 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.04  00:51:41
 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  0.244  0.265  0.090-  87 2.06  81 2.08  77 2.11  85 2.12  73 2.19   6 3.00   3 3.03
   2  0.258  0.736  0.910-  88 2.04  86 2.07  82 2.08  78 2.10  74 2.20   5 3.05   4 3.14
   3  0.111  0.327  0.234-  89 2.06  83 2.07  87 2.10  73 2.11  93 2.18  12 3.00   1 3.03
   4  0.394  0.684  0.758- 109 1.63  84 1.97  90 2.02  88 2.02  74 2.23  94 2.25  11 3.12   2 3.14

   5  0.052  0.592  0.828-  86 2.04  98 2.07 108 2.09  76 2.09  78 2.25  10 3.02   2 3.05
   6  0.447  0.408  0.174-  85 2.06  97 2.07  75 2.11 107 2.11  77 2.18   1 3.00   9 3.03
   7  0.743  0.264  0.092- 105 2.06  99 2.07 103 2.10  95 2.11  91 2.19   9 3.02  12 3.05
   8  0.757  0.736  0.909- 106 2.06 100 2.07  96 2.10 104 2.10  92 2.20  10 3.02  11 3.04
   9  0.611  0.326  0.237- 107 2.06 101 2.09  91 2.10 105 2.11  75 2.21   7 3.02   6 3.03
  10  0.888  0.672  0.764- 108 2.07 102 2.09  92 2.10 106 2.10  76 2.21   5 3.02   8 3.02
  11  0.551  0.591  0.827-  80 2.05 104 2.07  94 2.08  90 2.14  96 2.15   8 3.04   4 3.12
  12  0.949  0.410  0.173- 103 2.06  79 2.08  93 2.10  89 2.11  95 2.21   3 3.00   7 3.05
  13  0.098  0.555  0.032-  37 1.09
  14  0.404  0.447  0.964-  38 1.09
  15  0.181  0.022  0.054-  39 1.09
  16  0.318  0.976  0.941-  40 1.09
  17  0.173  0.530  0.479-  41 1.09
  18  0.326  0.469  0.521-  42 1.09
  19  0.596  0.554  0.033-  61 1.09
  20  0.903  0.445  0.967-  62 1.09
  21  0.679  0.019  0.051-  63 1.09
  22  0.819  0.979  0.946-  64 1.09
  23  0.667  0.534  0.482-  65 1.09
  24  0.834  0.469  0.523-  66 1.09
  25  0.196  0.469  0.053-  37 1.40  31 1.43  43 1.48
  26  0.305  0.532  0.942-  38 1.40  32 1.43  44 1.49
  27  0.460  0.084  0.029-  40 1.41  57 1.43  45 1.48
  28  0.039  0.914  0.968-  39 1.40  58 1.43  46 1.48
  29  0.086  0.553  0.588-  41 1.40  60 1.44  48 1.48
  30  0.416  0.446  0.415-  42 1.40  59 1.43  47 1.48
  31  0.285  0.438  0.034-  85 1.35  38 1.40  25 1.43
  32  0.217  0.564  0.962-  86 1.35  37 1.40  26 1.43
  33  0.066  0.100  0.063-  87 1.35  39 1.40  51 1.43
  34  0.434  0.898  0.932-  88 1.36  40 1.40  52 1.43
  35  0.019  0.465  0.402-  89 1.35  41 1.40  54 1.43
  36  0.479  0.539  0.601-  90 1.36  42 1.40  53 1.43
  37  0.165  0.531  0.017-  13 1.09  32 1.40  25 1.40
  38  0.337  0.471  0.979-  14 1.09  31 1.40  26 1.40
  39  0.101  0.013  0.030-  15 1.09  33 1.40  28 1.40
  40  0.398  0.985  0.965-  16 1.09  34 1.40  27 1.41
  41  0.098  0.517  0.489-  17 1.09  35 1.40  29 1.40
  42  0.401  0.484  0.513-  18 1.09  36 1.40  30 1.40
  43  0.135  0.441  0.110-  79 1.28  73 1.29  25 1.48
  44  0.365  0.560  0.883-  80 1.28  74 1.29  26 1.49
  45  0.413  0.170  0.059-  81 1.27  75 1.30  27 1.48
  46  0.086  0.828  0.941-  82 1.27  76 1.29  28 1.48
  47  0.327  0.388  0.328-  83 1.27  77 1.29  30 1.48
  48  0.175  0.610  0.675-  78 1.28  84 1.29  29 1.48
  49  0.695  0.468  0.055-  61 1.40  55 1.43  67 1.48
  50  0.804  0.531  0.946-  62 1.40  56 1.43  68 1.48
  51  0.961  0.086  0.031-  64 1.40  33 1.43  69 1.48
  52  0.538  0.912  0.965-  63 1.40  34 1.43  70 1.48
  53  0.578  0.557  0.588-  65 1.40  36 1.43  72 1.48
  54  0.921  0.447  0.415-  66 1.40  35 1.43  71 1.48
  55  0.783  0.436  0.037- 103 1.35  62 1.40  49 1.43
  56  0.716  0.563  0.965- 104 1.35  61 1.40  50 1.43
  57  0.564  0.098  0.061- 105 1.35  63 1.40  27 1.43
  58  0.934  0.900  0.937- 106 1.35  64 1.40  28 1.43
  59  0.514  0.464  0.402- 107 1.35  65 1.40  30 1.43
  60  0.988  0.537  0.601- 108 1.35  66 1.40  29 1.44
  61  0.664  0.530  0.019-  19 1.09  56 1.40  49 1.40
  62  0.835  0.469  0.982-  20 1.09  55 1.40  50 1.40
  63  0.600  0.010  0.027-  21 1.09  52 1.40  57 1.40
  64  0.899  0.988  0.970-  22 1.09  58 1.40  51 1.40
  65  0.592  0.519  0.490-  23 1.09  59 1.40  53 1.40
  66  0.909  0.483  0.514-  24 1.09  60 1.40  54 1.40
  67  0.633  0.439  0.112-  97 1.27  91 1.29  49 1.48
  68  0.865  0.559  0.889-  98 1.28  92 1.29  50 1.48
  69  0.914  0.172  0.060-  99 1.27  93 1.29  51 1.48
  70  0.585  0.826  0.940- 100 1.28  94 1.29  52 1.48
  71  0.830  0.390  0.330- 101 1.28  95 1.29  54 1.48
  72  0.668  0.613  0.674- 102 1.27  96 1.29  53 1.48
  73  0.163  0.382  0.143-  43 1.29   3 2.11   1 2.19
  74  0.339  0.618  0.849-  44 1.29   2 2.20   4 2.23
  75  0.469  0.261  0.119-  45 1.30   6 2.11   9 2.21
  76  0.029  0.737  0.884-  46 1.29   5 2.09  10 2.21
  77  0.338  0.356  0.237-  47 1.29   1 2.11   6 2.18
  78  0.161  0.653  0.765-  48 1.28   2 2.10   5 2.25
  79  0.057  0.472  0.126-  43 1.28  12 2.08
  80  0.442  0.526  0.867-  44 1.28  11 2.05
  81  0.320  0.154  0.026-  45 1.27   1 2.08
  82  0.179  0.845  0.972-  46 1.27   2 2.08
  83  0.241  0.371  0.343-  47 1.27   3 2.07
  84  0.263  0.615  0.660-  48 1.29   4 1.97
  85  0.321  0.378  0.066-  31 1.35   6 2.06   1 2.12
  86  0.181  0.625  0.931-  32 1.35   5 2.04   2 2.07
  87  0.132  0.191  0.122-  33 1.35   1 2.06   3 2.10
  88  0.368  0.805  0.873-  34 1.36   4 2.02   2 2.04
  89  0.038  0.435  0.310-  35 1.35   3 2.06  12 2.11
  90  0.456  0.567  0.691-  36 1.36   4 2.02  11 2.14
  91  0.661  0.381  0.145-  67 1.29   9 2.10   7 2.19
  92  0.837  0.616  0.854-  68 1.29  10 2.10   8 2.20
  93  0.971  0.263  0.117-  69 1.29  12 2.10   3 2.18
  94  0.527  0.735  0.889-  70 1.29  11 2.08   4 2.25
  95  0.841  0.355  0.238-  71 1.29   7 2.11  12 2.21
  96  0.657  0.645  0.765-  72 1.29   8 2.10  11 2.15
  97  0.556  0.471  0.128-  67 1.27   6 2.07
  98  0.943  0.528  0.874-  68 1.28   5 2.07
  99  0.820  0.155  0.029-  69 1.27   7 2.07
 100  0.678  0.843  0.970-  70 1.28   8 2.07
 101  0.745  0.375  0.346-  71 1.28   9 2.09
 102  0.753  0.628  0.658-  72 1.27  10 2.09
 103  0.819  0.376  0.068-  55 1.35  12 2.06   7 2.10
 104  0.680  0.624  0.934-  56 1.35  11 2.07   8 2.10
 105  0.630  0.189  0.123-  57 1.35   7 2.06   9 2.11
 106  0.868  0.809  0.876-  58 1.35   8 2.06  10 2.10
 107  0.535  0.431  0.311-  59 1.35   9 2.06   6 2.11
 108  0.966  0.568  0.692-  60 1.35  10 2.07   5 2.09
 109  0.452  0.750  0.716-   4 1.63
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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 =    109
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  12  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 =     582.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.71E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.86       174.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.967637  1.828570 12.739436  0.936322
  Thomas-Fermi vector in A             =   2.097540
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.24385096  0.26486979  0.08954042
   0.25835949  0.73624400  0.91010039
   0.11075505  0.32717662  0.23393501
   0.39429337  0.68395458  0.75797621
   0.05183869  0.59226522  0.82844915
   0.44726394  0.40787228  0.17374362
   0.74290406  0.26418086  0.09236065
   0.75694600  0.73562228  0.90921047
   0.61112946  0.32575560  0.23663592
   0.88803807  0.67238653  0.76398144
   0.55148230  0.59086073  0.82689350
   0.94880081  0.40975388  0.17318885
   0.09768883  0.55521521  0.03157876
   0.40400423  0.44708097  0.96401068
   0.18056032  0.02154156  0.05375830
   0.31842283  0.97576250  0.94076339
   0.17325665  0.53039481  0.47920411
   0.32621141  0.46870121  0.52082959
   0.59597494  0.55382881  0.03341940
   0.90258553  0.44504458  0.96735908
   0.67929662  0.01927338  0.05136441
   0.81937570  0.97860937  0.94576091
   0.66731095  0.53355629  0.48233744
   0.83367912  0.46919302  0.52337395
   0.19649667  0.46942732  0.05297098
   0.30488892  0.53247748  0.94205913
   0.45960310  0.08363733  0.02861491
   0.03898445  0.91414564  0.96848458
   0.08625643  0.55292653  0.58778086
   0.41554564  0.44628337  0.41461633
   0.28535504  0.43795009  0.03419456
   0.21664468  0.56401643  0.96188202
   0.06573230  0.09980740  0.06272283
   0.43388118  0.89797292  0.93201849
   0.01875672  0.46468167  0.40173495
   0.47930524  0.53864674  0.60107338
   0.16516706  0.53136793  0.01655733
   0.33656905  0.47090471  0.97911799
   0.10111704  0.01254969  0.03006948
   0.39782795  0.98478312  0.96486260
   0.09849339  0.51669083  0.48895369
   0.40141595  0.48376581  0.51273750
   0.13516743  0.44061668  0.11011339
   0.36511269  0.56020640  0.88256387
   0.41284103  0.16971460  0.05859015
   0.08587584  0.82840885  0.94062052
   0.32662440  0.38821488  0.32808765
   0.17513869  0.60959902  0.67543049
   0.69452856  0.46786999  0.05501072
   0.80420137  0.53125440  0.94611202
   0.96098638  0.08615569  0.03124210
   0.53821832  0.91194955  0.96475240
   0.57775267  0.55679142  0.58834019
   0.92073067  0.44676428  0.41524026
   0.78331950  0.43611512  0.03667280
   0.71570040  0.56349385  0.96482840
   0.56420438  0.09752548  0.06109803
   0.93430736  0.90045500  0.93654940
   0.51383784  0.46411934  0.40200930
   0.98771520  0.53654134  0.60110530
   0.66354389  0.53004845  0.01873462
   0.83516803  0.46902654  0.98233796
   0.59992716  0.01023962  0.02711778
   0.89882991  0.98765706  0.96950217
   0.59187849  0.51928893  0.49028818
   0.90852210  0.48317053  0.51386757
   0.63346426  0.43940048  0.11241836
   0.86513465  0.55944740  0.88853946
   0.91396901  0.17184124  0.05989500
   0.58470787  0.82603037  0.93966753
   0.83026615  0.38955119  0.32956350
   0.66802988  0.61297575  0.67383989
   0.16266829  0.38246500  0.14309505
   0.33919094  0.61810049  0.84857830
   0.46929140  0.26072409  0.11860599
   0.02861034  0.73746159  0.88427759
   0.33826488  0.35643459  0.23722261
   0.16076959  0.65262389  0.76468973
   0.05741890  0.47206317  0.12561437
   0.44158644  0.52598226  0.86749683
   0.31955118  0.15405442  0.02631754
   0.17941058  0.84465156  0.97154268
   0.24119369  0.37082839  0.34334392
   0.26268545  0.61483091  0.66047517
   0.32145645  0.37771985  0.06554229
   0.18059504  0.62461394  0.93104802
   0.13181205  0.19130258  0.12226749
   0.36811998  0.80520018  0.87322088
   0.03826052  0.43492758  0.31005675
   0.45631154  0.56713390  0.69142772
   0.66086264  0.38112905  0.14532630
   0.83697703  0.61648702  0.85432134
   0.97070540  0.26306816  0.11697662
   0.52715661  0.73537175  0.88855390
   0.84097908  0.35538671  0.23826072
   0.65711244  0.64504456  0.76484248
   0.55612512  0.47144562  0.12838520
   0.94313266  0.52826455  0.87367533
   0.82036840  0.15549897  0.02928975
   0.67844666  0.84296368  0.97047721
   0.74495522  0.37469679  0.34611170
   0.75344893  0.62773682  0.65766711
   0.81944272  0.37612322  0.06821964
   0.68027764  0.62428009  0.93429306
   0.63015181  0.18888902  0.12281770
   0.86834280  0.80880708  0.87623565
   0.53521313  0.43119358  0.31089955
   0.96623348  0.56806472  0.69217249
   0.45229544  0.75002821  0.71569336
 
 position of ions in cartesian coordinates  (Angst):
   2.60479000  3.34540000  1.17822000
  -0.22594000  4.27711000 11.97558000
   0.24332000  3.19565000  3.07824000
   2.17020000  4.63781000  9.97385000
  -2.60678000  2.70908000 10.90117000
   4.93812000  4.87921000  2.28621000
   9.63318000  3.31351000  1.21533000
   6.80444000  4.27442000 11.96387000
   7.29233000  3.15354000  3.11378000
   9.14181000  4.41639000 10.05287000
   4.44190000  2.69955000 10.88070000
  12.00342000  4.91202000  2.27891000
  -0.00002000  8.19826000  0.41553000
   2.37833000 -0.52701000 12.68496000
   2.36779000 -0.08091000  0.70738000
  -0.01345000  7.68440000 12.37906000
   0.07074000  4.42131000  6.30562000
   2.27327000  3.16755000  6.85335000
   7.02150000  8.16321000  0.43975000
   9.40199000 -0.58339000 12.72902000
   9.40768000 -0.09720000  0.67588000
   7.02830000  7.68971000 12.44482000
   7.01891000  4.44556000  6.34685000
   9.41813000  3.15570000  6.88683000
   1.54349000  6.73199000  0.69702000
   0.83272000  0.93756000 12.39611000
   6.21392000  1.05378000  0.37653000
  -3.87234000  6.53741000 12.74383000
  -1.46355000  3.93910000  7.73433000
   3.83463000  3.63354000  5.45574000
   2.91381000  6.39621000  0.44995000
  -0.53155000  1.26633000 12.65695000
   0.54477000  1.04048000  0.82534000
   1.81682000  6.56858000 12.26399000
  -1.77039000  4.01099000  5.28624000
   4.07813000  3.62112000  7.90924000
   1.04225000  7.94992000  0.21787000
   1.33652000 -0.27968000 12.88375000
   1.32495000 -0.03765000  0.39567000
   1.02782000  7.63846000 12.69617000
  -0.97371000  4.13899000  6.43391000
   3.31685000  3.45796000  6.74687000
   0.61238000  5.86013000  1.44893000
   1.75632000  1.81085000 11.61324000
   5.28246000  2.13431000  0.77096000
  -2.94482000  5.44602000 12.37718000
   2.92110000  3.40821000  4.31715000
  -0.54993000  4.13470000  8.88767000
   8.56136000  6.69283000  0.72386000
   7.86312000  0.88819000 12.44944000
  13.26808000  1.07210000  0.41110000
   3.17754000  6.53238000 12.69472000
   5.45297000  3.99359000  7.74169000
  10.95186000  3.63611000  5.46395000
   9.93035000  6.34950000  0.48256000
   6.49619000  1.23601000 12.69572000
   7.57916000  1.01814000  0.80396000
   8.85310000  6.57189000 12.32361000
   5.20771000  4.00036000  5.28985000
  11.24827000  3.58888000  7.90966000
   8.06410000  7.91333000  0.24652000
   8.36036000 -0.33268000 12.92612000
   8.36729000 -0.05034000  0.35683000
   8.07104000  7.64690000 12.75722000
   5.97058000  4.16834000  6.45147000
  10.46249000  3.44033000  6.76174000
   7.63256000  5.82414000  1.47926000
   8.79111000  1.75393000 11.69187000
  12.33705000  2.15672000  0.78813000
   4.09329000  5.41711000 12.36464000
  10.01257000  3.41731000  4.33657000
   6.39245000  4.19810000  8.86674000
   1.05884000  4.72585000  1.88292000
   1.33508000  2.94884000 11.16604000
   5.72342000  3.06164000  1.56068000
  -3.40605000  4.49174000 11.63579000
   3.37336000  3.61534000  3.12150000
  -1.06325000  4.11066000 10.06219000
  -0.59359000  6.22032000  1.65290000
   2.94982000  1.40515000 11.41498000
   4.08030000  2.14142000  0.34630000
  -1.73740000  5.45802000 12.78407000
   1.72200000  3.02810000  4.51790000
   0.70680000  4.32780000  8.69088000
   3.49020000  5.24275000  0.86244000
  -1.10928000  2.42147000 12.25122000
   1.12141000  1.97877000  1.60886000
   1.24591000  5.60520000 11.49030000
  -1.21015000  4.25509000  4.07989000
   3.47479000  3.36782000  9.09817000
   8.07803000  4.68860000  1.91228000
   8.34091000  2.88070000 11.24161000
  12.78843000  3.10964000  1.53924000
   3.61506000  4.42750000 11.69206000
  10.45838000  3.59153000  3.13516000
   5.94938000  3.99431000 10.06420000
   6.42986000  6.18989000  1.68936000
   9.99848000  1.39291000 11.49628000
  11.12819000  2.14080000  0.38541000
   5.30223000  5.44046000 12.77005000
   8.80618000  3.06587000  4.55432000
   7.59970000  4.54527000  8.65393000
  10.50602000  5.19815000  0.89767000
   5.92615000  2.39175000 12.29392000
   8.14913000  1.93791000  1.61610000
   8.28025000  5.63712000 11.52997000
   5.80043000  4.19194000  4.09098000
  10.65744000  3.37631000  9.10797000
   2.93206000  5.96313000  9.41747000
 


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


 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   204126. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30724. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     103488. kBytes
 
     INWAV:  cpu time   13.2717: real time   13.3322
 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         1091 (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    0.0054: real time    0.0053


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


    POTLOK:  cpu time    0.4756: real time    0.4760
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   17.3247: real time   17.3579
    CORREC:  cpu time    5.6952: real time    5.6991
    CHARGE:  cpu time    1.2782: real time    1.2793
    --------------------------------------------
      LOOP:  cpu time   24.8404: real time   24.8790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8467601E+03  (-0.8786216E-06)
 number of electron     582.0000018 magnetization      -2.0000007
 augmentation part      117.0616782 magnetization      -1.1895317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       616.39144916
  Ewald energy   TEWEN  =     34064.17967521
  -Hartree energ DENC   =    -76264.41807309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2578.34378906
  PAW double counting   =     60798.44714308   -61554.35751832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8598.71003156
  atomic energy  EATOM  =     47513.36349583
  ---------------------------------------------------
  free energy    TOTEN  =      -846.76007064 eV

  energy without entropy =     -846.76007064  energy(sigma->0) =     -846.76007064


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




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


    POTLOK:  cpu time    0.4475: real time    0.4477
    SETDIJ:  cpu time    0.0232: real time    0.0233
    TRIAL :  cpu time   17.0383: real time   17.1180
    CORREC:  cpu time    5.7408: real time    5.7610
    CHARGE:  cpu time    1.2816: real time    1.2859
    --------------------------------------------
      LOOP:  cpu time   24.5323: real time   24.6369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8759089E-06  (-0.5490258E-06)
 number of electron     582.0000018 magnetization      -2.0000007
 augmentation part      117.0616819 magnetization      -1.1895300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       616.39144916
  Ewald energy   TEWEN  =     34064.17967521
  -Hartree energ DENC   =    -76264.40815735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2578.34357785
  PAW double counting   =     60798.43573312   -61554.34589070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8598.71995463
  atomic energy  EATOM  =     47513.36349583
  ---------------------------------------------------
  free energy    TOTEN  =      -846.76007151 eV

  energy without entropy =     -846.76007151  energy(sigma->0) =     -846.76007151


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


  average scaling for gradient   1.0337


 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 -75.9645       2 -75.9253       3 -75.9467       4 -77.3171       5 -75.9951
       6 -76.0209       7 -75.9773       8 -75.9555       9 -76.0071      10 -75.9958
      11 -75.8985      12 -75.9687      13 -39.3188      14 -39.2687      15 -39.2927
      16 -39.3221      17 -39.3699      18 -39.2590      19 -39.3098      20 -39.3098
      21 -39.2974      22 -39.2737      23 -39.3023      24 -39.3571      25 -56.5689
      26 -56.5817      27 -56.5803      28 -56.5627      29 -56.7022      30 -56.5661
      31 -57.5630      32 -57.5547      33 -57.5484      34 -57.5687      35 -57.6099
      36 -57.5220      37 -56.1107      38 -56.0990      39 -56.0921      40 -56.1524
      41 -56.1847      42 -56.1170      43 -59.2742      44 -59.2106      45 -59.2699
      46 -59.2586      47 -59.2828      48 -59.4559      49 -56.5912      50 -56.5728
      51 -56.5645      52 -56.5725      53 -56.6022      54 -56.6212      55 -57.5609
      56 -57.5499      57 -57.5906      58 -57.5460      59 -57.6041      60 -57.6318
      61 -56.1095      62 -56.1083      63 -56.1114      64 -56.0909      65 -56.1139
      66 -56.1558      67 -59.3038      68 -59.2849      69 -59.2731      70 -59.2017
      71 -59.2966      72 -59.2942      73 -78.2066      74 -78.0499      75 -78.1830
      76 -78.1875      77 -78.2310      78 -78.2944      79 -77.8602      80 -77.7929
      81 -77.8625      82 -77.8489      83 -77.8770      84 -78.3313      85 -77.6716
      86 -77.8026      87 -77.6796      88 -77.9822      89 -77.7134      90 -77.7952
      91 -78.2454      92 -78.2262      93 -78.2170      94 -78.0972      95 -78.2095
      96 -78.2640      97 -77.8990      98 -77.8847      99 -77.8673     100 -77.8330
     101 -77.8751     102 -77.8802     103 -77.7058     104 -77.6447     105 -77.7227
     106 -77.6970     107 -77.7367     108 -77.7794     109 -76.7378
 
 
 
 E-fermi :  -1.4679     XC(G=0):  -4.6121     alpha+bet : -3.6848


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1345      1.00000
      2     -51.8742      1.00000
      3     -51.8283      1.00000
      4     -51.7612      1.00000
      5     -51.7312      1.00000
      6     -51.7233      1.00000
      7     -51.6984      1.00000
      8     -51.6986      1.00000
      9     -51.5822      1.00000
     10     -51.5548      1.00000
     11     -51.5396      1.00000
     12     -51.5132      1.00000
     13     -51.5088      1.00000
     14     -51.5090      1.00000
     15     -51.4891      1.00000
     16     -51.4692      1.00000
     17     -51.4444      1.00000
     18     -51.4355      1.00000
     19     -47.0220      1.00000
     20     -47.0111      1.00000
     21     -46.9883      1.00000
     22     -46.9867      1.00000
     23     -46.9512      1.00000
     24     -46.9065      1.00000
     25     -46.8408      1.00000
     26     -46.8295      1.00000
     27     -46.8023      1.00000
     28     -46.7985      1.00000
     29     -46.7602      1.00000
     30     -46.7591      1.00000
     31     -46.7533      1.00000
     32     -46.7303      1.00000
     33     -46.7297      1.00000
     34     -46.7214      1.00000
     35     -46.7021      1.00000
     36     -46.6763      1.00000
     37     -24.7156      1.00000
     38     -24.5857      1.00000
     39     -24.5700      1.00000
     40     -24.5561      1.00000
     41     -24.5193      1.00000
     42     -24.5091      1.00000
     43     -24.4738      1.00000
     44     -24.4592      1.00000
     45     -24.4572      1.00000
     46     -24.4518      1.00000
     47     -24.4458      1.00000
     48     -24.3214      1.00000
     49     -22.7345      1.00000
     50     -22.7215      1.00000
     51     -22.6597      1.00000
     52     -22.6495      1.00000
     53     -22.6398      1.00000
     54     -22.6270      1.00000
     55     -22.6048      1.00000
     56     -22.5896      1.00000
     57     -22.5687      1.00000
     58     -22.5593      1.00000
     59     -22.5388      1.00000
     60     -22.5265      1.00000
     61     -22.3248      1.00000
     62     -22.1515      1.00000
     63     -22.1408      1.00000
     64     -22.1301      1.00000
     65     -22.1245      1.00000
     66     -22.1192      1.00000
     67     -22.1029      1.00000
     68     -22.0919      1.00000
     69     -22.0868      1.00000
     70     -22.0736      1.00000
     71     -22.0628      1.00000
     72     -21.9806      1.00000
     73     -19.0236      1.00000
     74     -18.4039      1.00000
     75     -18.3821      1.00000
     76     -18.3700      1.00000
     77     -18.3643      1.00000
     78     -18.3537      1.00000
     79     -18.3423      1.00000
     80     -16.5801      1.00000
     81     -16.5422      1.00000
     82     -16.5263      1.00000
     83     -16.5174      1.00000
     84     -16.5059      1.00000
     85     -16.4846      1.00000
     86     -15.1720      1.00000
     87     -15.1543      1.00000
     88     -15.1271      1.00000
     89     -15.1192      1.00000
     90     -15.0867      1.00000
     91     -15.0776      1.00000
     92     -14.0267      1.00000
     93     -13.9852      1.00000
     94     -13.9647      1.00000
     95     -13.9586      1.00000
     96     -13.9335      1.00000
     97     -13.8930      1.00000
     98     -12.2847      1.00000
     99     -12.2425      1.00000
    100     -12.2091      1.00000
    101     -12.2041      1.00000
    102     -12.1895      1.00000
    103     -12.1750      1.00000
    104     -11.9620      1.00000
    105     -11.9144      1.00000
    106     -11.8992      1.00000
    107     -11.8699      1.00000
    108     -11.8231      1.00000
    109     -11.7848      1.00000
    110     -11.3986      1.00000
    111     -11.2880      1.00000
    112     -11.2255      1.00000
    113     -11.1908      1.00000
    114     -11.0387      1.00000
    115     -10.9799      1.00000
    116     -10.4723      1.00000
    117     -10.4181      1.00000
    118     -10.4021      1.00000
    119     -10.3581      1.00000
    120     -10.2820      1.00000
    121     -10.2604      1.00000
    122     -10.1782      1.00000
    123     -10.1399      1.00000
    124     -10.0633      1.00000
    125     -10.0168      1.00000
    126      -9.9929      1.00000
    127      -9.9417      1.00000
    128      -9.8491      1.00000
    129      -9.7624      1.00000
    130      -9.7381      1.00000
    131      -9.7108      1.00000
    132      -9.6785      1.00000
    133      -9.6237      1.00000
    134      -9.4837      1.00000
    135      -9.4063      1.00000
    136      -9.3730      1.00000
    137      -9.3561      1.00000
    138      -9.3170      1.00000
    139      -9.2569      1.00000
    140      -9.1163      1.00000
    141      -9.1011      1.00000
    142      -9.0782      1.00000
    143      -9.0503      1.00000
    144      -9.0292      1.00000
    145      -8.9842      1.00000
    146      -8.8995      1.00000
    147      -8.8355      1.00000
    148      -8.7956      1.00000
    149      -8.7803      1.00000
    150      -8.7548      1.00000
    151      -8.7332      1.00000
    152      -8.6902      1.00000
    153      -8.6777      1.00000
    154      -8.6580      1.00000
    155      -8.6317      1.00000
    156      -8.6077      1.00000
    157      -8.4841      1.00000
    158      -8.4525      1.00000
    159      -8.4215      1.00000
    160      -8.3803      1.00000
    161      -8.3213      1.00000
    162      -8.3070      1.00000
    163      -8.2289      1.00000
    164      -7.8749      1.00000
    165      -7.8623      1.00000
    166      -7.8266      1.00000
    167      -7.7800      1.00000
    168      -7.7536      1.00000
    169      -7.7352      1.00000
    170      -7.7205      1.00000
    171      -7.7112      1.00000
    172      -7.6252      1.00000
    173      -7.5914      1.00000
    174      -7.5850      1.00000
    175      -7.5791      1.00000
    176      -7.5354      1.00000
    177      -7.5022      1.00000
    178      -7.4702      1.00000
    179      -7.4596      1.00000
    180      -7.4165      1.00000
    181      -7.3961      1.00000
    182      -7.2217      1.00000
    183      -7.1831      1.00000
    184      -7.1657      1.00000
    185      -7.1182      1.00000
    186      -7.1016      1.00000
    187      -7.0317      1.00000
    188      -6.6463      1.00000
    189      -6.6042      1.00000
    190      -6.5897      1.00000
    191      -6.5627      1.00000
    192      -6.5524      1.00000
    193      -6.5387      1.00000
    194      -6.2622      1.00000
    195      -6.1906      1.00000
    196      -6.1327      1.00000
    197      -6.1155      1.00000
    198      -6.0644      1.00000
    199      -6.0394      1.00000
    200      -6.0213      1.00000
    201      -5.9833      1.00000
    202      -5.8942      1.00000
    203      -5.8473      1.00000
    204      -5.8137      1.00000
    205      -5.7658      1.00000
    206      -5.7292      1.00000
    207      -5.6496      1.00000
    208      -5.6108      1.00000
    209      -5.5518      1.00000
    210      -5.5022      1.00000
    211      -5.4511      1.00000
    212      -5.4127      1.00000
    213      -5.3924      1.00000
    214      -5.3546      1.00000
    215      -5.3057      1.00000
    216      -5.2927      1.00000
    217      -5.2480      1.00000
    218      -5.2160      1.00000
    219      -5.1796      1.00000
    220      -5.1514      1.00000
    221      -5.1397      1.00000
    222      -5.1287      1.00000
    223      -5.1015      1.00000
    224      -5.0716      1.00000
    225      -4.9977      1.00000
    226      -4.9828      1.00000
    227      -4.9350      1.00000
    228      -4.9219      1.00000
    229      -4.8673      1.00000
    230      -4.8330      1.00000
    231      -4.7831      1.00000
    232      -4.7455      1.00000
    233      -4.6793      1.00000
    234      -4.6397      1.00000
    235      -4.6188      1.00000
    236      -4.5797      1.00000
    237      -4.5329      1.00000
    238      -4.5209      1.00000
    239      -4.4524      1.00000
    240      -4.4351      1.00000
    241      -4.4221      1.00000
    242      -4.3571      1.00000
    243      -4.3174      1.00000
    244      -4.3042      1.00000
    245      -4.2535      1.00000
    246      -4.2088      1.00000
    247      -4.1301      1.00000
    248      -4.0423      1.00000
    249      -4.0227      1.00000
    250      -3.9825      1.00000
    251      -3.9670      1.00000
    252      -3.9485      1.00000
    253      -3.9311      1.00000
    254      -3.9140      1.00000
    255      -3.9043      1.00000
    256      -3.8682      1.00000
    257      -3.7391      1.00000
    258      -3.7182      1.00000
    259      -3.6519      1.00000
    260      -3.6064      1.00000
    261      -3.5931      1.00000
    262      -3.5656      1.00000
    263      -3.5355      1.00000
    264      -3.5072      1.00000
    265      -3.4874      1.00000
    266      -3.4643      1.00000
    267      -3.3697      1.00000
    268      -3.2900      1.00000
    269      -3.1971      1.00000
    270      -3.1602      1.00000
    271      -3.0951      1.00000
    272      -3.0332      1.00000
    273      -2.7424      1.00000
    274      -2.6958      1.00000
    275      -2.6645      1.00000
    276      -2.6079      1.00000
    277      -2.5773      1.00000
    278      -2.5309      1.00000
    279      -2.4791      1.00000
    280      -2.4519      1.00000
    281      -2.4029      1.00000
    282      -2.3510      1.00000
    283      -2.3026      1.00000
    284      -2.0387      1.00000
    285      -1.8599      1.00000
    286      -1.7856      1.00000
    287      -1.7058      1.00000
    288      -1.6458      1.00000
    289      -1.6265      1.00000
    290      -1.5768      1.00000
    291      -1.4196      0.00000
    292      -0.3667      0.00000
    293      -0.3239      0.00000
    294      -0.2762      0.00000
    295      -0.2493      0.00000
    296      -0.2420      0.00000
    297      -0.2020      0.00000
    298       0.0192      0.00000
    299       0.3450      0.00000
    300       0.3783      0.00000
    301       0.4044      0.00000
    302       0.4415      0.00000
    303       0.4464      0.00000
    304       0.4796      0.00000
    305       0.4964      0.00000
    306       0.5600      0.00000
    307       0.5767      0.00000
    308       0.5968      0.00000
    309       0.6164      0.00000
    310       0.6687      0.00000
    311       0.7296      0.00000
    312       0.7438      0.00000
    313       0.7826      0.00000
    314       0.8041      0.00000
    315       0.8441      0.00000
    316       0.8557      0.00000
    317       0.8933      0.00000
    318       0.9106      0.00000
    319       0.9324      0.00000
    320       0.9510      0.00000
    321       0.9692      0.00000
    322       1.0410      0.00000
    323       1.5121      0.00000
    324       1.5345      0.00000
    325       1.5575      0.00000
    326       1.5869      0.00000
    327       1.6098      0.00000
    328       1.6548      0.00000
    329       1.7098      0.00000
    330       1.7328      0.00000
    331       1.7854      0.00000
    332       1.8183      0.00000
    333       1.8511      0.00000
    334       1.8744      0.00000
    335       1.9437      0.00000
    336       1.9879      0.00000
    337       2.0358      0.00000
    338       2.0800      0.00000
    339       2.1190      0.00000
    340       2.1611      0.00000
    341       2.1976      0.00000
    342       2.2427      0.00000
    343       2.2747      0.00000
    344       2.3253      0.00000
    345       2.3895      0.00000
    346       2.6527      0.00000
    347       2.7696      0.00000
    348       2.8150      0.00000
    349       2.9901      0.00000
    350       3.1467      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1345      1.00000
      2     -51.8742      1.00000
      3     -51.8283      1.00000
      4     -51.7612      1.00000
      5     -51.7312      1.00000
      6     -51.7233      1.00000
      7     -51.6984      1.00000
      8     -51.6986      1.00000
      9     -51.5822      1.00000
     10     -51.5548      1.00000
     11     -51.5396      1.00000
     12     -51.5132      1.00000
     13     -51.5088      1.00000
     14     -51.5090      1.00000
     15     -51.4891      1.00000
     16     -51.4692      1.00000
     17     -51.4444      1.00000
     18     -51.4355      1.00000
     19     -47.0220      1.00000
     20     -47.0111      1.00000
     21     -46.9883      1.00000
     22     -46.9867      1.00000
     23     -46.9511      1.00000
     24     -46.9065      1.00000
     25     -46.8408      1.00000
     26     -46.8295      1.00000
     27     -46.8023      1.00000
     28     -46.7985      1.00000
     29     -46.7602      1.00000
     30     -46.7591      1.00000
     31     -46.7533      1.00000
     32     -46.7303      1.00000
     33     -46.7297      1.00000
     34     -46.7214      1.00000
     35     -46.7021      1.00000
     36     -46.6763      1.00000
     37     -24.7156      1.00000
     38     -24.5858      1.00000
     39     -24.5698      1.00000
     40     -24.5563      1.00000
     41     -24.5192      1.00000
     42     -24.5091      1.00000
     43     -24.4738      1.00000
     44     -24.4594      1.00000
     45     -24.4571      1.00000
     46     -24.4517      1.00000
     47     -24.4459      1.00000
     48     -24.3214      1.00000
     49     -22.7344      1.00000
     50     -22.7215      1.00000
     51     -22.6617      1.00000
     52     -22.6476      1.00000
     53     -22.6396      1.00000
     54     -22.6259      1.00000
     55     -22.6069      1.00000
     56     -22.5849      1.00000
     57     -22.5707      1.00000
     58     -22.5636      1.00000
     59     -22.5369      1.00000
     60     -22.5258      1.00000
     61     -22.3248      1.00000
     62     -22.1519      1.00000
     63     -22.1400      1.00000
     64     -22.1293      1.00000
     65     -22.1266      1.00000
     66     -22.1183      1.00000
     67     -22.1030      1.00000
     68     -22.0919      1.00000
     69     -22.0866      1.00000
     70     -22.0737      1.00000
     71     -22.0628      1.00000
     72     -21.9806      1.00000
     73     -19.0236      1.00000
     74     -18.4048      1.00000
     75     -18.3814      1.00000
     76     -18.3707      1.00000
     77     -18.3600      1.00000
     78     -18.3564      1.00000
     79     -18.3429      1.00000
     80     -16.5804      1.00000
     81     -16.5428      1.00000
     82     -16.5246      1.00000
     83     -16.5179      1.00000
     84     -16.5059      1.00000
     85     -16.4849      1.00000
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    321       0.9648      0.00000
    322       1.0405      0.00000
    323       1.5083      0.00000
    324       1.5326      0.00000
    325       1.5627      0.00000
    326       1.5900      0.00000
    327       1.6014      0.00000
    328       1.6410      0.00000
    329       1.6925      0.00000
    330       1.7659      0.00000
    331       1.8145      0.00000
    332       1.8298      0.00000
    333       1.8456      0.00000
    334       1.8814      0.00000
    335       1.9088      0.00000
    336       1.9968      0.00000
    337       2.0422      0.00000
    338       2.0771      0.00000
    339       2.1140      0.00000
    340       2.1691      0.00000
    341       2.2032      0.00000
    342       2.2344      0.00000
    343       2.2846      0.00000
    344       2.3271      0.00000
    345       2.3953      0.00000
    346       2.6592      0.00000
    347       2.8084      0.00000
    348       2.8869      0.00000
    349       2.9255      0.00000
    350       3.0480      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1345      1.00000
      2     -51.8742      1.00000
      3     -51.8283      1.00000
      4     -51.7612      1.00000
      5     -51.7312      1.00000
      6     -51.7233      1.00000
      7     -51.6984      1.00000
      8     -51.6986      1.00000
      9     -51.5822      1.00000
     10     -51.5548      1.00000
     11     -51.5396      1.00000
     12     -51.5132      1.00000
     13     -51.5088      1.00000
     14     -51.5090      1.00000
     15     -51.4891      1.00000
     16     -51.4692      1.00000
     17     -51.4444      1.00000
     18     -51.4355      1.00000
     19     -47.0220      1.00000
     20     -47.0111      1.00000
     21     -46.9883      1.00000
     22     -46.9867      1.00000
     23     -46.9512      1.00000
     24     -46.9065      1.00000
     25     -46.8408      1.00000
     26     -46.8295      1.00000
     27     -46.8023      1.00000
     28     -46.7985      1.00000
     29     -46.7602      1.00000
     30     -46.7591      1.00000
     31     -46.7533      1.00000
     32     -46.7303      1.00000
     33     -46.7297      1.00000
     34     -46.7214      1.00000
     35     -46.7021      1.00000
     36     -46.6763      1.00000
     37     -24.7156      1.00000
     38     -24.5858      1.00000
     39     -24.5698      1.00000
     40     -24.5563      1.00000
     41     -24.5191      1.00000
     42     -24.5091      1.00000
     43     -24.4738      1.00000
     44     -24.4593      1.00000
     45     -24.4572      1.00000
     46     -24.4520      1.00000
     47     -24.4456      1.00000
     48     -24.3214      1.00000
     49     -22.7346      1.00000
     50     -22.7215      1.00000
     51     -22.6620      1.00000
     52     -22.6461      1.00000
     53     -22.6391      1.00000
     54     -22.6244      1.00000
     55     -22.6051      1.00000
     56     -22.5951      1.00000
     57     -22.5686      1.00000
     58     -22.5618      1.00000
     59     -22.5347      1.00000
     60     -22.5266      1.00000
     61     -22.3248      1.00000
     62     -22.1516      1.00000
     63     -22.1407      1.00000
     64     -22.1304      1.00000
     65     -22.1245      1.00000
     66     -22.1195      1.00000
     67     -22.1022      1.00000
     68     -22.0923      1.00000
     69     -22.0869      1.00000
     70     -22.0732      1.00000
     71     -22.0630      1.00000
     72     -21.9806      1.00000
     73     -19.0236      1.00000
     74     -18.4076      1.00000
     75     -18.3850      1.00000
     76     -18.3682      1.00000
     77     -18.3579      1.00000
     78     -18.3541      1.00000
     79     -18.3433      1.00000
     80     -16.5821      1.00000
     81     -16.5426      1.00000
     82     -16.5273      1.00000
     83     -16.5166      1.00000
     84     -16.5036      1.00000
     85     -16.4849      1.00000
     86     -15.1810      1.00000
     87     -15.1691      1.00000
     88     -15.1260      1.00000
     89     -15.0996      1.00000
     90     -15.0823      1.00000
     91     -15.0753      1.00000
     92     -14.0301      1.00000
     93     -13.9858      1.00000
     94     -13.9678      1.00000
     95     -13.9599      1.00000
     96     -13.9319      1.00000
     97     -13.8920      1.00000
     98     -12.2745      1.00000
     99     -12.2538      1.00000
    100     -12.2221      1.00000
    101     -12.1926      1.00000
    102     -12.1795      1.00000
    103     -12.1721      1.00000
    104     -11.9755      1.00000
    105     -11.9243      1.00000
    106     -11.8916      1.00000
    107     -11.8446      1.00000
    108     -11.8007      1.00000
    109     -11.7664      1.00000
    110     -11.4685      1.00000
    111     -11.3963      1.00000
    112     -11.2560      1.00000
    113     -11.0760      1.00000
    114     -11.0200      1.00000
    115     -10.9777      1.00000
    116     -10.4414      1.00000
    117     -10.4252      1.00000
    118     -10.3514      1.00000
    119     -10.2860      1.00000
    120     -10.2451      1.00000
    121     -10.2256      1.00000
    122     -10.1981      1.00000
    123     -10.1442      1.00000
    124     -10.1295      1.00000
    125     -10.1004      1.00000
    126     -10.0452      1.00000
    127      -9.9620      1.00000
    128      -9.8277      1.00000
    129      -9.7752      1.00000
    130      -9.7359      1.00000
    131      -9.7172      1.00000
    132      -9.6440      1.00000
    133      -9.6003      1.00000
    134      -9.5268      1.00000
    135      -9.4487      1.00000
    136      -9.3853      1.00000
    137      -9.3353      1.00000
    138      -9.3021      1.00000
    139      -9.2575      1.00000
    140      -9.1337      1.00000
    141      -9.1026      1.00000
    142      -9.0787      1.00000
    143      -9.0430      1.00000
    144      -9.0131      1.00000
    145      -8.9915      1.00000
    146      -8.8792      1.00000
    147      -8.8563      1.00000
    148      -8.8045      1.00000
    149      -8.7730      1.00000
    150      -8.7609      1.00000
    151      -8.7188      1.00000
    152      -8.6949      1.00000
    153      -8.6734      1.00000
    154      -8.5925      1.00000
    155      -8.5747      1.00000
    156      -8.5598      1.00000
    157      -8.5099      1.00000
    158      -8.4875      1.00000
    159      -8.4574      1.00000
    160      -8.3719      1.00000
    161      -8.3563      1.00000
    162      -8.3067      1.00000
    163      -8.2199      1.00000
    164      -7.8926      1.00000
    165      -7.8449      1.00000
    166      -7.8032      1.00000
    167      -7.7898      1.00000
    168      -7.7770      1.00000
    169      -7.7475      1.00000
    170      -7.7295      1.00000
    171      -7.7188      1.00000
    172      -7.6161      1.00000
    173      -7.5857      1.00000
    174      -7.5824      1.00000
    175      -7.5787      1.00000
    176      -7.5259      1.00000
    177      -7.4961      1.00000
    178      -7.4633      1.00000
    179      -7.4500      1.00000
    180      -7.4187      1.00000
    181      -7.4098      1.00000
    182      -7.2558      1.00000
    183      -7.2053      1.00000
    184      -7.1803      1.00000
    185      -7.0914      1.00000
    186      -7.0714      1.00000
    187      -7.0315      1.00000
    188      -6.6458      1.00000
    189      -6.6044      1.00000
    190      -6.5865      1.00000
    191      -6.5637      1.00000
    192      -6.5504      1.00000
    193      -6.5386      1.00000
    194      -6.2665      1.00000
    195      -6.1961      1.00000
    196      -6.1390      1.00000
    197      -6.1004      1.00000
    198      -6.0632      1.00000
    199      -6.0350      1.00000
    200      -6.0122      1.00000
    201      -5.9592      1.00000
    202      -5.9030      1.00000
    203      -5.8569      1.00000
    204      -5.8143      1.00000
    205      -5.7858      1.00000
    206      -5.7216      1.00000
    207      -5.6719      1.00000
    208      -5.6001      1.00000
    209      -5.5573      1.00000
    210      -5.4966      1.00000
    211      -5.4683      1.00000
    212      -5.4005      1.00000
    213      -5.3905      1.00000
    214      -5.3678      1.00000
    215      -5.3324      1.00000
    216      -5.2998      1.00000
    217      -5.2410      1.00000
    218      -5.1992      1.00000
    219      -5.1810      1.00000
    220      -5.1512      1.00000
    221      -5.1385      1.00000
    222      -5.1191      1.00000
    223      -5.0939      1.00000
    224      -5.0643      1.00000
    225      -5.0095      1.00000
    226      -4.9527      1.00000
    227      -4.9383      1.00000
    228      -4.8900      1.00000
    229      -4.8642      1.00000
    230      -4.8363      1.00000
    231      -4.7827      1.00000
    232      -4.7484      1.00000
    233      -4.6849      1.00000
    234      -4.6475      1.00000
    235      -4.6117      1.00000
    236      -4.5789      1.00000
    237      -4.5534      1.00000
    238      -4.5173      1.00000
    239      -4.4675      1.00000
    240      -4.4360      1.00000
    241      -4.3949      1.00000
    242      -4.3489      1.00000
    243      -4.3389      1.00000
    244      -4.3068      1.00000
    245      -4.2535      1.00000
    246      -4.2266      1.00000
    247      -4.0984      1.00000
    248      -4.0477      1.00000
    249      -4.0270      1.00000
    250      -4.0091      1.00000
    251      -3.9903      1.00000
    252      -3.9583      1.00000
    253      -3.9448      1.00000
    254      -3.9148      1.00000
    255      -3.8946      1.00000
    256      -3.8358      1.00000
    257      -3.7406      1.00000
    258      -3.6901      1.00000
    259      -3.6716      1.00000
    260      -3.6065      1.00000
    261      -3.5889      1.00000
    262      -3.5646      1.00000
    263      -3.5471      1.00000
    264      -3.5069      1.00000
    265      -3.4919      1.00000
    266      -3.4793      1.00000
    267      -3.3550      1.00000
    268      -3.2779      1.00000
    269      -3.1938      1.00000
    270      -3.1560      1.00000
    271      -3.0697      1.00000
    272      -3.0564      1.00000
    273      -2.7369      1.00000
    274      -2.6963      1.00000
    275      -2.6707      1.00000
    276      -2.6274      1.00000
    277      -2.5738      1.00000
    278      -2.5275      1.00000
    279      -2.4795      1.00000
    280      -2.4498      1.00000
    281      -2.3957      1.00000
    282      -2.3330      1.00000
    283      -2.3107      1.00000
    284      -2.0384      1.00000
    285      -1.8598      1.00000
    286      -1.7861      1.00000
    287      -1.7011      1.00000
    288      -1.6529      1.00000
    289      -1.6266      1.00000
    290      -1.5756      1.00000
    291      -1.4190      0.00000
    292      -0.3741      0.00000
    293      -0.3173      0.00000
    294      -0.2831      0.00000
    295      -0.2584      0.00000
    296      -0.2319      0.00000
    297      -0.2084      0.00000
    298       0.0112      0.00000
    299       0.3451      0.00000
    300       0.3828      0.00000
    301       0.4102      0.00000
    302       0.4321      0.00000
    303       0.4716      0.00000
    304       0.4945      0.00000
    305       0.5076      0.00000
    306       0.5430      0.00000
    307       0.5798      0.00000
    308       0.5912      0.00000
    309       0.6199      0.00000
    310       0.6532      0.00000
    311       0.7235      0.00000
    312       0.7490      0.00000
    313       0.7652      0.00000
    314       0.8155      0.00000
    315       0.8304      0.00000
    316       0.8687      0.00000
    317       0.8924      0.00000
    318       0.9187      0.00000
    319       0.9265      0.00000
    320       0.9533      0.00000
    321       0.9653      0.00000
    322       1.0380      0.00000
    323       1.4975      0.00000
    324       1.5317      0.00000
    325       1.5514      0.00000
    326       1.5839      0.00000
    327       1.6132      0.00000
    328       1.6514      0.00000
    329       1.6856      0.00000
    330       1.7870      0.00000
    331       1.8113      0.00000
    332       1.8338      0.00000
    333       1.8541      0.00000
    334       1.8716      0.00000
    335       1.9201      0.00000
    336       1.9885      0.00000
    337       2.0260      0.00000
    338       2.0713      0.00000
    339       2.1290      0.00000
    340       2.1515      0.00000
    341       2.1973      0.00000
    342       2.2548      0.00000
    343       2.2832      0.00000
    344       2.3394      0.00000
    345       2.3854      0.00000
    346       2.6501      0.00000
    347       2.7919      0.00000
    348       2.8340      0.00000
    349       2.9933      0.00000
    350       3.0164      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7606      1.00000
      2     -51.7454      1.00000
      3     -51.7212      1.00000
      4     -51.7212      1.00000
      5     -51.6785      1.00000
      6     -51.6435      1.00000
      7     -51.5761      1.00000
      8     -51.5576      1.00000
      9     -51.5299      1.00000
     10     -51.5260      1.00000
     11     -51.5043      1.00000
     12     -51.4971      1.00000
     13     -51.4749      1.00000
     14     -51.4672      1.00000
     15     -51.4589      1.00000
     16     -51.4502      1.00000
     17     -51.4282      1.00000
     18     -51.4110      1.00000
     19     -49.7292      1.00000
     20     -48.7938      1.00000
     21     -48.6683      1.00000
     22     -47.0295      1.00000
     23     -47.0108      1.00000
     24     -46.9909      1.00000
     25     -46.9744      1.00000
     26     -46.9689      1.00000
     27     -46.8697      1.00000
     28     -46.8425      1.00000
     29     -46.8208      1.00000
     30     -46.8014      1.00000
     31     -46.7900      1.00000
     32     -46.7868      1.00000
     33     -46.7745      1.00000
     34     -46.7427      1.00000
     35     -46.7238      1.00000
     36     -46.7095      1.00000
     37     -24.7279      1.00000
     38     -24.5807      1.00000
     39     -24.5750      1.00000
     40     -24.5507      1.00000
     41     -24.5112      1.00000
     42     -24.5090      1.00000
     43     -24.4814      1.00000
     44     -24.4634      1.00000
     45     -24.4603      1.00000
     46     -24.4561      1.00000
     47     -24.4485      1.00000
     48     -24.3682      1.00000
     49     -22.7471      1.00000
     50     -22.7223      1.00000
     51     -22.6614      1.00000
     52     -22.6557      1.00000
     53     -22.6415      1.00000
     54     -22.6260      1.00000
     55     -22.6097      1.00000
     56     -22.5940      1.00000
     57     -22.5804      1.00000
     58     -22.5635      1.00000
     59     -22.5424      1.00000
     60     -22.5268      1.00000
     61     -22.3442      1.00000
     62     -22.1562      1.00000
     63     -22.1352      1.00000
     64     -22.1220      1.00000
     65     -22.1170      1.00000
     66     -22.1137      1.00000
     67     -22.1077      1.00000
     68     -22.1018      1.00000
     69     -22.0979      1.00000
     70     -22.0769      1.00000
     71     -22.0639      1.00000
     72     -22.0352      1.00000
     73     -18.7038      1.00000
     74     -18.4051      1.00000
     75     -18.3848      1.00000
     76     -18.3733      1.00000
     77     -18.3662      1.00000
     78     -18.3553      1.00000
     79     -18.3439      1.00000
     80     -16.5833      1.00000
     81     -16.5422      1.00000
     82     -16.5287      1.00000
     83     -16.5179      1.00000
     84     -16.5077      1.00000
     85     -16.4892      1.00000
     86     -15.1759      1.00000
     87     -15.1565      1.00000
     88     -15.1315      1.00000
     89     -15.1216      1.00000
     90     -15.0884      1.00000
     91     -15.0801      1.00000
     92     -14.0320      1.00000
     93     -13.9822      1.00000
     94     -13.9664      1.00000
     95     -13.9585      1.00000
     96     -13.9379      1.00000
     97     -13.9075      1.00000
     98     -12.2860      1.00000
     99     -12.2449      1.00000
    100     -12.2110      1.00000
    101     -12.2082      1.00000
    102     -12.1907      1.00000
    103     -12.1758      1.00000
    104     -11.9634      1.00000
    105     -11.9163      1.00000
    106     -11.8981      1.00000
    107     -11.8692      1.00000
    108     -11.8444      1.00000
    109     -11.7965      1.00000
    110     -11.4024      1.00000
    111     -11.2946      1.00000
    112     -11.2228      1.00000
    113     -11.1985      1.00000
    114     -11.0409      1.00000
    115     -10.9934      1.00000
    116     -10.4824      1.00000
    117     -10.4285      1.00000
    118     -10.3979      1.00000
    119     -10.3738      1.00000
    120     -10.2806      1.00000
    121     -10.2656      1.00000
    122     -10.1845      1.00000
    123     -10.1200      1.00000
    124     -10.0982      1.00000
    125     -10.0215      1.00000
    126      -9.9972      1.00000
    127      -9.9495      1.00000
    128      -9.8418      1.00000
    129      -9.7706      1.00000
    130      -9.7389      1.00000
    131      -9.7168      1.00000
    132      -9.6855      1.00000
    133      -9.6274      1.00000
    134      -9.4992      1.00000
    135      -9.3837      1.00000
    136      -9.3690      1.00000
    137      -9.3564      1.00000
    138      -9.3403      1.00000
    139      -9.2889      1.00000
    140      -9.1265      1.00000
    141      -9.0952      1.00000
    142      -9.0689      1.00000
    143      -9.0590      1.00000
    144      -9.0467      1.00000
    145      -9.0057      1.00000
    146      -8.9005      1.00000
    147      -8.8394      1.00000
    148      -8.7965      1.00000
    149      -8.7738      1.00000
    150      -8.7553      1.00000
    151      -8.7306      1.00000
    152      -8.6922      1.00000
    153      -8.6792      1.00000
    154      -8.6547      1.00000
    155      -8.6392      1.00000
    156      -8.6184      1.00000
    157      -8.4882      1.00000
    158      -8.4500      1.00000
    159      -8.4374      1.00000
    160      -8.3846      1.00000
    161      -8.3249      1.00000
    162      -8.3049      1.00000
    163      -8.2581      1.00000
    164      -7.8763      1.00000
    165      -7.8656      1.00000
    166      -7.8385      1.00000
    167      -7.7820      1.00000
    168      -7.7461      1.00000
    169      -7.7423      1.00000
    170      -7.7253      1.00000
    171      -7.7137      1.00000
    172      -7.6292      1.00000
    173      -7.5958      1.00000
    174      -7.5864      1.00000
    175      -7.5802      1.00000
    176      -7.5536      1.00000
    177      -7.5010      1.00000
    178      -7.4724      1.00000
    179      -7.4608      1.00000
    180      -7.4225      1.00000
    181      -7.4032      1.00000
    182      -7.2333      1.00000
    183      -7.1858      1.00000
    184      -7.1732      1.00000
    185      -7.1198      1.00000
    186      -7.0989      1.00000
    187      -7.0318      1.00000
    188      -6.6372      1.00000
    189      -6.6053      1.00000
    190      -6.5912      1.00000
    191      -6.5592      1.00000
    192      -6.5516      1.00000
    193      -6.5395      1.00000
    194      -6.2153      1.00000
    195      -6.1499      1.00000
    196      -6.1186      1.00000
    197      -6.1040      1.00000
    198      -6.0501      1.00000
    199      -6.0127      1.00000
    200      -5.9704      1.00000
    201      -5.9004      1.00000
    202      -5.8752      1.00000
    203      -5.8283      1.00000
    204      -5.7997      1.00000
    205      -5.7678      1.00000
    206      -5.6122      1.00000
    207      -5.5779      1.00000
    208      -5.5602      1.00000
    209      -5.4909      1.00000
    210      -5.4409      1.00000
    211      -5.4105      1.00000
    212      -5.3721      1.00000
    213      -5.3568      1.00000
    214      -5.3081      1.00000
    215      -5.2877      1.00000
    216      -5.2639      1.00000
    217      -5.2529      1.00000
    218      -5.2183      1.00000
    219      -5.1604      1.00000
    220      -5.1573      1.00000
    221      -5.1288      1.00000
    222      -5.1152      1.00000
    223      -5.1005      1.00000
    224      -5.0504      1.00000
    225      -4.9942      1.00000
    226      -4.9308      1.00000
    227      -4.9129      1.00000
    228      -4.9057      1.00000
    229      -4.8799      1.00000
    230      -4.8366      1.00000
    231      -4.8021      1.00000
    232      -4.7599      1.00000
    233      -4.6794      1.00000
    234      -4.6325      1.00000
    235      -4.6008      1.00000
    236      -4.5589      1.00000
    237      -4.5227      1.00000
    238      -4.4854      1.00000
    239      -4.4454      1.00000
    240      -4.4221      1.00000
    241      -4.3981      1.00000
    242      -4.3353      1.00000
    243      -4.3055      1.00000
    244      -4.2650      1.00000
    245      -4.1996      1.00000
    246      -4.1592      1.00000
    247      -4.0637      1.00000
    248      -4.0352      1.00000
    249      -4.0037      1.00000
    250      -3.9789      1.00000
    251      -3.9658      1.00000
    252      -3.9504      1.00000
    253      -3.9343      1.00000
    254      -3.9084      1.00000
    255      -3.8855      1.00000
    256      -3.8452      1.00000
    257      -3.7541      1.00000
    258      -3.7107      1.00000
    259      -3.6851      1.00000
    260      -3.6300      1.00000
    261      -3.6056      1.00000
    262      -3.5783      1.00000
    263      -3.5373      1.00000
    264      -3.5213      1.00000
    265      -3.5009      1.00000
    266      -3.4611      1.00000
    267      -3.4350      1.00000
    268      -3.4165      1.00000
    269      -3.2957      1.00000
    270      -3.2274      1.00000
    271      -3.1744      1.00000
    272      -3.1387      1.00000
    273      -3.0853      1.00000
    274      -3.0027      1.00000
    275      -2.7476      1.00000
    276      -2.7064      1.00000
    277      -2.6739      1.00000
    278      -2.6283      1.00000
    279      -2.6011      1.00000
    280      -2.5223      1.00000
    281      -2.5030      1.00000
    282      -2.4435      1.00000
    283      -2.4333      1.00000
    284      -2.3952      1.00000
    285      -2.3507      1.00000
    286      -2.2913      1.00000
    287      -1.8047      1.00000
    288      -1.7630      1.00000
    289      -1.7062      1.00000
    290      -1.6593      1.00000
    291      -1.5838      1.00000
    292      -1.5285      1.00000
    293      -0.6145      0.00000
    294      -0.3783      0.00000
    295      -0.3218      0.00000
    296      -0.2937      0.00000
    297      -0.2624      0.00000
    298      -0.2120      0.00000
    299      -0.1775      0.00000
    300       0.0470      0.00000
    301       0.2677      0.00000
    302       0.3180      0.00000
    303       0.3376      0.00000
    304       0.3932      0.00000
    305       0.4248      0.00000
    306       0.4589      0.00000
    307       0.4848      0.00000
    308       0.5075      0.00000
    309       0.5357      0.00000
    310       0.5621      0.00000
    311       0.5802      0.00000
    312       0.5943      0.00000
    313       0.7047      0.00000
    314       0.7608      0.00000
    315       0.7742      0.00000
    316       0.8128      0.00000
    317       0.8216      0.00000
    318       0.8782      0.00000
    319       0.9245      0.00000
    320       0.9398      0.00000
    321       0.9536      0.00000
    322       0.9770      0.00000
    323       1.2280      0.00000
    324       1.4474      0.00000
    325       1.5210      0.00000
    326       1.5616      0.00000
    327       1.5925      0.00000
    328       1.6296      0.00000
    329       1.6794      0.00000
    330       1.7035      0.00000
    331       1.7395      0.00000
    332       1.7833      0.00000
    333       1.8128      0.00000
    334       1.8682      0.00000
    335       1.9117      0.00000
    336       1.9263      0.00000
    337       2.0064      0.00000
    338       2.0394      0.00000
    339       2.0558      0.00000
    340       2.1355      0.00000
    341       2.1797      0.00000
    342       2.2139      0.00000
    343       2.2369      0.00000
    344       2.2808      0.00000
    345       2.2950      0.00000
    346       2.3885      0.00000
    347       2.6880      0.00000
    348       2.8334      0.00000
    349       2.9389      0.00000
    350       3.0646      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7606      1.00000
      2     -51.7454      1.00000
      3     -51.7212      1.00000
      4     -51.7212      1.00000
      5     -51.6785      1.00000
      6     -51.6435      1.00000
      7     -51.5761      1.00000
      8     -51.5576      1.00000
      9     -51.5299      1.00000
     10     -51.5260      1.00000
     11     -51.5043      1.00000
     12     -51.4971      1.00000
     13     -51.4749      1.00000
     14     -51.4672      1.00000
     15     -51.4589      1.00000
     16     -51.4502      1.00000
     17     -51.4282      1.00000
     18     -51.4110      1.00000
     19     -49.7292      1.00000
     20     -48.7938      1.00000
     21     -48.6683      1.00000
     22     -47.0295      1.00000
     23     -47.0108      1.00000
     24     -46.9909      1.00000
     25     -46.9744      1.00000
     26     -46.9689      1.00000
     27     -46.8697      1.00000
     28     -46.8425      1.00000
     29     -46.8208      1.00000
     30     -46.8014      1.00000
     31     -46.7900      1.00000
     32     -46.7868      1.00000
     33     -46.7745      1.00000
     34     -46.7427      1.00000
     35     -46.7238      1.00000
     36     -46.7095      1.00000
     37     -24.7279      1.00000
     38     -24.5809      1.00000
     39     -24.5748      1.00000
     40     -24.5508      1.00000
     41     -24.5110      1.00000
     42     -24.5091      1.00000
     43     -24.4813      1.00000
     44     -24.4638      1.00000
     45     -24.4599      1.00000
     46     -24.4561      1.00000
     47     -24.4486      1.00000
     48     -24.3682      1.00000
     49     -22.7470      1.00000
     50     -22.7223      1.00000
     51     -22.6638      1.00000
     52     -22.6540      1.00000
     53     -22.6409      1.00000
     54     -22.6247      1.00000
     55     -22.6105      1.00000
     56     -22.5923      1.00000
     57     -22.5802      1.00000
     58     -22.5681      1.00000
     59     -22.5408      1.00000
     60     -22.5261      1.00000
     61     -22.3442      1.00000
     62     -22.1563      1.00000
     63     -22.1353      1.00000
     64     -22.1216      1.00000
     65     -22.1171      1.00000
     66     -22.1138      1.00000
     67     -22.1078      1.00000
     68     -22.1020      1.00000
     69     -22.0974      1.00000
     70     -22.0773      1.00000
     71     -22.0638      1.00000
     72     -22.0352      1.00000
     73     -18.7038      1.00000
     74     -18.4060      1.00000
     75     -18.3840      1.00000
     76     -18.3740      1.00000
     77     -18.3625      1.00000
     78     -18.3575      1.00000
     79     -18.3446      1.00000
     80     -16.5836      1.00000
     81     -16.5429      1.00000
     82     -16.5273      1.00000
     83     -16.5179      1.00000
     84     -16.5077      1.00000
     85     -16.4896      1.00000
     86     -15.1753      1.00000
     87     -15.1534      1.00000
     88     -15.1352      1.00000
     89     -15.1156      1.00000
     90     -15.1039      1.00000
     91     -15.0707      1.00000
     92     -14.0329      1.00000
     93     -13.9828      1.00000
     94     -13.9649      1.00000
     95     -13.9578      1.00000
     96     -13.9374      1.00000
     97     -13.9085      1.00000
     98     -12.2679      1.00000
     99     -12.2442      1.00000
    100     -12.2215      1.00000
    101     -12.2140      1.00000
    102     -12.1976      1.00000
    103     -12.1709      1.00000
    104     -11.9692      1.00000
    105     -11.9199      1.00000
    106     -11.8972      1.00000
    107     -11.8817      1.00000
    108     -11.8517      1.00000
    109     -11.7705      1.00000
    110     -11.4130      1.00000
    111     -11.2585      1.00000
    112     -11.2057      1.00000
    113     -11.1688      1.00000
    114     -11.1472      1.00000
    115     -10.9577      1.00000
    116     -10.4708      1.00000
    117     -10.4435      1.00000
    118     -10.3702      1.00000
    119     -10.3440      1.00000
    120     -10.3355      1.00000
    121     -10.2839      1.00000
    122     -10.1643      1.00000
    123     -10.1153      1.00000
    124     -10.0939      1.00000
    125     -10.0517      1.00000
    126     -10.0159      1.00000
    127      -9.9653      1.00000
    128      -9.8305      1.00000
    129      -9.7358      1.00000
    130      -9.7107      1.00000
    131      -9.6917      1.00000
    132      -9.6649      1.00000
    133      -9.6495      1.00000
    134      -9.5177      1.00000
    135      -9.4209      1.00000
    136      -9.3792      1.00000
    137      -9.3346      1.00000
    138      -9.3308      1.00000
    139      -9.2893      1.00000
    140      -9.1435      1.00000
    141      -9.1183      1.00000
    142      -9.0936      1.00000
    143      -9.0526      1.00000
    144      -9.0399      1.00000
    145      -8.9526      1.00000
    146      -8.8917      1.00000
    147      -8.8405      1.00000
    148      -8.8274      1.00000
    149      -8.7787      1.00000
    150      -8.7442      1.00000
    151      -8.7252      1.00000
    152      -8.7146      1.00000
    153      -8.6816      1.00000
    154      -8.6386      1.00000
    155      -8.5973      1.00000
    156      -8.5653      1.00000
    157      -8.5475      1.00000
    158      -8.4969      1.00000
    159      -8.4079      1.00000
    160      -8.3643      1.00000
    161      -8.3542      1.00000
    162      -8.3205      1.00000
    163      -8.2528      1.00000
    164      -7.9132      1.00000
    165      -7.8288      1.00000
    166      -7.8030      1.00000
    167      -7.7863      1.00000
    168      -7.7681      1.00000
    169      -7.7428      1.00000
    170      -7.7245      1.00000
    171      -7.6846      1.00000
    172      -7.6576      1.00000
    173      -7.5956      1.00000
    174      -7.5858      1.00000
    175      -7.5819      1.00000
    176      -7.5532      1.00000
    177      -7.4966      1.00000
    178      -7.4681      1.00000
    179      -7.4542      1.00000
    180      -7.4460      1.00000
    181      -7.3875      1.00000
    182      -7.2608      1.00000
    183      -7.1966      1.00000
    184      -7.1442      1.00000
    185      -7.1126      1.00000
    186      -7.0773      1.00000
    187      -7.0553      1.00000
    188      -6.6318      1.00000
    189      -6.6088      1.00000
    190      -6.5901      1.00000
    191      -6.5625      1.00000
    192      -6.5484      1.00000
    193      -6.5407      1.00000
    194      -6.2078      1.00000
    195      -6.1773      1.00000
    196      -6.1247      1.00000
    197      -6.0851      1.00000
    198      -6.0666      1.00000
    199      -5.9847      1.00000
    200      -5.9685      1.00000
    201      -5.9186      1.00000
    202      -5.8688      1.00000
    203      -5.8177      1.00000
    204      -5.8127      1.00000
    205      -5.7579      1.00000
    206      -5.6422      1.00000
    207      -5.5592      1.00000
    208      -5.5245      1.00000
    209      -5.4873      1.00000
    210      -5.4623      1.00000
    211      -5.4003      1.00000
    212      -5.3780      1.00000
    213      -5.3460      1.00000
    214      -5.3305      1.00000
    215      -5.2995      1.00000
    216      -5.2816      1.00000
    217      -5.2525      1.00000
    218      -5.2050      1.00000
    219      -5.1717      1.00000
    220      -5.1465      1.00000
    221      -5.1270      1.00000
    222      -5.1037      1.00000
    223      -5.0925      1.00000
    224      -5.0596      1.00000
    225      -4.9889      1.00000
    226      -4.9677      1.00000
    227      -4.9150      1.00000
    228      -4.8850      1.00000
    229      -4.8649      1.00000
    230      -4.8306      1.00000
    231      -4.8157      1.00000
    232      -4.7640      1.00000
    233      -4.6806      1.00000
    234      -4.6306      1.00000
    235      -4.5905      1.00000
    236      -4.5530      1.00000
    237      -4.5234      1.00000
    238      -4.4876      1.00000
    239      -4.4418      1.00000
    240      -4.4205      1.00000
    241      -4.3900      1.00000
    242      -4.3593      1.00000
    243      -4.3146      1.00000
    244      -4.2484      1.00000
    245      -4.1774      1.00000
    246      -4.1312      1.00000
    247      -4.1045      1.00000
    248      -4.0364      1.00000
    249      -4.0222      1.00000
    250      -3.9884      1.00000
    251      -3.9751      1.00000
    252      -3.9415      1.00000
    253      -3.9336      1.00000
    254      -3.9190      1.00000
    255      -3.8647      1.00000
    256      -3.8340      1.00000
    257      -3.7489      1.00000
    258      -3.7389      1.00000
    259      -3.6711      1.00000
    260      -3.6305      1.00000
    261      -3.6091      1.00000
    262      -3.5663      1.00000
    263      -3.5318      1.00000
    264      -3.5229      1.00000
    265      -3.4974      1.00000
    266      -3.4895      1.00000
    267      -3.4219      1.00000
    268      -3.4078      1.00000
    269      -3.2997      1.00000
    270      -3.2116      1.00000
    271      -3.1884      1.00000
    272      -3.1450      1.00000
    273      -3.0765      1.00000
    274      -3.0015      1.00000
    275      -2.7502      1.00000
    276      -2.7025      1.00000
    277      -2.6880      1.00000
    278      -2.6352      1.00000
    279      -2.5931      1.00000
    280      -2.5246      1.00000
    281      -2.5045      1.00000
    282      -2.4441      1.00000
    283      -2.4285      1.00000
    284      -2.3882      1.00000
    285      -2.3502      1.00000
    286      -2.2919      1.00000
    287      -1.7920      1.00000
    288      -1.7703      1.00000
    289      -1.7048      1.00000
    290      -1.6647      1.00000
    291      -1.5853      1.00000
    292      -1.5288      1.00000
    293      -0.6144      0.00000
    294      -0.3645      0.00000
    295      -0.3319      0.00000
    296      -0.2991      0.00000
    297      -0.2717      0.00000
    298      -0.2046      0.00000
    299      -0.1800      0.00000
    300       0.0490      0.00000
    301       0.2674      0.00000
    302       0.3123      0.00000
    303       0.3610      0.00000
    304       0.3852      0.00000
    305       0.4363      0.00000
    306       0.4555      0.00000
    307       0.4757      0.00000
    308       0.5262      0.00000
    309       0.5300      0.00000
    310       0.5461      0.00000
    311       0.5685      0.00000
    312       0.6037      0.00000
    313       0.7114      0.00000
    314       0.7530      0.00000
    315       0.7856      0.00000
    316       0.8067      0.00000
    317       0.8190      0.00000
    318       0.8749      0.00000
    319       0.9246      0.00000
    320       0.9390      0.00000
    321       0.9551      0.00000
    322       0.9787      0.00000
    323       1.2277      0.00000
    324       1.4447      0.00000
    325       1.5321      0.00000
    326       1.5576      0.00000
    327       1.5895      0.00000
    328       1.6128      0.00000
    329       1.6684      0.00000
    330       1.7319      0.00000
    331       1.7464      0.00000
    332       1.8025      0.00000
    333       1.8169      0.00000
    334       1.8571      0.00000
    335       1.8803      0.00000
    336       1.9394      0.00000
    337       1.9813      0.00000
    338       2.0346      0.00000
    339       2.0893      0.00000
    340       2.1369      0.00000
    341       2.1836      0.00000
    342       2.2130      0.00000
    343       2.2575      0.00000
    344       2.2641      0.00000
    345       2.2964      0.00000
    346       2.3842      0.00000
    347       2.6454      0.00000
    348       2.8164      0.00000
    349       2.9993      0.00000
    350       3.0643      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7606      1.00000
      2     -51.7454      1.00000
      3     -51.7212      1.00000
      4     -51.7212      1.00000
      5     -51.6785      1.00000
      6     -51.6435      1.00000
      7     -51.5761      1.00000
      8     -51.5576      1.00000
      9     -51.5299      1.00000
     10     -51.5260      1.00000
     11     -51.5043      1.00000
     12     -51.4971      1.00000
     13     -51.4749      1.00000
     14     -51.4672      1.00000
     15     -51.4589      1.00000
     16     -51.4502      1.00000
     17     -51.4282      1.00000
     18     -51.4110      1.00000
     19     -49.7292      1.00000
     20     -48.7938      1.00000
     21     -48.6683      1.00000
     22     -47.0295      1.00000
     23     -47.0108      1.00000
     24     -46.9909      1.00000
     25     -46.9744      1.00000
     26     -46.9689      1.00000
     27     -46.8697      1.00000
     28     -46.8425      1.00000
     29     -46.8208      1.00000
     30     -46.8014      1.00000
     31     -46.7900      1.00000
     32     -46.7868      1.00000
     33     -46.7745      1.00000
     34     -46.7427      1.00000
     35     -46.7238      1.00000
     36     -46.7095      1.00000
     37     -24.7279      1.00000
     38     -24.5809      1.00000
     39     -24.5748      1.00000
     40     -24.5507      1.00000
     41     -24.5112      1.00000
     42     -24.5090      1.00000
     43     -24.4813      1.00000
     44     -24.4638      1.00000
     45     -24.4599      1.00000
     46     -24.4563      1.00000
     47     -24.4484      1.00000
     48     -24.3682      1.00000
     49     -22.7473      1.00000
     50     -22.7224      1.00000
     51     -22.6624      1.00000
     52     -22.6533      1.00000
     53     -22.6405      1.00000
     54     -22.6246      1.00000
     55     -22.6090      1.00000
     56     -22.6019      1.00000
     57     -22.5773      1.00000
     58     -22.5653      1.00000
     59     -22.5407      1.00000
     60     -22.5262      1.00000
     61     -22.3441      1.00000
     62     -22.1562      1.00000
     63     -22.1355      1.00000
     64     -22.1220      1.00000
     65     -22.1172      1.00000
     66     -22.1136      1.00000
     67     -22.1081      1.00000
     68     -22.1013      1.00000
     69     -22.0978      1.00000
     70     -22.0770      1.00000
     71     -22.0639      1.00000
     72     -22.0352      1.00000
     73     -18.7038      1.00000
     74     -18.4086      1.00000
     75     -18.3892      1.00000
     76     -18.3682      1.00000
     77     -18.3622      1.00000
     78     -18.3552      1.00000
     79     -18.3450      1.00000
     80     -16.5850      1.00000
     81     -16.5437      1.00000
     82     -16.5291      1.00000
     83     -16.5165      1.00000
     84     -16.5055      1.00000
     85     -16.4898      1.00000
     86     -15.1862      1.00000
     87     -15.1715      1.00000
     88     -15.1278      1.00000
     89     -15.1008      1.00000
     90     -15.0873      1.00000
     91     -15.0768      1.00000
     92     -14.0342      1.00000
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    327       1.5775      0.00000
    328       1.6256      0.00000
    329       1.6575      0.00000
    330       1.7451      0.00000
    331       1.7768      0.00000
    332       1.7998      0.00000
    333       1.8364      0.00000
    334       1.8642      0.00000
    335       1.8701      0.00000
    336       1.9305      0.00000
    337       1.9801      0.00000
    338       2.0443      0.00000
    339       2.1011      0.00000
    340       2.1445      0.00000
    341       2.1668      0.00000
    342       2.2036      0.00000
    343       2.2339      0.00000
    344       2.2806      0.00000
    345       2.3089      0.00000
    346       2.3795      0.00000
    347       2.7142      0.00000
    348       2.8111      0.00000
    349       3.0035      0.00000
    350       3.0737      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
-45.819   0.028   0.009   9.418  -0.011  -0.003   0.021   0.052
  0.028 -46.001  -0.070  -0.011   9.491   0.028   0.005   0.002
  0.009  -0.070 -45.898  -0.003   0.028   9.451  -0.023   0.005
  9.418  -0.011  -0.003   4.839   0.004   0.002  -0.007  -0.018
 -0.011   9.491   0.028   0.004   4.813  -0.010  -0.002  -0.001
 -0.003   0.028   9.451   0.002  -0.010   4.830   0.009  -0.002
  0.021   0.005  -0.023  -0.007  -0.002   0.009  -5.886  -0.034
  0.052   0.002   0.005  -0.018  -0.001  -0.002  -0.034  -5.917
  0.001   0.102   0.009  -0.000  -0.038  -0.004  -0.003   0.011
  0.005   0.056   0.052  -0.002  -0.020  -0.019   0.009   0.005
 -0.023  -0.000   0.020   0.009  -0.000  -0.007   0.001  -0.019
  0.020   0.005  -0.023  -0.007  -0.002   0.009  -6.332  -0.033
  0.051   0.002   0.005  -0.018  -0.001  -0.002  -0.033  -6.362
  0.001   0.100   0.009  -0.000  -0.037  -0.004  -0.003   0.011
  0.005   0.055   0.051  -0.002  -0.020  -0.019   0.009   0.005
 -0.023  -0.000   0.020   0.009  -0.000  -0.007   0.001  -0.019
 -0.001  -0.023  -0.009  -0.000   0.006   0.002  -0.002  -0.006
 -0.001  -0.047  -0.019  -0.000   0.012   0.004  -0.003  -0.011
 pseudopotential strength for first ion, spin component:           2
-49.022   0.017   0.011  10.884  -0.006  -0.004   0.017   0.042
  0.017 -49.172  -0.055  -0.006  10.939   0.020  -0.001  -0.001
  0.011  -0.055 -49.085  -0.004   0.020  10.908  -0.000  -0.001
 10.884  -0.006  -0.004   4.333   0.002   0.001  -0.006  -0.013
 -0.006  10.939   0.020   0.002   4.318  -0.006   0.001   0.001
 -0.004   0.020  10.908   0.001  -0.006   4.328  -0.003   0.001
  0.017  -0.001  -0.000  -0.006   0.001  -0.003  -8.758  -0.041
  0.042  -0.001  -0.001  -0.013   0.001   0.001  -0.041  -8.834
 -0.001   0.047  -0.008   0.000  -0.008   0.005  -0.009   0.006
 -0.001   0.021   0.039   0.001  -0.002  -0.012   0.017   0.004
  0.000  -0.002   0.018  -0.003   0.001  -0.006  -0.008  -0.004
  0.017  -0.001  -0.001  -0.005   0.001  -0.003  -9.164  -0.041
  0.042  -0.001  -0.001  -0.013   0.001   0.001  -0.041  -9.240
 -0.001   0.046  -0.008   0.000  -0.008   0.005  -0.009   0.006
 -0.001   0.021   0.038   0.001  -0.002  -0.012   0.017   0.004
 -0.000  -0.002   0.018  -0.003   0.001  -0.006  -0.008  -0.004
 -0.000  -0.011  -0.005  -0.000   0.002   0.001  -0.002  -0.002
 -0.000  -0.021  -0.010  -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  -0.007  -0.002  -0.002   0.000   0.005   0.005   0.002   0.001   0.003
 -0.000   1.995   0.000  -0.000  -0.022   0.001  -0.002   0.001  -0.012  -0.003  -0.001   0.002  -0.002   0.006  -0.001   0.001
  0.000   0.000   1.996   0.000   0.001  -0.022   0.005  -0.003   0.004  -0.010  -0.005  -0.003   0.002  -0.005   0.008   0.005
 -0.024  -0.000   0.000   0.123   0.006   0.006  -0.006   0.014  -0.005  -0.093   0.212   0.004  -0.018   0.010   0.089  -0.202
 -0.000  -0.022   0.001   0.006   0.088  -0.016  -0.093  -0.028  -0.387  -0.283  -0.030   0.087   0.028   0.351   0.251   0.028
  0.000   0.001  -0.022   0.006  -0.016   0.118   0.240  -0.101  -0.174  -0.064   0.023  -0.227   0.094   0.153   0.053  -0.022
 -0.005  -0.002   0.005  -0.006  -0.093   0.240   8.696  -2.129  -0.497   0.959  -1.184  -6.856   2.032   0.502  -0.911   1.118
 -0.007   0.001  -0.003   0.014  -0.028  -0.101  -2.129   4.517   0.510  -0.173   0.530   2.032  -2.775  -0.465   0.162  -0.513
 -0.002  -0.012   0.004  -0.005  -0.387  -0.174  -0.497   0.510   5.589   1.374   0.537   0.503  -0.465  -3.961  -1.379  -0.510
 -0.002  -0.003  -0.010  -0.093  -0.283  -0.064   0.959  -0.173   1.374   4.673  -0.244  -0.911   0.162  -1.378  -3.040   0.231
  0.000  -0.001  -0.005   0.212  -0.030   0.023  -1.184   0.530   0.537  -0.244   4.625   1.118  -0.513  -0.510   0.230  -2.938
  0.005   0.002  -0.003   0.004   0.087  -0.227  -6.856   2.032   0.503  -0.911   1.118   6.204  -1.966  -0.513   0.884  -1.077
  0.005  -0.002   0.002  -0.018   0.028   0.094   2.032  -2.775  -0.465   0.162  -0.513  -1.966   2.159   0.432  -0.150   0.512
  0.002   0.006  -0.005   0.010   0.351   0.153   0.502  -0.465  -3.961  -1.378  -0.510  -0.513   0.432   3.472   1.396   0.490
  0.001  -0.001   0.008   0.089   0.251   0.053  -0.911   0.162  -1.379  -3.040   0.230   0.884  -0.150   1.396   2.516  -0.226
  0.003   0.001   0.005  -0.202   0.028  -0.022   1.118  -0.513  -0.510   0.231  -2.938  -1.077   0.512   0.490  -0.226   2.393
  0.000   0.045   0.021  -0.007   0.061   0.027  -0.161  -0.200   0.370   0.352  -0.021   0.181   0.211  -0.453  -0.406  -0.024
 -0.000  -0.024  -0.011   0.000  -0.018  -0.006   0.009   0.015   0.076   0.044   0.057  -0.022  -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   0.006   0.001   0.003   0.001   0.001  -0.006
  0.000   0.002  -0.000   0.000   0.010  -0.001  -0.001  -0.001  -0.018  -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  -0.001  -0.006   0.001   0.005   0.003   0.001
  0.012   0.000   0.000  -0.016  -0.001  -0.001   0.007  -0.006  -0.003   0.029  -0.085  -0.009   0.004   0.003  -0.015   0.041
  0.000   0.010  -0.001  -0.001  -0.022  -0.002   0.034   0.014   0.194   0.142   0.007  -0.021  -0.007  -0.109  -0.078  -0.005
  0.000  -0.001   0.011  -0.001  -0.002  -0.017  -0.114   0.040   0.088   0.022  -0.000   0.069  -0.026  -0.049  -0.014  -0.005
 -0.001  -0.001   0.006   0.007   0.034  -0.114  -5.686   1.127   0.187  -0.539   0.732   3.250  -0.858  -0.145   0.408  -0.563
 -0.004  -0.001  -0.001  -0.006   0.014   0.040   1.127  -3.582  -0.289   0.111  -0.320  -0.856   1.640   0.213  -0.089   0.245
 -0.001  -0.018  -0.005  -0.003   0.194   0.088   0.187  -0.289  -3.857  -0.511  -0.290  -0.145   0.213   1.831   0.371   0.214
 -0.001  -0.011  -0.004   0.029   0.142   0.022  -0.539   0.111  -0.511  -3.341   0.156   0.407  -0.089   0.372   1.458  -0.115
  0.006   0.000  -0.001  -0.085   0.007  -0.000   0.732  -0.320  -0.290   0.156  -3.624  -0.563   0.246   0.214  -0.115   1.658
  0.001   0.001  -0.006  -0.009  -0.021   0.069   3.250  -0.856  -0.145   0.407  -0.563  -1.847   0.583   0.097  -0.273   0.391
  0.003   0.001   0.001   0.004  -0.007  -0.026  -0.858   1.640   0.213  -0.089   0.246   0.583  -0.763  -0.144   0.068  -0.162
  0.001   0.015   0.005   0.003  -0.109  -0.049  -0.145   0.213   1.831   0.372   0.214   0.097  -0.144  -0.824  -0.216  -0.137
  0.001   0.010   0.003  -0.015  -0.078  -0.014   0.408  -0.089   0.371   1.458  -0.115  -0.273   0.068  -0.216  -0.622   0.072
 -0.006  -0.000   0.001   0.041  -0.005  -0.005  -0.563   0.245   0.214  -0.115   1.658   0.391  -0.162  -0.137   0.072  -0.732
 -0.000   0.004   0.002   0.001   0.006   0.002  -0.005   0.003   0.030   0.011   0.067   0.011   0.008  -0.034  -0.020  -0.043
  0.000  -0.002  -0.001  -0.000   0.006   0.001   0.025   0.024  -0.154  -0.114  -0.064  -0.017  -0.011   0.093   0.066   0.034


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.203   6.184   4.947  11.333
  2        0.207   6.191   4.949  11.348
  3        0.206   6.188   4.949  11.343
  4        0.308   6.353   5.046  11.707
  5        0.207   6.191   4.950  11.349
  6        0.204   6.186   4.943  11.332
  7        0.204   6.186   4.946  11.336
  8        0.205   6.188   4.947  11.340
  9        0.200   6.181   4.945  11.327
 10        0.201   6.183   4.947  11.331
 11        0.207   6.192   4.945  11.344
 12        0.203   6.184   4.947  11.334
 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   0.684
 18        0.637   0.048   0.000   0.686
 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        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.684
 25        0.860   1.776   0.000   2.636
 26        0.859   1.769   0.000   2.628
 27        0.859   1.774   0.000   2.633
 28        0.861   1.778   0.000   2.638
 29        0.858   1.768   0.000   2.626
 30        0.860   1.779   0.000   2.640
 31        0.849   1.714   0.000   2.563
 32        0.852   1.723   0.000   2.575
 33        0.851   1.720   0.000   2.570
 34        0.850   1.718   0.000   2.567
 35        0.849   1.715   0.000   2.565
 36        0.849   1.715   0.000   2.564
 37        0.873   1.781   0.000   2.654
 38        0.871   1.775   0.000   2.646
 39        0.873   1.781   0.000   2.654
 40        0.871   1.775   0.000   2.646
 41        0.871   1.776   0.000   2.646
 42        0.874   1.776   0.000   2.650
 43        0.861   1.688   0.000   2.548
 44        0.858   1.683   0.000   2.541
 45        0.860   1.687   0.000   2.547
 46        0.861   1.690   0.000   2.551
 47        0.861   1.690   0.000   2.551
 48        0.860   1.688   0.000   2.547
 49        0.860   1.777   0.000   2.637
 50        0.860   1.778   0.000   2.638
 51        0.860   1.777   0.000   2.637
 52        0.862   1.777   0.000   2.639
 53        0.860   1.771   0.000   2.632
 54        0.860   1.774   0.000   2.634
 55        0.850   1.720   0.000   2.570
 56        0.851   1.720   0.000   2.571
 57        0.850   1.716   0.000   2.567
 58        0.850   1.719   0.000   2.569
 59        0.851   1.718   0.000   2.569
 60        0.850   1.716   0.000   2.566
 61        0.873   1.780   0.000   2.652
 62        0.873   1.781   0.000   2.654
 63        0.873   1.780   0.000   2.653
 64        0.873   1.780   0.000   2.653
 65        0.873   1.780   0.000   2.653
 66        0.873   1.781   0.000   2.654
 67        0.861   1.689   0.000   2.550
 68        0.861   1.689   0.000   2.550
 69        0.861   1.689   0.000   2.550
 70        0.862   1.692   0.000   2.554
 71        0.860   1.687   0.000   2.547
 72        0.861   1.689   0.000   2.550
 73        1.565   3.596   0.000   5.161
 74        1.566   3.577   0.000   5.143
 75        1.564   3.593   0.000   5.158
 76        1.565   3.597   0.000   5.162
 77        1.564   3.597   0.000   5.161
 78        1.568   3.599   0.000   5.167
 79        1.570   3.569   0.000   5.139
 80        1.570   3.575   0.000   5.144
 81        1.570   3.569   0.000   5.139
 82        1.569   3.571   0.000   5.141
 83        1.570   3.572   0.000   5.142
 84        1.570   3.556   0.000   5.126
 85        1.548   3.568   0.000   5.116
 86        1.548   3.578   0.000   5.126
 87        1.549   3.572   0.000   5.121
 88        1.549   3.563   0.000   5.112
 89        1.548   3.571   0.000   5.119
 90        1.554   3.546   0.000   5.100
 91        1.565   3.596   0.000   5.161
 92        1.565   3.596   0.000   5.160
 93        1.564   3.597   0.000   5.162
 94        1.568   3.591   0.000   5.160
 95        1.565   3.594   0.000   5.160
 96        1.565   3.600   0.000   5.165
 97        1.570   3.570   0.000   5.140
 98        1.570   3.570   0.000   5.140
 99        1.570   3.571   0.000   5.141
100        1.570   3.571   0.000   5.141
101        1.570   3.568   0.000   5.137
102        1.569   3.571   0.000   5.140
103        1.548   3.572   0.000   5.121
104        1.549   3.571   0.000   5.120
105        1.548   3.569   0.000   5.117
106        1.548   3.572   0.000   5.119
107        1.548   3.570   0.000   5.118
108        1.548   3.572   0.000   5.120
109        1.603   3.302   0.000   4.905
------------------------------------------------
tot      109.325 290.593  59.461 459.379
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.323  -4.385
  2       -0.030  -0.035  -4.313  -4.378
  3        0.029   0.034   4.315   4.377
  4        0.012   0.017   2.571   2.601
  5        0.029   0.036   4.305   4.371
  6        0.029   0.033   4.311   4.373
  7        0.029   0.033   4.315   4.377
  8        0.029   0.034   4.308   4.371
  9       -0.029  -0.033  -4.329  -4.391
 10       -0.029  -0.034  -4.324  -4.386
 11       -0.029  -0.035  -4.317  -4.380
 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        0.001  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000   0.002   0.000   0.002
 26       -0.001  -0.001   0.000  -0.001
 27        0.001   0.008   0.000   0.008
 28        0.001   0.007   0.000   0.007
 29       -0.001  -0.008   0.000  -0.009
 30       -0.000  -0.005   0.000  -0.005
 31        0.000   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.000
 33        0.000   0.004   0.000   0.004
 34       -0.000   0.004   0.000   0.004
 35       -0.000  -0.004   0.000  -0.004
 36       -0.001  -0.003   0.000  -0.004
 37       -0.000   0.001   0.000   0.001
 38       -0.000  -0.001   0.000  -0.001
 39       -0.000  -0.005   0.000  -0.005
 40       -0.000  -0.006   0.000  -0.006
 41        0.000   0.005   0.000   0.005
 42       -0.000  -0.001   0.000  -0.001
 43       -0.002  -0.009   0.000  -0.011
 44       -0.003  -0.014   0.000  -0.017
 45       -0.002  -0.008   0.000  -0.010
 46       -0.002  -0.009   0.000  -0.011
 47        0.002   0.010   0.000   0.012
 48        0.002   0.011   0.000   0.013
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51       -0.001  -0.006   0.000  -0.007
 52       -0.001  -0.008   0.000  -0.008
 53        0.001   0.004   0.000   0.004
 54        0.001   0.007   0.000   0.007
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.006   0.000  -0.006
 58       -0.000  -0.004   0.000  -0.004
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000   0.004   0.000   0.004
 61        0.000   0.000   0.000   0.000
 62        0.000  -0.000   0.000  -0.000
 63       -0.000   0.002   0.000   0.002
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.006   0.000  -0.007
 66       -0.000  -0.005   0.000  -0.006
 67        0.002   0.010   0.000   0.012
 68        0.002   0.010   0.000   0.012
 69        0.002   0.010   0.000   0.012
 70        0.001   0.007   0.000   0.008
 71       -0.002  -0.009   0.000  -0.011
 72       -0.002  -0.011   0.000  -0.014
 73        0.000   0.012   0.000   0.012
 74       -0.006  -0.027   0.000  -0.033
 75        0.000   0.013   0.000   0.013
 76        0.000   0.014   0.000   0.015
 77       -0.000  -0.011   0.000  -0.012
 78       -0.001  -0.020   0.000  -0.021
 79       -0.003  -0.023   0.000  -0.026
 80       -0.003  -0.026   0.000  -0.029
 81       -0.003  -0.021   0.000  -0.024
 82       -0.003  -0.022   0.000  -0.025
 83        0.003   0.022   0.000   0.025
 84        0.001  -0.012   0.000  -0.011
 85       -0.001   0.001   0.000  -0.000
 86       -0.001  -0.000   0.000  -0.002
 87        0.001   0.001   0.000   0.002
 88       -0.001  -0.005   0.000  -0.007
 89       -0.001  -0.001   0.000  -0.003
 90       -0.002  -0.015   0.000  -0.017
 91       -0.000  -0.012   0.000  -0.012
 92       -0.000  -0.013   0.000  -0.013
 93       -0.000  -0.013   0.000  -0.013
 94       -0.001  -0.012   0.000  -0.013
 95        0.000   0.013   0.000   0.013
 96        0.000   0.014   0.000   0.014
 97        0.003   0.022   0.000   0.025
 98        0.004   0.025   0.000   0.028
 99        0.003   0.023   0.000   0.026
100        0.003   0.019   0.000   0.023
101       -0.003  -0.022   0.000  -0.025
102       -0.004  -0.024   0.000  -0.028
103        0.001   0.000   0.000   0.001
104        0.001   0.002   0.000   0.002
105       -0.001  -0.004   0.000  -0.006
106       -0.001  -0.002   0.000  -0.004
107        0.001  -0.004   0.000  -0.003
108        0.001   0.001   0.000   0.002
109        0.002   0.148   0.000   0.150
------------------------------------------------
tot       -0.030  -0.003  -1.803  -1.837
 
    FORLOC:  cpu time    0.0636: real time    0.0636
    FORNL :  cpu time   18.5300: real time   18.5515
    STRESS:  cpu time   21.8000: real time   21.8268
    FORCOR:  cpu time    0.4609: real time    0.4612
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.91075

 E6    (eV) :    -5.9340
 E8    (eV) :    -2.9767
 % E8        : 33.41
    FORVDW:  cpu time    0.5529: real time    0.5539

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   616.39145   616.39145   616.39145
  Ewald   56397.13182-11484.66745-10848.46838   114.46915   555.19961  -213.28163
  Hartree 66232.00858  4647.89056  5384.51286    57.30600   549.83580  -149.30783
  E(xc)   -2805.66691 -2821.21101 -2821.82251     0.16447    -0.07714    -0.28517
  Local  ************  -509.30797 -1886.59208  -167.70049 -1102.52115   362.74744
  n-local -1584.61162 -1546.17428 -1547.96079     2.66605    -1.10667     0.40780
  augment  1407.12098  1408.37745  1408.22300    -2.35324    -0.71895    -1.18316
  Kinetic  9475.24982  9690.92177  9696.67951    -5.68222    -0.75535     0.47690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.05410    -5.48752    -5.53164     0.01662    -0.01470     0.00529
  -------------------------------------------------------------------------------------
  Total      -5.16777    -3.26702    -4.56857    -1.11365    -0.15854    -0.42036
  in kB      -2.93768    -1.85717    -2.59706    -0.63307    -0.09013    -0.23896
  external pressure =       -2.46 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
 -----------------------------------------------------------------------------------------------
   0.439E+02 0.236E+03 0.724E+03   -.428E+02 -.236E+03 -.722E+03   -.105E+01 -.831E-01 -.223E+01
   -.908E+01 -.213E+03 -.772E+03   0.801E+01 0.213E+03 0.769E+03   0.106E+01 0.674E+00 0.289E+01
   0.503E+02 0.485E+03 -.546E+03   -.489E+02 -.483E+03 0.545E+03   -.137E+01 -.157E+01 0.130E+01
   0.114E+03 -.320E+03 0.427E+03   -.112E+03 0.325E+03 -.430E+03   -.229E+01 -.473E+01 0.249E+01
   -.291E+02 0.747E+03 0.131E+03   0.277E+02 -.745E+03 -.130E+03   0.142E+01 -.208E+01 -.124E+01
   0.272E+02 -.730E+03 -.139E+03   -.260E+02 0.728E+03 0.138E+03   -.116E+01 0.193E+01 0.950E+00
   0.369E+02 0.243E+03 0.684E+03   -.355E+02 -.242E+03 -.682E+03   -.142E+01 -.386E+00 -.208E+01
   -.864E+02 -.232E+03 -.737E+03   0.848E+02 0.231E+03 0.734E+03   0.161E+01 0.236E+00 0.217E+01
   0.330E+02 0.504E+03 -.580E+03   -.319E+02 -.502E+03 0.579E+03   -.112E+01 -.196E+01 0.147E+01
   -.526E+02 -.479E+03 0.588E+03   0.511E+02 0.477E+03 -.586E+03   0.142E+01 0.173E+01 -.179E+01
   -.856E+02 0.810E+03 0.120E+03   0.835E+02 -.808E+03 -.119E+03   0.207E+01 -.219E+01 -.135E+01
   0.515E+02 -.747E+03 -.141E+03   -.504E+02 0.745E+03 0.140E+03   -.106E+01 0.216E+01 0.108E+01
   0.551E+02 -.228E+02 -.417E+02   -.607E+02 0.241E+02 0.428E+02   0.565E+01 -.131E+01 -.108E+01
   -.548E+02 0.267E+02 0.389E+02   0.604E+02 -.280E+02 -.400E+02   -.566E+01 0.131E+01 0.110E+01
   -.539E+02 0.228E+02 -.420E+02   0.595E+02 -.231E+02 0.436E+02   -.566E+01 0.257E+00 -.167E+01
   0.576E+02 -.273E+02 0.400E+02   -.632E+02 0.276E+02 -.417E+02   0.565E+01 -.281E+00 0.170E+01
   -.506E+02 -.447E+02 0.338E+01   0.562E+02 0.462E+02 -.406E+01   -.566E+01 -.152E+01 0.686E+00
   0.546E+02 0.510E+02 0.605E+01   -.603E+02 -.526E+02 -.548E+01   0.570E+01 0.158E+01 -.577E+00
   0.546E+02 -.234E+02 -.412E+02   -.602E+02 0.247E+02 0.423E+02   0.565E+01 -.133E+01 -.106E+01
   -.546E+02 0.242E+02 0.412E+02   0.602E+02 -.256E+02 -.422E+02   -.565E+01 0.133E+01 0.108E+01
   -.560E+02 0.207E+02 -.439E+02   0.616E+02 -.209E+02 0.456E+02   -.565E+01 0.280E+00 -.170E+01
   0.528E+02 -.241E+02 0.395E+02   -.584E+02 0.243E+02 -.412E+02   0.566E+01 -.256E+00 0.168E+01
   -.579E+02 -.444E+02 0.357E+01   0.636E+02 0.459E+02 -.410E+01   -.569E+01 -.151E+01 0.534E+00
   0.553E+02 0.461E+02 0.691E+00   -.609E+02 -.477E+02 -.568E-01   0.566E+01 0.154E+01 -.639E+00
   0.276E+02 -.108E+03 0.242E+02   -.270E+02 0.108E+03 -.246E+02   -.642E+00 -.617E+00 0.446E+00
   -.264E+02 0.121E+03 -.280E+02   0.261E+02 -.121E+03 0.283E+02   0.347E+00 0.560E+00 -.358E+00
   0.304E+02 0.663E+02 0.753E+02   -.299E+02 -.670E+02 -.756E+02   -.549E+00 0.702E+00 0.357E+00
   -.252E+02 -.789E+02 -.857E+02   0.246E+02 0.796E+02 0.860E+02   0.564E+00 -.724E+00 -.321E+00
   -.167E+02 -.207E+02 0.117E+03   0.161E+02 0.206E+02 -.118E+03   0.610E+00 0.111E+00 0.103E+01
   0.209E+02 0.390E+02 -.935E+02   -.204E+02 -.389E+02 0.944E+02   -.545E+00 -.106E+00 -.858E+00
   0.515E+01 -.125E+03 0.113E+03   -.700E+01 0.130E+03 -.115E+03   0.185E+01 -.485E+01 0.183E+01
   -.583E+01 0.136E+03 -.118E+03   0.785E+01 -.141E+03 0.119E+03   -.202E+01 0.502E+01 -.188E+01
   0.849E+01 0.162E+03 0.530E+02   -.103E+02 -.166E+03 -.563E+02   0.185E+01 0.403E+01 0.326E+01
   0.750E+01 -.184E+03 -.811E+02   -.539E+01 0.188E+03 0.843E+02   -.212E+01 -.442E+01 -.315E+01
   0.128E+02 -.347E+02 -.164E+03   -.146E+02 0.338E+02 0.169E+03   0.184E+01 0.905E+00 -.507E+01
   -.322E+02 0.599E+02 0.192E+03   0.340E+02 -.587E+02 -.197E+03   -.184E+01 -.119E+01 0.494E+01
   0.100E+03 -.267E+02 -.875E+02   -.102E+03 0.275E+02 0.879E+02   0.205E+01 -.825E+00 -.406E+00
   -.981E+02 0.404E+02 0.789E+02   0.100E+03 -.412E+02 -.793E+02   -.210E+01 0.870E+00 0.371E+00
   -.971E+02 0.557E+02 -.721E+02   0.992E+02 -.555E+02 0.730E+02   -.207E+01 -.159E+00 -.950E+00
   0.108E+03 -.764E+02 0.586E+02   -.110E+03 0.765E+02 -.597E+02   0.202E+01 -.775E-01 0.110E+01
   -.881E+02 -.793E+02 -.605E+01   0.901E+02 0.799E+02 0.535E+01   -.204E+01 -.634E+00 0.720E+00
   0.912E+02 0.102E+03 0.409E+02   -.933E+02 -.102E+03 -.402E+02   0.215E+01 0.689E+00 -.685E+00
   -.377E+02 -.243E+03 0.663E+02   0.410E+02 0.247E+03 -.694E+02   -.334E+01 -.411E+01 0.311E+01
   0.516E+02 0.259E+03 -.650E+02   -.550E+02 -.263E+03 0.680E+02   0.339E+01 0.359E+01 -.298E+01
   -.389E+02 0.172E+03 0.174E+03   0.423E+02 -.176E+03 -.176E+03   -.336E+01 0.470E+01 0.206E+01
   0.436E+02 -.177E+03 -.183E+03   -.469E+02 0.181E+03 0.185E+03   0.328E+01 -.479E+01 -.189E+01
   -.411E+02 0.708E+02 -.233E+03   0.444E+02 -.701E+02 0.238E+03   -.332E+01 -.687E+00 -.520E+01
   0.578E+02 -.440E+02 0.256E+03   -.614E+02 0.432E+02 -.261E+03   0.350E+01 0.800E+00 0.508E+01
   0.262E+02 -.110E+03 0.248E+02   -.256E+02 0.111E+03 -.253E+02   -.600E+00 -.692E+00 0.499E+00
   -.289E+02 0.113E+03 -.275E+02   0.282E+02 -.114E+03 0.280E+02   0.635E+00 0.660E+00 -.489E+00
   0.259E+02 0.763E+02 0.815E+02   -.253E+02 -.771E+02 -.819E+02   -.598E+00 0.752E+00 0.350E+00
   -.338E+02 -.949E+02 -.111E+03   0.334E+02 0.956E+02 0.111E+03   0.342E+00 -.734E+00 -.643E-01
   -.486E+02 -.242E+02 0.125E+03   0.478E+02 0.244E+02 -.126E+03   0.792E+00 -.189E+00 0.731E+00
   0.315E+02 0.314E+02 -.104E+03   -.309E+02 -.313E+02 0.105E+03   -.583E+00 -.947E-01 -.717E+00
   0.779E+01 -.128E+03 0.114E+03   -.965E+01 0.132E+03 -.116E+03   0.185E+01 -.485E+01 0.187E+01
   -.107E+02 0.132E+03 -.119E+03   0.125E+02 -.137E+03 0.121E+03   -.182E+01 0.478E+01 -.179E+01
   0.613E+01 0.152E+03 0.443E+02   -.803E+01 -.156E+03 -.477E+02   0.191E+01 0.398E+01 0.337E+01
   -.100E+02 -.164E+03 -.558E+02   0.119E+02 0.168E+03 0.590E+02   -.185E+01 -.405E+01 -.328E+01
   -.214E+01 -.307E+02 -.156E+03   0.152E+00 0.300E+02 0.161E+03   0.199E+01 0.690E+00 -.515E+01
   -.284E+01 0.379E+02 0.172E+03   0.471E+01 -.369E+02 -.177E+03   -.187E+01 -.971E+00 0.515E+01
   0.979E+02 -.296E+02 -.864E+02   -.999E+02 0.305E+02 0.867E+02   0.203E+01 -.936E+00 -.333E+00
   -.995E+02 0.326E+02 0.845E+02   0.102E+03 -.335E+02 -.849E+02   -.205E+01 0.893E+00 0.360E+00
   -.104E+03 0.421E+02 -.832E+02   0.106E+03 -.419E+02 0.840E+02   -.211E+01 -.174E+00 -.867E+00
   0.955E+02 -.590E+02 0.655E+02   -.976E+02 0.589E+02 -.665E+02   0.211E+01 0.147E+00 0.967E+00
   -.113E+03 -.817E+02 0.867E+00   0.115E+03 0.826E+02 -.137E+01   -.206E+01 -.812E+00 0.517E+00
   0.103E+03 0.873E+02 0.188E+02   -.105E+03 -.881E+02 -.183E+02   0.202E+01 0.748E+00 -.547E+00
   -.413E+02 -.243E+03 0.626E+02   0.446E+02 0.247E+03 -.657E+02   -.335E+01 -.412E+01 0.316E+01
   0.379E+02 0.246E+03 -.637E+02   -.412E+02 -.251E+03 0.669E+02   0.335E+01 0.409E+01 -.318E+01
   -.402E+02 0.175E+03 0.177E+03   0.436E+02 -.179E+03 -.179E+03   -.336E+01 0.477E+01 0.201E+01
   0.209E+02 -.175E+03 -.214E+03   -.241E+02 0.180E+03 0.215E+03   0.315E+01 -.492E+01 -.127E+01
   -.376E+02 0.634E+02 -.242E+03   0.409E+02 -.627E+02 0.247E+03   -.329E+01 -.709E+00 -.501E+01
   0.157E+02 -.603E+02 0.249E+03   -.191E+02 0.599E+02 -.254E+03   0.344E+01 0.488E+00 0.519E+01
   -.290E+02 -.226E+03 0.273E+02   0.441E+02 0.197E+03 -.149E+02   -.150E+02 0.289E+02 -.125E+02
   0.467E+02 0.243E+03 -.748E+01   -.604E+02 -.213E+03 -.695E+01   0.137E+02 -.307E+02 0.144E+02
   -.329E+02 0.135E+03 0.167E+03   0.477E+02 -.111E+03 -.147E+03   -.148E+02 -.245E+02 -.198E+02
   0.451E+02 -.122E+03 -.200E+03   -.612E+02 0.969E+02 0.182E+03   0.161E+02 0.253E+02 0.181E+02
   -.299E+02 0.880E+02 -.198E+03   0.445E+02 -.838E+02 0.167E+03   -.146E+02 -.414E+01 0.309E+02
   0.811E+02 -.148E+03 0.194E+03   -.101E+03 0.151E+03 -.162E+03   0.196E+02 -.236E+01 -.323E+02
   0.971E+02 -.491E+03 -.245E+02   -.134E+03 0.513E+03 0.280E+02   0.373E+02 -.213E+02 -.354E+01
   -.821E+02 0.535E+03 0.336E+02   0.118E+03 -.558E+03 -.372E+02   -.359E+02 0.233E+02 0.359E+01
   0.964E+02 0.214E+03 0.441E+03   -.134E+03 -.221E+03 -.462E+03   0.372E+02 0.735E+01 0.208E+02
   -.816E+02 -.224E+03 -.450E+03   0.119E+03 0.232E+03 0.470E+03   -.374E+02 -.789E+01 -.199E+02
   0.927E+02 0.294E+03 -.399E+03   -.130E+03 -.309E+03 0.416E+03   0.371E+02 0.150E+02 -.165E+02
   0.163E+01 -.110E+03 0.451E+03   0.345E+02 0.115E+03 -.471E+03   -.361E+02 -.484E+01 0.198E+02
   -.474E+02 -.189E+03 0.331E+03   0.622E+02 0.164E+03 -.327E+03   -.148E+02 0.254E+02 -.359E+01
   0.452E+02 0.203E+03 -.334E+03   -.596E+02 -.178E+03 0.331E+03   0.144E+02 -.251E+02 0.332E+01
   -.419E+02 0.376E+03 0.470E+01   0.567E+02 -.360E+03 0.154E+02   -.148E+02 -.163E+02 -.201E+02
   0.101E+03 -.373E+03 -.771E+02   -.117E+03 0.357E+03 0.598E+02   0.153E+02 0.160E+02 0.174E+02
   -.357E+02 -.203E+03 -.322E+03   0.501E+02 0.214E+03 0.298E+03   -.144E+02 -.105E+02 0.240E+02
   0.182E+02 0.298E+03 0.333E+03   -.339E+02 -.311E+03 -.310E+03   0.158E+02 0.135E+02 -.233E+02
   -.326E+02 -.223E+03 0.183E+02   0.474E+02 0.194E+03 -.603E+01   -.149E+02 0.288E+02 -.123E+02
   0.283E+02 0.235E+03 -.116E+02   -.437E+02 -.206E+03 -.128E+01   0.153E+02 -.285E+02 0.129E+02
   -.294E+02 0.125E+03 0.191E+03   0.444E+02 -.997E+02 -.173E+03   -.151E+02 -.254E+02 -.180E+02
   0.328E+02 -.485E+02 -.294E+03   -.506E+02 0.209E+02 0.278E+03   0.178E+02 0.277E+02 0.161E+02
   -.320E+02 0.974E+02 -.204E+03   0.474E+02 -.941E+02 0.172E+03   -.153E+02 -.326E+01 0.315E+02
   -.102E+02 -.730E+02 0.199E+03   -.437E+01 0.697E+02 -.168E+03   0.146E+02 0.334E+01 -.312E+02
   0.877E+02 -.497E+03 -.332E+02   -.125E+03 0.518E+03 0.370E+02   0.372E+02 -.218E+02 -.378E+01
   -.913E+02 0.499E+03 0.269E+02   0.129E+03 -.520E+03 -.301E+02   -.372E+02 0.215E+02 0.328E+01
   0.881E+02 0.221E+03 0.431E+03   -.126E+03 -.229E+03 -.451E+03   0.374E+02 0.813E+01 0.201E+02
   -.110E+03 -.228E+03 -.468E+03   0.147E+03 0.237E+03 0.487E+03   -.370E+02 -.846E+01 -.197E+02
   0.930E+02 0.262E+03 -.411E+03   -.130E+03 -.276E+03 0.428E+03   0.374E+02 0.133E+02 -.169E+02
   -.114E+03 -.262E+03 0.419E+03   0.151E+03 0.275E+03 -.436E+03   -.373E+02 -.136E+02 0.166E+02
   -.405E+02 -.189E+03 0.325E+03   0.550E+02 0.163E+03 -.321E+03   -.145E+02 0.256E+02 -.389E+01
   0.346E+02 0.197E+03 -.344E+03   -.497E+02 -.171E+03 0.341E+03   0.150E+02 -.260E+02 0.361E+01
   -.440E+02 0.373E+03 -.130E+02   0.584E+02 -.358E+03 0.336E+02   -.144E+02 -.156E+02 -.206E+02
   0.313E+02 -.381E+03 -.173E+01   -.457E+02 0.365E+03 -.185E+02   0.145E+02 0.158E+02 0.203E+02
   -.527E+02 -.173E+03 -.318E+03   0.677E+02 0.181E+03 0.294E+03   -.150E+02 -.848E+01 0.242E+02
   0.505E+02 0.189E+03 0.334E+03   -.655E+02 -.198E+03 -.310E+03   0.150E+02 0.886E+01 -.236E+02
   -.182E+03 -.786E+03 0.417E+03   0.195E+03 0.807E+03 -.426E+03   -.121E+02 -.211E+02 0.899E+01
 -----------------------------------------------------------------------------------------------
   0.221E+01 0.207E+02 -.139E+02   0.227E-12 0.682E-12 -.171E-11   -.222E+01 -.206E+02 0.139E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.60479      3.34540      1.17822         0.006274      0.000452     -0.004346
     -0.22594      4.27711     11.97558        -0.000292      0.008764      0.001319
      0.24332      3.19565      3.07824         0.004058     -0.000475      0.000272
      2.17020      4.63781      9.97385        -0.000932     -0.008319      0.008204
     -2.60678      2.70908     10.90117        -0.002964     -0.000490      0.004086
      4.93812      4.87921      2.28621        -0.001941      0.005158     -0.004158
      9.63318      3.31351      1.21533         0.001384     -0.012604     -0.002076
      6.80444      4.27442     11.96387        -0.003566     -0.000775      0.003612
      7.29233      3.15354      3.11378         0.005189     -0.004406      0.011539
      9.14181      4.41639     10.05287         0.000347     -0.006345     -0.000173
      4.44190      2.69955     10.88070        -0.002262     -0.004843      0.002120
     12.00342      4.91202      2.27891        -0.000682      0.005675     -0.002095
     -0.00002      8.19826      0.41553         0.002788     -0.000714     -0.006550
      2.37833     -0.52701     12.68496         0.002186     -0.007750     -0.000066
      2.36779     -0.08091      0.70738         0.001180      0.005009     -0.007772
     -0.01345      7.68440     12.37906         0.002312     -0.000191     -0.005298
      0.07074      4.42131      6.30562         0.005192     -0.007703     -0.002186
      2.27327      3.16755      6.85335        -0.009334      0.013703      0.004468
      7.02150      8.16321      0.43975        -0.000373     -0.000786      0.003354
      9.40199     -0.58339     12.72902         0.001923      0.001943      0.009000
      9.40768     -0.09720      0.67588         0.002874      0.006395     -0.002795
      7.02830      7.68971     12.44482        -0.003790     -0.004020      0.002813
      7.01891      4.44556      6.34685         0.000093     -0.005073      0.000702
      9.41813      3.15570      6.88683        -0.002683      0.006522     -0.001906
      1.54349      6.73199      0.69702         0.000364     -0.000380     -0.002841
      0.83272      0.93756     12.39611         0.003511     -0.000776     -0.006477
      6.21392      1.05378      0.37653         0.001288      0.004049      0.002261
     -3.87234      6.53741     12.74383         0.000311     -0.000096     -0.004233
     -1.46355      3.93910      7.73433         0.003176     -0.000791      0.002918
      3.83463      3.63354      5.45574        -0.003765      0.000580      0.001734
      2.91381      6.39621      0.44995        -0.000674     -0.000117     -0.001055
     -0.53155      1.26633     12.65695         0.002681     -0.005628     -0.002825
      0.54477      1.04048      0.82534        -0.001467      0.003801     -0.003882
      1.81682      6.56858     12.26399        -0.000230      0.003601      0.002398
     -1.77039      4.01099      5.28624         0.000804     -0.000951     -0.002123
      4.07813      3.62112      7.90924         0.003021     -0.001748      0.001235
      1.04225      7.94992      0.21787        -0.001861      0.000916     -0.005206
      1.33652     -0.27968     12.88375         0.001567      0.000882     -0.003400
      1.32495     -0.03765      0.39567         0.000271      0.003152     -0.004281
      1.02782      7.63846     12.69617        -0.004703      0.000701     -0.005247
     -0.97371      4.13899      6.43391         0.003145     -0.004053      0.005593
      3.31685      3.45796      6.74687        -0.003968     -0.002958      0.006832
      0.61238      5.86013      1.44893         0.000421     -0.003005      0.000463
      1.75632      1.81085     11.61324        -0.009165     -0.010745      0.006879
      5.28246      2.13431      0.77096        -0.002704      0.007803      0.002663
     -2.94482      5.44602     12.37718        -0.001023     -0.000892      0.002149
      2.92110      3.40821      4.31715        -0.001197      0.003094      0.000426
     -0.54993      4.13470      8.88767        -0.011441      0.002452     -0.012613
      8.56136      6.69283      0.72386         0.001230     -0.000382      0.002636
      7.86312      0.88819     12.44944         0.001048      0.000900     -0.000733
     13.26808      1.07210      0.41110        -0.002352      0.000899     -0.001408
      3.17754      6.53238     12.69472        -0.002044      0.002605     -0.000779
      5.45297      3.99359      7.74169         0.003236     -0.004629      0.003208
     10.95186      3.63611      5.46395        -0.001330      0.001583      0.001330
      9.93035      6.34950      0.48256        -0.000261     -0.000683      0.002752
      6.49619      1.23601     12.69572        -0.001945     -0.001723     -0.002038
      7.57916      1.01814      0.80396         0.002416      0.002612     -0.000238
      8.85310      6.57189     12.32361        -0.000883      0.000573     -0.000380
      5.20771      4.00036      5.28985        -0.001340     -0.001045     -0.001047
     11.24827      3.58888      7.90966         0.000188      0.003694     -0.006575
      8.06410      7.91333      0.24652         0.000715     -0.000631      0.001897
      8.36036     -0.33268     12.92612        -0.000183     -0.000486      0.002663
      8.36729     -0.05034      0.35683         0.000300     -0.000882      0.000580
      8.07104      7.64690     12.75722        -0.003052     -0.001357     -0.001527
      5.97058      4.16834      6.45147        -0.000474     -0.003131      0.000743
     10.46249      3.44033      6.76174         0.005267      0.003655     -0.001703
      7.63256      5.82414      1.47926         0.000650     -0.000206      0.003313
      8.79111      1.75393     11.69187         0.002143      0.001713     -0.001497
     12.33705      2.15672      0.78813         0.000100      0.000843     -0.000604
      4.09329      5.41711     12.36464        -0.002698      0.000649      0.002189
     10.01257      3.41731      4.33657        -0.000803      0.002769     -0.000721
      6.39245      4.19810      8.86674        -0.000879     -0.001675      0.002257
      1.05884      4.72585      1.88292        -0.000226      0.000431     -0.007597
      1.33508      2.94884     11.16604        -0.000262      0.008397     -0.008235
      5.72342      3.06164      1.56068        -0.004277     -0.009333      0.003755
     -3.40605      4.49174     11.63579        -0.003576     -0.002203      0.005016
      3.37336      3.61534      3.12150        -0.006684      0.006604     -0.003198
     -1.06325      4.11066     10.06219         0.003171      0.015879      0.004977
     -0.59359      6.22032      1.65290         0.001356      0.007155     -0.009054
      2.94982      1.40515     11.41498         0.004958      0.000713     -0.010031
      4.08030      2.14142      0.34630         0.007927     -0.005339     -0.007596
     -1.73740      5.45802     12.78407         0.001573      0.004778      0.003918
      1.72200      3.02810      4.51790        -0.001663      0.006067      0.004730
      0.70680      4.32780      8.69088         0.014357     -0.002942     -0.005166
      3.49020      5.24275      0.86244        -0.004869      0.003160     -0.002072
     -1.10928      2.42147     12.25122         0.005139      0.005677     -0.008147
      1.12141      1.97877      1.60886        -0.006547      0.005952     -0.009755
      1.24591      5.60520     11.49030         0.004614     -0.001269     -0.000401
     -1.21015      4.25509      4.07989         0.003761      0.000160      0.003446
      3.47479      3.36782      9.09817        -0.000944     -0.001739      0.003155
      8.07803      4.68860      1.91228         0.002309     -0.003941      0.000823
      8.34091      2.88070     11.24161        -0.002081     -0.004677     -0.004425
     12.78843      3.10964      1.53924        -0.002082     -0.000310     -0.001172
      3.61506      4.42750     11.69206        -0.006517     -0.007414      0.011353
     10.45838      3.59153      3.13516         0.007788      0.003613      0.004152
      5.94938      3.99431     10.06420        -0.007946     -0.001681     -0.000197
      6.42986      6.18989      1.68936         0.003824     -0.001425     -0.004528
      9.99848      1.39291     11.49628        -0.001358      0.000991      0.012790
     11.12819      2.14080      0.38541        -0.002492     -0.009958      0.002621
      5.30223      5.44046     12.77005        -0.002180      0.002964     -0.000925
      8.80618      3.06587      4.55432         0.000486      0.006719      0.008797
      7.59970      4.54527      8.65393        -0.000457     -0.008579     -0.002306
     10.50602      5.19815      0.89767        -0.004967     -0.002643      0.007154
      5.92615      2.39175     12.29392         0.002167     -0.004057     -0.002878
      8.14913      1.93791      1.61610        -0.007492     -0.000146     -0.000239
      8.28025      5.63712     11.52997         0.000207     -0.002095     -0.000222
      5.80043      4.19194      4.09098        -0.003802     -0.008421     -0.002574
     10.65744      3.37631      9.10797         0.010377      0.006842      0.007365
      2.93206      5.96313      9.41747         0.012016     -0.001608      0.008911
 -----------------------------------------------------------------------------------
    total drift:                               -0.002467      0.007542      0.000327


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -855.67082585 eV

  energy  without entropy=     -855.67082585  energy(sigma->0) =     -855.67082585
 


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


    POTLOK:  cpu time    0.4736: real time    0.4738


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


 stress matrix after NEB project (eV)
     -5.16777     -1.11365     -0.42036
     -1.11365     -3.26702     -0.15854
     -0.42036     -0.15854     -4.56857
  FORCES: max atom, RMS     0.017205    0.007895
  FORCE total and by dimension    0.082430    0.015879
  Stress total and by dimension    7.818896    5.167767
 writing wavefunctions
     LOOP+:  cpu time  141.2887: real time  141.9376
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.203   6.184   4.947  11.333
  2        0.207   6.191   4.949  11.348
  3        0.206   6.188   4.949  11.343
  4        0.308   6.353   5.046  11.707
  5        0.207   6.191   4.950  11.349
  6        0.204   6.186   4.943  11.332
  7        0.204   6.186   4.946  11.336
  8        0.205   6.188   4.947  11.340
  9        0.200   6.181   4.945  11.327
 10        0.201   6.183   4.947  11.331
 11        0.207   6.192   4.945  11.344
 12        0.203   6.184   4.947  11.334
 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   0.684
 18        0.637   0.048   0.000   0.686
 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        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.684
 25        0.860   1.776   0.000   2.636
 26        0.859   1.769   0.000   2.628
 27        0.859   1.774   0.000   2.633
 28        0.861   1.778   0.000   2.638
 29        0.858   1.768   0.000   2.626
 30        0.860   1.779   0.000   2.640
 31        0.849   1.714   0.000   2.563
 32        0.852   1.723   0.000   2.575
 33        0.851   1.720   0.000   2.570
 34        0.850   1.718   0.000   2.567
 35        0.849   1.715   0.000   2.565
 36        0.849   1.715   0.000   2.564
 37        0.873   1.781   0.000   2.654
 38        0.871   1.775   0.000   2.646
 39        0.873   1.781   0.000   2.654
 40        0.871   1.775   0.000   2.646
 41        0.871   1.776   0.000   2.646
 42        0.874   1.776   0.000   2.650
 43        0.861   1.688   0.000   2.548
 44        0.858   1.683   0.000   2.541
 45        0.860   1.687   0.000   2.547
 46        0.861   1.690   0.000   2.551
 47        0.861   1.690   0.000   2.551
 48        0.860   1.688   0.000   2.547
 49        0.860   1.777   0.000   2.637
 50        0.860   1.778   0.000   2.638
 51        0.860   1.777   0.000   2.637
 52        0.862   1.777   0.000   2.639
 53        0.860   1.771   0.000   2.632
 54        0.860   1.774   0.000   2.634
 55        0.850   1.720   0.000   2.570
 56        0.851   1.720   0.000   2.571
 57        0.850   1.716   0.000   2.567
 58        0.850   1.719   0.000   2.569
 59        0.851   1.718   0.000   2.569
 60        0.850   1.716   0.000   2.566
 61        0.873   1.780   0.000   2.652
 62        0.873   1.781   0.000   2.654
 63        0.873   1.780   0.000   2.653
 64        0.873   1.780   0.000   2.653
 65        0.873   1.780   0.000   2.653
 66        0.873   1.781   0.000   2.654
 67        0.861   1.689   0.000   2.550
 68        0.861   1.689   0.000   2.550
 69        0.861   1.689   0.000   2.550
 70        0.862   1.692   0.000   2.554
 71        0.860   1.687   0.000   2.547
 72        0.861   1.689   0.000   2.550
 73        1.565   3.596   0.000   5.161
 74        1.566   3.577   0.000   5.143
 75        1.564   3.593   0.000   5.158
 76        1.565   3.597   0.000   5.162
 77        1.564   3.597   0.000   5.161
 78        1.568   3.599   0.000   5.167
 79        1.570   3.569   0.000   5.139
 80        1.570   3.575   0.000   5.144
 81        1.570   3.569   0.000   5.139
 82        1.569   3.571   0.000   5.141
 83        1.570   3.572   0.000   5.142
 84        1.570   3.556   0.000   5.126
 85        1.548   3.568   0.000   5.116
 86        1.548   3.578   0.000   5.126
 87        1.549   3.572   0.000   5.121
 88        1.549   3.563   0.000   5.112
 89        1.548   3.571   0.000   5.119
 90        1.554   3.546   0.000   5.100
 91        1.565   3.596   0.000   5.161
 92        1.565   3.596   0.000   5.160
 93        1.564   3.597   0.000   5.162
 94        1.568   3.591   0.000   5.160
 95        1.565   3.594   0.000   5.160
 96        1.565   3.600   0.000   5.165
 97        1.570   3.570   0.000   5.140
 98        1.570   3.570   0.000   5.140
 99        1.570   3.571   0.000   5.141
100        1.570   3.571   0.000   5.141
101        1.570   3.568   0.000   5.137
102        1.569   3.571   0.000   5.140
103        1.548   3.572   0.000   5.121
104        1.549   3.571   0.000   5.120
105        1.548   3.569   0.000   5.117
106        1.548   3.572   0.000   5.119
107        1.548   3.570   0.000   5.118
108        1.548   3.572   0.000   5.120
109        1.603   3.302   0.000   4.905
------------------------------------------------
tot      109.325 290.593  59.461 459.379
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.323  -4.385
  2       -0.030  -0.035  -4.313  -4.378
  3        0.029   0.034   4.315   4.377
  4        0.012   0.017   2.571   2.601
  5        0.029   0.036   4.305   4.371
  6        0.029   0.033   4.311   4.373
  7        0.029   0.033   4.315   4.377
  8        0.029   0.034   4.308   4.371
  9       -0.029  -0.033  -4.329  -4.391
 10       -0.029  -0.034  -4.324  -4.386
 11       -0.029  -0.035  -4.317  -4.380
 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        0.001  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000   0.002   0.000   0.002
 26       -0.001  -0.001   0.000  -0.001
 27        0.001   0.008   0.000   0.008
 28        0.001   0.007   0.000   0.007
 29       -0.001  -0.008   0.000  -0.009
 30       -0.000  -0.005   0.000  -0.005
 31        0.000   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.000
 33        0.000   0.004   0.000   0.004
 34       -0.000   0.004   0.000   0.004
 35       -0.000  -0.004   0.000  -0.004
 36       -0.001  -0.003   0.000  -0.004
 37       -0.000   0.001   0.000   0.001
 38       -0.000  -0.001   0.000  -0.001
 39       -0.000  -0.005   0.000  -0.005
 40       -0.000  -0.006   0.000  -0.006
 41        0.000   0.005   0.000   0.005
 42       -0.000  -0.001   0.000  -0.001
 43       -0.002  -0.009   0.000  -0.011
 44       -0.003  -0.014   0.000  -0.017
 45       -0.002  -0.008   0.000  -0.010
 46       -0.002  -0.009   0.000  -0.011
 47        0.002   0.010   0.000   0.012
 48        0.002   0.011   0.000   0.013
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51       -0.001  -0.006   0.000  -0.007
 52       -0.001  -0.008   0.000  -0.008
 53        0.001   0.004   0.000   0.004
 54        0.001   0.007   0.000   0.007
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.006   0.000  -0.006
 58       -0.000  -0.004   0.000  -0.004
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000   0.004   0.000   0.004
 61        0.000   0.000   0.000   0.000
 62        0.000  -0.000   0.000  -0.000
 63       -0.000   0.002   0.000   0.002
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.006   0.000  -0.007
 66       -0.000  -0.005   0.000  -0.006
 67        0.002   0.010   0.000   0.012
 68        0.002   0.010   0.000   0.012
 69        0.002   0.010   0.000   0.012
 70        0.001   0.007   0.000   0.008
 71       -0.002  -0.009   0.000  -0.011
 72       -0.002  -0.011   0.000  -0.014
 73        0.000   0.012   0.000   0.012
 74       -0.006  -0.027   0.000  -0.033
 75        0.000   0.013   0.000   0.013
 76        0.000   0.014   0.000   0.015
 77       -0.000  -0.011   0.000  -0.012
 78       -0.001  -0.020   0.000  -0.021
 79       -0.003  -0.023   0.000  -0.026
 80       -0.003  -0.026   0.000  -0.029
 81       -0.003  -0.021   0.000  -0.024
 82       -0.003  -0.022   0.000  -0.025
 83        0.003   0.022   0.000   0.025
 84        0.001  -0.012   0.000  -0.011
 85       -0.001   0.001   0.000  -0.000
 86       -0.001  -0.000   0.000  -0.002
 87        0.001   0.001   0.000   0.002
 88       -0.001  -0.005   0.000  -0.007
 89       -0.001  -0.001   0.000  -0.003
 90       -0.002  -0.015   0.000  -0.017
 91       -0.000  -0.012   0.000  -0.012
 92       -0.000  -0.013   0.000  -0.013
 93       -0.000  -0.013   0.000  -0.013
 94       -0.001  -0.012   0.000  -0.013
 95        0.000   0.013   0.000   0.013
 96        0.000   0.014   0.000   0.014
 97        0.003   0.022   0.000   0.025
 98        0.004   0.025   0.000   0.028
 99        0.003   0.023   0.000   0.026
100        0.003   0.019   0.000   0.023
101       -0.003  -0.022   0.000  -0.025
102       -0.004  -0.024   0.000  -0.028
103        0.001   0.000   0.000   0.001
104        0.001   0.002   0.000   0.002
105       -0.001  -0.004   0.000  -0.006
106       -0.001  -0.002   0.000  -0.004
107        0.001  -0.004   0.000  -0.003
108        0.001   0.001   0.000   0.002
109        0.002   0.148   0.000   0.150
------------------------------------------------
tot       -0.030  -0.003  -1.803  -1.837
 

 total amount of memory used by VASP on root node   204126. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30724. 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):      234.420
                            User time (sec):      231.578
                          System time (sec):        2.841
                         Elapsed time (sec):      237.734
  
                   Maximum memory used (kb):      407880.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92647
                          Major page faults:            8
                 Voluntary context switches:         7048
