.000  -0.004
 31       -0.001  -0.006   0.000  -0.006
 32        0.000   0.001   0.000   0.001
 33        0.000   0.000   0.000   0.001
 34        0.000   0.004   0.000   0.004
 35       -0.000   0.003   0.000   0.003
 36       -0.000  -0.004   0.000  -0.004
 37       -0.000  -0.003   0.000  -0.003
 38       -0.000   0.000   0.000  -0.000
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.005   0.000  -0.005
 41       -0.000  -0.007   0.000  -0.008
 42        0.000   0.004   0.000   0.004
 43        0.000   0.002   0.000   0.002
 44       -0.002  -0.009   0.000  -0.011
 45       -0.002  -0.014   0.000  -0.016
 46       -0.002  -0.009   0.000  -0.011
 47       -0.002  -0.010   0.000  -0.012
 48        0.002   0.009   0.000   0.011
 49        0.001   0.005   0.000   0.006
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.002   0.000  -0.002
 52       -0.001  -0.007   0.000  -0.007
 53       -0.001  -0.008   0.000  -0.009
 54        0.001   0.004   0.000   0.005
 55        0.001   0.006   0.000   0.006
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.006   0.000  -0.006
 59       -0.000  -0.004   0.000  -0.004
 60       -0.000   0.000   0.000  -0.000
 61       -0.000   0.004   0.000   0.004
 62        0.000  -0.000   0.000  -0.000
 63        0.000  -0.000   0.000   0.000
 64        0.000   0.004   0.000   0.005
 65        0.000   0.005   0.000   0.005
 66       -0.000  -0.005   0.000  -0.005
 67       -0.000  -0.005   0.000  -0.005
 68        0.002   0.010   0.000   0.012
 69        0.002   0.011   0.000   0.013
 70        0.002   0.010   0.000   0.012
 71        0.001   0.011   0.000   0.012
 72       -0.002  -0.009   0.000  -0.011
 73       -0.002  -0.012   0.000  -0.015
 74        0.000   0.012   0.000   0.012
 75       -0.006  -0.028   0.000  -0.034
 76        0.000   0.012   0.000   0.012
 77        0.000   0.013   0.000   0.013
 78       -0.000  -0.010   0.000  -0.011
 79       -0.000  -0.020   0.000  -0.020
 80       -0.003  -0.023   0.000  -0.026
 81       -0.003  -0.023   0.000  -0.026
 82       -0.003  -0.021   0.000  -0.024
 83       -0.003  -0.023   0.000  -0.027
 84        0.003   0.021   0.000   0.024
 85        0.006   0.042   0.000   0.048
 86       -0.001   0.001   0.000   0.000
 87       -0.001  -0.003   0.000  -0.004
 88        0.001   0.001   0.000   0.002
 89       -0.002  -0.013   0.000  -0.015
 90       -0.001  -0.001   0.000  -0.002
 91       -0.003  -0.013   0.000  -0.016
 92       -0.000  -0.012   0.000  -0.012
 93       -0.000  -0.014   0.000  -0.014
 94       -0.000  -0.013   0.000  -0.013
 95        0.000  -0.012   0.000  -0.012
 96        0.000   0.014   0.000   0.014
 97        0.000   0.012   0.000   0.013
 98        0.003   0.023   0.000   0.026
 99        0.003   0.023   0.000   0.026
100        0.003   0.022   0.000   0.026
101        0.003   0.025   0.000   0.029
102       -0.003  -0.023   0.000  -0.026
103       -0.004  -0.024   0.000  -0.028
104        0.001  -0.000   0.000   0.001
105        0.001  -0.003   0.000  -0.002
106       -0.001  -0.004   0.000  -0.006
107       -0.001  -0.000   0.000  -0.002
108        0.001  -0.001   0.000   0.000
109        0.001  -0.000   0.000   0.001
110        0.003   0.030   0.000   0.033
------------------------------------------------
tot       -0.002  -0.071  -0.773  -0.847
 
    FORLOC:  cpu time    0.1219: real time    0.1219
    FORNL :  cpu time   51.3059: real time   52.0539
    STRESS:  cpu time  433.8462: real time  435.6824
    FORCOR:  cpu time    2.4829: real time    2.4888
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)   -8.95541

 E6    (eV) :    -5.9675
 E8    (eV) :    -2.9879
 % E8        : 33.36
    FORVDW:  cpu time    0.5352: real time    0.5364

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   617.95447   617.95447   617.95447
  Ewald   56418.63941-11180.07392-11176.78446    90.39480   614.49134  -350.43915
  Hartree 66275.82826  4924.60591  5093.89113    52.04976   599.69959  -198.69551
  E(xc)   -2810.16952 -2825.73414 -2826.38127     0.12753     0.01316    -0.60971
  Local  ************ -1087.50485 -1271.50706  -142.79291 -1210.53052   524.24668
  n-local -1591.25838 -1550.20177 -1552.21583     1.62900    -0.85542    -1.11770
  augment  1410.58700  1405.72991  1408.79001    -0.17885     0.08147     4.04105
  Kinetic  9490.79100  9698.36162  9708.37982    -2.62256    -2.49506    24.31041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.05676    -5.53179    -5.54324     0.02923    -0.01068     0.03707
  -------------------------------------------------------------------------------------
  Total      -1.67250    -2.39457    -3.41643    -1.36400     0.39388     1.77315
  in kB      -0.95075    -1.36122    -1.94211    -0.77538     0.22391     1.00797
  external pressure =       -1.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors
    14.093500000 15.377900000 15.374000000     0.074266823  0.075972569  0.075996351


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.416E+02 0.241E+03 0.712E+03   -.408E+02 -.241E+03 -.710E+03   -.839E+00 -.947E-01 -.206E+01
   -.840E+00 -.230E+03 -.718E+03   -.752E+00 0.230E+03 0.716E+03   0.158E+01 0.428E+00 0.252E+01
   0.424E+02 0.479E+03 -.550E+03   -.412E+02 -.478E+03 0.549E+03   -.118E+01 -.161E+01 0.130E+01
   0.112E+03 -.315E+03 0.439E+03   -.109E+03 0.320E+03 -.441E+03   -.242E+01 -.574E+01 0.232E+01
   -.317E+02 0.754E+03 0.138E+03   0.306E+02 -.752E+03 -.137E+03   0.111E+01 -.233E+01 -.736E+00
   0.318E+02 -.730E+03 -.134E+03   -.307E+02 0.728E+03 0.133E+03   -.111E+01 0.176E+01 0.103E+01
   0.402E+02 0.240E+03 0.698E+03   -.387E+02 -.240E+03 -.696E+03   -.149E+01 -.347E+00 -.244E+01
   -.989E+02 -.225E+03 -.738E+03   0.974E+02 0.225E+03 0.736E+03   0.153E+01 -.891E-01 0.200E+01
   0.424E+02 0.488E+03 -.580E+03   -.408E+02 -.486E+03 0.579E+03   -.163E+01 -.163E+01 0.146E+01
   -.526E+02 -.483E+03 0.582E+03   0.515E+02 0.481E+03 -.581E+03   0.109E+01 0.190E+01 -.156E+01
   -.874E+02 0.805E+03 0.130E+03   0.859E+02 -.803E+03 -.128E+03   0.144E+01 -.184E+01 -.219E+01
   0.462E+02 -.750E+03 -.142E+03   -.452E+02 0.748E+03 0.141E+03   -.976E+00 0.237E+01 0.100E+01
   0.547E+02 -.229E+02 -.424E+02   -.603E+02 0.243E+02 0.435E+02   0.564E+01 -.135E+01 -.111E+01
   -.546E+02 0.285E+02 0.407E+02   0.602E+02 -.298E+02 -.419E+02   -.564E+01 0.135E+01 0.112E+01
   -.538E+02 0.224E+02 -.410E+02   0.595E+02 -.226E+02 0.426E+02   -.567E+01 0.249E+00 -.164E+01
   0.571E+02 -.277E+02 0.407E+02   -.627E+02 0.280E+02 -.425E+02   0.561E+01 -.263E+00 0.185E+01
   -.514E+02 -.446E+02 0.279E+01   0.571E+02 0.461E+02 -.335E+01   -.567E+01 -.153E+01 0.561E+00
   0.552E+02 0.480E+02 0.583E+01   -.609E+02 -.495E+02 -.521E+01   0.573E+01 0.148E+01 -.616E+00
   0.548E+02 -.233E+02 -.425E+02   -.604E+02 0.247E+02 0.436E+02   0.563E+01 -.136E+01 -.111E+01
   -.547E+02 0.243E+02 0.420E+02   0.603E+02 -.257E+02 -.431E+02   -.564E+01 0.136E+01 0.109E+01
   -.559E+02 0.224E+02 -.479E+02   0.616E+02 -.227E+02 0.497E+02   -.563E+01 0.225E+00 -.178E+01
   0.525E+02 -.247E+02 0.398E+02   -.582E+02 0.250E+02 -.414E+02   0.568E+01 -.233E+00 0.165E+01
   -.577E+02 -.441E+02 0.394E+01   0.634E+02 0.456E+02 -.450E+01   -.570E+01 -.147E+01 0.561E+00
   0.551E+02 0.468E+02 -.427E+00   -.607E+02 -.484E+02 0.101E+01   0.565E+01 0.156E+01 -.582E+00
   -.635E+02 -.907E+02 0.110E+03   0.689E+02 0.897E+02 -.116E+03   -.539E+01 0.100E+01 0.594E+01
   0.279E+02 -.106E+03 0.244E+02   -.273E+02 0.107E+03 -.249E+02   -.613E+00 -.608E+00 0.449E+00
   -.231E+02 0.125E+03 -.229E+02   0.226E+02 -.126E+03 0.234E+02   0.570E+00 0.673E+00 -.470E+00
   0.331E+02 0.674E+02 0.745E+02   -.325E+02 -.681E+02 -.749E+02   -.575E+00 0.699E+00 0.382E+00
   -.280E+02 -.814E+02 -.838E+02   0.275E+02 0.821E+02 0.841E+02   0.538E+00 -.738E+00 -.294E+00
   -.201E+02 -.228E+02 0.114E+03   0.198E+02 0.227E+02 -.115E+03   0.313E+00 0.631E-01 0.554E+00
   0.245E+02 0.359E+02 -.929E+02   -.240E+02 -.359E+02 0.936E+02   -.514E+00 -.789E-01 -.707E+00
   0.597E+01 -.122E+03 0.116E+03   -.782E+01 0.126E+03 -.117E+03   0.186E+01 -.483E+01 0.183E+01
   -.594E+01 0.138E+03 -.117E+03   0.787E+01 -.143E+03 0.119E+03   -.193E+01 0.494E+01 -.186E+01
   0.654E+01 0.160E+03 0.533E+02   -.839E+01 -.164E+03 -.566E+02   0.184E+01 0.404E+01 0.328E+01
   0.120E+02 -.175E+03 -.923E+02   -.991E+01 0.180E+03 0.956E+02   -.206E+01 -.450E+01 -.337E+01
   0.105E+02 -.336E+02 -.164E+03   -.124E+02 0.327E+02 0.169E+03   0.186E+01 0.907E+00 -.519E+01
   -.231E+02 0.621E+02 0.193E+03   0.250E+02 -.612E+02 -.199E+03   -.182E+01 -.863E+00 0.525E+01
   0.997E+02 -.264E+02 -.879E+02   -.102E+03 0.273E+02 0.883E+02   0.206E+01 -.861E+00 -.395E+00
   -.965E+02 0.450E+02 0.844E+02   0.985E+02 -.459E+02 -.847E+02   -.205E+01 0.907E+00 0.348E+00
   -.987E+02 0.536E+02 -.698E+02   0.101E+03 -.534E+02 0.707E+02   -.209E+01 -.166E+00 -.930E+00
   0.110E+03 -.743E+02 0.573E+02   -.112E+03 0.744E+02 -.585E+02   0.200E+01 -.744E-01 0.118E+01
   -.914E+02 -.801E+02 -.770E+01   0.935E+02 0.808E+02 0.720E+01   -.211E+01 -.665E+00 0.514E+00
   0.961E+02 0.981E+02 0.403E+02   -.985E+02 -.989E+02 -.398E+02   0.236E+01 0.811E+00 -.504E+00
   -.382E+02 -.242E+03 0.663E+02   0.415E+02 0.246E+03 -.694E+02   -.330E+01 -.406E+01 0.310E+01
   0.580E+02 0.266E+03 -.564E+02   -.615E+02 -.269E+03 0.596E+02   0.347E+01 0.384E+01 -.320E+01
   -.379E+02 0.173E+03 0.173E+03   0.413E+02 -.177E+03 -.175E+03   -.340E+01 0.471E+01 0.207E+01
   0.413E+02 -.177E+03 -.183E+03   -.446E+02 0.182E+03 0.184E+03   0.327E+01 -.479E+01 -.183E+01
   -.392E+02 0.662E+02 -.234E+03   0.424E+02 -.655E+02 0.239E+03   -.322E+01 -.690E+00 -.507E+01
   0.545E+02 -.494E+02 0.247E+03   -.573E+02 0.487E+02 -.252E+03   0.284E+01 0.718E+00 0.490E+01
   0.260E+02 -.109E+03 0.242E+02   -.254E+02 0.110E+03 -.246E+02   -.605E+00 -.651E+00 0.468E+00
   -.313E+02 0.114E+03 -.266E+02   0.308E+02 -.115E+03 0.271E+02   0.530E+00 0.639E+00 -.461E+00
   0.232E+02 0.745E+02 0.814E+02   -.226E+02 -.753E+02 -.818E+02   -.585E+00 0.747E+00 0.339E+00
   -.282E+02 -.835E+02 -.126E+03   0.279E+02 0.842E+02 0.126E+03   0.301E+00 -.646E+00 -.819E-01
   -.477E+02 -.209E+02 0.127E+03   0.472E+02 0.208E+02 -.128E+03   0.460E+00 0.964E-01 0.781E+00
   0.281E+02 0.320E+02 -.107E+03   -.275E+02 -.319E+02 0.108E+03   -.588E+00 -.920E-01 -.793E+00
   0.791E+01 -.128E+03 0.116E+03   -.974E+01 0.132E+03 -.117E+03   0.183E+01 -.486E+01 0.184E+01
   -.127E+02 0.134E+03 -.120E+03   0.146E+02 -.139E+03 0.122E+03   -.185E+01 0.490E+01 -.177E+01
   0.902E+01 0.157E+03 0.399E+02   -.109E+02 -.161E+03 -.432E+02   0.187E+01 0.407E+01 0.332E+01
   -.130E+02 -.167E+03 -.534E+02   0.148E+02 0.171E+03 0.567E+02   -.185E+01 -.406E+01 -.331E+01
   0.575E+00 -.318E+02 -.155E+03   -.251E+01 0.310E+02 0.160E+03   0.194E+01 0.751E+00 -.502E+01
   -.292E+01 0.388E+02 0.171E+03   0.489E+01 -.379E+02 -.176E+03   -.197E+01 -.984E+00 0.515E+01
   0.975E+02 -.285E+02 -.889E+02   -.995E+02 0.294E+02 0.893E+02   0.201E+01 -.912E+00 -.368E+00
   -.100E+03 0.336E+02 0.865E+02   0.102E+03 -.345E+02 -.869E+02   -.207E+01 0.909E+00 0.365E+00
   -.101E+03 0.489E+02 -.957E+02   0.103E+03 -.487E+02 0.965E+02   -.212E+01 -.218E+00 -.821E+00
   0.930E+02 -.617E+02 0.670E+02   -.952E+02 0.616E+02 -.680E+02   0.216E+01 0.141E+00 0.975E+00
   -.112E+03 -.805E+02 0.251E+01   0.114E+03 0.813E+02 -.317E+01   -.215E+01 -.732E+00 0.676E+00
   0.102E+03 0.888E+02 0.166E+02   -.104E+03 -.895E+02 -.161E+02   0.198E+01 0.731E+00 -.592E+00
   -.410E+02 -.243E+03 0.626E+02   0.444E+02 0.247E+03 -.658E+02   -.337E+01 -.409E+01 0.310E+01
   0.363E+02 0.248E+03 -.634E+02   -.395E+02 -.252E+03 0.666E+02   0.327E+01 0.404E+01 -.315E+01
   -.422E+02 0.173E+03 0.177E+03   0.455E+02 -.177E+03 -.179E+03   -.336E+01 0.476E+01 0.198E+01
   0.264E+02 -.164E+03 -.231E+03   -.296E+02 0.169E+03 0.232E+03   0.323E+01 -.477E+01 -.124E+01
   -.391E+02 0.644E+02 -.242E+03   0.425E+02 -.637E+02 0.247E+03   -.336E+01 -.731E+00 -.508E+01
   0.175E+02 -.580E+02 0.249E+03   -.208E+02 0.574E+02 -.254E+03   0.327E+01 0.616E+00 0.497E+01
   -.299E+02 -.225E+03 0.248E+02   0.451E+02 0.196E+03 -.122E+02   -.152E+02 0.289E+02 -.126E+02
   0.755E+02 0.265E+03 0.107E+02   -.921E+02 -.237E+03 -.238E+02   0.167E+02 -.281E+02 0.131E+02
   -.257E+02 0.138E+03 0.164E+03   0.397E+02 -.114E+03 -.144E+03   -.141E+02 -.244E+02 -.196E+02
   0.428E+02 -.113E+03 -.213E+03   -.590E+02 0.870E+02 0.196E+03   0.163E+02 0.261E+02 0.170E+02
   -.270E+02 0.823E+02 -.200E+03   0.418E+02 -.782E+02 0.169E+03   -.148E+02 -.412E+01 0.310E+02
   0.588E+02 -.139E+03 0.210E+03   -.762E+02 0.140E+03 -.180E+03   0.174E+02 -.107E+01 -.297E+02
   0.969E+02 -.488E+03 -.242E+02   -.134E+03 0.509E+03 0.275E+02   0.375E+02 -.212E+02 -.338E+01
   -.807E+02 0.545E+03 0.471E+02   0.117E+03 -.568E+03 -.508E+02   -.364E+02 0.231E+02 0.369E+01
   0.981E+02 0.215E+03 0.440E+03   -.135E+03 -.222E+03 -.461E+03   0.372E+02 0.749E+01 0.211E+02
   -.842E+02 -.231E+03 -.443E+03   0.122E+03 0.239E+03 0.463E+03   -.375E+02 -.851E+01 -.196E+02
   0.958E+02 0.286E+03 -.400E+03   -.133E+03 -.301E+03 0.417E+03   0.374E+02 0.148E+02 -.166E+02
   -.561E+02 -.166E+03 0.419E+03   0.980E+02 0.175E+03 -.434E+03   -.418E+02 -.927E+01 0.150E+02
   -.467E+02 -.185E+03 0.335E+03   0.614E+02 0.160E+03 -.332E+03   -.147E+02 0.253E+02 -.356E+01
   0.454E+02 0.203E+03 -.334E+03   -.602E+02 -.178E+03 0.331E+03   0.148E+02 -.253E+02 0.349E+01
   -.418E+02 0.374E+03 0.304E+01   0.563E+02 -.357E+03 0.170E+02   -.145E+02 -.163E+02 -.201E+02
   0.101E+03 -.361E+03 -.919E+02   -.116E+03 0.345E+03 0.748E+02   0.147E+02 0.159E+02 0.172E+02
   -.378E+02 -.196E+03 -.326E+03   0.523E+02 0.206E+03 0.302E+03   -.145E+02 -.100E+02 0.234E+02
   0.176E+02 0.286E+03 0.347E+03   -.314E+02 -.300E+03 -.324E+03   0.139E+02 0.140E+02 -.227E+02
   -.320E+02 -.220E+03 0.236E+02   0.468E+02 0.191E+03 -.115E+02   -.148E+02 0.293E+02 -.121E+02
   0.298E+02 0.239E+03 -.578E+01   -.455E+02 -.211E+03 -.731E+01   0.157E+02 -.282E+02 0.131E+02
   -.340E+02 0.123E+03 0.192E+03   0.492E+02 -.974E+02 -.173E+03   -.152E+02 -.254E+02 -.181E+02
   0.560E+02 -.785E+01 -.365E+03   -.753E+02 -.217E+02 0.354E+03   0.193E+02 0.295E+02 0.117E+02
   -.389E+02 0.962E+02 -.204E+03   0.547E+02 -.927E+02 0.172E+03   -.158E+02 -.349E+01 0.315E+02
   -.402E+01 -.907E+02 0.197E+03   -.109E+02 0.885E+02 -.166E+03   0.149E+02 0.228E+01 -.313E+02
   0.889E+02 -.496E+03 -.345E+02   -.126E+03 0.518E+03 0.384E+02   0.370E+02 -.220E+02 -.387E+01
   -.955E+02 0.499E+03 0.246E+02   0.133E+03 -.520E+03 -.279E+02   -.376E+02 0.213E+02 0.329E+01
   0.866E+02 0.219E+03 0.433E+03   -.124E+03 -.227E+03 -.453E+03   0.373E+02 0.831E+01 0.200E+02
   -.118E+03 -.241E+03 -.453E+03   0.156E+03 0.253E+03 0.469E+03   -.379E+02 -.114E+02 -.165E+02
   0.878E+02 0.264E+03 -.416E+03   -.125E+03 -.278E+03 0.433E+03   0.369E+02 0.134E+02 -.170E+02
   -.113E+03 -.260E+03 0.422E+03   0.151E+03 0.273E+03 -.438E+03   -.378E+02 -.133E+02 0.167E+02
   -.399E+02 -.186E+03 0.329E+03   0.543E+02 0.160E+03 -.326E+03   -.144E+02 0.260E+02 -.372E+01
   0.234E+02 0.200E+03 -.348E+03   -.377E+02 -.174E+03 0.346E+03   0.144E+02 -.262E+02 0.289E+01
   -.428E+02 0.372E+03 -.169E+02   0.572E+02 -.356E+03 0.374E+02   -.144E+02 -.164E+02 -.205E+02
   0.283E+02 -.386E+03 0.646E+01   -.429E+02 0.370E+03 -.269E+02   0.146E+02 0.156E+02 0.205E+02
   -.495E+02 -.182E+03 -.316E+03   0.645E+02 0.191E+03 0.292E+03   -.150E+02 -.895E+01 0.246E+02
   0.494E+02 0.200E+03 0.337E+03   -.641E+02 -.210E+03 -.314E+03   0.147E+02 0.985E+01 -.232E+02
   -.940E+02 -.728E+03 0.349E+03   0.761E+02 0.752E+03 -.328E+03   0.179E+02 -.241E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.238E+02 0.163E+02   0.242E-12 0.114E-12 0.625E-12   0.123E+02 -.238E+02 -.163E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.61288      3.35144      1.17902        -0.000772     -0.000093     -0.001838
     -0.25956      4.29829     11.92411         0.001164      0.003551      0.002903
      0.23836      3.21328      3.07204        -0.002379      0.002736      0.000389
      2.23311      4.54621     10.12225         0.000433     -0.011647     -0.000790
     -2.60404      2.72441     10.86613         0.000638      0.007000      0.004419
      4.93489      4.89556      2.27293         0.001320     -0.000309     -0.004365
      9.62534      3.31211      1.19745        -0.000769      0.002306      0.004961
      6.82648      4.28804     11.98364         0.005749      0.004495      0.001125
      7.26646      3.17353      3.11253        -0.004538      0.004313      0.002214
      9.14864      4.42338     10.05598         0.003538     -0.002122      0.000815
      4.47341      2.71020     10.93119         0.005164     -0.000160      0.001987
     11.99848      4.92050      2.26419        -0.004023      0.003042     -0.002149
      0.01137      8.21456      0.40215         0.001265     -0.001716     -0.006879
      2.37659     -0.54006     12.64199         0.001608     -0.002174      0.002530
      2.37175     -0.05807      0.68551        -0.000464      0.004419     -0.001058
      0.01749      7.66387     12.38952         0.000455     -0.004745      0.001959
      0.01688      4.43101      6.30145         0.000409     -0.002471     -0.002345
      2.26054      3.21595      6.87968        -0.000873      0.002461      0.002975
      7.03933      8.18180      0.45461         0.001224      0.001802     -0.002352
      9.40995     -0.59051     12.71896         0.001164     -0.000016      0.005431
      9.41094     -0.10290      0.77814         0.002133      0.004269     -0.002730
      7.02669      7.70190     12.43797         0.000641     -0.002353      0.000898
      7.01921      4.45875      6.34994        -0.002705     -0.000968      0.000072
      9.36548      3.15003      6.84322        -0.000711      0.004087      0.002422
      3.62414      5.93650      8.80089        -0.020657     -0.001574     -0.021424
      1.54786      6.74038      0.67620         0.001902     -0.003102     -0.002791
      0.83733      0.93573     12.35961         0.000139     -0.000156     -0.001226
      6.22244      1.04877      0.40526        -0.001585     -0.002758      0.001685
     -3.87115      6.55725     12.72856         0.000623      0.002395      0.001236
     -1.52996      3.94774      7.70544         0.001276      0.001065     -0.002109
      3.82350      3.66480      5.47177        -0.001430      0.002371      0.000215
      2.91613      6.39847      0.42297        -0.000761     -0.000535     -0.001453
     -0.52346      1.27506     12.63230         0.004371     -0.002625     -0.003535
      0.54537      1.05822      0.81228        -0.003053      0.003360      0.000482
      1.84456      6.53933     12.34275         0.002501     -0.003051      0.002516
     -1.81282      4.01166      5.26105        -0.001118      0.001342     -0.001930
      4.08253      3.64255      7.92220         0.002362     -0.003193      0.000405
      1.05106      7.95998      0.19919        -0.000236     -0.001378     -0.004935
      1.33765     -0.28509     12.84686         0.004484     -0.004067     -0.000869
      1.32755     -0.01642      0.37836        -0.001121     -0.000523     -0.002787
      1.05058      7.62124     12.73282         0.000341     -0.002918      0.001735
     -1.02890      4.14680      6.41267        -0.000546      0.000644      0.002321
      3.30864      3.48954      6.76597        -0.003785     -0.000888      0.001732
      0.61454      5.87118      1.43290        -0.005761      0.003133     -0.002159
      1.76454      1.80087     11.57883         0.009712     -0.005181     -0.001184
      5.28450      2.13046      0.78054        -0.003648     -0.002394     -0.000216
     -2.94741      5.46246     12.36646        -0.005697     -0.001148     -0.001459
      2.90836      3.44022      4.32932        -0.009054      0.001148      0.003106
     -0.59508      4.15597      8.84182         0.008554      0.002027     -0.001420
      8.56901      6.69887      0.72234         0.000804      0.001378     -0.000306
      7.87842      0.89020     12.44797         0.001888     -0.000198      0.003530
     13.26834      1.08663      0.39932        -0.001136     -0.001340     -0.001576
      3.19699      6.49986     12.79888         0.001217     -0.000436      0.002207
      5.45695      4.01122      7.75161        -0.001549     -0.003250      0.001181
     10.91149      3.63543      5.43511        -0.002183      0.001820      0.003061
      9.93522      6.35037      0.47403        -0.001717     -0.000229      0.001501
      6.51615      1.24158     12.70402         0.002793      0.001911      0.001437
      7.58200      1.01497      0.84965        -0.000012     -0.000596     -0.000014
      8.85507      6.59017     12.30997         0.003490     -0.002448     -0.002205
      5.19916      4.02603      5.29978        -0.003570      0.000128      0.000799
     11.18986      3.58887      7.87788         0.001083      0.002040      0.001918
      8.07885      7.92477      0.25374        -0.000115      0.000952     -0.000306
      8.37015     -0.33416     12.91851         0.001585      0.000841      0.002673
      8.37523     -0.06572      0.44313         0.001736      0.000594     -0.000776
      8.07113      7.66239     12.74501        -0.002931      0.003761      0.001100
      5.96996      4.18634      6.45866        -0.001491      0.000193      0.000853
     10.40982      3.43817      6.72919         0.000087      0.002661     -0.002218
      7.63462      5.83275      1.47327        -0.006211      0.003217     -0.000773
      8.80225      1.75790     11.68543         0.005295      0.000108      0.001113
     12.33519      2.16849      0.77584        -0.005671      0.000608     -0.003147
      4.12620      5.38715     12.48801         0.006681      0.000662      0.002961
      9.98315      3.41641      4.30784        -0.003307      0.001502      0.000570
      6.39357      4.21968      8.88154         0.003431      0.000100     -0.000739
      1.06183      4.74027      1.87415         0.000427     -0.001246      0.001946
      1.33623      2.93833     11.11849         0.002227     -0.002910     -0.002481
      5.71266      3.06399      1.57208        -0.002068     -0.002434      0.000286
     -3.41330      4.49328     11.64826         0.000423      0.000179      0.005156
      3.36382      3.64051      3.13435        -0.002517      0.001338     -0.000706
     -1.10316      4.08383     10.03573        -0.000708      0.009806      0.002753
     -0.59164      6.23186      1.63212         0.002605     -0.001409     -0.004878
      2.96115      1.40749     11.38885         0.001406     -0.000575      0.003702
      4.08603      2.13357      0.34654         0.000068     -0.002523      0.000295
     -1.73526      5.48712     12.75972         0.006577      0.001592      0.003319
      1.70897      3.06324      4.53127         0.000523      0.007239      0.002402
      0.62665      4.40099      8.64052        -0.003158     -0.009003     -0.000928
      3.49151      5.24523      0.84092         0.000351     -0.000619      0.001083
     -1.09925      2.42934     12.23366         0.001919     -0.001528     -0.005980
      1.11907      1.99618      1.59995        -0.000945      0.002629     -0.003573
      1.29030      5.57374     11.56444         0.002295     -0.003656      0.004916
     -1.23979      4.25253      4.05804        -0.001809      0.000579      0.000037
      3.50322      3.39406      9.12837        -0.000464     -0.003894      0.001189
      8.07134      4.69271      1.89976        -0.001871     -0.000213      0.000994
      8.34301      2.88080     11.23301         0.002537     -0.003533     -0.003177
     12.78575      3.12309      1.52421        -0.000044      0.002155     -0.002914
      3.64007      4.34198     11.91135         0.000359     -0.003094      0.004524
     10.43551      3.59040      3.10992        -0.001481     -0.000558      0.000117
      5.94109      4.04200     10.08138        -0.000975      0.003367      0.002545
      6.43339      6.20536      1.68446         0.001991      0.000396     -0.004441
     10.00931      1.40084     11.48859         0.002093      0.000198      0.005977
     11.12647      2.14730      0.37284         0.000564     -0.000137     -0.000107
      5.35718      5.48043     12.80841         0.000809      0.002032     -0.002378
      8.77532      3.06627      4.52533        -0.001081      0.002797      0.002035
      7.59932      4.55735      8.66218        -0.001084     -0.004185      0.000494
     10.50498      5.19532      0.88243        -0.000111     -0.000712      0.002027
      5.95302      2.40414     12.31140         0.004159      0.002293      0.000467
      8.14488      1.95230      1.64181        -0.001257      0.000464     -0.000918
      8.28431      5.65491     11.51566         0.000260      0.000126     -0.000640
      5.78464      4.22429      4.10130        -0.002115     -0.001187      0.000455
     10.60497      3.36808      9.08034         0.001722      0.001824     -0.001356
      2.97531      6.08198      9.51600         0.000688     -0.007282     -0.001619
 -----------------------------------------------------------------------------------
    total drift:                                0.013861     -0.001017     -0.001755


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -860.59403958 eV

  energy  without entropy=     -860.59403958  energy(sigma->0) =     -860.59403958
 


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


    POTLOK:  cpu time   14.5088: real time   14.5153


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


 stress matrix after NEB project (eV)
     -1.67250     -1.36400      1.77315
     -1.36400     -2.39457      0.39388
      1.77315      0.39388     -3.41643
  FORCES: max atom, RMS     0.029802    0.005669
  FORCE total and by dimension    0.059461    0.021424
  Stress total and by dimension    5.524729    3.416432
 writing wavefunctions
     LOOP+:  cpu time 1357.6599: real time 1364.8560
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.202   6.182   4.946  11.331
  2        0.208   6.194   4.953  11.355
  3        0.204   6.186   4.948  11.339
  4        0.267   6.287   4.900  11.454
  5        0.206   6.190   4.950  11.346
  6        0.202   6.183   4.946  11.331
  7        0.204   6.188   4.948  11.340
  8        0.205   6.188   4.949  11.342
  9        0.203   6.185   4.947  11.336
 10        0.204   6.186   4.950  11.340
 11        0.207   6.194   4.950  11.351
 12        0.203   6.185   4.948  11.336
 13        0.637   0.048   0.000   0.684
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.684
 17        0.637   0.048   0.000   0.685
 18        0.635   0.048   0.000   0.683
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.684
 23        0.636   0.048   0.000   0.684
 24        0.637   0.048   0.000   0.685
 25        0.619   0.119   0.000   0.738
 26        0.860   1.774   0.000   2.634
 27        0.858   1.769   0.000   2.628
 28        0.858   1.775   0.000   2.634
 29        0.861   1.779   0.000   2.640
 30        0.861   1.773   0.000   2.634
 31        0.860   1.774   0.000   2.634
 32        0.849   1.713   0.000   2.562
 33        0.852   1.723   0.000   2.574
 34        0.850   1.720   0.000   2.570
 35        0.850   1.719   0.000   2.569
 36        0.850   1.718   0.000   2.568
 37        0.848   1.717   0.000   2.565
 38        0.873   1.781   0.000   2.654
 39        0.871   1.774   0.000   2.645
 40        0.873   1.781   0.000   2.654
 41        0.871   1.776   0.000   2.647
 42        0.873   1.780   0.000   2.653
 43        0.873   1.774   0.000   2.647
 44        0.860   1.687   0.000   2.548
 45        0.858   1.680   0.000   2.538
 46        0.860   1.686   0.000   2.546
 47        0.861   1.691   0.000   2.552
 48        0.861   1.689   0.000   2.550
 49        0.862   1.695   0.000   2.557
 50        0.860   1.778   0.000   2.638
 51        0.861   1.779   0.000   2.640
 52        0.860   1.778   0.000   2.639
 53        0.862   1.776   0.000   2.638
 54        0.860   1.772   0.000   2.632
 55        0.860   1.780   0.000   2.640
 56        0.851   1.720   0.000   2.571
 57        0.851   1.723   0.000   2.574
 58        0.851   1.718   0.000   2.570
 59        0.851   1.721   0.000   2.572
 60        0.851   1.716   0.000   2.568
 61        0.851   1.721   0.000   2.571
 62        0.873   1.781   0.000   2.654
 63        0.873   1.781   0.000   2.654
 64        0.874   1.782   0.000   2.656
 65        0.873   1.781   0.000   2.654
 66        0.873   1.779   0.000   2.652
 67        0.873   1.782   0.000   2.655
 68        0.861   1.690   0.000   2.551
 69        0.861   1.689   0.000   2.550
 70        0.861   1.690   0.000   2.551
 71        0.861   1.690   0.000   2.552
 72        0.861   1.690   0.000   2.552
 73        0.861   1.691   0.000   2.551
 74        1.565   3.595   0.000   5.160
 75        1.565   3.580   0.000   5.144
 76        1.564   3.594   0.000   5.158
 77        1.565   3.596   0.000   5.161
 78        1.564   3.595   0.000   5.160
 79        1.565   3.596   0.000   5.161
 80        1.570   3.568   0.000   5.138
 81        1.570   3.576   0.000   5.146
 82        1.570   3.568   0.000   5.138
 83        1.570   3.572   0.000   5.142
 84        1.571   3.570   0.000   5.141
 85        1.575   3.561   0.000   5.137
 86        1.547   3.568   0.000   5.115
 87        1.548   3.579   0.000   5.127
 88        1.548   3.572   0.000   5.120
 89        1.548   3.574   0.000   5.122
 90        1.548   3.571   0.000   5.119
 91        1.551   3.556   0.000   5.107
 92        1.565   3.596   0.000   5.161
 93        1.565   3.595   0.000   5.160
 94        1.565   3.598   0.000   5.162
 95        1.568   3.592   0.000   5.159
 96        1.566   3.596   0.000   5.161
 97        1.565   3.597   0.000   5.162
 98        1.570   3.570   0.000   5.139
 99        1.570   3.570   0.000   5.140
100        1.570   3.572   0.000   5.141
101        1.570   3.572   0.000   5.142
102        1.569   3.572   0.000   5.141
103        1.570   3.572   0.000   5.142
104        1.549   3.574   0.000   5.123
105        1.549   3.575   0.000   5.124
106        1.549   3.573   0.000   5.122
107        1.548   3.573   0.000   5.121
108        1.548   3.571   0.000   5.119
109        1.548   3.572   0.000   5.120
110        1.571   3.506   0.000   5.077
------------------------------------------------
tot      109.881 290.934  59.335 460.149
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.325  -4.387
  2       -0.028  -0.037  -4.312  -4.376
  3        0.029   0.033   4.318   4.380
  4        0.025   0.024   3.544   3.593
  5        0.029   0.034   4.312   4.376
  6        0.029   0.033   4.322   4.384
  7        0.029   0.034   4.318   4.381
  8        0.029   0.034   4.315   4.379
  9       -0.029  -0.033  -4.323  -4.385
 10       -0.029  -0.034  -4.316  -4.379
 11       -0.028  -0.036  -4.306  -4.370
 12       -0.029  -0.034  -4.322  -4.385
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.008   0.001   0.000   0.009
 26        0.000   0.002   0.000   0.002
 27       -0.001  -0.001   0.000  -0.001
 28        0.001   0.007   0.000   0.007
 29        0.001   0.007   0.000   0.008
 30       -0.000  -0.004   0.000  -0.004
 31       -0.001  -0.006   0.000  -0.006
 32        0.000   0.001   0.000   0.001
 33        0.000   0.000   0.000   0.001
 34        0.000   0.004   0.000   0.004
 35       -0.000   0.003   0.000   0.003
 36       -0.000  -0.004   0.000  -0.004
 37       -0.000  -0.003   0.000  -0.003
 38       -0.000   0.000   0.000  -0.000
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.005   0.000  -0.005
 41       -0.000  -0.007   0.000  -0.008
 42        0.000   0.004   0.000   0.004
 43        0.000   0.002   0.000   0.002
 44       -0.002  -0.009   0.000  -0.011
 45       -0.002  -0.014   0.000  -0.016
 46       -0.002  -0.009   0.000  -0.011
 47       -0.002  -0.010   0.000  -0.012
 48        0.002   0.009   0.000   0.011
 49        0.001   0.005   0.000   0.006
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.002   0.000  -0.002
 52       -0.001  -0.007   0.000  -0.007
 53       -0.001  -0.008   0.000  -0.009
 54        0.001   0.004   0.000   0.005
 55        0.001   0.006   0.000   0.006
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.006   0.000  -0.006
 59       -0.000  -0.004   0.000  -0.004
 60       -0.000   0.000   0.000  -0.000
 61       -0.000   0.004   0.000   0.004
 62        0.000  -0.000   0.000  -0.000
 63        0.000  -0.000   0.000   0.000
 64        0.000   0.004   0.000   0.005
 65        0.000   0.005   0.000   0.005
 66       -0.000  -0.005   0.000  -0.005
 67       -0.000  -0.005   0.000  -0.005
 68        0.002   0.010   0.000   0.012
 69        0.002   0.011   0.000   0.013
 70        0.002   0.010   0.000   0.012
 71        0.001   0.011   0.000   0.012
 72       -0.002  -0.009   0.000  -0.011
 73       -0.002  -0.012   0.000  -0.015
 74        0.000   0.012   0.000   0.012
 75       -0.006  -0.028   0.000  -0.034
 76        0.000   0.012   0.000   0.012
 77        0.000   0.013   0.000   0.013
 78       -0.000  -0.010   0.000  -0.011
 79       -0.000  -0.020   0.000  -0.020
 80       -0.003  -0.023   0.000  -0.026
 81       -0.003  -0.023   0.000  -0.026
 82       -0.003  -0.021   0.000  -0.024
 83       -0.003  -0.023   0.000  -0.027
 84        0.003   0.021   0.000   0.024
 85        0.006   0.042   0.000   0.048
 86       -0.001   0.001   0.000   0.000
 87       -0.001  -0.003   0.000  -0.004
 88        0.001   0.001   0.000   0.002
 89       -0.002  -0.013   0.000  -0.015
 90       -0.001  -0.001   0.000  -0.002
 91       -0.003  -0.013   0.000  -0.016
 92       -0.000  -0.012   0.000  -0.012
 93       -0.000  -0.014   0.000  -0.014
 94       -0.000  -0.013   0.000  -0.013
 95        0.000  -0.012   0.000  -0.012
 96        0.000   0.014   0.000   0.014
 97        0.000   0.012   0.000   0.013
 98        0.003   0.023   0.000   0.026
 99        0.003   0.023   0.000   0.026
100        0.003   0.022   0.000   0.026
101        0.003   0.025   0.000   0.029
102       -0.003  -0.023   0.000  -0.026
103       -0.004  -0.024   0.000  -0.028
104        0.001  -0.000   0.000   0.001
105        0.001  -0.003   0.000  -0.002
106       -0.001  -0.004   0.000  -0.006
107       -0.001  -0.000   0.000  -0.002
108        0.001  -0.001   0.000   0.000
109        0.001  -0.000   0.000   0.001
110        0.003   0.030   0.000   0.033
------------------------------------------------
tot       -0.002  -0.071  -0.773  -0.847
 

 total amount of memory used by VASP on root node   204247. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30845. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     103488. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1529.487
                            User time (sec):     1526.203
                          System time (sec):        3.283
                         Elapsed time (sec):     1539.017
  
                   Maximum memory used (kb):      407560.
                   Average memory used (kb):           0.
  
                          Minor page faults:       207237
                          Major page faults:            8
                 Voluntary context switches:         7211
