 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  15:53:33
 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  0.243  0.264  0.091-  87 2.05  81 2.08  77 2.10  85 2.10  73 2.21   3 3.03   6 3.03
   2  0.257  0.736  0.909-  88 2.05  82 2.08  78 2.10  86 2.10  74 2.21   4 3.03   5 3.03
   3  0.111  0.327  0.236-  89 2.05  83 2.08  73 2.10  87 2.10  93 2.20   1 3.03  12 3.03
   4  0.389  0.673  0.764-  90 2.05  84 2.08  74 2.10  88 2.10  94 2.20   2 3.03  11 3.03
   5  0.053  0.591  0.827-  86 2.05  98 2.08  76 2.10 108 2.10  78 2.20  10 3.03   2 3.03
   6  0.447  0.409  0.173-  85 2.05  97 2.08  75 2.10 107 2.10  77 2.20   9 3.03   1 3.03
   7  0.743  0.264  0.091- 105 2.05  99 2.08  95 2.10 103 2.10  91 2.21   9 3.03  12 3.03
   8  0.757  0.736  0.909- 106 2.05 100 2.08  96 2.10 104 2.10  92 2.21  10 3.03  11 3.03
   9  0.611  0.327  0.236- 107 2.05 101 2.08  91 2.10 105 2.10  75 2.20   7 3.03   6 3.03
  10  0.889  0.673  0.764- 108 2.05 102 2.08  92 2.10 106 2.10  76 2.20   8 3.03   5 3.03
  11  0.553  0.591  0.827- 104 2.05  80 2.08  94 2.10  90 2.10  96 2.20   4 3.03   8 3.03
  12  0.947  0.409  0.173- 103 2.05  79 2.08  93 2.10  89 2.10  95 2.20   3 3.03   7 3.03
  13  0.098  0.556  0.034-  37 1.09
  14  0.402  0.444  0.966-  38 1.09
  15  0.180  0.021  0.055-  39 1.09
  16  0.320  0.979  0.945-  40 1.09
  17  0.170  0.534  0.479-  41 1.09
  18  0.330  0.466  0.521-  42 1.09
  19  0.598  0.556  0.034-  61 1.09
  20  0.902  0.444  0.966-  62 1.09
  21  0.680  0.021  0.055-  63 1.09
  22  0.820  0.979  0.945-  64 1.09
  23  0.670  0.534  0.479-  65 1.09
  24  0.830  0.466  0.521-  66 1.09
  25  0.195  0.469  0.055-  37 1.40  31 1.43  43 1.48
  26  0.305  0.531  0.945-  38 1.40  32 1.43  44 1.48
  27  0.461  0.086  0.031-  40 1.40  57 1.43  45 1.48
  28  0.039  0.914  0.969-  39 1.40  58 1.43  46 1.48
  29  0.082  0.555  0.586-  41 1.40  60 1.43  48 1.48
  30  0.418  0.445  0.414-  42 1.40  59 1.43  47 1.48
  31  0.284  0.436  0.036-  85 1.35  38 1.40  25 1.43
  32  0.216  0.564  0.964-  86 1.35  37 1.40  26 1.43
  33  0.066  0.100  0.064-  87 1.35  39 1.40  51 1.43
  34  0.434  0.900  0.936-  88 1.35  40 1.40  52 1.43
  35  0.016  0.464  0.400-  89 1.35  41 1.40  54 1.43
  36  0.484  0.536  0.600-  90 1.35  42 1.40  53 1.43
  37  0.165  0.531  0.019-  13 1.09  32 1.40  25 1.40
  38  0.335  0.469  0.981-  14 1.09  31 1.40  26 1.40
  39  0.101  0.012  0.031-  15 1.09  33 1.40  28 1.40
  40  0.399  0.988  0.969-  16 1.09  34 1.40  27 1.40
  41  0.095  0.519  0.488-  17 1.09  35 1.40  29 1.40
  42  0.405  0.481  0.512-  18 1.09  36 1.40  30 1.40
  43  0.135  0.441  0.113-  79 1.27  73 1.29  25 1.48
  44  0.365  0.559  0.887-  80 1.27  74 1.29  26 1.48
  45  0.414  0.172  0.059-  81 1.27  75 1.29  27 1.48
  46  0.086  0.828  0.941-  82 1.27  76 1.29  28 1.48
  47  0.328  0.387  0.328-  83 1.27  77 1.29  30 1.48
  48  0.172  0.613  0.672-  84 1.27  78 1.29  29 1.48
  49  0.695  0.469  0.055-  61 1.40  55 1.43  67 1.48
  50  0.805  0.531  0.945-  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  0.539  0.914  0.969-  63 1.40  34 1.43  70 1.48
  53  0.582  0.555  0.586-  65 1.40  36 1.43  72 1.48
  54  0.918  0.445  0.414-  66 1.40  35 1.43  71 1.48
  55  0.784  0.436  0.036- 103 1.35  62 1.40  49 1.43
  56  0.716  0.564  0.964- 104 1.35  61 1.40  50 1.43
  57  0.566  0.100  0.064- 105 1.35  63 1.40  27 1.43
  58  0.934  0.900  0.936- 106 1.35  64 1.40  28 1.43
  59  0.516  0.464  0.400- 107 1.35  65 1.40  30 1.43
  60  0.984  0.536  0.600- 108 1.35  66 1.40  29 1.43
  61  0.665  0.531  0.019-  19 1.09  56 1.40  49 1.40
  62  0.835  0.469  0.981-  20 1.09  55 1.40  50 1.40
  63  0.601  0.012  0.031-  21 1.09  57 1.40  52 1.40
  64  0.899  0.988  0.969-  22 1.09  58 1.40  51 1.40
  65  0.595  0.519  0.488-  23 1.09  59 1.40  53 1.40
  66  0.905  0.481  0.512-  24 1.09  60 1.40  54 1.40
  67  0.635  0.441  0.113-  97 1.27  91 1.29  49 1.48
  68  0.865  0.559  0.887-  98 1.27  92 1.29  50 1.48
  69  0.914  0.172  0.059-  99 1.27  93 1.29  51 1.48
  70  0.586  0.828  0.941- 100 1.27  94 1.29  52 1.48
  71  0.828  0.387  0.328- 101 1.27  95 1.29  54 1.48
  72  0.672  0.613  0.672- 102 1.27  96 1.29  53 1.48
  73  0.163  0.384  0.147-  43 1.29   3 2.10   1 2.21
  74  0.337  0.616  0.853-  44 1.29   4 2.10   2 2.21
  75  0.471  0.263  0.116-  45 1.29   6 2.10   9 2.20
  76  0.029  0.737  0.884-  46 1.29   5 2.10  10 2.20
  77  0.340  0.353  0.237-  47 1.29   1 2.10   6 2.20
  78  0.160  0.647  0.763-  48 1.29   2 2.10   5 2.20
  79  0.057  0.472  0.127-  43 1.27  12 2.08
  80  0.443  0.528  0.873-  44 1.27  11 2.08
  81  0.321  0.156  0.028-  45 1.27   1 2.08
  82  0.179  0.844  0.972-  46 1.27   2 2.08
  83  0.243  0.372  0.344-  47 1.27   3 2.08
  84  0.257  0.628  0.656-  48 1.27   4 2.08
  85  0.319  0.375  0.066-  31 1.35   6 2.05   1 2.10
  86  0.181  0.625  0.934-  32 1.35   5 2.05   2 2.10
  87  0.131  0.191  0.124-  33 1.35   1 2.05   3 2.10
  88  0.369  0.809  0.876-  34 1.35   2 2.05   4 2.10
  89  0.036  0.433  0.309-  35 1.35   3 2.05  12 2.10
  90  0.464  0.567  0.691-  36 1.35   4 2.05  11 2.10
  91  0.663  0.384  0.147-  67 1.29   9 2.10   7 2.21
  92  0.837  0.616  0.853-  68 1.29  10 2.10   8 2.21
  93  0.971  0.263  0.116-  69 1.29  12 2.10   3 2.20
  94  0.529  0.737  0.884-  70 1.29  11 2.10   4 2.20
  95  0.840  0.353  0.237-  71 1.29   7 2.10  12 2.20
  96  0.660  0.647  0.763-  72 1.29   8 2.10  11 2.20
  97  0.557  0.472  0.127-  67 1.27   6 2.08
  98  0.943  0.528  0.873-  68 1.27   5 2.08
  99  0.821  0.156  0.028-  69 1.27   7 2.08
 100  0.679  0.844  0.972-  70 1.27   8 2.08
 101  0.743  0.372  0.344-  71 1.27   9 2.08
 102  0.757  0.628  0.656-  72 1.27  10 2.08
 103  0.819  0.375  0.067-  55 1.35  12 2.05   7 2.10
 104  0.681  0.625  0.934-  56 1.35  11 2.05   8 2.10
 105  0.631  0.191  0.124-  57 1.35   7 2.05   9 2.10
 106  0.869  0.809  0.876-  58 1.35   8 2.05  10 2.10
 107  0.536  0.433  0.309-  59 1.35   9 2.05   6 2.10
 108  0.964  0.567  0.691-  60 1.35  10 2.05   5 2.10
 

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
  0.017737  0.019188  0.033245      2.000000
 -0.017740  0.013714  0.023741      2.000000
  0.017736 -0.013712  0.014257      2.000000
 -0.017741 -0.019186  0.004753      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 =    108
   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=  16941
   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  36
 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 =     576.0000    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.               =      26.10       176.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.964302  1.822267 12.651771  0.929879
  Thomas-Fermi vector in A             =   2.093922
 
 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           62
 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 :     2818.43
      direct lattice vectors                 reciprocal lattice vectors
    14.093464642 -0.001207493  0.001358527     0.070953979  0.010947684  0.019007150
    -2.344720353 15.198103422 -0.000883778     0.000001977  0.065800197  0.037975896
    -2.353181335 -7.594271260 13.158588715    -0.000007325  0.000003289  0.075996580

  length of vectors
    14.093464759 15.377908243 15.373967456     0.074267023  0.075972591  0.075996580


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2818.43
      direct lattice vectors                 reciprocal lattice vectors
    14.093464642 -0.001207493  0.001358527     0.070953979  0.010947684  0.019007150
    -2.344720353 15.198103422 -0.000883778     0.000001977  0.065800197  0.037975896
    -2.353181335 -7.594271260 13.158588715    -0.000007325  0.000003289  0.075996580

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01773716  0.01918779  0.03324491       0.250
  -0.01773983  0.01371395  0.02374133       0.250
   0.01773617 -0.01371231  0.01425696       0.250
  -0.01774082 -0.01918615  0.00475338       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) 
   0.24268902  0.26383184  0.09129653
   0.25731382  0.73616876  0.90870315
   0.11079881  0.32742796  0.23608982
   0.38920283  0.67257396  0.76390986
   0.05299485  0.59141268  0.82749837
   0.44700676  0.40858830  0.17250207
   0.74268820  0.26383212  0.09129658
   0.75731360  0.73616838  0.90870321
   0.61079799  0.32742823  0.23608988
   0.88920261  0.67257358  0.76390992
   0.55299474  0.59141295  0.82749842
   0.94700665  0.40858858  0.17250213
   0.09751958  0.55558968  0.03428396
   0.40248236  0.44441054  0.96571496
   0.18027238  0.02115664  0.05542113
   0.31973210  0.97884493  0.94458311
   0.16962334  0.53436619  0.47875665
   0.33037557  0.46562783  0.52124303
   0.59751866  0.55558930  0.03428402
   0.90248083  0.44441082  0.96571502
   0.68027227  0.02115691  0.05542118
   0.81973210  0.97884586  0.94458317
   0.66962312  0.53436581  0.47875670
   0.83037636  0.46562848  0.52124385
   0.19546787  0.46884062  0.05489561
   0.30453110  0.53116074  0.94510559
   0.46108924  0.08607135  0.03119253
   0.03891223  0.91393077  0.96881019
   0.08195519  0.55496418  0.58608178
   0.41804263  0.44503182  0.41391790
   0.28360763  0.43614961  0.03575385
   0.21639720  0.56385249  0.96424355
   0.06558007  0.09956399  0.06379475
   0.43442572  0.90043692  0.93620949
   0.01575327  0.46419082  0.40039011
   0.48424817  0.53580763  0.59961185
   0.16467950  0.53123969  0.01886644
   0.33532301  0.46875894  0.98113324
   0.10094760  0.01230970  0.03114876
   0.39905646  0.98769291  0.96885624
   0.09475477  0.51889608  0.48765335
   0.40524480  0.48109916  0.51234481
   0.13463890  0.44082157  0.11271776
   0.36536494  0.55918007  0.88728268
   0.41431106  0.17192375  0.05916889
   0.08569309  0.82807893  0.94083231
   0.32832462  0.38715008  0.32805920
   0.17167456  0.61284713  0.67193896
   0.69546757  0.46884051  0.05489491
   0.80453129  0.53115932  0.94510488
   0.96109115  0.08607097  0.03119259
   0.53891171  0.91393208  0.96881101
   0.58195437  0.55496445  0.58608184
   0.91804252  0.44503209  0.41391795
   0.78360681  0.43614988  0.03575390
   0.71639557  0.56385210  0.96424361
   0.56558168  0.09956257  0.06379405
   0.93442441  0.90043851  0.93620954
   0.51575316  0.46419110  0.40039017
   0.98424787  0.53580752  0.59961114
   0.66467868  0.53123996  0.01886650
   0.83532282  0.46875949  0.98113253
   0.60094910  0.01231035  0.03114958
   0.89905635  0.98769318  0.96885629
   0.59475455  0.51889569  0.48765341
   0.90524458  0.48109878  0.51234487
   0.63463771  0.44082109  0.11271630
   0.86536421  0.55918006  0.88728349
   0.91431136  0.17192298  0.05916819
   0.58569328  0.82808024  0.94083313
   0.82832451  0.38715036  0.32805926
   0.67167464  0.61284778  0.67193977
   0.16319797  0.38410452  0.14710603
   0.33680708  0.61590128  0.85289745
   0.47123860  0.26300218  0.11579982
   0.02876449  0.73699794  0.88419758
   0.33969109  0.35272941  0.23694412
   0.16031028  0.64726932  0.76305708
   0.05661345  0.47186878  0.12741869
   0.44339040  0.52813013  0.87258023
   0.32076840  0.15560742  0.02813309
   0.17923801  0.84439412  0.97186583
   0.24294835  0.37242176  0.34438869
   0.25705215  0.62757752  0.65561099
   0.31907915  0.37538263  0.06649864
   0.18092419  0.62461666  0.93350104
   0.13145261  0.19103981  0.12449437
   0.36855069  0.80896128  0.87550759
   0.03586701  0.43337239  0.30887691
   0.46413154  0.56662728  0.69112353
   0.66319644  0.38410206  0.14710457
   0.83680656  0.61589985  0.85289675
   0.97123942  0.26300377  0.11579988
   0.52876427  0.73699756  0.88419763
   0.83969087  0.35272903  0.23694418
   0.66030897  0.64727091  0.76305713
   0.55661222  0.47187009  0.12741950
   0.94338898  0.52813106  0.87258029
   0.82076717  0.15560873  0.02813391
   0.67923951  0.84439478  0.97186665
   0.74294824  0.37242204  0.34438874
   0.75705133  0.62757780  0.65561105
   0.81907860  0.37538300  0.06650022
   0.68092337  0.62461693  0.93350109
   0.63145340  0.19104046  0.12449519
   0.86855058  0.80896155  0.87550764
   0.53586679  0.43337201  0.30887697
   0.96413233  0.56662793  0.69112434
 
 position of ions in cartesian coordinates  (Angst):
   2.58688000  3.31612000  1.20143000
  -0.23801000  4.28712000 11.95695000
   0.23825000  3.18322000  3.10647000
   2.11060000  4.42004000 10.05191000
  -2.58707000  2.70404000 10.88826000
   4.93592000  4.89920000  2.27013000
   9.63360000  3.31552000  1.20211000
   6.80872000  4.28651000 11.95763000
   7.28497000  3.18262000  3.10715000
   9.15733000  4.41943000 10.05259000
   4.45966000  2.70344000 10.88894000
  11.98265000  4.89860000  2.27081000
  -0.00899000  8.18343000  0.45077000
   2.35785000 -0.58019000 12.70760000
   2.36064000 -0.09956000  0.72949000
  -0.01176000  7.70278000 12.42895000
   0.01104000  4.48534000  6.29952000
   2.33779000  3.11780000  6.85886000
   7.03773000  8.18282000  0.45145000
   9.40456000 -0.58079000 12.70828000
   9.40737000 -0.10016000  0.73017000
   7.03497000  7.70219000 12.42963000
   7.05777000  4.48473000  6.30020000
   9.38453000  3.11720000  6.85955000
   1.52634000  6.70836000  0.72220000
   0.82247000  0.89488000 12.43620000
   6.22313000  1.07068000  0.41100000
  -3.87429000  6.53256000 12.74742000
  -1.52536000  3.98344000  7.71163000
   3.87417000  3.61973000  5.44675000
   2.89023000  6.35678000  0.47047000
  -0.54133000  1.24650000 12.68788000
   0.54068000  1.02863000  0.83945000
   1.80822000  6.57458000 12.31899000
  -1.80857000  4.01413000  5.26818000
   4.15742000  3.58906000  7.89023000
   1.03090000  7.93036000  0.24801000
   1.31797000 -0.32715000 12.91037000
   1.32054000 -0.04959000  0.41000000
   1.02833000  7.65282000 12.74845000
  -1.02878000  4.18275000  6.41650000
   3.37762000  3.42042000  6.74186000
   0.59868000  5.84348000  1.48300000
   1.75020000  1.75977000 11.67539000
   5.29673000  2.16307000  0.77899000
  -2.94785000  5.44019000 12.37941000
   2.94749000  3.39218000  4.31690000
  -0.59866000  4.21102000  8.84146000
   8.57307000  6.70776000  0.72287000
   7.86921000  0.89426000 12.43687000
  13.26989000  1.07007000  0.41168000
   3.17243000  6.53197000 12.74811000
   5.52136000  3.98284000  7.71231000
  10.92090000  3.61913000  5.44743000
   9.93695000  6.35618000  0.47115000
   6.50538000  1.24589000 12.68856000
   7.58744000  1.02801000  0.84012000
   8.85493000  6.57400000 12.31967000
   5.23816000  4.01353000  5.26886000
  11.20415000  3.58846000  7.89090000
   8.07762000  7.92976000  0.24869000
   8.36470000 -0.32774000 12.91104000
   8.36729000 -0.05019000  0.41069000
   8.07506000  7.65222000 12.74913000
   6.01795000  4.18214000  6.41718000
  10.42435000  3.41981000  6.74254000
   7.64540000  5.84288000  1.48366000
   8.79692000  1.75916000 11.67608000
  12.34347000  2.16246000  0.77966000
   4.09888000  5.43960000 12.38010000
   9.99422000  3.39158000  4.31758000
   6.44807000  4.21042000  8.84215000
   1.05324000  4.72030000  1.93559000
   1.29564000  2.88299000 11.22284000
   5.75222000  3.11715000  1.52417000
  -3.40334000  4.48610000 11.63418000
   3.40280000  3.56099000  3.11800000
  -1.05395000  4.04221000 10.04040000
  -0.60836000  6.20379000  1.67631000
   2.95725000  1.39943000 11.48206000
   4.08968000  2.15090000  0.37049000
  -1.74076000  5.45236000 12.78788000
   1.74035000  3.04443000  4.53167000
   0.60849000  4.55879000  8.62671000
   3.46028000  5.19971000  0.87513000
  -1.11140000  2.40351000 12.28325000
   1.11173000  1.95784000  1.63818000
   1.23714000  5.64539000 11.52023000
  -1.23749000  4.24070000  4.06405000
   3.58630000  3.36252000  9.09434000
   8.09996000  4.71967000  1.93625000
   8.34237000  2.88237000 11.22351000
  12.79896000  3.11657000  1.52485000
   3.64339000  4.48549000 11.63486000
  10.44953000  3.56038000  3.11868000
   5.99276000  4.04163000 10.04108000
   6.43835000  6.20320000  1.67700000
  10.00396000  1.39884000 11.48274000
  11.13639000  2.15031000  0.37118000
   5.30599000  5.45176000 12.78857000
   8.78708000  3.04383000  4.53235000
   7.65521000  4.55819000  8.62739000
  10.50700000  5.19910000  0.87583000
   5.93532000  2.40291000 12.28393000
   8.15847000  1.95724000  1.63887000
   8.28387000  5.64479000 11.52091000
   5.80924000  4.24009000  4.06473000
  10.63304000  3.36192000  9.09503000
 


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


 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   204004. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30602. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     103488. kBytes
 
     INWAV:  cpu time   13.4768: real time   13.5604
 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         1070 (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    0.0055: real time    0.0055


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


    POTLOK:  cpu time    0.4596: real time    0.4598
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   17.7114: real time   17.7452
    CORREC:  cpu time    5.8085: real time    5.8157
    CHARGE:  cpu time    1.3094: real time    1.3142
    --------------------------------------------
      LOOP:  cpu time   25.3543: real time   25.4024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8409404E+03  (-0.4771781E-08)
 number of electron     576.0000004 magnetization       0.0000000
 augmentation part      116.6389892 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       605.30692778
  Ewald energy   TEWEN  =     33554.75829876
  -Hartree energ DENC   =    -75389.11350116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2552.87165405
  PAW double counting   =     60289.88848281   -61043.40670513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8492.25109262
  atomic energy  EATOM  =     47081.00550931
  ---------------------------------------------------
  free energy    TOTEN  =      -840.94042622 eV

  energy without entropy =     -840.94042622  energy(sigma->0) =     -840.94042622


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




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


    POTLOK:  cpu time    0.4674: real time    0.4678
    SETDIJ:  cpu time    0.0236: real time    0.0236
    TRIAL :  cpu time   17.7521: real time   17.8263
    CORREC:  cpu time    5.8656: real time    5.8799
    CHARGE:  cpu time    1.3438: real time    1.3459
    --------------------------------------------
      LOOP:  cpu time   25.4537: real time   25.5449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2633897E-08  (-0.5020917E-08)
 number of electron     576.0000004 magnetization       0.0000000
 augmentation part      116.6389893 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       605.30692778
  Ewald energy   TEWEN  =     33554.75829876
  -Hartree energ DENC   =    -75389.11234948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2552.87159235
  PAW double counting   =     60289.89525077   -61043.41340143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8492.25225427
  atomic energy  EATOM  =     47081.00550931
  ---------------------------------------------------
  free energy    TOTEN  =      -840.94042621 eV

  energy without entropy =     -840.94042621  energy(sigma->0) =     -840.94042621


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


  average scaling for gradient   1.0249


 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 -75.8831       2 -75.8831       3 -75.8862       4 -75.8862       5 -75.8880
       6 -75.8879       7 -75.8830       8 -75.8830       9 -75.8861      10 -75.8862
      11 -75.8880      12 -75.8879      13 -39.2572      14 -39.2573      15 -39.2566
      16 -39.2567      17 -39.2577      18 -39.2575      19 -39.2572      20 -39.2575
      21 -39.2568      22 -39.2567      23 -39.2577      24 -39.2576      25 -56.5200
      26 -56.5199      27 -56.5184      28 -56.5184      29 -56.5200      30 -56.5199
      31 -57.5059      32 -57.5060      33 -57.5046      34 -57.5046      35 -57.5061
      36 -57.5061      37 -56.0550      38 -56.0548      39 -56.0535      40 -56.0536
      41 -56.0550      42 -56.0551      43 -59.2092      44 -59.2093      45 -59.2076
      46 -59.2077      47 -59.2084      48 -59.2084      49 -56.5200      50 -56.5200
      51 -56.5184      52 -56.5184      53 -56.5199      54 -56.5200      55 -57.5059
      56 -57.5061      57 -57.5045      58 -57.5046      59 -57.5060      60 -57.5062
      61 -56.0550      62 -56.0549      63 -56.0535      64 -56.0536      65 -56.0550
      66 -56.0551      67 -59.2092      68 -59.2092      69 -59.2076      70 -59.2076
      71 -59.2084      72 -59.2084      73 -78.1366      74 -78.1367      75 -78.1366
      76 -78.1365      77 -78.1368      78 -78.1367      79 -77.8031      80 -77.8032
      81 -77.8024      82 -77.8024      83 -77.8034      84 -77.8034      85 -77.6521
      86 -77.6523      87 -77.6510      88 -77.6510      89 -77.6534      90 -77.6535
      91 -78.1366      92 -78.1367      93 -78.1365      94 -78.1365      95 -78.1367
      96 -78.1367      97 -77.8031      98 -77.8032      99 -77.8023     100 -77.8024
     101 -77.8033     102 -77.8034     103 -77.6521     104 -77.6524     105 -77.6509
     106 -77.6509     107 -77.6534     108 -77.6535
 
 
 
 E-fermi :  -1.4543     XC(G=0):  -4.5751     alpha+bet : -3.6582


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6351      1.00000
      5     -51.6321      1.00000
      6     -51.6321      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4438      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3784      1.00000
     18     -51.3784      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9042      1.00000
     24     -46.9042      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5144      1.00000
     38     -24.5134      1.00000
     39     -24.4852      1.00000
     40     -24.4821      1.00000
     41     -24.4443      1.00000
     42     -24.4437      1.00000
     43     -24.4109      1.00000
     44     -24.4068      1.00000
     45     -24.3949      1.00000
     46     -24.3942      1.00000
     47     -24.3900      1.00000
     48     -24.3882      1.00000
     49     -22.6133      1.00000
     50     -22.6012      1.00000
     51     -22.5929      1.00000
     52     -22.5882      1.00000
     53     -22.5839      1.00000
     54     -22.5778      1.00000
     55     -22.5706      1.00000
     56     -22.5296      1.00000
     57     -22.5177      1.00000
     58     -22.5158      1.00000
     59     -22.5103      1.00000
     60     -22.4971      1.00000
     61     -22.0746      1.00000
     62     -22.0669      1.00000
     63     -22.0635      1.00000
     64     -22.0591      1.00000
     65     -22.0556      1.00000
     66     -22.0536      1.00000
     67     -22.0503      1.00000
     68     -22.0467      1.00000
     69     -22.0409      1.00000
     70     -22.0365      1.00000
     71     -22.0229      1.00000
     72     -22.0186      1.00000
     73     -18.3358      1.00000
     74     -18.3344      1.00000
     75     -18.3288      1.00000
     76     -18.3184      1.00000
     77     -18.3128      1.00000
     78     -18.3119      1.00000
     79     -16.4902      1.00000
     80     -16.4861      1.00000
     81     -16.4840      1.00000
     82     -16.4725      1.00000
     83     -16.4692      1.00000
     84     -16.4682      1.00000
     85     -15.1125      1.00000
     86     -15.0903      1.00000
     87     -15.0730      1.00000
     88     -15.0705      1.00000
     89     -15.0425      1.00000
     90     -15.0398      1.00000
     91     -13.9214      1.00000
     92     -13.9195      1.00000
     93     -13.9152      1.00000
     94     -13.9134      1.00000
     95     -13.9063      1.00000
     96     -13.8852      1.00000
     97     -12.2232      1.00000
     98     -12.1656      1.00000
     99     -12.1634      1.00000
    100     -12.1530      1.00000
    101     -12.1467      1.00000
    102     -12.1309      1.00000
    103     -11.8607      1.00000
    104     -11.8339      1.00000
    105     -11.8296      1.00000
    106     -11.8107      1.00000
    107     -11.7767      1.00000
    108     -11.7525      1.00000
    109     -11.3403      1.00000
    110     -11.2297      1.00000
    111     -11.1433      1.00000
    112     -11.1363      1.00000
    113     -10.9789      1.00000
    114     -10.9534      1.00000
    115     -10.3994      1.00000
    116     -10.3431      1.00000
    117     -10.3281      1.00000
    118     -10.3000      1.00000
    119     -10.2030      1.00000
    120     -10.1954      1.00000
    121     -10.0895      1.00000
    122     -10.0699      1.00000
    123     -10.0269      1.00000
    124      -9.9632      1.00000
    125      -9.9237      1.00000
    126      -9.9089      1.00000
    127      -9.7262      1.00000
    128      -9.6990      1.00000
    129      -9.6785      1.00000
    130      -9.6592      1.00000
    131      -9.6217      1.00000
    132      -9.5709      1.00000
    133      -9.3403      1.00000
    134      -9.3126      1.00000
    135      -9.3103      1.00000
    136      -9.2899      1.00000
    137      -9.2682      1.00000
    138      -9.2327      1.00000
    139      -9.0436      1.00000
    140      -9.0374      1.00000
    141      -9.0038      1.00000
    142      -8.9976      1.00000
    143      -8.9850      1.00000
    144      -8.9292      1.00000
    145      -8.8098      1.00000
    146      -8.7464      1.00000
    147      -8.7411      1.00000
    148      -8.7126      1.00000
    149      -8.6878      1.00000
    150      -8.6557      1.00000
    151      -8.6403      1.00000
    152      -8.6302      1.00000
    153      -8.6110      1.00000
    154      -8.5977      1.00000
    155      -8.5680      1.00000
    156      -8.4272      1.00000
    157      -8.4111      1.00000
    158      -8.3787      1.00000
    159      -8.3217      1.00000
    160      -8.2612      1.00000
    161      -8.2505      1.00000
    162      -8.2378      1.00000
    163      -7.8167      1.00000
    164      -7.7862      1.00000
    165      -7.7629      1.00000
    166      -7.7211      1.00000
    167      -7.6945      1.00000
    168      -7.6763      1.00000
    169      -7.6653      1.00000
    170      -7.6575      1.00000
    171      -7.5666      1.00000
    172      -7.5524      1.00000
    173      -7.5441      1.00000
    174      -7.5436      1.00000
    175      -7.4434      1.00000
    176      -7.4253      1.00000
    177      -7.4198      1.00000
    178      -7.3914      1.00000
    179      -7.3760      1.00000
    180      -7.3457      1.00000
    181      -7.1310      1.00000
    182      -7.1300      1.00000
    183      -7.0886      1.00000
    184      -7.0534      1.00000
    185      -7.0474      1.00000
    186      -6.9755      1.00000
    187      -6.5619      1.00000
    188      -6.5400      1.00000
    189      -6.5350      1.00000
    190      -6.5076      1.00000
    191      -6.5071      1.00000
    192      -6.4892      1.00000
    193      -6.1286      1.00000
    194      -6.0601      1.00000
    195      -6.0429      1.00000
    196      -6.0089      1.00000
    197      -5.9777      1.00000
    198      -5.9414      1.00000
    199      -5.8829      1.00000
    200      -5.8118      1.00000
    201      -5.7985      1.00000
    202      -5.7392      1.00000
    203      -5.7104      1.00000
    204      -5.6869      1.00000
    205      -5.5180      1.00000
    206      -5.5009      1.00000
    207      -5.4847      1.00000
    208      -5.3784      1.00000
    209      -5.3477      1.00000
    210      -5.3401      1.00000
    211      -5.2845      1.00000
    212      -5.2515      1.00000
    213      -5.2137      1.00000
    214      -5.1895      1.00000
    215      -5.1680      1.00000
    216      -5.1068      1.00000
    217      -5.0918      1.00000
    218      -5.0852      1.00000
    219      -5.0762      1.00000
    220      -5.0575      1.00000
    221      -5.0508      1.00000
    222      -5.0234      1.00000
    223      -4.8920      1.00000
    224      -4.8673      1.00000
    225      -4.8486      1.00000
    226      -4.8352      1.00000
    227      -4.7859      1.00000
    228      -4.7391      1.00000
    229      -4.6897      1.00000
    230      -4.6383      1.00000
    231      -4.5619      1.00000
    232      -4.5376      1.00000
    233      -4.5089      1.00000
    234      -4.4793      1.00000
    235      -4.4200      1.00000
    236      -4.3872      1.00000
    237      -4.3657      1.00000
    238      -4.3494      1.00000
    239      -4.2825      1.00000
    240      -4.2654      1.00000
    241      -4.1949      1.00000
    242      -4.1913      1.00000
    243      -4.0951      1.00000
    244      -3.9934      1.00000
    245      -3.9698      1.00000
    246      -3.9349      1.00000
    247      -3.9181      1.00000
    248      -3.9035      1.00000
    249      -3.8930      1.00000
    250      -3.8774      1.00000
    251      -3.8672      1.00000
    252      -3.8317      1.00000
    253      -3.6710      1.00000
    254      -3.6416      1.00000
    255      -3.6095      1.00000
    256      -3.5742      1.00000
    257      -3.5196      1.00000
    258      -3.5091      1.00000
    259      -3.4807      1.00000
    260      -3.4610      1.00000
    261      -3.4340      1.00000
    262      -3.4096      1.00000
    263      -3.4000      1.00000
    264      -3.3600      1.00000
    265      -3.2385      1.00000
    266      -3.1505      1.00000
    267      -3.1080      1.00000
    268      -3.0469      1.00000
    269      -3.0134      1.00000
    270      -2.9356      1.00000
    271      -2.6515      1.00000
    272      -2.6111      1.00000
    273      -2.5966      1.00000
    274      -2.5567      1.00000
    275      -2.5157      1.00000
    276      -2.4872      1.00000
    277      -2.4490      1.00000
    278      -2.3774      1.00000
    279      -2.3613      1.00000
    280      -2.3165      1.00000
    281      -2.2682      1.00000
    282      -2.2274      1.00000
    283      -1.6989      1.00000
    284      -1.6577      1.00000
    285      -1.6145      1.00000
    286      -1.5675      1.00000
    287      -1.5382      1.00000
    288      -1.5249      1.00000
    289      -0.3054      0.00000
    290      -0.2586      0.00000
    291      -0.2171      0.00000
    292      -0.1966      0.00000
    293      -0.1819      0.00000
    294      -0.1635      0.00000
    295       0.4143      0.00000
    296       0.4570      0.00000
    297       0.4835      0.00000
    298       0.5094      0.00000
    299       0.5237      0.00000
    300       0.5502      0.00000
    301       0.5592      0.00000
    302       0.6068      0.00000
    303       0.6356      0.00000
    304       0.6623      0.00000
    305       0.6670      0.00000
    306       0.6942      0.00000
    307       0.7987      0.00000
    308       0.8317      0.00000
    309       0.8623      0.00000
    310       0.8842      0.00000
    311       0.8877      0.00000
    312       0.9117      0.00000
    313       0.9623      0.00000
    314       0.9897      0.00000
    315       1.0052      0.00000
    316       1.0119      0.00000
    317       1.0379      0.00000
    318       1.0669      0.00000
    319       1.5859      0.00000
    320       1.6055      0.00000
    321       1.6212      0.00000
    322       1.6213      0.00000
    323       1.6682      0.00000
    324       1.6870      0.00000
    325       1.7538      0.00000
    326       1.7737      0.00000
    327       1.8012      0.00000
    328       1.8538      0.00000
    329       1.8619      0.00000
    330       1.9185      0.00000
    331       1.9791      0.00000
    332       1.9873      0.00000
    333       2.0868      0.00000
    334       2.1146      0.00000
    335       2.1559      0.00000
    336       2.1969      0.00000
    337       2.2448      0.00000
    338       2.2763      0.00000
    339       2.2922      0.00000
    340       2.3356      0.00000
    341       2.3437      0.00000
    342       2.4341      0.00000
    343       2.6848      0.00000
    344       2.7977      0.00000
    345       2.9289      0.00000
    346       3.0282      0.00000
    347       3.1499      0.00000
    348       3.2180      0.00000
    349       3.2624      0.00000
    350       3.4902      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6351      1.00000
      5     -51.6321      1.00000
      6     -51.6321      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4438      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3784      1.00000
     18     -51.3784      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9042      1.00000
     24     -46.9042      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5153      1.00000
     38     -24.5125      1.00000
     39     -24.4840      1.00000
     40     -24.4834      1.00000
     41     -24.4454      1.00000
     42     -24.4426      1.00000
     43     -24.4095      1.00000
     44     -24.4084      1.00000
     45     -24.3964      1.00000
     46     -24.3926      1.00000
     47     -24.3894      1.00000
     48     -24.3887      1.00000
     49     -22.6071      1.00000
     50     -22.6028      1.00000
     51     -22.5984      1.00000
     52     -22.5975      1.00000
     53     -22.5860      1.00000
     54     -22.5690      1.00000
     55     -22.5505      1.00000
     56     -22.5491      1.00000
     57     -22.5254      1.00000
     58     -22.5106      1.00000
     59     -22.5040      1.00000
     60     -22.4980      1.00000
     61     -22.0736      1.00000
     62     -22.0705      1.00000
     63     -22.0605      1.00000
     64     -22.0598      1.00000
     65     -22.0563      1.00000
     66     -22.0525      1.00000
     67     -22.0491      1.00000
     68     -22.0441      1.00000
     69     -22.0429      1.00000
     70     -22.0396      1.00000
     71     -22.0210      1.00000
     72     -22.0194      1.00000
     73     -18.3431      1.00000
     74     -18.3252      1.00000
     75     -18.3226      1.00000
     76     -18.3218      1.00000
     77     -18.3181      1.00000
     78     -18.3113      1.00000
     79     -16.4968      1.00000
     80     -16.4786      1.00000
     81     -16.4778      1.00000
     82     -16.4759      1.00000
     83     -16.4720      1.00000
     84     -16.4690      1.00000
     85     -15.1115      1.00000
     86     -15.0828      1.00000
     87     -15.0784      1.00000
     88     -15.0649      1.00000
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    324       1.6638      0.00000
    325       1.7265      0.00000
    326       1.7828      0.00000
    327       1.8592      0.00000
    328       1.8800      0.00000
    329       1.9082      0.00000
    330       1.9139      0.00000
    331       1.9297      0.00000
    332       2.0514      0.00000
    333       2.0618      0.00000
    334       2.0910      0.00000
    335       2.1586      0.00000
    336       2.2012      0.00000
    337       2.2306      0.00000
    338       2.2631      0.00000
    339       2.2974      0.00000
    340       2.3311      0.00000
    341       2.3876      0.00000
    342       2.4066      0.00000
    343       2.7056      0.00000
    344       2.8608      0.00000
    345       2.9116      0.00000
    346       2.9249      0.00000
    347       3.0378      0.00000
    348       3.1430      0.00000
    349       3.2877      0.00000
    350       3.4383      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6351      1.00000
      5     -51.6321      1.00000
      6     -51.6321      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4438      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3784      1.00000
     18     -51.3784      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9042      1.00000
     24     -46.9042      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5159      1.00000
     38     -24.5119      1.00000
     39     -24.4848      1.00000
     40     -24.4826      1.00000
     41     -24.4446      1.00000
     42     -24.4434      1.00000
     43     -24.4098      1.00000
     44     -24.4082      1.00000
     45     -24.3958      1.00000
     46     -24.3931      1.00000
     47     -24.3903      1.00000
     48     -24.3878      1.00000
     49     -22.6117      1.00000
     50     -22.6062      1.00000
     51     -22.5999      1.00000
     52     -22.5812      1.00000
     53     -22.5804      1.00000
     54     -22.5749      1.00000
     55     -22.5572      1.00000
     56     -22.5504      1.00000
     57     -22.5241      1.00000
     58     -22.5178      1.00000
     59     -22.5009      1.00000
     60     -22.4934      1.00000
     61     -22.0729      1.00000
     62     -22.0699      1.00000
     63     -22.0629      1.00000
     64     -22.0614      1.00000
     65     -22.0565      1.00000
     66     -22.0511      1.00000
     67     -22.0484      1.00000
     68     -22.0445      1.00000
     69     -22.0428      1.00000
     70     -22.0375      1.00000
     71     -22.0235      1.00000
     72     -22.0181      1.00000
     73     -18.3475      1.00000
     74     -18.3321      1.00000
     75     -18.3218      1.00000
     76     -18.3174      1.00000
     77     -18.3118      1.00000
     78     -18.3114      1.00000
     79     -16.5011      1.00000
     80     -16.4842      1.00000
     81     -16.4753      1.00000
     82     -16.4739      1.00000
     83     -16.4691      1.00000
     84     -16.4674      1.00000
     85     -15.1204      1.00000
     86     -15.1069      1.00000
     87     -15.0809      1.00000
     88     -15.0524      1.00000
     89     -15.0340      1.00000
     90     -15.0303      1.00000
     91     -13.9353      1.00000
     92     -13.9204      1.00000
     93     -13.9143      1.00000
     94     -13.9133      1.00000
     95     -13.9032      1.00000
     96     -13.8806      1.00000
     97     -12.2087      1.00000
     98     -12.1877      1.00000
     99     -12.1730      1.00000
    100     -12.1477      1.00000
    101     -12.1268      1.00000
    102     -12.1246      1.00000
    103     -11.8636      1.00000
    104     -11.8526      1.00000
    105     -11.8413      1.00000
    106     -11.7784      1.00000
    107     -11.7677      1.00000
    108     -11.7198      1.00000
    109     -11.4057      1.00000
    110     -11.3311      1.00000
    111     -11.1914      1.00000
    112     -11.0415      1.00000
    113     -10.9413      1.00000
    114     -10.9325      1.00000
    115     -10.3619      1.00000
    116     -10.3576      1.00000
    117     -10.2699      1.00000
    118     -10.2184      1.00000
    119     -10.1749      1.00000
    120     -10.1461      1.00000
    121     -10.1314      1.00000
    122     -10.0861      1.00000
    123     -10.0687      1.00000
    124     -10.0475      1.00000
    125      -9.9776      1.00000
    126      -9.9449      1.00000
    127      -9.7381      1.00000
    128      -9.7174      1.00000
    129      -9.6743      1.00000
    130      -9.6499      1.00000
    131      -9.5669      1.00000
    132      -9.5459      1.00000
    133      -9.4065      1.00000
    134      -9.3498      1.00000
    135      -9.3094      1.00000
    136      -9.2756      1.00000
    137      -9.2595      1.00000
    138      -9.2288      1.00000
    139      -9.0649      1.00000
    140      -9.0408      1.00000
    141      -8.9966      1.00000
    142      -8.9830      1.00000
    143      -8.9636      1.00000
    144      -8.9361      1.00000
    145      -8.7997      1.00000
    146      -8.7709      1.00000
    147      -8.7323      1.00000
    148      -8.7152      1.00000
    149      -8.6833      1.00000
    150      -8.6558      1.00000
    151      -8.6478      1.00000
    152      -8.6320      1.00000
    153      -8.5498      1.00000
    154      -8.5355      1.00000
    155      -8.4968      1.00000
    156      -8.4580      1.00000
    157      -8.4391      1.00000
    158      -8.4232      1.00000
    159      -8.3095      1.00000
    160      -8.3049      1.00000
    161      -8.2629      1.00000
    162      -8.2102      1.00000
    163      -7.8242      1.00000
    164      -7.7912      1.00000
    165      -7.7427      1.00000
    166      -7.7159      1.00000
    167      -7.7041      1.00000
    168      -7.6994      1.00000
    169      -7.6841      1.00000
    170      -7.6585      1.00000
    171      -7.5528      1.00000
    172      -7.5469      1.00000
    173      -7.5461      1.00000
    174      -7.5366      1.00000
    175      -7.4516      1.00000
    176      -7.4250      1.00000
    177      -7.3983      1.00000
    178      -7.3942      1.00000
    179      -7.3729      1.00000
    180      -7.3450      1.00000
    181      -7.1772      1.00000
    182      -7.1500      1.00000
    183      -7.1211      1.00000
    184      -7.0295      1.00000
    185      -6.9900      1.00000
    186      -6.9790      1.00000
    187      -6.5526      1.00000
    188      -6.5517      1.00000
    189      -6.5277      1.00000
    190      -6.5093      1.00000
    191      -6.5020      1.00000
    192      -6.4919      1.00000
    193      -6.1415      1.00000
    194      -6.0713      1.00000
    195      -6.0148      1.00000
    196      -5.9944      1.00000
    197      -5.9737      1.00000
    198      -5.9525      1.00000
    199      -5.8619      1.00000
    200      -5.8160      1.00000
    201      -5.8009      1.00000
    202      -5.7525      1.00000
    203      -5.7140      1.00000
    204      -5.6874      1.00000
    205      -5.5446      1.00000
    206      -5.5394      1.00000
    207      -5.4838      1.00000
    208      -5.3441      1.00000
    209      -5.3390      1.00000
    210      -5.3331      1.00000
    211      -5.2713      1.00000
    212      -5.2586      1.00000
    213      -5.2540      1.00000
    214      -5.1711      1.00000
    215      -5.1396      1.00000
    216      -5.1151      1.00000
    217      -5.1017      1.00000
    218      -5.0931      1.00000
    219      -5.0916      1.00000
    220      -5.0442      1.00000
    221      -5.0238      1.00000
    222      -5.0117      1.00000
    223      -4.9040      1.00000
    224      -4.8770      1.00000
    225      -4.8329      1.00000
    226      -4.8121      1.00000
    227      -4.7822      1.00000
    228      -4.7407      1.00000
    229      -4.7033      1.00000
    230      -4.6363      1.00000
    231      -4.5597      1.00000
    232      -4.5563      1.00000
    233      -4.5093      1.00000
    234      -4.4778      1.00000
    235      -4.4345      1.00000
    236      -4.3959      1.00000
    237      -4.3710      1.00000
    238      -4.3024      1.00000
    239      -4.2963      1.00000
    240      -4.2595      1.00000
    241      -4.2199      1.00000
    242      -4.1918      1.00000
    243      -4.0753      1.00000
    244      -4.0026      1.00000
    245      -3.9737      1.00000
    246      -3.9678      1.00000
    247      -3.9375      1.00000
    248      -3.9122      1.00000
    249      -3.8929      1.00000
    250      -3.8821      1.00000
    251      -3.8644      1.00000
    252      -3.7875      1.00000
    253      -3.6789      1.00000
    254      -3.6198      1.00000
    255      -3.5884      1.00000
    256      -3.5551      1.00000
    257      -3.5362      1.00000
    258      -3.5011      1.00000
    259      -3.4918      1.00000
    260      -3.4625      1.00000
    261      -3.4390      1.00000
    262      -3.4190      1.00000
    263      -3.4154      1.00000
    264      -3.3811      1.00000
    265      -3.2341      1.00000
    266      -3.1320      1.00000
    267      -3.0886      1.00000
    268      -3.0589      1.00000
    269      -2.9906      1.00000
    270      -2.9517      1.00000
    271      -2.6333      1.00000
    272      -2.6279      1.00000
    273      -2.6077      1.00000
    274      -2.5637      1.00000
    275      -2.5235      1.00000
    276      -2.4791      1.00000
    277      -2.4445      1.00000
    278      -2.3777      1.00000
    279      -2.3734      1.00000
    280      -2.2896      1.00000
    281      -2.2624      1.00000
    282      -2.2326      1.00000
    283      -1.6858      1.00000
    284      -1.6588      1.00000
    285      -1.6254      1.00000
    286      -1.5746      1.00000
    287      -1.5410      1.00000
    288      -1.5187      1.00000
    289      -0.3132      0.00000
    290      -0.2468      0.00000
    291      -0.2275      0.00000
    292      -0.2063      0.00000
    293      -0.1799      0.00000
    294      -0.1638      0.00000
    295       0.4082      0.00000
    296       0.4610      0.00000
    297       0.4821      0.00000
    298       0.5200      0.00000
    299       0.5475      0.00000
    300       0.5565      0.00000
    301       0.5743      0.00000
    302       0.5959      0.00000
    303       0.6316      0.00000
    304       0.6498      0.00000
    305       0.6617      0.00000
    306       0.6915      0.00000
    307       0.8081      0.00000
    308       0.8208      0.00000
    309       0.8435      0.00000
    310       0.8854      0.00000
    311       0.8987      0.00000
    312       0.9148      0.00000
    313       0.9556      0.00000
    314       0.9938      0.00000
    315       1.0076      0.00000
    316       1.0187      0.00000
    317       1.0288      0.00000
    318       1.0658      0.00000
    319       1.5785      0.00000
    320       1.5813      0.00000
    321       1.6053      0.00000
    322       1.6319      0.00000
    323       1.6492      0.00000
    324       1.6905      0.00000
    325       1.7189      0.00000
    326       1.8268      0.00000
    327       1.8474      0.00000
    328       1.8697      0.00000
    329       1.9003      0.00000
    330       1.9190      0.00000
    331       1.9301      0.00000
    332       2.0257      0.00000
    333       2.0411      0.00000
    334       2.1233      0.00000
    335       2.1753      0.00000
    336       2.1981      0.00000
    337       2.2269      0.00000
    338       2.2685      0.00000
    339       2.3048      0.00000
    340       2.3318      0.00000
    341       2.3600      0.00000
    342       2.4233      0.00000
    343       2.6944      0.00000
    344       2.8108      0.00000
    345       2.9017      0.00000
    346       3.0015      0.00000
    347       3.0510      0.00000
    348       3.2226      0.00000
    349       3.2441      0.00000
    350       3.4264      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6350      1.00000
      5     -51.6322      1.00000
      6     -51.6322      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4439      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3785      1.00000
     18     -51.3785      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9041      1.00000
     24     -46.9041      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5144      1.00000
     38     -24.5135      1.00000
     39     -24.4852      1.00000
     40     -24.4822      1.00000
     41     -24.4444      1.00000
     42     -24.4438      1.00000
     43     -24.4108      1.00000
     44     -24.4067      1.00000
     45     -24.3949      1.00000
     46     -24.3942      1.00000
     47     -24.3899      1.00000
     48     -24.3882      1.00000
     49     -22.6133      1.00000
     50     -22.6012      1.00000
     51     -22.5929      1.00000
     52     -22.5881      1.00000
     53     -22.5839      1.00000
     54     -22.5778      1.00000
     55     -22.5706      1.00000
     56     -22.5296      1.00000
     57     -22.5177      1.00000
     58     -22.5158      1.00000
     59     -22.5103      1.00000
     60     -22.4971      1.00000
     61     -22.0747      1.00000
     62     -22.0670      1.00000
     63     -22.0636      1.00000
     64     -22.0591      1.00000
     65     -22.0556      1.00000
     66     -22.0536      1.00000
     67     -22.0503      1.00000
     68     -22.0467      1.00000
     69     -22.0409      1.00000
     70     -22.0364      1.00000
     71     -22.0228      1.00000
     72     -22.0186      1.00000
     73     -18.3358      1.00000
     74     -18.3344      1.00000
     75     -18.3288      1.00000
     76     -18.3184      1.00000
     77     -18.3129      1.00000
     78     -18.3119      1.00000
     79     -16.4902      1.00000
     80     -16.4861      1.00000
     81     -16.4840      1.00000
     82     -16.4725      1.00000
     83     -16.4693      1.00000
     84     -16.4682      1.00000
     85     -15.1125      1.00000
     86     -15.0903      1.00000
     87     -15.0730      1.00000
     88     -15.0705      1.00000
     89     -15.0425      1.00000
     90     -15.0398      1.00000
     91     -13.9213      1.00000
     92     -13.9195      1.00000
     93     -13.9152      1.00000
     94     -13.9134      1.00000
     95     -13.9063      1.00000
     96     -13.8853      1.00000
     97     -12.2232      1.00000
     98     -12.1656      1.00000
     99     -12.1634      1.00000
    100     -12.1530      1.00000
    101     -12.1467      1.00000
    102     -12.1309      1.00000
    103     -11.8607      1.00000
    104     -11.8339      1.00000
    105     -11.8296      1.00000
    106     -11.8107      1.00000
    107     -11.7767      1.00000
    108     -11.7525      1.00000
    109     -11.3403      1.00000
    110     -11.2297      1.00000
    111     -11.1433      1.00000
    112     -11.1363      1.00000
    113     -10.9789      1.00000
    114     -10.9534      1.00000
    115     -10.3994      1.00000
    116     -10.3431      1.00000
    117     -10.3281      1.00000
    118     -10.3000      1.00000
    119     -10.2030      1.00000
    120     -10.1954      1.00000
    121     -10.0895      1.00000
    122     -10.0700      1.00000
    123     -10.0268      1.00000
    124      -9.9632      1.00000
    125      -9.9237      1.00000
    126      -9.9089      1.00000
    127      -9.7262      1.00000
    128      -9.6990      1.00000
    129      -9.6785      1.00000
    130      -9.6591      1.00000
    131      -9.6217      1.00000
    132      -9.5709      1.00000
    133      -9.3403      1.00000
    134      -9.3126      1.00000
    135      -9.3103      1.00000
    136      -9.2899      1.00000
    137      -9.2682      1.00000
    138      -9.2327      1.00000
    139      -9.0436      1.00000
    140      -9.0374      1.00000
    141      -9.0038      1.00000
    142      -8.9976      1.00000
    143      -8.9850      1.00000
    144      -8.9292      1.00000
    145      -8.8098      1.00000
    146      -8.7464      1.00000
    147      -8.7411      1.00000
    148      -8.7126      1.00000
    149      -8.6878      1.00000
    150      -8.6557      1.00000
    151      -8.6403      1.00000
    152      -8.6302      1.00000
    153      -8.6110      1.00000
    154      -8.5977      1.00000
    155      -8.5680      1.00000
    156      -8.4272      1.00000
    157      -8.4112      1.00000
    158      -8.3787      1.00000
    159      -8.3217      1.00000
    160      -8.2612      1.00000
    161      -8.2504      1.00000
    162      -8.2378      1.00000
    163      -7.8167      1.00000
    164      -7.7862      1.00000
    165      -7.7629      1.00000
    166      -7.7211      1.00000
    167      -7.6945      1.00000
    168      -7.6763      1.00000
    169      -7.6653      1.00000
    170      -7.6575      1.00000
    171      -7.5666      1.00000
    172      -7.5524      1.00000
    173      -7.5442      1.00000
    174      -7.5436      1.00000
    175      -7.4434      1.00000
    176      -7.4253      1.00000
    177      -7.4198      1.00000
    178      -7.3914      1.00000
    179      -7.3760      1.00000
    180      -7.3457      1.00000
    181      -7.1310      1.00000
    182      -7.1300      1.00000
    183      -7.0886      1.00000
    184      -7.0534      1.00000
    185      -7.0474      1.00000
    186      -6.9755      1.00000
    187      -6.5619      1.00000
    188      -6.5400      1.00000
    189      -6.5350      1.00000
    190      -6.5076      1.00000
    191      -6.5071      1.00000
    192      -6.4892      1.00000
    193      -6.1286      1.00000
    194      -6.0601      1.00000
    195      -6.0429      1.00000
    196      -6.0089      1.00000
    197      -5.9777      1.00000
    198      -5.9414      1.00000
    199      -5.8829      1.00000
    200      -5.8118      1.00000
    201      -5.7985      1.00000
    202      -5.7392      1.00000
    203      -5.7103      1.00000
    204      -5.6869      1.00000
    205      -5.5180      1.00000
    206      -5.5009      1.00000
    207      -5.4847      1.00000
    208      -5.3784      1.00000
    209      -5.3477      1.00000
    210      -5.3401      1.00000
    211      -5.2845      1.00000
    212      -5.2515      1.00000
    213      -5.2137      1.00000
    214      -5.1895      1.00000
    215      -5.1680      1.00000
    216      -5.1068      1.00000
    217      -5.0918      1.00000
    218      -5.0852      1.00000
    219      -5.0762      1.00000
    220      -5.0576      1.00000
    221      -5.0508      1.00000
    222      -5.0234      1.00000
    223      -4.8920      1.00000
    224      -4.8673      1.00000
    225      -4.8486      1.00000
    226      -4.8352      1.00000
    227      -4.7859      1.00000
    228      -4.7391      1.00000
    229      -4.6896      1.00000
    230      -4.6383      1.00000
    231      -4.5619      1.00000
    232      -4.5376      1.00000
    233      -4.5089      1.00000
    234      -4.4793      1.00000
    235      -4.4200      1.00000
    236      -4.3872      1.00000
    237      -4.3657      1.00000
    238      -4.3494      1.00000
    239      -4.2825      1.00000
    240      -4.2654      1.00000
    241      -4.1949      1.00000
    242      -4.1913      1.00000
    243      -4.0951      1.00000
    244      -3.9934      1.00000
    245      -3.9698      1.00000
    246      -3.9349      1.00000
    247      -3.9181      1.00000
    248      -3.9035      1.00000
    249      -3.8930      1.00000
    250      -3.8774      1.00000
    251      -3.8672      1.00000
    252      -3.8317      1.00000
    253      -3.6710      1.00000
    254      -3.6416      1.00000
    255      -3.6095      1.00000
    256      -3.5742      1.00000
    257      -3.5196      1.00000
    258      -3.5091      1.00000
    259      -3.4807      1.00000
    260      -3.4610      1.00000
    261      -3.4340      1.00000
    262      -3.4096      1.00000
    263      -3.3999      1.00000
    264      -3.3600      1.00000
    265      -3.2384      1.00000
    266      -3.1505      1.00000
    267      -3.1080      1.00000
    268      -3.0469      1.00000
    269      -3.0134      1.00000
    270      -2.9356      1.00000
    271      -2.6515      1.00000
    272      -2.6112      1.00000
    273      -2.5965      1.00000
    274      -2.5567      1.00000
    275      -2.5158      1.00000
    276      -2.4872      1.00000
    277      -2.4490      1.00000
    278      -2.3774      1.00000
    279      -2.3613      1.00000
    280      -2.3165      1.00000
    281      -2.2682      1.00000
    282      -2.2274      1.00000
    283      -1.6989      1.00000
    284      -1.6577      1.00000
    285      -1.6145      1.00000
    286      -1.5676      1.00000
    287      -1.5382      1.00000
    288      -1.5249      1.00000
    289      -0.3054      0.00000
    290      -0.2586      0.00000
    291      -0.2171      0.00000
    292      -0.1966      0.00000
    293      -0.1819      0.00000
    294      -0.1634      0.00000
    295       0.4143      0.00000
    296       0.4570      0.00000
    297       0.4835      0.00000
    298       0.5094      0.00000
    299       0.5237      0.00000
    300       0.5502      0.00000
    301       0.5592      0.00000
    302       0.6068      0.00000
    303       0.6356      0.00000
    304       0.6624      0.00000
    305       0.6670      0.00000
    306       0.6942      0.00000
    307       0.7987      0.00000
    308       0.8317      0.00000
    309       0.8624      0.00000
    310       0.8842      0.00000
    311       0.8877      0.00000
    312       0.9117      0.00000
    313       0.9623      0.00000
    314       0.9897      0.00000
    315       1.0052      0.00000
    316       1.0119      0.00000
    317       1.0379      0.00000
    318       1.0669      0.00000
    319       1.5859      0.00000
    320       1.6056      0.00000
    321       1.6211      0.00000
    322       1.6214      0.00000
    323       1.6681      0.00000
    324       1.6871      0.00000
    325       1.7538      0.00000
    326       1.7737      0.00000
    327       1.8012      0.00000
    328       1.8538      0.00000
    329       1.8619      0.00000
    330       1.9185      0.00000
    331       1.9791      0.00000
    332       1.9873      0.00000
    333       2.0868      0.00000
    334       2.1146      0.00000
    335       2.1559      0.00000
    336       2.1969      0.00000
    337       2.2448      0.00000
    338       2.2763      0.00000
    339       2.2922      0.00000
    340       2.3356      0.00000
    341       2.3437      0.00000
    342       2.4341      0.00000
    343       2.6836      0.00000
    344       2.7968      0.00000
    345       2.9239      0.00000
    346       3.0283      0.00000
    347       3.1568      0.00000
    348       3.2074      0.00000
    349       3.2584      0.00000
    350       3.3946      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6350      1.00000
      5     -51.6322      1.00000
      6     -51.6322      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4439      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3785      1.00000
     18     -51.3785      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9041      1.00000
     24     -46.9041      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5153      1.00000
     38     -24.5125      1.00000
     39     -24.4840      1.00000
     40     -24.4835      1.00000
     41     -24.4454      1.00000
     42     -24.4427      1.00000
     43     -24.4094      1.00000
     44     -24.4083      1.00000
     45     -24.3964      1.00000
     46     -24.3926      1.00000
     47     -24.3894      1.00000
     48     -24.3887      1.00000
     49     -22.6071      1.00000
     50     -22.6028      1.00000
     51     -22.5984      1.00000
     52     -22.5975      1.00000
     53     -22.5860      1.00000
     54     -22.5690      1.00000
     55     -22.5505      1.00000
     56     -22.5491      1.00000
     57     -22.5254      1.00000
     58     -22.5106      1.00000
     59     -22.5040      1.00000
     60     -22.4980      1.00000
     61     -22.0737      1.00000
     62     -22.0705      1.00000
     63     -22.0606      1.00000
     64     -22.0598      1.00000
     65     -22.0564      1.00000
     66     -22.0525      1.00000
     67     -22.0491      1.00000
     68     -22.0440      1.00000
     69     -22.0429      1.00000
     70     -22.0395      1.00000
     71     -22.0210      1.00000
     72     -22.0193      1.00000
     73     -18.3431      1.00000
     74     -18.3252      1.00000
     75     -18.3226      1.00000
     76     -18.3218      1.00000
     77     -18.3181      1.00000
     78     -18.3113      1.00000
     79     -16.4968      1.00000
     80     -16.4786      1.00000
     81     -16.4778      1.00000
     82     -16.4759      1.00000
     83     -16.4720      1.00000
     84     -16.4690      1.00000
     85     -15.1115      1.00000
     86     -15.0828      1.00000
     87     -15.0784      1.00000
     88     -15.0649      1.00000
     89     -15.0634      1.00000
     90     -15.0277      1.00000
     91     -13.9321      1.00000
     92     -13.9177      1.00000
     93     -13.9131      1.00000
     94     -13.9024      1.00000
     95     -13.9011      1.00000
     96     -13.8946      1.00000
     97     -12.1923      1.00000
     98     -12.1836      1.00000
     99     -12.1725      1.00000
    100     -12.1560      1.00000
    101     -12.1534      1.00000
    102     -12.1240      1.00000
    103     -11.8589      1.00000
    104     -11.8500      1.00000
    105     -11.8297      1.00000
    106     -11.8130      1.00000
    107     -11.8013      1.00000
    108     -11.7140      1.00000
    109     -11.3507      1.00000
    110     -11.1807      1.00000
    111     -11.1470      1.00000
    112     -11.1007      1.00000
    113     -11.0890      1.00000
    114     -10.9124      1.00000
    115     -10.3859      1.00000
    116     -10.3599      1.00000
    117     -10.2931      1.00000
    118     -10.2826      1.00000
    119     -10.2630      1.00000
    120     -10.2080      1.00000
    121     -10.0710      1.00000
    122     -10.0489      1.00000
    123     -10.0148      1.00000
    124      -9.9826      1.00000
    125      -9.9684      1.00000
    126      -9.9256      1.00000
    127      -9.7161      1.00000
    128      -9.6751      1.00000
    129      -9.6623      1.00000
    130      -9.6197      1.00000
    131      -9.6098      1.00000
    132      -9.5737      1.00000
    133      -9.3860      1.00000
    134      -9.3468      1.00000
    135      -9.2992      1.00000
    136      -9.2684      1.00000
    137      -9.2505      1.00000
    138      -9.2392      1.00000
    139      -9.0703      1.00000
    140      -9.0517      1.00000
    141      -9.0332      1.00000
    142      -8.9872      1.00000
    143      -8.9728      1.00000
    144      -8.8839      1.00000
    145      -8.7977      1.00000
    146      -8.7744      1.00000
    147      -8.7418      1.00000
    148      -8.7148      1.00000
    149      -8.6856      1.00000
    150      -8.6721      1.00000
    151      -8.6650      1.00000
    152      -8.6117      1.00000
    153      -8.5921      1.00000
    154      -8.5438      1.00000
    155      -8.5153      1.00000
    156      -8.4944      1.00000
    157      -8.4573      1.00000
    158      -8.3351      1.00000
    159      -8.3107      1.00000
    160      -8.2931      1.00000
    161      -8.2822      1.00000
    162      -8.2197      1.00000
    163      -7.8487      1.00000
    164      -7.7406      1.00000
    165      -7.7367      1.00000
    166      -7.7259      1.00000
    167      -7.7162      1.00000
    168      -7.6927      1.00000
    169      -7.6498      1.00000
    170      -7.6275      1.00000
    171      -7.5982      1.00000
    172      -7.5486      1.00000
    173      -7.5477      1.00000
    174      -7.5452      1.00000
    175      -7.4340      1.00000
    176      -7.4273      1.00000
    177      -7.4156      1.00000
    178      -7.3961      1.00000
    179      -7.3921      1.00000
    180      -7.3287      1.00000
    181      -7.1867      1.00000
    182      -7.0955      1.00000
    183      -7.0777      1.00000
    184      -7.0456      1.00000
    185      -7.0202      1.00000
    186      -7.0047      1.00000
    187      -6.5545      1.00000
    188      -6.5469      1.00000
    189      -6.5338      1.00000
    190      -6.5083      1.00000
    191      -6.5000      1.00000
    192      -6.4963      1.00000
    193      -6.1143      1.00000
    194      -6.0977      1.00000
    195      -6.0338      1.00000
    196      -6.0121      1.00000
    197      -5.9880      1.00000
    198      -5.9029      1.00000
    199      -5.8868      1.00000
    200      -5.8312      1.00000
    201      -5.7965      1.00000
    202      -5.7274      1.00000
    203      -5.7109      1.00000
    204      -5.6837      1.00000
    205      -5.5594      1.00000
    206      -5.4771      1.00000
    207      -5.4435      1.00000
    208      -5.3888      1.00000
    209      -5.3480      1.00000
    210      -5.3339      1.00000
    211      -5.2757      1.00000
    212      -5.2555      1.00000
    213      -5.2526      1.00000
    214      -5.1990      1.00000
    215      -5.1749      1.00000
    216      -5.1126      1.00000
    217      -5.0936      1.00000
    218      -5.0782      1.00000
    219      -5.0647      1.00000
    220      -5.0470      1.00000
    221      -5.0428      1.00000
    222      -5.0276      1.00000
    223      -4.9037      1.00000
    224      -4.8657      1.00000
    225      -4.8468      1.00000
    226      -4.8251      1.00000
    227      -4.7802      1.00000
    228      -4.7531      1.00000
    229      -4.6906      1.00000
    230      -4.6421      1.00000
    231      -4.5646      1.00000
    232      -4.5337      1.00000
    233      -4.4947      1.00000
    234      -4.4811      1.00000
    235      -4.4289      1.00000
    236      -4.3885      1.00000
    237      -4.3452      1.00000
    238      -4.3288      1.00000
    239      -4.3008      1.00000
    240      -4.2733      1.00000
    241      -4.2458      1.00000
    242      -4.1175      1.00000
    243      -4.0676      1.00000
    244      -4.0440      1.00000
    245      -3.9673      1.00000
    246      -3.9447      1.00000
    247      -3.9319      1.00000
    248      -3.9176      1.00000
    249      -3.8923      1.00000
    250      -3.8779      1.00000
    251      -3.8687      1.00000
    252      -3.7997      1.00000
    253      -3.6782      1.00000
    254      -3.6505      1.00000
    255      -3.5988      1.00000
    256      -3.5550      1.00000
    257      -3.5425      1.00000
    258      -3.5104      1.00000
    259      -3.4738      1.00000
    260      -3.4614      1.00000
    261      -3.4241      1.00000
    262      -3.4218      1.00000
    263      -3.4096      1.00000
    264      -3.3451      1.00000
    265      -3.2391      1.00000
    266      -3.1341      1.00000
    267      -3.1194      1.00000
    268      -3.0630      1.00000
    269      -2.9943      1.00000
    270      -2.9384      1.00000
    271      -2.6534      1.00000
    272      -2.6126      1.00000
    273      -2.6048      1.00000
    274      -2.5666      1.00000
    275      -2.5019      1.00000
    276      -2.4962      1.00000
    277      -2.4459      1.00000
    278      -2.3853      1.00000
    279      -2.3531      1.00000
    280      -2.2982      1.00000
    281      -2.2779      1.00000
    282      -2.2279      1.00000
    283      -1.6869      1.00000
    284      -1.6617      1.00000
    285      -1.6178      1.00000
    286      -1.5762      1.00000
    287      -1.5433      1.00000
    288      -1.5156      1.00000
    289      -0.2940      0.00000
    290      -0.2672      0.00000
    291      -0.2279      0.00000
    292      -0.2006      0.00000
    293      -0.1815      0.00000
    294      -0.1585      0.00000
    295       0.4416      0.00000
    296       0.4533      0.00000
    297       0.4688      0.00000
    298       0.5123      0.00000
    299       0.5206      0.00000
    300       0.5443      0.00000
    301       0.5835      0.00000
    302       0.6137      0.00000
    303       0.6279      0.00000
    304       0.6401      0.00000
    305       0.6625      0.00000
    306       0.6985      0.00000
    307       0.8022      0.00000
    308       0.8424      0.00000
    309       0.8586      0.00000
    310       0.8755      0.00000
    311       0.8830      0.00000
    312       0.9219      0.00000
    313       0.9566      0.00000
    314       0.9839      0.00000
    315       1.0079      0.00000
    316       1.0168      0.00000
    317       1.0338      0.00000
    318       1.0700      0.00000
    319       1.5839      0.00000
    320       1.6123      0.00000
    321       1.6148      0.00000
    322       1.6323      0.00000
    323       1.6649      0.00000
    324       1.6707      0.00000
    325       1.7242      0.00000
    326       1.8026      0.00000
    327       1.8274      0.00000
    328       1.8535      0.00000
    329       1.8904      0.00000
    330       1.9069      0.00000
    331       1.9272      0.00000
    332       2.0043      0.00000
    333       2.0767      0.00000
    334       2.1384      0.00000
    335       2.1513      0.00000
    336       2.2118      0.00000
    337       2.2419      0.00000
    338       2.2838      0.00000
    339       2.2951      0.00000
    340       2.3245      0.00000
    341       2.3392      0.00000
    342       2.4338      0.00000
    343       2.6509      0.00000
    344       2.7493      0.00000
    345       2.9803      0.00000
    346       2.9955      0.00000
    347       3.0803      0.00000
    348       3.2011      0.00000
    349       3.3183      0.00000
    350       3.5200      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6372      1.00000
      2     -51.6372      1.00000
      3     -51.6351      1.00000
      4     -51.6350      1.00000
      5     -51.6322      1.00000
      6     -51.6322      1.00000
      7     -51.4491      1.00000
      8     -51.4491      1.00000
      9     -51.4467      1.00000
     10     -51.4467      1.00000
     11     -51.4439      1.00000
     12     -51.4439      1.00000
     13     -51.3839      1.00000
     14     -51.3839      1.00000
     15     -51.3819      1.00000
     16     -51.3818      1.00000
     17     -51.3785      1.00000
     18     -51.3785      1.00000
     19     -46.9081      1.00000
     20     -46.9081      1.00000
     21     -46.9070      1.00000
     22     -46.9069      1.00000
     23     -46.9041      1.00000
     24     -46.9041      1.00000
     25     -46.7266      1.00000
     26     -46.7266      1.00000
     27     -46.7253      1.00000
     28     -46.7252      1.00000
     29     -46.7222      1.00000
     30     -46.7222      1.00000
     31     -46.6539      1.00000
     32     -46.6539      1.00000
     33     -46.6527      1.00000
     34     -46.6527      1.00000
     35     -46.6494      1.00000
     36     -46.6494      1.00000
     37     -24.5159      1.00000
     38     -24.5119      1.00000
     39     -24.4848      1.00000
     40     -24.4826      1.00000
     41     -24.4446      1.00000
     42     -24.4435      1.00000
     43     -24.4098      1.00000
     44     -24.4082      1.00000
     45     -24.3957      1.00000
     46     -24.3930      1.00000
     47     -24.3903      1.00000
     48     -24.3878      1.00000
     49     -22.6125      1.00000
     50     -22.6049      1.00000
     51     -22.5997      1.00000
     52     -22.5825      1.00000
     53     -22.5805      1.00000
     54     -22.5749      1.00000
     55     -22.5574      1.00000
     56     -22.5490      1.00000
     57     -22.5238      1.00000
     58     -22.5192      1.00000
     59     -22.5003      1.00000
     60     -22.4935      1.00000
     61     -22.0737      1.00000
     62     -22.0689      1.00000
     63     -22.0623      1.00000
     64     -22.0612      1.00000
     65     -22.0584      1.00000
     66     -22.0517      1.00000
     67     -22.0472      1.00000
     68     -22.0450      1.00000
     69     -22.0410      1.00000
     70     -22.0386      1.00000
     71     -22.0236      1.00000
     72     -22.0180      1.00000
     73     -18.3474      1.00000
     74     -18.3324      1.00000
     75     -18.3210      1.00000
     76     -18.3178      1.00000
     77     -18.3122      1.00000
     78     -18.3110      1.00000
     79     -16.5010      1.00000
     80     -16.4844      1.00000
     81     -16.4747      1.00000
     82     -16.4742      1.00000
     83     -16.4688      1.00000
     84     -16.4678      1.00000
     85     -15.1203      1.00000
     86     -15.1075      1.00000
     87     -15.0799      1.00000
     88     -15.0529      1.00000
     89     -15.0343      1.00000
     90     -15.0300      1.00000
     91     -13.9354      1.00000
     92     -13.9217      1.00000
     93     -13.9141      1.00000
     94     -13.9116      1.00000
     95     -13.9032      1.00000
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    332       2.0257      0.00000
    333       2.0411      0.00000
    334       2.1233      0.00000
    335       2.1753      0.00000
    336       2.1981      0.00000
    337       2.2269      0.00000
    338       2.2685      0.00000
    339       2.3048      0.00000
    340       2.3318      0.00000
    341       2.3600      0.00000
    342       2.4233      0.00000
    343       2.6945      0.00000
    344       2.8098      0.00000
    345       2.9032      0.00000
    346       2.9873      0.00000
    347       3.0466      0.00000
    348       3.1863      0.00000
    349       3.2225      0.00000
    350       3.3993      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
-45.768   0.025   0.013   9.395  -0.010  -0.005   0.026   0.055
  0.025 -45.947  -0.067  -0.010   9.467   0.027   0.005   0.003
  0.013  -0.067 -45.844  -0.005   0.027   9.426  -0.023   0.005
  9.395  -0.010  -0.005   4.844   0.004   0.003  -0.009  -0.019
 -0.010   9.467   0.027   0.004   4.819  -0.010  -0.002  -0.002
 -0.005   0.027   9.426   0.003  -0.010   4.836   0.009  -0.002
  0.026   0.005  -0.023  -0.009  -0.002   0.009  -5.842  -0.032
  0.055   0.003   0.005  -0.019  -0.002  -0.002  -0.032  -5.872
  0.000   0.104   0.006  -0.000  -0.039  -0.003  -0.005   0.009
  0.005   0.064   0.055  -0.002  -0.023  -0.020   0.009   0.007
 -0.026   0.000   0.028   0.010  -0.001  -0.009   0.003  -0.018
  0.026   0.005  -0.022  -0.009  -0.002   0.009  -6.289  -0.031
  0.054   0.003   0.005  -0.019  -0.002  -0.002  -0.031  -6.318
  0.000   0.102   0.006  -0.000  -0.038  -0.003  -0.004   0.009
  0.005   0.063   0.054  -0.002  -0.023  -0.020   0.008   0.007
 -0.026   0.000   0.027   0.010  -0.001  -0.009   0.003  -0.018
 -0.001  -0.024  -0.012  -0.000   0.007   0.003  -0.002  -0.005
 -0.002  -0.049  -0.024  -0.000   0.012   0.005  -0.005  -0.010
 pseudopotential strength for first ion, spin component:           2
-48.967   0.015   0.014  10.859  -0.005  -0.005   0.022   0.044
  0.015 -49.114  -0.053  -0.005  10.913   0.019  -0.001  -0.000
  0.014  -0.053 -49.027  -0.005   0.019  10.882   0.001  -0.001
 10.859  -0.005  -0.005   4.340   0.002   0.002  -0.007  -0.013
 -0.005  10.913   0.019   0.002   4.325  -0.006   0.001   0.001
 -0.005   0.019  10.882   0.002  -0.006   4.335  -0.004   0.001
  0.022  -0.001   0.001  -0.007   0.001  -0.004  -8.711  -0.040
  0.044  -0.000  -0.001  -0.013   0.001   0.001  -0.040  -8.785
 -0.001   0.048  -0.011   0.001  -0.009   0.006  -0.012   0.006
 -0.001   0.025   0.040   0.001  -0.003  -0.012   0.015   0.006
 -0.001  -0.002   0.023  -0.003   0.001  -0.007  -0.008  -0.002
  0.022  -0.001   0.001  -0.007   0.001  -0.004  -9.118  -0.040
  0.044  -0.000  -0.001  -0.013   0.001   0.001  -0.040  -9.192
 -0.001   0.048  -0.011   0.001  -0.009   0.006  -0.012   0.006
 -0.001   0.025   0.040   0.001  -0.003  -0.012   0.015   0.006
 -0.001  -0.002   0.022  -0.003   0.001  -0.007  -0.008  -0.002
 -0.000  -0.011  -0.006  -0.000   0.002   0.001  -0.002  -0.002
 -0.001  -0.022  -0.013  -0.001   0.004   0.002  -0.004  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.995  -0.000   0.000  -0.024  -0.000  -0.000  -0.006  -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  -0.013  -0.004  -0.001   0.002  -0.002   0.006  -0.001   0.001
  0.000   0.000   1.996  -0.000   0.001  -0.022   0.006  -0.003   0.004  -0.010  -0.006  -0.003   0.002  -0.005   0.008   0.005
 -0.024  -0.000  -0.000   0.125   0.005   0.009  -0.010   0.013  -0.004  -0.095   0.233   0.007  -0.017   0.009   0.091  -0.221
 -0.000  -0.022   0.001   0.005   0.090  -0.015  -0.089  -0.028  -0.391  -0.308  -0.033   0.085   0.028   0.354   0.273   0.031
 -0.000   0.001  -0.022   0.009  -0.015   0.120   0.259  -0.103  -0.177  -0.070   0.007  -0.246   0.096   0.157   0.059  -0.008
 -0.006  -0.002   0.006  -0.010  -0.089   0.259   8.644  -2.139  -0.582   0.931  -1.211  -6.822   2.044   0.591  -0.878   1.154
 -0.007   0.001  -0.003   0.013  -0.028  -0.103  -2.139   4.542   0.495  -0.153   0.583   2.044  -2.802  -0.458   0.138  -0.567
 -0.002  -0.013   0.004  -0.004  -0.391  -0.177  -0.582   0.495   5.568   1.445   0.573   0.592  -0.458  -3.951  -1.455  -0.548
 -0.002  -0.004  -0.010  -0.095  -0.308  -0.070   0.931  -0.153   1.445   4.821  -0.232  -0.877   0.138  -1.454  -3.189   0.224
  0.000  -0.001  -0.006   0.233  -0.033   0.007  -1.211   0.583   0.573  -0.232   4.740   1.154  -0.567  -0.547   0.223  -3.052
  0.005   0.002  -0.003   0.007   0.085  -0.246  -6.822   2.044   0.592  -0.877   1.154   6.185  -1.980  -0.609   0.845  -1.120
  0.005  -0.002   0.002  -0.017   0.028   0.096   2.044  -2.802  -0.458   0.138  -0.567  -1.980   2.190   0.431  -0.124   0.568
  0.002   0.006  -0.005   0.009   0.354   0.157   0.591  -0.458  -3.951  -1.454  -0.547  -0.609   0.431   3.473   1.477   0.529
  0.001  -0.001   0.008   0.091   0.273   0.059  -0.878   0.138  -1.455  -3.189   0.223   0.845  -0.124   1.477   2.667  -0.224
  0.003   0.001   0.005  -0.221   0.031  -0.008   1.154  -0.567  -0.548   0.224  -3.052  -1.120   0.568   0.529  -0.224   2.509
  0.001   0.047   0.026  -0.006   0.063   0.031  -0.231  -0.159   0.380   0.346  -0.028   0.256   0.167  -0.459  -0.397  -0.015
 -0.001  -0.025  -0.014   0.000  -0.018  -0.007   0.004   0.017   0.072   0.042   0.056  -0.024  -0.031   0.002   0.016  -0.025
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.000   0.000   0.012   0.000   0.000  -0.002  -0.005  -0.001  -0.001   0.007   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  -0.013  -0.000   0.001   0.001   0.016   0.011   0.000
  0.000  -0.000   0.003   0.000  -0.001   0.011   0.006  -0.001  -0.005  -0.005  -0.002  -0.006   0.001   0.005   0.003   0.001
  0.012   0.000   0.000  -0.016  -0.001  -0.001   0.009  -0.006  -0.004   0.030  -0.092  -0.011   0.004   0.004  -0.016   0.045
  0.000   0.010  -0.001  -0.001  -0.023  -0.002   0.030   0.015   0.196   0.153   0.009  -0.018  -0.007  -0.110  -0.085  -0.006
  0.000  -0.001   0.011  -0.001  -0.002  -0.018  -0.122   0.041   0.090   0.026   0.008   0.073  -0.028  -0.051  -0.016  -0.010
 -0.002  -0.001   0.006   0.009   0.030  -0.122  -5.606   1.121   0.208  -0.539   0.724   3.190  -0.853  -0.160   0.407  -0.558
 -0.005  -0.001  -0.001  -0.006   0.015   0.041   1.121  -3.589  -0.270   0.109  -0.341  -0.851   1.646   0.199  -0.088   0.261
 -0.001  -0.018  -0.005  -0.004   0.196   0.090   0.208  -0.270  -3.831  -0.534  -0.299  -0.160   0.200   1.815   0.388   0.221
 -0.001  -0.013  -0.005   0.030   0.153   0.026  -0.539   0.109  -0.534  -3.395   0.146   0.406  -0.087   0.390   1.497  -0.108
  0.007  -0.000  -0.002  -0.092   0.009   0.008   0.724  -0.341  -0.299   0.146  -3.678  -0.558   0.262   0.221  -0.108   1.698
  0.001   0.001  -0.006  -0.011  -0.018   0.073   3.190  -0.851  -0.160   0.406  -0.558  -1.804   0.580   0.105  -0.273   0.388
  0.003   0.001   0.001   0.004  -0.007  -0.028  -0.853   1.646   0.200  -0.087   0.262   0.580  -0.767  -0.135   0.067  -0.172
  0.001   0.016   0.005   0.004  -0.110  -0.051  -0.160   0.199   1.815   0.390   0.221   0.105  -0.135  -0.815  -0.226  -0.141
  0.001   0.011   0.003  -0.016  -0.085  -0.016   0.407  -0.088   0.388   1.497  -0.108  -0.273   0.067  -0.226  -0.645   0.066
 -0.006   0.000   0.001   0.045  -0.006  -0.010  -0.558   0.261   0.221  -0.108   1.698   0.388  -0.172  -0.141   0.066  -0.757
 -0.000   0.005   0.002   0.001   0.007   0.004   0.005  -0.000   0.023   0.007   0.065   0.006   0.009  -0.029  -0.018  -0.041
  0.000  -0.002  -0.001  -0.000   0.006   0.002   0.041   0.015  -0.152  -0.111  -0.062  -0.028  -0.005   0.092   0.065   0.034


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.205   6.188   4.949  11.342
  2        0.205   6.188   4.949  11.342
  3        0.205   6.188   4.949  11.341
  4        0.205   6.188   4.949  11.341
  5        0.205   6.188   4.949  11.341
  6        0.205   6.188   4.949  11.341
  7        0.205   6.188   4.949  11.342
  8        0.205   6.188   4.949  11.342
  9        0.205   6.188   4.949  11.341
 10        0.205   6.188   4.949  11.341
 11        0.205   6.188   4.949  11.341
 12        0.205   6.188   4.949  11.341
 13        0.637   0.048   0.000   0.685
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 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        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.861   1.778   0.000   2.639
 26        0.861   1.778   0.000   2.639
 27        0.861   1.778   0.000   2.639
 28        0.861   1.778   0.000   2.639
 29        0.861   1.778   0.000   2.639
 30        0.861   1.778   0.000   2.639
 31        0.851   1.721   0.000   2.572
 32        0.851   1.721   0.000   2.572
 33        0.851   1.721   0.000   2.572
 34        0.851   1.721   0.000   2.572
 35        0.851   1.721   0.000   2.572
 36        0.851   1.721   0.000   2.572
 37        0.873   1.781   0.000   2.654
 38        0.873   1.781   0.000   2.654
 39        0.873   1.781   0.000   2.654
 40        0.873   1.781   0.000   2.654
 41        0.873   1.781   0.000   2.654
 42        0.873   1.781   0.000   2.654
 43        0.861   1.690   0.000   2.551
 44        0.861   1.690   0.000   2.551
 45        0.861   1.690   0.000   2.551
 46        0.861   1.690   0.000   2.551
 47        0.861   1.690   0.000   2.551
 48        0.861   1.690   0.000   2.551
 49        0.861   1.778   0.000   2.639
 50        0.861   1.778   0.000   2.639
 51        0.861   1.778   0.000   2.639
 52        0.861   1.778   0.000   2.639
 53        0.861   1.778   0.000   2.639
 54        0.861   1.778   0.000   2.639
 55        0.851   1.721   0.000   2.572
 56        0.851   1.721   0.000   2.572
 57        0.851   1.721   0.000   2.572
 58        0.851   1.721   0.000   2.572
 59        0.851   1.721   0.000   2.572
 60        0.851   1.721   0.000   2.572
 61        0.873   1.781   0.000   2.654
 62        0.873   1.781   0.000   2.654
 63        0.873   1.781   0.000   2.654
 64        0.873   1.781   0.000   2.654
 65        0.873   1.781   0.000   2.654
 66        0.873   1.781   0.000   2.654
 67        0.861   1.690   0.000   2.551
 68        0.861   1.690   0.000   2.551
 69        0.861   1.690   0.000   2.551
 70        0.861   1.690   0.000   2.551
 71        0.861   1.690   0.000   2.551
 72        0.861   1.690   0.000   2.551
 73        1.565   3.596   0.000   5.161
 74        1.565   3.596   0.000   5.161
 75        1.565   3.596   0.000   5.161
 76        1.565   3.596   0.000   5.161
 77        1.565   3.596   0.000   5.161
 78        1.565   3.596   0.000   5.161
 79        1.570   3.571   0.000   5.141
 80        1.570   3.571   0.000   5.141
 81        1.570   3.571   0.000   5.141
 82        1.570   3.571   0.000   5.141
 83        1.570   3.571   0.000   5.141
 84        1.570   3.571   0.000   5.141
 85        1.548   3.573   0.000   5.122
 86        1.548   3.573   0.000   5.122
 87        1.548   3.573   0.000   5.121
 88        1.548   3.573   0.000   5.121
 89        1.548   3.573   0.000   5.122
 90        1.548   3.573   0.000   5.122
 91        1.565   3.596   0.000   5.161
 92        1.565   3.596   0.000   5.161
 93        1.565   3.596   0.000   5.161
 94        1.565   3.596   0.000   5.161
 95        1.565   3.596   0.000   5.161
 96        1.565   3.596   0.000   5.161
 97        1.570   3.571   0.000   5.141
 98        1.570   3.571   0.000   5.141
 99        1.570   3.571   0.000   5.141
100        1.570   3.571   0.000   5.141
101        1.570   3.571   0.000   5.141
102        1.570   3.571   0.000   5.141
103        1.548   3.573   0.000   5.122
104        1.548   3.573   0.000   5.122
105        1.548   3.573   0.000   5.121
106        1.548   3.573   0.000   5.121
107        1.548   3.573   0.000   5.122
108        1.548   3.573   0.000   5.122
------------------------------------------------
tot      107.640 287.356  59.389 454.385
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.034  -4.316  -4.379
  2       -0.029  -0.034  -4.316  -4.379
  3        0.029   0.034   4.316   4.379
  4        0.029   0.034   4.316   4.379
  5        0.029   0.034   4.317   4.380
  6        0.029   0.034   4.317   4.380
  7        0.029   0.034   4.316   4.379
  8        0.029   0.034   4.316   4.379
  9       -0.029  -0.034  -4.316  -4.379
 10       -0.029  -0.034  -4.316  -4.379
 11       -0.029  -0.034  -4.317  -4.380
 12       -0.029  -0.034  -4.317  -4.380
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000   0.002   0.000   0.002
 26        0.000   0.002   0.000   0.002
 27        0.001   0.007   0.000   0.007
 28        0.001   0.007   0.000   0.007
 29       -0.001  -0.007   0.000  -0.007
 30       -0.001  -0.007   0.000  -0.007
 31        0.000   0.001   0.000   0.001
 32        0.000   0.001   0.000   0.001
 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       -0.000  -0.004   0.000  -0.004
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000  -0.005   0.000  -0.005
 40       -0.000  -0.005   0.000  -0.005
 41        0.000   0.005   0.000   0.006
 42        0.000   0.005   0.000   0.006
 43       -0.002  -0.010   0.000  -0.012
 44       -0.002  -0.010   0.000  -0.012
 45       -0.002  -0.010   0.000  -0.012
 46       -0.002  -0.010   0.000  -0.012
 47        0.002   0.010   0.000   0.012
 48        0.002   0.010   0.000   0.012
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51       -0.001  -0.007   0.000  -0.007
 52       -0.001  -0.007   0.000  -0.007
 53        0.001   0.007   0.000   0.007
 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  -0.004   0.000  -0.004
 58       -0.000  -0.004   0.000  -0.004
 59        0.000   0.004   0.000   0.004
 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   0.005   0.000   0.005
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.005   0.000  -0.006
 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        0.002   0.010   0.000   0.012
 71       -0.002  -0.010   0.000  -0.012
 72       -0.002  -0.010   0.000  -0.012
 73        0.000   0.013   0.000   0.013
 74        0.000   0.013   0.000   0.013
 75        0.000   0.014   0.000   0.014
 76        0.000   0.014   0.000   0.014
 77       -0.000  -0.014   0.000  -0.014
 78       -0.000  -0.014   0.000  -0.014
 79       -0.003  -0.024   0.000  -0.027
 80       -0.003  -0.024   0.000  -0.027
 81       -0.003  -0.023   0.000  -0.026
 82       -0.003  -0.023   0.000  -0.026
 83        0.003   0.023   0.000   0.026
 84        0.003   0.023   0.000   0.026
 85       -0.001   0.001   0.000  -0.000
 86       -0.001   0.001   0.000  -0.000
 87        0.001   0.000   0.000   0.002
 88        0.001   0.000   0.000   0.002
 89       -0.001  -0.001   0.000  -0.002
 90       -0.001  -0.001   0.000  -0.002
 91       -0.000  -0.013   0.000  -0.013
 92       -0.000  -0.013   0.000  -0.013
 93       -0.000  -0.014   0.000  -0.014
 94       -0.000  -0.014   0.000  -0.014
 95        0.000   0.014   0.000   0.014
 96        0.000   0.014   0.000   0.014
 97        0.003   0.024   0.000   0.027
 98        0.003   0.024   0.000   0.027
 99        0.003   0.023   0.000   0.026
100        0.003   0.023   0.000   0.026
101       -0.003  -0.023   0.000  -0.026
102       -0.003  -0.023   0.000  -0.026
103        0.001  -0.001   0.000   0.000
104        0.001  -0.001   0.000   0.000
105       -0.001  -0.000   0.000  -0.002
106       -0.001  -0.000   0.000  -0.002
107        0.001   0.001   0.000   0.002
108        0.001   0.001   0.000   0.002
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 
    FORLOC:  cpu time    0.0680: real time    0.0684
    FORNL :  cpu time   18.4650: real time   18.4920
    STRESS:  cpu time   21.5215: real time   21.5500
    FORCOR:  cpu time    0.4765: real time    0.4768
    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)   -8.78925

 E6    (eV) :    -5.8477
 E8    (eV) :    -2.9416
 % E8        : 33.47
    FORVDW:  cpu time    0.5400: real time    0.5408

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   605.30693   605.30693   605.30693
  Ewald   55915.59643-11160.32465-11200.69445    -2.51740    13.51659     6.23349
  Hartree 65646.15850  4888.59985  4854.35348    -3.35081    11.73583     5.99287
  E(xc)   -2778.63523 -2794.49159 -2794.51675     0.00555     0.00720    -0.00221
  Local  ************  -969.96841  -895.67744     5.92997   -25.12233   -12.24443
  n-local -1566.74227 -1528.89513 -1528.84051    -0.00808    -0.04591     0.00793
  augment  1401.12816  1399.82760  1399.80315     0.00776     0.02502    -0.01375
  Kinetic  9353.98941  9565.63422  9565.95964    -0.07694    -0.12033     0.03274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.91922    -5.38754    -5.38574     0.00045    -0.00087    -0.00036
  -------------------------------------------------------------------------------------
  Total      -0.17691     0.30128     0.30831    -0.00951    -0.00481     0.00628
  in kB      -0.10057     0.17127     0.17526    -0.00540    -0.00273     0.00357
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2818.43
      direct lattice vectors                 reciprocal lattice vectors
    14.093464642 -0.001207493  0.001358527     0.070953979  0.010947684  0.019007150
    -2.344720353 15.198103422 -0.000883778     0.000001977  0.065800197  0.037975896
    -2.353181335 -7.594271260 13.158588715    -0.000007325  0.000003289  0.075996580

  length of vectors
    14.093464759 15.377908243 15.373967456     0.074267023  0.075972591  0.075996580


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.464E+02 0.249E+03 0.713E+03   -.450E+02 -.249E+03 -.711E+03   -.135E+01 -.179E+00 -.236E+01
   -.464E+02 -.249E+03 -.713E+03   0.450E+02 0.249E+03 0.711E+03   0.135E+01 0.179E+00 0.236E+01
   0.464E+02 0.493E+03 -.572E+03   -.450E+02 -.491E+03 0.571E+03   -.135E+01 -.195E+01 0.134E+01
   -.464E+02 -.493E+03 0.572E+03   0.450E+02 0.491E+03 -.571E+03   0.135E+01 0.195E+01 -.134E+01
   -.463E+02 0.741E+03 0.140E+03   0.450E+02 -.739E+03 -.139E+03   0.135E+01 -.215E+01 -.102E+01
   0.463E+02 -.741E+03 -.140E+03   -.450E+02 0.739E+03 0.139E+03   -.135E+01 0.215E+01 0.102E+01
   0.464E+02 0.249E+03 0.713E+03   -.450E+02 -.249E+03 -.711E+03   -.135E+01 -.179E+00 -.236E+01
   -.464E+02 -.249E+03 -.713E+03   0.450E+02 0.249E+03 0.711E+03   0.135E+01 0.178E+00 0.236E+01
   0.464E+02 0.493E+03 -.572E+03   -.450E+02 -.491E+03 0.571E+03   -.135E+01 -.195E+01 0.134E+01
   -.464E+02 -.493E+03 0.572E+03   0.450E+02 0.491E+03 -.571E+03   0.135E+01 0.195E+01 -.134E+01
   -.463E+02 0.741E+03 0.140E+03   0.450E+02 -.739E+03 -.139E+03   0.135E+01 -.215E+01 -.102E+01
   0.463E+02 -.741E+03 -.140E+03   -.450E+02 0.739E+03 0.139E+03   -.135E+01 0.215E+01 0.102E+01
   0.548E+02 -.249E+02 -.419E+02   -.604E+02 0.262E+02 0.430E+02   0.564E+01 -.134E+01 -.111E+01
   -.548E+02 0.249E+02 0.419E+02   0.604E+02 -.262E+02 -.430E+02   -.564E+01 0.134E+01 0.111E+01
   -.548E+02 0.237E+02 -.424E+02   0.604E+02 -.240E+02 0.441E+02   -.565E+01 0.297E+00 -.171E+01
   0.548E+02 -.237E+02 0.424E+02   -.604E+02 0.240E+02 -.441E+02   0.565E+01 -.297E+00 0.171E+01
   -.548E+02 -.487E+02 0.648E+00   0.605E+02 0.504E+02 -.125E+01   -.564E+01 -.163E+01 0.601E+00
   0.548E+02 0.487E+02 -.650E+00   -.605E+02 -.504E+02 0.125E+01   0.564E+01 0.163E+01 -.601E+00
   0.548E+02 -.249E+02 -.419E+02   -.604E+02 0.262E+02 0.430E+02   0.564E+01 -.134E+01 -.111E+01
   -.548E+02 0.249E+02 0.419E+02   0.604E+02 -.262E+02 -.430E+02   -.564E+01 0.134E+01 0.111E+01
   -.548E+02 0.237E+02 -.424E+02   0.604E+02 -.240E+02 0.441E+02   -.565E+01 0.297E+00 -.171E+01
   0.548E+02 -.237E+02 0.424E+02   -.604E+02 0.240E+02 -.441E+02   0.565E+01 -.297E+00 0.171E+01
   -.548E+02 -.487E+02 0.648E+00   0.605E+02 0.504E+02 -.125E+01   -.564E+01 -.163E+01 0.601E+00
   0.548E+02 0.487E+02 -.650E+00   -.605E+02 -.504E+02 0.125E+01   0.564E+01 0.163E+01 -.601E+00
   0.271E+02 -.112E+03 0.250E+02   -.266E+02 0.112E+03 -.254E+02   -.562E+00 -.639E+00 0.468E+00
   -.271E+02 0.112E+03 -.250E+02   0.266E+02 -.112E+03 0.254E+02   0.564E+00 0.639E+00 -.469E+00
   0.271E+02 0.777E+02 0.842E+02   -.266E+02 -.785E+02 -.845E+02   -.561E+00 0.730E+00 0.314E+00
   -.271E+02 -.777E+02 -.842E+02   0.266E+02 0.785E+02 0.845E+02   0.562E+00 -.730E+00 -.314E+00
   -.271E+02 -.344E+02 0.109E+03   0.266E+02 0.343E+02 -.110E+03   0.564E+00 0.899E-01 0.789E+00
   0.271E+02 0.344E+02 -.109E+03   -.266E+02 -.343E+02 0.110E+03   -.563E+00 -.895E-01 -.788E+00
   0.770E+01 -.128E+03 0.116E+03   -.955E+01 0.133E+03 -.118E+03   0.185E+01 -.487E+01 0.180E+01
   -.769E+01 0.128E+03 -.116E+03   0.954E+01 -.133E+03 0.118E+03   -.185E+01 0.487E+01 -.180E+01
   0.767E+01 0.165E+03 0.524E+02   -.953E+01 -.169E+03 -.557E+02   0.185E+01 0.400E+01 0.331E+01
   -.766E+01 -.165E+03 -.524E+02   0.952E+01 0.169E+03 0.557E+02   -.185E+01 -.400E+01 -.331E+01
   0.769E+01 -.369E+02 -.169E+03   -.955E+01 0.361E+02 0.174E+03   0.185E+01 0.869E+00 -.512E+01
   -.768E+01 0.369E+02 0.169E+03   0.954E+01 -.361E+02 -.174E+03   -.185E+01 -.869E+00 0.512E+01
   0.992E+02 -.335E+02 -.870E+02   -.101E+03 0.344E+02 0.874E+02   0.204E+01 -.906E+00 -.355E+00
   -.992E+02 0.335E+02 0.870E+02   0.101E+03 -.344E+02 -.874E+02   -.204E+01 0.907E+00 0.355E+00
   -.993E+02 0.584E+02 -.723E+02   0.101E+03 -.583E+02 0.733E+02   -.204E+01 -.144E+00 -.963E+00
   0.992E+02 -.584E+02 0.723E+02   -.101E+03 0.583E+02 -.733E+02   0.204E+01 0.143E+00 0.963E+00
   -.993E+02 -.921E+02 -.145E+02   0.101E+03 0.929E+02 0.139E+02   -.204E+01 -.763E+00 0.606E+00
   0.993E+02 0.921E+02 0.144E+02   -.101E+03 -.929E+02 -.138E+02   0.204E+01 0.763E+00 -.605E+00
   -.398E+02 -.245E+03 0.618E+02   0.431E+02 0.249E+03 -.650E+02   -.331E+01 -.403E+01 0.315E+01
   0.398E+02 0.245E+03 -.618E+02   -.431E+02 -.249E+03 0.650E+02   0.331E+01 0.403E+01 -.315E+01
   -.397E+02 0.176E+03 0.181E+03   0.430E+02 -.181E+03 -.183E+03   -.331E+01 0.475E+01 0.191E+01
   0.397E+02 -.176E+03 -.181E+03   -.430E+02 0.181E+03 0.183E+03   0.331E+01 -.475E+01 -.191E+01
   -.397E+02 0.692E+02 -.243E+03   0.430E+02 -.685E+02 0.248E+03   -.331E+01 -.716E+00 -.507E+01
   0.397E+02 -.692E+02 0.243E+03   -.430E+02 0.685E+02 -.248E+03   0.331E+01 0.716E+00 0.507E+01
   0.271E+02 -.112E+03 0.250E+02   -.266E+02 0.112E+03 -.254E+02   -.563E+00 -.639E+00 0.468E+00
   -.271E+02 0.112E+03 -.250E+02   0.266E+02 -.112E+03 0.254E+02   0.564E+00 0.640E+00 -.468E+00
   0.271E+02 0.777E+02 0.842E+02   -.266E+02 -.785E+02 -.845E+02   -.562E+00 0.730E+00 0.314E+00
   -.271E+02 -.777E+02 -.842E+02   0.266E+02 0.785E+02 0.845E+02   0.563E+00 -.731E+00 -.314E+00
   -.271E+02 -.344E+02 0.109E+03   0.266E+02 0.343E+02 -.110E+03   0.564E+00 0.897E-01 0.789E+00
   0.271E+02 0.344E+02 -.109E+03   -.266E+02 -.343E+02 0.110E+03   -.563E+00 -.897E-01 -.788E+00
   0.769E+01 -.128E+03 0.116E+03   -.955E+01 0.133E+03 -.118E+03   0.185E+01 -.487E+01 0.180E+01
   -.769E+01 0.128E+03 -.116E+03   0.955E+01 -.133E+03 0.118E+03   -.185E+01 0.487E+01 -.180E+01
   0.768E+01 0.165E+03 0.524E+02   -.953E+01 -.169E+03 -.557E+02   0.185E+01 0.400E+01 0.331E+01
   -.767E+01 -.165E+03 -.524E+02   0.952E+01 0.169E+03 0.557E+02   -.185E+01 -.400E+01 -.331E+01
   0.769E+01 -.369E+02 -.169E+03   -.955E+01 0.361E+02 0.174E+03   0.185E+01 0.869E+00 -.512E+01
   -.768E+01 0.369E+02 0.169E+03   0.954E+01 -.361E+02 -.174E+03   -.185E+01 -.869E+00 0.512E+01
   0.992E+02 -.335E+02 -.870E+02   -.101E+03 0.344E+02 0.874E+02   0.204E+01 -.906E+00 -.355E+00
   -.992E+02 0.335E+02 0.870E+02   0.101E+03 -.344E+02 -.874E+02   -.204E+01 0.906E+00 0.355E+00
   -.993E+02 0.584E+02 -.723E+02   0.101E+03 -.583E+02 0.733E+02   -.204E+01 -.143E+00 -.963E+00
   0.993E+02 -.584E+02 0.723E+02   -.101E+03 0.583E+02 -.733E+02   0.204E+01 0.143E+00 0.963E+00
   -.993E+02 -.921E+02 -.145E+02   0.101E+03 0.929E+02 0.139E+02   -.204E+01 -.763E+00 0.606E+00
   0.993E+02 0.921E+02 0.144E+02   -.101E+03 -.929E+02 -.138E+02   0.204E+01 0.763E+00 -.605E+00
   -.398E+02 -.245E+03 0.618E+02   0.431E+02 0.249E+03 -.650E+02   -.331E+01 -.403E+01 0.315E+01
   0.398E+02 0.245E+03 -.618E+02   -.431E+02 -.249E+03 0.650E+02   0.331E+01 0.403E+01 -.315E+01
   -.397E+02 0.176E+03 0.181E+03   0.430E+02 -.181E+03 -.183E+03   -.331E+01 0.475E+01 0.191E+01
   0.397E+02 -.176E+03 -.181E+03   -.430E+02 0.181E+03 0.183E+03   0.331E+01 -.475E+01 -.191E+01
   -.397E+02 0.692E+02 -.243E+03   0.430E+02 -.685E+02 0.248E+03   -.331E+01 -.716E+00 -.507E+01
   0.397E+02 -.692E+02 0.243E+03   -.430E+02 0.685E+02 -.248E+03   0.331E+01 0.716E+00 0.507E+01
   -.381E+02 -.232E+03 0.630E+01   0.538E+02 0.203E+03 0.679E+01   -.158E+02 0.285E+02 -.131E+02
   0.381E+02 0.232E+03 -.633E+01   -.538E+02 -.203E+03 -.676E+01   0.158E+02 -.285E+02 0.131E+02
   -.381E+02 0.121E+03 0.198E+03   0.539E+02 -.954E+02 -.180E+03   -.158E+02 -.256E+02 -.180E+02
   0.381E+02 -.121E+03 -.198E+03   -.538E+02 0.954E+02 0.180E+03   0.158E+02 0.256E+02 0.180E+02
   -.380E+02 0.111E+03 -.204E+03   0.538E+02 -.108E+03 0.172E+03   -.158E+02 -.282E+01 0.312E+02
   0.380E+02 -.111E+03 0.204E+03   -.538E+02 0.108E+03 -.172E+03   0.158E+02 0.282E+01 -.312E+02
   0.920E+02 -.497E+03 -.280E+02   -.129E+03 0.518E+03 0.312E+02   0.373E+02 -.214E+02 -.324E+01
   -.920E+02 0.497E+03 0.280E+02   0.129E+03 -.518E+03 -.312E+02   -.373E+02 0.214E+02 0.324E+01
   0.919E+02 0.224E+03 0.444E+03   -.129E+03 -.232E+03 -.464E+03   0.373E+02 0.786E+01 0.201E+02
   -.919E+02 -.224E+03 -.444E+03   0.129E+03 0.232E+03 0.464E+03   -.373E+02 -.786E+01 -.201E+02
   0.920E+02 0.273E+03 -.416E+03   -.129E+03 -.286E+03 0.433E+03   0.373E+02 0.135E+02 -.169E+02
   -.920E+02 -.273E+03 0.416E+03   0.129E+03 0.286E+03 -.433E+03   -.373E+02 -.135E+02 0.169E+02
   -.408E+02 -.186E+03 0.336E+03   0.553E+02 0.160E+03 -.332E+03   -.145E+02 0.258E+02 -.334E+01
   0.408E+02 0.186E+03 -.336E+03   -.553E+02 -.160E+03 0.332E+03   0.145E+02 -.258E+02 0.334E+01
   -.408E+02 0.384E+03 -.656E+01   0.553E+02 -.368E+03 0.272E+02   -.145E+02 -.158E+02 -.206E+02
   0.408E+02 -.384E+03 0.655E+01   -.552E+02 0.368E+03 -.272E+02   0.145E+02 0.158E+02 0.206E+02
   -.409E+02 -.197E+03 -.329E+03   0.554E+02 0.207E+03 0.305E+03   -.145E+02 -.995E+01 0.240E+02
   0.409E+02 0.197E+03 0.329E+03   -.554E+02 -.207E+03 -.305E+03   0.145E+02 0.995E+01 -.240E+02
   -.381E+02 -.232E+03 0.631E+01   0.538E+02 0.203E+03 0.678E+01   -.158E+02 0.285E+02 -.131E+02
   0.381E+02 0.232E+03 -.632E+01   -.538E+02 -.203E+03 -.677E+01   0.158E+02 -.285E+02 0.131E+02
   -.381E+02 0.121E+03 0.198E+03   0.538E+02 -.954E+02 -.180E+03   -.158E+02 -.256E+02 -.180E+02
   0.381E+02 -.121E+03 -.198E+03   -.538E+02 0.954E+02 0.180E+03   0.158E+02 0.256E+02 0.180E+02
   -.380E+02 0.111E+03 -.204E+03   0.538E+02 -.108E+03 0.172E+03   -.158E+02 -.282E+01 0.312E+02
   0.380E+02 -.111E+03 0.204E+03   -.538E+02 0.108E+03 -.172E+03   0.158E+02 0.282E+01 -.312E+02
   0.920E+02 -.497E+03 -.280E+02   -.129E+03 0.518E+03 0.312E+02   0.373E+02 -.214E+02 -.324E+01
   -.920E+02 0.497E+03 0.280E+02   0.129E+03 -.518E+03 -.312E+02   -.373E+02 0.214E+02 0.324E+01
   0.919E+02 0.224E+03 0.444E+03   -.129E+03 -.232E+03 -.464E+03   0.373E+02 0.786E+01 0.201E+02
   -.919E+02 -.224E+03 -.444E+03   0.129E+03 0.232E+03 0.464E+03   -.373E+02 -.786E+01 -.201E+02
   0.920E+02 0.273E+03 -.416E+03   -.129E+03 -.286E+03 0.433E+03   0.373E+02 0.135E+02 -.169E+02
   -.920E+02 -.273E+03 0.416E+03   0.129E+03 0.286E+03 -.433E+03   -.373E+02 -.135E+02 0.169E+02
   -.408E+02 -.186E+03 0.336E+03   0.553E+02 0.160E+03 -.332E+03   -.145E+02 0.258E+02 -.334E+01
   0.408E+02 0.186E+03 -.336E+03   -.553E+02 -.160E+03 0.332E+03   0.145E+02 -.258E+02 0.334E+01
   -.408E+02 0.384E+03 -.656E+01   0.552E+02 -.368E+03 0.272E+02   -.145E+02 -.158E+02 -.206E+02
   0.408E+02 -.384E+03 0.655E+01   -.552E+02 0.368E+03 -.272E+02   0.145E+02 0.158E+02 0.206E+02
   -.409E+02 -.197E+03 -.329E+03   0.554E+02 0.207E+03 0.305E+03   -.145E+02 -.995E+01 0.240E+02
   0.409E+02 0.197E+03 0.329E+03   -.554E+02 -.207E+03 -.305E+03   0.145E+02 0.995E+01 -.240E+02
 -----------------------------------------------------------------------------------------------
   -.437E-02 0.176E-01 -.535E-02   -.103E-11 0.426E-12 0.114E-12   0.417E-02 -.175E-01 0.552E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.58688      3.31612      1.20143        -0.002035      0.008467     -0.003636
     -0.23801      4.28712     11.95695         0.002015     -0.008405      0.003517
      0.23825      3.18322      3.10647        -0.002364     -0.007528     -0.005544
      2.11060      4.42004     10.05191         0.002204      0.007596      0.005675
     -2.58707      2.70404     10.88826         0.001891      0.001560     -0.009450
      4.93592      4.89920      2.27013        -0.001893     -0.001530      0.009484
      9.63360      3.31552      1.20211        -0.001943      0.008422     -0.003543
      6.80872      4.28651     11.95763         0.002044     -0.008285      0.003537
      7.28497      3.18262      3.10715        -0.002119     -0.007696     -0.005557
      9.15733      4.41943     10.05259         0.002129      0.007714      0.005673
      4.45966      2.70344     10.88894         0.001855      0.001535     -0.009580
     11.98265      4.89860      2.27081        -0.001809     -0.001516      0.009479
     -0.00899      8.18343      0.45077        -0.004856      0.002111     -0.007134
      2.35785     -0.58019     12.70760         0.005241     -0.002158      0.007012
      2.36064     -0.09956      0.72949         0.006435      0.008483     -0.000102
     -0.01176      7.70278     12.42895        -0.006679     -0.008542     -0.000016
      0.01104      4.48534      6.29952         0.005631     -0.005632     -0.005905
      2.33779      3.11780      6.85886        -0.005036      0.005858      0.005845
      7.03773      8.18282      0.45145        -0.004917      0.002132     -0.007110
      9.40456     -0.58079     12.70828         0.005867     -0.002284      0.006899
      9.40737     -0.10016      0.73017         0.007104      0.008378      0.000069
      7.03497      7.70219     12.42963        -0.006647     -0.008490      0.000048
      7.05777      4.48473      6.30020         0.005629     -0.005642     -0.005880
      9.38453      3.11720      6.85955        -0.005393      0.005738      0.005828
      1.52634      6.70836      0.72220        -0.010257     -0.011582      0.009130
      0.82247      0.89488     12.43620         0.014457      0.011853     -0.010651
      6.22313      1.07068      0.41100        -0.007254      0.014978      0.006478
     -3.87429      6.53256     12.74742         0.009954     -0.015622     -0.005903
     -1.52536      3.98344      7.71163         0.013156      0.002976      0.016641
      3.87417      3.61973      5.44675        -0.011607     -0.002417     -0.016743
      2.89023      6.35678      0.47047        -0.005919      0.011208     -0.006272
     -0.54133      1.24650     12.68788         0.003449     -0.014160      0.008454
      0.54068      1.02863      0.83945        -0.005175     -0.011172     -0.006785
      1.80822      6.57458     12.31899         0.003299      0.011992      0.006526
     -1.80857      4.01413      5.26818        -0.005023     -0.000016      0.015458
      4.15742      3.58906      7.89023         0.003093     -0.000306     -0.017076
      1.03090      7.93036      0.24801        -0.013716     -0.000840     -0.001303
      1.31797     -0.32715     12.91037         0.013295      0.002953      0.000472
      1.32054     -0.04959      0.41000         0.013081      0.001833     -0.000530
      1.02833      7.65282     12.74845        -0.012711     -0.002571      0.000109
     -1.02878      4.18275      6.41650         0.013596     -0.001566     -0.001052
      3.37762      3.42042      6.74186        -0.014080      0.001285      0.002797
      0.59868      5.84348      1.48300         0.000890      0.001549     -0.001983
      1.75020      1.75977     11.67539        -0.001373     -0.001827      0.002299
      5.29673      2.16307      0.77899         0.002111     -0.004305     -0.000960
     -2.94785      5.44019     12.37941        -0.001602      0.003309      0.000236
      2.94749      3.39218      4.31690         0.002466      0.001127      0.000764
     -0.59866      4.21102      8.84146        -0.002169     -0.001172      0.000575
      8.57307      6.70776      0.72287        -0.010662     -0.011888      0.009391
      7.86921      0.89426     12.43687         0.012857      0.012798     -0.010465
     13.26989      1.07007      0.41168        -0.009362      0.015852      0.006398
      3.17243      6.53197     12.74811         0.011221     -0.016584     -0.006112
      5.52136      3.98284      7.71231         0.013773      0.002982      0.016865
     10.92090      3.61913      5.44743        -0.011501     -0.002480     -0.016772
      9.93695      6.35618      0.47115        -0.005351      0.011003     -0.006336
      6.50538      1.24589     12.68856         0.004328     -0.013978      0.008142
      7.58744      1.02801      0.84012        -0.006824     -0.009896     -0.006290
      8.85493      6.57400     12.31967         0.004515      0.010786      0.006216
      5.23816      4.01353      5.26886        -0.004925     -0.000138      0.015506
     11.20415      3.58846      7.89090         0.003447     -0.000384     -0.016385
      8.07762      7.92976      0.24869        -0.013753     -0.000840     -0.001389
      8.36470     -0.32774     12.91104         0.012819      0.001770      0.001175
      8.36729     -0.05019      0.41069         0.012360      0.001704     -0.000923
      8.07506      7.65222     12.74913        -0.012894     -0.002378      0.000109
      6.01795      4.18214      6.41718         0.013512     -0.001470     -0.001009
     10.42435      3.41981      6.74254        -0.013760      0.001506      0.002707
      7.64540      5.84288      1.48366         0.000603      0.000845     -0.001286
      8.79692      1.75916     11.67608        -0.001404     -0.001572      0.001895
     12.34347      2.16246      0.77966         0.001435     -0.003268     -0.000443
      4.09888      5.43960     12.38010        -0.001023      0.002615      0.000038
      9.99422      3.39158      4.31758         0.002419      0.001056      0.000713
      6.44807      4.21042      8.84215        -0.002781     -0.001158      0.000052
      1.05324      4.72030      1.93559         0.003531      0.003553     -0.011301
      1.29564      2.88299     11.22284        -0.002798     -0.004726      0.011581
      5.75222      3.11715      1.52417         0.003218     -0.011048      0.002947
     -3.40334      4.48610     11.63418        -0.002564      0.012410     -0.001743
      3.40280      3.56099      3.11800         0.002071      0.007706      0.011467
     -1.05395      4.04221     10.04040        -0.001803     -0.007632     -0.012770
     -0.60836      6.20379      1.67631        -0.013618      0.017554     -0.010221
      2.95725      1.39943     11.48206         0.012057     -0.017087      0.010451
      4.08968      2.15090      0.37049        -0.016637     -0.017915     -0.011903
     -1.74076      5.45236     12.78788         0.014672      0.018001      0.011547
      1.74035      3.04443      4.53167        -0.013587      0.000921      0.020893
      0.60849      4.55879      8.62671         0.012761     -0.001128     -0.021081
      3.46028      5.19971      0.87513         0.004659     -0.012072      0.006777
     -1.11140      2.40351     12.28325        -0.005200      0.013302     -0.007181
      1.11173      1.95784      1.63818         0.004068      0.011778      0.007357
      1.23714      5.64539     11.52023        -0.003554     -0.011262     -0.006990
     -1.23749      4.24070      4.06405         0.005551      0.000857     -0.015673
      3.58630      3.36252      9.09434        -0.005378     -0.000933      0.015685
      8.09996      4.71967      1.93625         0.002986      0.004790     -0.011794
      8.34237      2.88237     11.22351        -0.003264     -0.004290      0.011620
     12.79896      3.11657      1.52485         0.002935     -0.012137      0.002187
      3.64339      4.48549     11.63486        -0.002234      0.013215     -0.001157
     10.44953      3.56038      3.11868         0.002133      0.007786      0.011469
      5.99276      4.04163     10.04108        -0.001670     -0.007701     -0.012544
      6.43835      6.20320      1.67700        -0.012546      0.017222     -0.010469
     10.00396      1.39884     11.48274         0.012983     -0.017486      0.010488
     11.13639      2.15031      0.37118        -0.015124     -0.018216     -0.011678
      5.30599      5.45176     12.78857         0.013526      0.018059      0.011210
      8.78708      3.04383      4.53235        -0.013611      0.000944      0.020936
      7.65521      4.55819      8.62739         0.013162     -0.001106     -0.020976
     10.50700      5.19910      0.87583         0.004524     -0.011320      0.006424
      5.93532      2.40291     12.28393        -0.005035      0.013048     -0.007121
      8.15847      1.95724      1.63887         0.003844      0.011316      0.007017
      8.28387      5.64479     11.52091        -0.003711     -0.011182     -0.006974
      5.80924      4.24009      4.06473         0.005575      0.000948     -0.015750
     10.63304      3.36192      9.09503        -0.005284     -0.000847      0.015182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000200      0.000062      0.000169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -849.72967792 eV

  energy  without entropy=     -849.72967792  energy(sigma->0) =     -849.72967792
 


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


    POTLOK:  cpu time    0.4996: real time    0.5000


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


 stress matrix after NEB project (eV)
     -0.17691     -0.00951      0.00628
     -0.00951      0.30128     -0.00481
      0.00628     -0.00481      0.30831
  FORCES: max atom, RMS     0.027193    0.015122
  FORCE total and by dimension    0.157155    0.021081
  Stress total and by dimension    0.466296    0.308311
 writing wavefunctions
     LOOP+:  cpu time  144.2043: real time  144.6545
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.205   6.188   4.949  11.342
  2        0.205   6.188   4.949  11.342
  3        0.205   6.188   4.949  11.341
  4        0.205   6.188   4.949  11.341
  5        0.205   6.188   4.949  11.341
  6        0.205   6.188   4.949  11.341
  7        0.205   6.188   4.949  11.342
  8        0.205   6.188   4.949  11.342
  9        0.205   6.188   4.949  11.341
 10        0.205   6.188   4.949  11.341
 11        0.205   6.188   4.949  11.341
 12        0.205   6.188   4.949  11.341
 13        0.637   0.048   0.000   0.685
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 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        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.861   1.778   0.000   2.639
 26        0.861   1.778   0.000   2.639
 27        0.861   1.778   0.000   2.639
 28        0.861   1.778   0.000   2.639
 29        0.861   1.778   0.000   2.639
 30        0.861   1.778   0.000   2.639
 31        0.851   1.721   0.000   2.572
 32        0.851   1.721   0.000   2.572
 33        0.851   1.721   0.000   2.572
 34        0.851   1.721   0.000   2.572
 35        0.851   1.721   0.000   2.572
 36        0.851   1.721   0.000   2.572
 37        0.873   1.781   0.000   2.654
 38        0.873   1.781   0.000   2.654
 39        0.873   1.781   0.000   2.654
 40        0.873   1.781   0.000   2.654
 41        0.873   1.781   0.000   2.654
 42        0.873   1.781   0.000   2.654
 43        0.861   1.690   0.000   2.551
 44        0.861   1.690   0.000   2.551
 45        0.861   1.690   0.000   2.551
 46        0.861   1.690   0.000   2.551
 47        0.861   1.690   0.000   2.551
 48        0.861   1.690   0.000   2.551
 49        0.861   1.778   0.000   2.639
 50        0.861   1.778   0.000   2.639
 51        0.861   1.778   0.000   2.639
 52        0.861   1.778   0.000   2.639
 53        0.861   1.778   0.000   2.639
 54        0.861   1.778   0.000   2.639
 55        0.851   1.721   0.000   2.572
 56        0.851   1.721   0.000   2.572
 57        0.851   1.721   0.000   2.572
 58        0.851   1.721   0.000   2.572
 59        0.851   1.721   0.000   2.572
 60        0.851   1.721   0.000   2.572
 61        0.873   1.781   0.000   2.654
 62        0.873   1.781   0.000   2.654
 63        0.873   1.781   0.000   2.654
 64        0.873   1.781   0.000   2.654
 65        0.873   1.781   0.000   2.654
 66        0.873   1.781   0.000   2.654
 67        0.861   1.690   0.000   2.551
 68        0.861   1.690   0.000   2.551
 69        0.861   1.690   0.000   2.551
 70        0.861   1.690   0.000   2.551
 71        0.861   1.690   0.000   2.551
 72        0.861   1.690   0.000   2.551
 73        1.565   3.596   0.000   5.161
 74        1.565   3.596   0.000   5.161
 75        1.565   3.596   0.000   5.161
 76        1.565   3.596   0.000   5.161
 77        1.565   3.596   0.000   5.161
 78        1.565   3.596   0.000   5.161
 79        1.570   3.571   0.000   5.141
 80        1.570   3.571   0.000   5.141
 81        1.570   3.571   0.000   5.141
 82        1.570   3.571   0.000   5.141
 83        1.570   3.571   0.000   5.141
 84        1.570   3.571   0.000   5.141
 85        1.548   3.573   0.000   5.122
 86        1.548   3.573   0.000   5.122
 87        1.548   3.573   0.000   5.121
 88        1.548   3.573   0.000   5.121
 89        1.548   3.573   0.000   5.122
 90        1.548   3.573   0.000   5.122
 91        1.565   3.596   0.000   5.161
 92        1.565   3.596   0.000   5.161
 93        1.565   3.596   0.000   5.161
 94        1.565   3.596   0.000   5.161
 95        1.565   3.596   0.000   5.161
 96        1.565   3.596   0.000   5.161
 97        1.570   3.571   0.000   5.141
 98        1.570   3.571   0.000   5.141
 99        1.570   3.571   0.000   5.141
100        1.570   3.571   0.000   5.141
101        1.570   3.571   0.000   5.141
102        1.570   3.571   0.000   5.141
103        1.548   3.573   0.000   5.122
104        1.548   3.573   0.000   5.122
105        1.548   3.573   0.000   5.121
106        1.548   3.573   0.000   5.121
107        1.548   3.573   0.000   5.122
108        1.548   3.573   0.000   5.122
------------------------------------------------
tot      107.640 287.356  59.389 454.385
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.034  -4.316  -4.379
  2       -0.029  -0.034  -4.316  -4.379
  3        0.029   0.034   4.316   4.379
  4        0.029   0.034   4.316   4.379
  5        0.029   0.034   4.317   4.380
  6        0.029   0.034   4.317   4.380
  7        0.029   0.034   4.316   4.379
  8        0.029   0.034   4.316   4.379
  9       -0.029  -0.034  -4.316  -4.379
 10       -0.029  -0.034  -4.316  -4.379
 11       -0.029  -0.034  -4.317  -4.380
 12       -0.029  -0.034  -4.317  -4.380
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000   0.002   0.000   0.002
 26        0.000   0.002   0.000   0.002
 27        0.001   0.007   0.000   0.007
 28        0.001   0.007   0.000   0.007
 29       -0.001  -0.007   0.000  -0.007
 30       -0.001  -0.007   0.000  -0.007
 31        0.000   0.001   0.000   0.001
 32        0.000   0.001   0.000   0.001
 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       -0.000  -0.004   0.000  -0.004
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000  -0.005   0.000  -0.005
 40       -0.000  -0.005   0.000  -0.005
 41        0.000   0.005   0.000   0.006
 42        0.000   0.005   0.000   0.006
 43       -0.002  -0.010   0.000  -0.012
 44       -0.002  -0.010   0.000  -0.012
 45       -0.002  -0.010   0.000  -0.012
 46       -0.002  -0.010   0.000  -0.012
 47        0.002   0.010   0.000   0.012
 48        0.002   0.010   0.000   0.012
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51       -0.001  -0.007   0.000  -0.007
 52       -0.001  -0.007   0.000  -0.007
 53        0.001   0.007   0.000   0.007
 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  -0.004   0.000  -0.004
 58       -0.000  -0.004   0.000  -0.004
 59        0.000   0.004   0.000   0.004
 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   0.005   0.000   0.005
 64        0.000   0.005   0.000   0.005
 65       -0.000  -0.005   0.000  -0.006
 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        0.002   0.010   0.000   0.012
 71       -0.002  -0.010   0.000  -0.012
 72       -0.002  -0.010   0.000  -0.012
 73        0.000   0.013   0.000   0.013
 74        0.000   0.013   0.000   0.013
 75        0.000   0.014   0.000   0.014
 76        0.000   0.014   0.000   0.014
 77       -0.000  -0.014   0.000  -0.014
 78       -0.000  -0.014   0.000  -0.014
 79       -0.003  -0.024   0.000  -0.027
 80       -0.003  -0.024   0.000  -0.027
 81       -0.003  -0.023   0.000  -0.026
 82       -0.003  -0.023   0.000  -0.026
 83        0.003   0.023   0.000   0.026
 84        0.003   0.023   0.000   0.026
 85       -0.001   0.001   0.000  -0.000
 86       -0.001   0.001   0.000  -0.000
 87        0.001   0.000   0.000   0.002
 88        0.001   0.000   0.000   0.002
 89       -0.001  -0.001   0.000  -0.002
 90       -0.001  -0.001   0.000  -0.002
 91       -0.000  -0.013   0.000  -0.013
 92       -0.000  -0.013   0.000  -0.013
 93       -0.000  -0.014   0.000  -0.014
 94       -0.000  -0.014   0.000  -0.014
 95        0.000   0.014   0.000   0.014
 96        0.000   0.014   0.000   0.014
 97        0.003   0.024   0.000   0.027
 98        0.003   0.024   0.000   0.027
 99        0.003   0.023   0.000   0.026
100        0.003   0.023   0.000   0.026
101       -0.003  -0.023   0.000  -0.026
102       -0.003  -0.023   0.000  -0.026
103        0.001  -0.001   0.000   0.000
104        0.001  -0.001   0.000   0.000
105       -0.001  -0.000   0.000  -0.002
106       -0.001  -0.000   0.000  -0.002
107        0.001   0.001   0.000   0.002
108        0.001   0.001   0.000   0.002
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 

 total amount of memory used by VASP on root node   204004. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30602. 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):      233.093
                            User time (sec):      230.407
                          System time (sec):        2.685
                         Elapsed time (sec):      235.784
  
                   Maximum memory used (kb):      406316.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99061
                          Major page faults:            9
                 Voluntary context switches:         6585
