 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  16:10:17
 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  0.065  0.308  0.725-  87 2.05  93 2.06  79 2.09  74 2.16  98 2.17   8 3.04   3 3.04
   2  0.411  0.417  0.692- 103 2.05  73 2.06  80 2.09  75 2.16  81 2.17   7 3.04   3 3.04
   3  0.203  0.275  0.583-  86 2.05  74 2.06  81 2.09  73 2.16  79 2.17   1 3.04   2 3.04
   4  0.411  0.692  0.417- 108 2.05  78 2.06  82 2.09  77 2.16  83 2.17  12 3.04   5 3.04
   5  0.203  0.583  0.275-  88 2.05  76 2.06  83 2.09  78 2.16  84 2.17   6 3.04   4 3.04
   6  0.065  0.725  0.308-  89 2.05  95 2.06  84 2.09  76 2.16 100 2.17  10 3.04   5 3.04
   7  0.565  0.308  0.725- 105 2.05  75 2.06  97 2.09  92 2.16  80 2.17   2 3.04   9 3.04
   8  0.911  0.417  0.692-  85 2.05  91 2.06  98 2.09  93 2.16  99 2.17   1 3.04   9 3.04
   9  0.703  0.275  0.583- 104 2.05  92 2.06  99 2.09  91 2.16  97 2.17   7 3.04   8 3.04
  10  0.911  0.692  0.417-  90 2.05  96 2.06 100 2.09  95 2.16 101 2.17   6 3.04  11 3.04
  11  0.703  0.583  0.275- 106 2.05  94 2.06 101 2.09  96 2.16 102 2.17  12 3.04  10 3.04
  12  0.565  0.725  0.308- 107 2.05  77 2.06 102 2.09  94 2.16  82 2.17   4 3.04  11 3.04
  13  0.358  0.484  0.484-  31 1.09
  14  0.116  1.000  0.516-  32 1.09
  15  0.116  0.516  1.000-  33 1.09
  16  0.057  0.587  0.587-  46 1.09
  17  0.264  0.000  0.414-  47 1.09
  18  0.264  0.414  0.000-  48 1.09
  19  0.858  0.484  0.484-  55 1.09
  20  0.616  1.000  0.516-  56 1.09
  21  0.616  0.516  1.000-  57 1.09
  22  0.557  0.587  0.587-  70 1.09
  23  0.764  0.000  0.414-  71 1.09
  24  0.764  0.414  0.000-  72 1.09
  25  0.250  0.472  0.566-  73 1.34  31 1.40  34 1.44
  26  0.014  0.094  0.528-  74 1.34  32 1.40  59 1.44
  27  0.467  0.434  0.906-  75 1.34  57 1.40  36 1.44
  28  0.014  0.528  0.094-  76 1.34  33 1.40  61 1.44
  29  0.467  0.906  0.434-  77 1.34  56 1.40  38 1.44
  30  0.250  0.566  0.472-  78 1.34  31 1.40  39 1.44
  31  0.293  0.507  0.507-  13 1.09  25 1.40  30 1.40
  32  0.039  1.000  0.493-  14 1.09  53 1.40  26 1.40
  33  0.039  0.493  1.000-  15 1.09  51 1.40  28 1.40
  34  0.163  0.502  0.596-  46 1.39  25 1.44  40 1.46
  35  0.412  0.094  0.498-  47 1.39  50 1.44  41 1.46
  36  0.365  0.404  0.906-  48 1.39  27 1.44  42 1.46
  37  0.412  0.498  0.094-  48 1.39  52 1.44  43 1.46
  38  0.365  0.906  0.404-  47 1.39  29 1.44  44 1.46
  39  0.163  0.596  0.502-  46 1.39  30 1.44  45 1.46
  40  0.107  0.465  0.651-  85 1.28  79 1.30  34 1.46
  41  0.374  0.186  0.535-  86 1.28  80 1.30  35 1.46
  42  0.281  0.349  0.814-  87 1.28  81 1.30  36 1.46
  43  0.374  0.535  0.186-  88 1.28  82 1.30  37 1.46
  44  0.281  0.814  0.349-  89 1.28  83 1.30  38 1.46
  45  0.107  0.651  0.465-  90 1.28  84 1.30  39 1.46
  46  0.124  0.564  0.564-  16 1.09  34 1.39  39 1.39
  47  0.341  1.000  0.436-  17 1.09  38 1.39  35 1.39
  48  0.341  0.436  0.000-  18 1.09  36 1.39  37 1.39
  49  0.750  0.472  0.566-  91 1.34  55 1.40  58 1.44
  50  0.514  0.094  0.528-  92 1.34  56 1.40  35 1.44
  51  0.967  0.434  0.906-  93 1.34  33 1.40  60 1.44
  52  0.514  0.528  0.094-  94 1.34  57 1.40  37 1.44
  53  0.967  0.906  0.434-  95 1.34  32 1.40  62 1.44
  54  0.750  0.566  0.472-  96 1.34  55 1.40  63 1.44
  55  0.793  0.507  0.507-  19 1.09  49 1.40  54 1.40
  56  0.539  1.000  0.493-  20 1.09  29 1.40  50 1.40
  57  0.539  0.493  1.000-  21 1.09  27 1.40  52 1.40
  58  0.663  0.502  0.596-  70 1.39  49 1.44  64 1.46
  59  0.912  0.094  0.498-  71 1.39  26 1.44  65 1.46
  60  0.865  0.404  0.906-  72 1.39  51 1.44  66 1.46
  61  0.912  0.498  0.094-  72 1.39  28 1.44  67 1.46
  62  0.865  0.906  0.404-  71 1.39  53 1.44  68 1.46
  63  0.663  0.596  0.502-  70 1.39  54 1.44  69 1.46
  64  0.607  0.465  0.651- 103 1.28  97 1.30  58 1.46
  65  0.874  0.186  0.535- 104 1.28  98 1.30  59 1.46
  66  0.781  0.349  0.814- 105 1.28  99 1.30  60 1.46
  67  0.874  0.535  0.186- 106 1.28 100 1.30  61 1.46
  68  0.781  0.814  0.349- 107 1.28 101 1.30  62 1.46
  69  0.607  0.651  0.465- 108 1.28 102 1.30  63 1.46
  70  0.624  0.564  0.564-  22 1.09  58 1.39  63 1.39
  71  0.841  1.000  0.436-  23 1.09  62 1.39  59 1.39
  72  0.841  0.436  0.000-  24 1.09  60 1.39  61 1.39
  73  0.291  0.409  0.591-  25 1.34   2 2.06   3 2.16
  74  0.086  0.181  0.591-  26 1.34   3 2.06   1 2.16
  75  0.495  0.409  0.819-  27 1.34   7 2.06   2 2.16
  76  0.086  0.591  0.181-  28 1.34   5 2.06   6 2.16
  77  0.495  0.819  0.409-  29 1.34  12 2.06   4 2.16
  78  0.291  0.591  0.409-  30 1.34   4 2.06   5 2.16
  79  0.133  0.395  0.668-  40 1.30   1 2.09   3 2.17
  80  0.435  0.273  0.605-  41 1.30   2 2.09   7 2.17
  81  0.299  0.332  0.727-  42 1.30   3 2.09   2 2.17
  82  0.435  0.605  0.273-  43 1.30   4 2.09  12 2.17
  83  0.299  0.727  0.332-  44 1.30   5 2.09   4 2.17
  84  0.133  0.668  0.395-  45 1.30   6 2.09   5 2.17
  85  0.033  0.500  0.680-  40 1.28   8 2.05
  86  0.283  0.180  0.500-  41 1.28   3 2.05
  87  0.193  0.320  0.820-  42 1.28   1 2.05
  88  0.283  0.500  0.180-  43 1.28   5 2.05
  89  0.193  0.820  0.320-  44 1.28   6 2.05
  90  0.033  0.680  0.500-  45 1.28  10 2.05
  91  0.791  0.409  0.591-  49 1.34   8 2.06   9 2.16
  92  0.586  0.181  0.591-  50 1.34   9 2.06   7 2.16
  93  0.995  0.409  0.819-  51 1.34   1 2.06   8 2.16
  94  0.586  0.591  0.181-  52 1.34  11 2.06  12 2.16
  95  0.995  0.819  0.409-  53 1.34   6 2.06  10 2.16
  96  0.791  0.591  0.409-  54 1.34  10 2.06  11 2.16
  97  0.633  0.395  0.668-  64 1.30   7 2.09   9 2.17
  98  0.935  0.273  0.605-  65 1.30   8 2.09   1 2.17
  99  0.799  0.332  0.727-  66 1.30   9 2.09   8 2.17
 100  0.935  0.605  0.273-  67 1.30  10 2.09   6 2.17
 101  0.799  0.727  0.332-  68 1.30  11 2.09  10 2.17
 102  0.633  0.668  0.395-  69 1.30  12 2.09  11 2.17
 103  0.533  0.500  0.680-  64 1.28   2 2.05
 104  0.783  0.180  0.500-  65 1.28   9 2.05
 105  0.693  0.320  0.820-  66 1.28   7 2.05
 106  0.783  0.500  0.180-  67 1.28  11 2.05
 107  0.693  0.820  0.320-  68 1.28  12 2.05
 108  0.533  0.680  0.500-  69 1.28   4 2.05
 

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     0.000001     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
  0.017845  0.019351  0.033509      2.000000
 -0.017847  0.013823  0.023936      2.000000
  0.017846 -0.013823  0.014365      2.000000
 -0.017846 -0.019351  0.004792      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=  17318
   dimension x,y,z NGX =   108 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   216 NGYF=  240 NGZF=  240
   support grid    NGXF=   216 NGYF=  240 NGZF=  240
   ions per type =              12  12  48  36
 NGX,Y,Z   is equivalent  to a cutoff of  12.82, 13.08, 13.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.63, 26.16, 26.16 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   104 NGY =  113 NGZ =  113
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  26.05 28.36 28.36*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.448E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  54.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     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.               =      25.52       172.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.971500  1.835869 12.841354  0.943813
  Thomas-Fermi vector in A             =   2.101722
 
 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 :     2756.25
      direct lattice vectors                 reciprocal lattice vectors
    14.008608015  0.000096428  0.000293149     0.071384203  0.011055957  0.019145413
    -2.334375152 15.071863854  0.000190025    -0.000001258  0.066348117  0.038288096
    -2.334404822 -7.533344405 13.054195276    -0.000001603 -0.000001214  0.076602739

  length of vectors
    14.008608018 15.251569999 15.251647062     0.074729415  0.076603204  0.076602739


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2756.25
      direct lattice vectors                 reciprocal lattice vectors
    14.008608015  0.000096428  0.000293149     0.071384203  0.011055957  0.019145413
    -2.334375152 15.071863854  0.000190025    -0.000001258  0.066348117  0.038288096
    -2.334404822 -7.533344405 13.054195276    -0.000001603 -0.000001214  0.076602739

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01784534  0.01935071  0.03350906       0.250
  -0.01784677  0.01382274  0.02393636       0.250
   0.01784596 -0.01382334  0.01436501       0.250
  -0.01784614 -0.01935132  0.00479231       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) 
   0.06509257  0.30770508  0.72488593
   0.41135743  0.41719553  0.69222958
   0.20266120  0.27506482  0.58285388
   0.41135960  0.69222929  0.41719522
   0.20266403  0.58284979  0.27506405
   0.06509445  0.72488530  0.30770515
   0.56509237  0.30770533  0.72488619
   0.91135783  0.41719511  0.69222984
   0.70266131  0.27506611  0.58285490
   0.91135910  0.69222849  0.41719472
   0.70266372  0.58284938  0.27506431
   0.56509414  0.72488489  0.30770542
   0.35848787  0.48367753  0.48367845
   0.11639336  0.99991301  0.51618164
   0.11639705  0.51617710  0.99991210
   0.05731381  0.58666826  0.58666900
   0.26370507  0.00002616  0.41354006
   0.26370419  0.41355161  0.00003172
   0.85848726  0.48367882  0.48367948
   0.61639267  0.99991459  0.51618190
   0.61639572  0.51617564  0.99991159
   0.55731422  0.58666784  0.58666926
   0.76370257  0.00002697  0.41353879
   0.76370448  0.41355053  0.00003198
   0.25048043  0.47204801  0.56645061
   0.01420813  0.09435012  0.52796651
   0.46699434  0.43356272  0.90558096
   0.01421232  0.52796633  0.09435093
   0.46699416  0.90557971  0.43356032
   0.25048233  0.56645094  0.47204740
   0.29267383  0.50711269  0.50711497
   0.03885319  0.99994490  0.49285907
   0.03885752  0.49285803  0.99994405
   0.16287646  0.50215045  0.59620120
   0.41154564  0.09401502  0.49794502
   0.36451309  0.40389795  0.90595752
   0.41155207  0.49795030  0.09401918
   0.36451262  0.90595801  0.40389246
   0.16287529  0.59620403  0.50215037
   0.10695608  0.46540143  0.65145266
   0.37407011  0.18605433  0.53465915
   0.28101588  0.34857518  0.81394457
   0.37407309  0.53465463  0.18605120
   0.28102057  0.81393879  0.34856786
   0.10695952  0.65145245  0.46540325
   0.12375381  0.56433760  0.56433785
   0.34130694  0.99999767  0.43580932
   0.34131124  0.43581783  0.00000131
   0.75048089  0.47204949  0.56644934
   0.51420702  0.09434723  0.52796447
   0.96699485  0.43356297  0.90558122
   0.51421030  0.52796306  0.09434813
   0.96699189  0.90557693  0.43355981
   0.75048149  0.56645091  0.47204843
   0.79267588  0.50711361  0.50711523
   0.53885554  0.99994410  0.49285857
   0.53885823  0.49285867  0.99994508
   0.66287348  0.50215042  0.59620222
   0.91154970  0.09401708  0.49794758
   0.86451431  0.40389820  0.90595778
   0.91155278  0.49795094  0.09402021
   0.86451058  0.90595380  0.40389042
   0.66287611  0.59620257  0.50214986
   0.60695640  0.46540129  0.65145215
   0.87406787  0.18605248  0.53465788
   0.78101774  0.34857571  0.81394407
   0.87407360  0.53465488  0.18605147
   0.78101927  0.81394103  0.34856813
   0.60695913  0.65145232  0.46540274
   0.62375342  0.56433746  0.56433735
   0.84130685  0.99999859  0.43580958
   0.84131216  0.43581703  0.00000081
   0.29056309  0.40942189  0.59062599
   0.08561672  0.18112212  0.59054199
   0.49501451  0.40932998  0.81878024
   0.08562353  0.59054026  0.18112282
   0.49501471  0.81878190  0.40933042
   0.29056567  0.59062592  0.40942260
   0.13266813  0.39491108  0.66780417
   0.43507691  0.27285877  0.60502240
   0.29863744  0.33217319  0.72713094
   0.43508751  0.60502288  0.27286611
   0.29864085  0.72712471  0.33216634
   0.13267218  0.66780640  0.39491092
   0.03288922  0.49979768  0.67969225
   0.28281566  0.17992860  0.50027005
   0.19283444  0.32029682  0.82008445
   0.28282225  0.50026788  0.17993158
   0.19283248  0.82007964  0.32028766
   0.03289135  0.67969414  0.49979804
   0.79056489  0.40942053  0.59062702
   0.58561979  0.18112684  0.59054455
   0.99501522  0.40933062  0.81878127
   0.58562421  0.59053994  0.18112462
   0.99501278  0.81878110  0.40932992
   0.79056517  0.59062512  0.40942210
   0.63266903  0.39491210  0.66780597
   0.93507754  0.27285968  0.60502267
   0.79863847  0.33217305  0.72713044
   0.93508632  0.60502302  0.27286484
   0.79863895  0.72712486  0.33216507
   0.63267228  0.66780494  0.39491041
   0.53289055  0.49979584  0.67969098
   0.78281639  0.17993017  0.50027031
   0.69283404  0.32029669  0.82008395
   0.78282254  0.50026680  0.17993185
   0.69283197  0.82007884  0.32028715
   0.53289206  0.67969478  0.49979907
 
 position of ions in cartesian coordinates  (Angst):
  -1.49862000 -0.82312000  9.46288000
   3.17271000  1.07315000  9.03670000
   0.83628000 -0.24508000  7.60880000
   3.17275000  7.29035000  5.44640000
   0.83634000  6.71250000  3.59091000
  -1.49858000  8.60733000  4.01700000
   5.50568000 -0.82307000  9.46303000
  10.17702000  1.07319000  9.03685000
   7.84058000 -0.24502000  7.60896000
  10.17705000  7.29039000  5.44654000
   7.84064000  6.71254000  3.59106000
   5.50572000  8.60737000  4.01715000
   2.76373000  3.64624000  6.31423000
  -1.90864000 11.18199000  6.73856000
  -1.90859000  0.24708000 13.05318000
  -1.93614000  4.42261000  7.65862000
   2.72871000 -3.11492000  5.39851000
   2.72867000  6.23278000  0.00057000
   9.76802000  3.64630000  6.31439000
   5.09565000 11.18206000  6.73871000
   5.09570000  0.24711000 13.05332000
   5.06817000  4.42265000  7.65877000
   9.73298000 -3.11485000  5.39864000
   9.73298000  6.23281000  0.00072000
   1.08462000  2.84740000  7.39472000
  -1.25370000 -2.55532000  6.89220000
   3.41585000 -0.28741000 11.82185000
  -1.25363000  7.24666000  1.23178000
   3.41587000 10.38266000  5.66009000
   1.08465000  4.98140000  6.16238000
   1.73235000  3.82289000  6.62016000
  -2.94050000 11.35816000  6.43408000
  -2.94045000 -0.10463000 13.05357000
  -0.28231000  3.07697000  7.78307000
   4.38331000 -2.33417000  6.50041000
   2.04860000 -0.73736000 11.82673000
   4.38339000  6.79680000  1.22756000
   2.04862000 10.61185000  5.27277000
  -0.28233000  5.20305000  6.55533000
  -1.10887000  2.10686000  8.50431000
   3.55777000 -1.22355000  6.97969000
   1.22286000 -0.87802000 10.62554000
   3.55784000  6.65669000  2.42896000
   1.22297000  9.64172000  4.55051000
  -1.10882000  6.31257000  6.07562000
  -0.90115000  4.25428000  7.36712000
   1.42951000 11.78876000  5.68943000
   3.76393000  6.56861000  0.00020000
   8.08893000  2.84748000  7.39485000
   5.75060000 -2.55530000  6.89232000
  10.42016000 -0.28736000 11.82200000
   5.75066000  7.24668000  1.23189000
  10.42015000 10.38267000  5.66023000
   8.08894000  4.98144000  6.16254000
   8.73668000  3.82295000  6.62031000
   4.06384000 11.35820000  6.43422000
   4.06386000 -0.10458000 13.05373000
   6.72195000  3.07701000  7.78323000
  11.38766000 -2.33411000  6.50059000
   9.05292000 -0.73731000 11.82688000
  11.38770000  6.79685000  1.22772000
   9.05291000 10.61185000  5.27289000
   6.72199000  5.20308000  6.55547000
   5.89544000  2.10691000  8.50445000
  10.56205000 -1.22352000  6.97982000
   8.22719000 -0.87796000 10.62568000
  10.56215000  6.65674000  2.42911000
   8.22725000  9.64180000  4.55066000
   5.89548000  6.31262000  6.07576000
   6.10315000  4.25433000  7.36726000
   8.43381000 11.78882000  5.68958000
  10.76825000  6.56865000  0.00034000
   1.73588000  1.72139000  7.71031000
  -0.60200000 -1.71890000  7.70911000
   4.06757000  0.00126000 10.68874000
  -0.60189000  7.53609000  2.36455000
   4.06758000  9.25699000  5.34378000
   1.73592000  5.81754000  5.34488000
  -0.62230000  0.92126000  8.71776000
   4.04550000 -0.44531000  7.89826000
   1.71066000 -0.47123000  9.49226000
   4.04564000  7.06327000  3.56229000
   1.71075000  8.45683000  4.33639000
  -0.62224000  7.09010000  5.15541000
  -2.29266000  2.41253000  8.87294000
   2.37400000 -1.05682000  6.53074000
   0.03924000 -1.35049000 10.70566000
   2.37410000  6.18451000  2.34904000
   0.03926000  9.94731000  4.18131000
  -2.29263000  6.47911000  6.52460000
   8.74021000  1.72141000  7.71047000
   6.40233000 -1.71880000  7.70929000
  11.07188000  0.00131000 10.68890000
   6.40242000  7.53612000  2.36472000
  11.07186000  9.25703000  5.34392000
   8.74022000  5.81758000  5.34502000
   6.38201000  0.92131000  8.71793000
  11.04981000 -0.44525000  7.89841000
   8.71498000 -0.47118000  9.49240000
  11.04993000  7.06333000  3.56242000
   8.71503000  8.45689000  4.33652000
   6.38207000  7.09013000  5.15555000
   4.71167000  2.41256000  8.87307000
   9.37831000 -1.05675000  6.53089000
   7.04354000 -1.35044000 10.70580000
   9.37841000  6.18454000  2.34919000
   7.04356000  9.94735000  4.18145000
   4.71168000  6.47916000  6.52476000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   74196
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   74217
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   74223
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   74223

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   201205. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      29957. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     101337. kBytes
 
     INWAV:  cpu time   13.4902: real time   13.6701
 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          773 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0055: real time    0.0055


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


    POTLOK:  cpu time    0.4566: real time    0.4572
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   17.2488: real time   17.3116
    CORREC:  cpu time    5.7908: real time    5.8058
    CHARGE:  cpu time    1.2794: real time    1.2825
    --------------------------------------------
      LOOP:  cpu time   24.8415: real time   24.9232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8417290E+03  (-0.2775260E-08)
 number of electron     576.0000004 magnetization      -0.0000000
 augmentation part      116.6720376 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       618.96331523
  Ewald energy   TEWEN  =     31285.71414024
  -Hartree energ DENC   =    -73143.94100064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.29600802
  PAW double counting   =     60338.81290717   -61092.06440282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8483.51546725
  atomic energy  EATOM  =     47081.00550931
  ---------------------------------------------------
  free energy    TOTEN  =      -841.72899073 eV

  energy without entropy =     -841.72899073  energy(sigma->0) =     -841.72899073


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




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


    POTLOK:  cpu time    0.4466: real time    0.4469
    SETDIJ:  cpu time    0.0235: real time    0.0235
    TRIAL :  cpu time   17.0051: real time   17.0969
    CORREC:  cpu time    5.7862: real time    5.7958
    CHARGE:  cpu time    1.3147: real time    1.3179
    --------------------------------------------
      LOOP:  cpu time   24.5769: real time   24.6819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1382432E-08  (-0.1680419E-08)
 number of electron     576.0000004 magnetization      -0.0000000
 augmentation part      116.6720397 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       618.96331523
  Ewald energy   TEWEN  =     31285.71414024
  -Hartree energ DENC   =    -73143.94098446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.29598521
  PAW double counting   =     60338.82142715   -61092.07292519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8483.51545822
  atomic energy  EATOM  =     47081.00550931
  ---------------------------------------------------
  free energy    TOTEN  =      -841.72899073 eV

  energy without entropy =     -841.72899073  energy(sigma->0) =     -841.72899073


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


  average scaling for gradient   1.0646


 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 -75.9247       2 -75.9231       3 -75.9247       4 -75.9230       5 -75.9248
       6 -75.9246       7 -75.9247       8 -75.9229       9 -75.9246      10 -75.9229
      11 -75.9246      12 -75.9245      13 -39.2786      14 -39.2784      15 -39.2788
      16 -39.2246      17 -39.2270      18 -39.2266      19 -39.2790      20 -39.2790
      21 -39.2791      22 -39.2247      23 -39.2267      24 -39.2264      25 -57.6992
      26 -57.7000      27 -57.7000      28 -57.7002      29 -57.6999      30 -57.6993
      31 -55.8071      32 -55.8061      33 -55.8063      34 -56.2621      35 -56.2627
      36 -56.2627      37 -56.2629      38 -56.2626      39 -56.2621      40 -59.1122
      41 -59.1142      42 -59.1130      43 -59.1143      44 -59.1128      45 -59.1120
      46 -56.2615      47 -56.2630      48 -56.2633      49 -57.6992      50 -57.7000
      51 -57.6999      52 -57.7002      53 -57.6998      54 -57.6994      55 -55.8072
      56 -55.8063      57 -55.8065      58 -56.2621      59 -56.2626      60 -56.2626
      61 -56.2628      62 -56.2624      63 -56.2621      64 -59.1122      65 -59.1141
      66 -59.1129      67 -59.1141      68 -59.1126      69 -59.1120      70 -56.2616
      71 -56.2631      72 -56.2633      73 -77.6795      74 -77.6774      75 -77.6780
      76 -77.6774      77 -77.6779      78 -77.6797      79 -78.1010      80 -78.1018
      81 -78.0982      82 -78.1011      83 -78.0983      84 -78.1006      85 -77.7042
      86 -77.7056      87 -77.7051      88 -77.7061      89 -77.7045      90 -77.7040
      91 -77.6792      92 -77.6772      93 -77.6778      94 -77.6771      95 -77.6779
      96 -77.6796      97 -78.1009      98 -78.1014      99 -78.0982     100 -78.1011
     101 -78.0979     102 -78.1006     103 -77.7043     104 -77.7057     105 -77.7049
     106 -77.7059     107 -77.7044     108 -77.7040
 
 
 
 E-fermi :  -1.4901     XC(G=0):  -4.6919     alpha+bet : -3.7408


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6684      1.00000
      2     -51.6682      1.00000
      3     -51.6678      1.00000
      4     -51.6678      1.00000
      5     -51.6660      1.00000
      6     -51.6658      1.00000
      7     -51.4842      1.00000
      8     -51.4840      1.00000
      9     -51.4838      1.00000
     10     -51.4838      1.00000
     11     -51.4815      1.00000
     12     -51.4813      1.00000
     13     -51.4395      1.00000
     14     -51.4394      1.00000
     15     -51.4393      1.00000
     16     -51.4393      1.00000
     17     -51.4375      1.00000
     18     -51.4374      1.00000
     19     -46.9306      1.00000
     20     -46.9305      1.00000
     21     -46.9304      1.00000
     22     -46.9304      1.00000
     23     -46.9293      1.00000
     24     -46.9293      1.00000
     25     -46.7573      1.00000
     26     -46.7572      1.00000
     27     -46.7570      1.00000
     28     -46.7569      1.00000
     29     -46.7560      1.00000
     30     -46.7560      1.00000
     31     -46.6941      1.00000
     32     -46.6940      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6927      1.00000
     36     -46.6927      1.00000
     37     -24.4365      1.00000
     38     -24.4351      1.00000
     39     -24.4036      1.00000
     40     -24.3974      1.00000
     41     -24.3541      1.00000
     42     -24.3522      1.00000
     43     -24.3147      1.00000
     44     -24.3074      1.00000
     45     -24.2940      1.00000
     46     -24.2928      1.00000
     47     -24.2891      1.00000
     48     -24.2848      1.00000
     49     -22.7278      1.00000
     50     -22.7162      1.00000
     51     -22.7048      1.00000
     52     -22.7015      1.00000
     53     -22.6982      1.00000
     54     -22.6900      1.00000
     55     -22.6426      1.00000
     56     -22.6126      1.00000
     57     -22.6109      1.00000
     58     -22.6057      1.00000
     59     -22.5988      1.00000
     60     -22.5853      1.00000
     61     -22.0042      1.00000
     62     -22.0019      1.00000
     63     -21.9953      1.00000
     64     -21.9871      1.00000
     65     -21.9860      1.00000
     66     -21.9826      1.00000
     67     -21.9822      1.00000
     68     -21.9778      1.00000
     69     -21.9630      1.00000
     70     -21.9619      1.00000
     71     -21.9404      1.00000
     72     -21.9359      1.00000
     73     -18.3253      1.00000
     74     -18.3202      1.00000
     75     -18.3198      1.00000
     76     -18.3071      1.00000
     77     -18.3045      1.00000
     78     -18.3026      1.00000
     79     -15.9865      1.00000
     80     -15.9798      1.00000
     81     -15.9692      1.00000
     82     -15.9407      1.00000
     83     -15.9289      1.00000
     84     -15.9200      1.00000
     85     -15.7968      1.00000
     86     -15.7963      1.00000
     87     -15.7914      1.00000
     88     -15.7854      1.00000
     89     -15.7767      1.00000
     90     -15.7759      1.00000
     91     -13.0365      1.00000
     92     -13.0196      1.00000
     93     -12.9772      1.00000
     94     -12.9524      1.00000
     95     -12.8775      1.00000
     96     -12.8610      1.00000
     97     -12.8042      1.00000
     98     -12.7676      1.00000
     99     -12.7628      1.00000
    100     -12.7380      1.00000
    101     -12.7255      1.00000
    102     -12.7181      1.00000
    103     -11.8796      1.00000
    104     -11.8723      1.00000
    105     -11.8660      1.00000
    106     -11.8604      1.00000
    107     -11.8435      1.00000
    108     -11.8359      1.00000
    109     -11.2143      1.00000
    110     -11.1560      1.00000
    111     -11.0736      1.00000
    112     -11.0340      1.00000
    113     -10.9077      1.00000
    114     -10.8999      1.00000
    115     -10.3773      1.00000
    116     -10.3559      1.00000
    117     -10.3269      1.00000
    118     -10.2942      1.00000
    119     -10.2351      1.00000
    120     -10.1607      1.00000
    121     -10.0205      1.00000
    122      -9.9965      1.00000
    123      -9.9483      1.00000
    124      -9.8954      1.00000
    125      -9.8837      1.00000
    126      -9.8538      1.00000
    127      -9.8393      1.00000
    128      -9.6940      1.00000
    129      -9.6748      1.00000
    130      -9.6423      1.00000
    131      -9.6291      1.00000
    132      -9.4634      1.00000
    133      -9.3227      1.00000
    134      -9.3029      1.00000
    135      -9.2862      1.00000
    136      -9.2852      1.00000
    137      -9.2486      1.00000
    138      -9.2177      1.00000
    139      -9.0729      1.00000
    140      -8.9986      1.00000
    141      -8.9764      1.00000
    142      -8.9655      1.00000
    143      -8.9585      1.00000
    144      -8.9360      1.00000
    145      -8.8112      1.00000
    146      -8.7682      1.00000
    147      -8.7643      1.00000
    148      -8.7459      1.00000
    149      -8.7319      1.00000
    150      -8.6630      1.00000
    151      -8.5828      1.00000
    152      -8.5433      1.00000
    153      -8.5407      1.00000
    154      -8.5329      1.00000
    155      -8.5128      1.00000
    156      -8.3748      1.00000
    157      -8.3308      1.00000
    158      -8.3092      1.00000
    159      -8.2003      1.00000
    160      -8.1575      1.00000
    161      -8.1206      1.00000
    162      -8.1035      1.00000
    163      -7.7899      1.00000
    164      -7.7648      1.00000
    165      -7.7120      1.00000
    166      -7.7070      1.00000
    167      -7.7005      1.00000
    168      -7.6754      1.00000
    169      -7.6449      1.00000
    170      -7.6381      1.00000
    171      -7.5983      1.00000
    172      -7.5877      1.00000
    173      -7.5764      1.00000
    174      -7.5654      1.00000
    175      -7.5233      1.00000
    176      -7.5145      1.00000
    177      -7.4895      1.00000
    178      -7.4823      1.00000
    179      -7.4672      1.00000
    180      -7.4074      1.00000
    181      -7.0652      1.00000
    182      -7.0292      1.00000
    183      -7.0103      1.00000
    184      -6.9945      1.00000
    185      -6.9638      1.00000
    186      -6.8976      1.00000
    187      -6.6138      1.00000
    188      -6.5878      1.00000
    189      -6.5816      1.00000
    190      -6.5312      1.00000
    191      -6.5097      1.00000
    192      -6.4854      1.00000
    193      -6.1291      1.00000
    194      -6.0731      1.00000
    195      -6.0687      1.00000
    196      -6.0254      1.00000
    197      -6.0237      1.00000
    198      -5.9798      1.00000
    199      -5.7880      1.00000
    200      -5.7118      1.00000
    201      -5.7085      1.00000
    202      -5.6567      1.00000
    203      -5.6160      1.00000
    204      -5.5896      1.00000
    205      -5.5147      1.00000
    206      -5.5066      1.00000
    207      -5.4865      1.00000
    208      -5.4348      1.00000
    209      -5.3773      1.00000
    210      -5.2836      1.00000
    211      -5.2388      1.00000
    212      -5.2223      1.00000
    213      -5.2159      1.00000
    214      -5.1690      1.00000
    215      -5.1545      1.00000
    216      -5.1324      1.00000
    217      -5.0868      1.00000
    218      -5.0639      1.00000
    219      -5.0274      1.00000
    220      -5.0259      1.00000
    221      -4.9729      1.00000
    222      -4.9489      1.00000
    223      -4.8802      1.00000
    224      -4.8502      1.00000
    225      -4.8264      1.00000
    226      -4.8254      1.00000
    227      -4.7375      1.00000
    228      -4.7275      1.00000
    229      -4.6011      1.00000
    230      -4.5646      1.00000
    231      -4.5030      1.00000
    232      -4.4770      1.00000
    233      -4.4514      1.00000
    234      -4.3976      1.00000
    235      -4.3378      1.00000
    236      -4.3230      1.00000
    237      -4.3171      1.00000
    238      -4.2943      1.00000
    239      -4.2315      1.00000
    240      -4.2239      1.00000
    241      -4.1399      1.00000
    242      -4.1382      1.00000
    243      -4.0470      1.00000
    244      -3.9655      1.00000
    245      -3.8918      1.00000
    246      -3.8671      1.00000
    247      -3.7560      1.00000
    248      -3.7464      1.00000
    249      -3.6944      1.00000
    250      -3.6859      1.00000
    251      -3.6671      1.00000
    252      -3.6465      1.00000
    253      -3.6009      1.00000
    254      -3.5717      1.00000
    255      -3.5348      1.00000
    256      -3.5225      1.00000
    257      -3.4725      1.00000
    258      -3.4676      1.00000
    259      -3.3530      1.00000
    260      -3.3094      1.00000
    261      -3.2914      1.00000
    262      -3.2479      1.00000
    263      -3.2333      1.00000
    264      -3.1887      1.00000
    265      -3.0148      1.00000
    266      -2.9641      1.00000
    267      -2.9633      1.00000
    268      -2.9537      1.00000
    269      -2.9374      1.00000
    270      -2.8744      1.00000
    271      -2.8464      1.00000
    272      -2.8303      1.00000
    273      -2.7754      1.00000
    274      -2.7663      1.00000
    275      -2.7321      1.00000
    276      -2.7034      1.00000
    277      -2.5817      1.00000
    278      -2.5461      1.00000
    279      -2.5078      1.00000
    280      -2.4757      1.00000
    281      -2.4747      1.00000
    282      -2.4290      1.00000
    283      -1.7882      1.00000
    284      -1.7385      1.00000
    285      -1.6985      1.00000
    286      -1.6771      1.00000
    287      -1.6392      1.00000
    288      -1.6271      1.00000
    289       0.1697      0.00000
    290       0.1804      0.00000
    291       0.2408      0.00000
    292       0.2497      0.00000
    293       0.2755      0.00000
    294       0.2855      0.00000
    295       0.3300      0.00000
    296       0.3462      0.00000
    297       0.3616      0.00000
    298       0.3697      0.00000
    299       0.4144      0.00000
    300       0.4329      0.00000
    301       0.5484      0.00000
    302       0.5952      0.00000
    303       0.6185      0.00000
    304       0.6639      0.00000
    305       0.7008      0.00000
    306       0.7232      0.00000
    307       0.7708      0.00000
    308       0.7935      0.00000
    309       0.8294      0.00000
    310       0.8450      0.00000
    311       0.8866      0.00000
    312       0.8882      0.00000
    313       0.9338      0.00000
    314       0.9791      0.00000
    315       0.9845      0.00000
    316       1.0029      0.00000
    317       1.0105      0.00000
    318       1.0659      0.00000
    319       1.0915      0.00000
    320       1.1013      0.00000
    321       1.1159      0.00000
    322       1.1345      0.00000
    323       1.1351      0.00000
    324       1.1588      0.00000
    325       1.7105      0.00000
    326       1.8027      0.00000
    327       1.8147      0.00000
    328       1.8798      0.00000
    329       1.9079      0.00000
    330       1.9431      0.00000
    331       1.9899      0.00000
    332       2.0232      0.00000
    333       2.1321      0.00000
    334       2.1368      0.00000
    335       2.2061      0.00000
    336       2.3053      0.00000
    337       2.4207      0.00000
    338       2.4793      0.00000
    339       2.5173      0.00000
    340       2.5547      0.00000
    341       2.6256      0.00000
    342       2.6436      0.00000
    343       2.7516      0.00000
    344       2.9043      0.00000
    345       2.9320      0.00000
    346       2.9972      0.00000
    347       3.0705      0.00000
    348       3.1929      0.00000
    349       3.2535      0.00000
    350       3.3674      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6684      1.00000
      2     -51.6682      1.00000
      3     -51.6678      1.00000
      4     -51.6678      1.00000
      5     -51.6660      1.00000
      6     -51.6658      1.00000
      7     -51.4842      1.00000
      8     -51.4840      1.00000
      9     -51.4838      1.00000
     10     -51.4838      1.00000
     11     -51.4815      1.00000
     12     -51.4813      1.00000
     13     -51.4395      1.00000
     14     -51.4394      1.00000
     15     -51.4393      1.00000
     16     -51.4393      1.00000
     17     -51.4375      1.00000
     18     -51.4374      1.00000
     19     -46.9306      1.00000
     20     -46.9305      1.00000
     21     -46.9304      1.00000
     22     -46.9304      1.00000
     23     -46.9293      1.00000
     24     -46.9293      1.00000
     25     -46.7573      1.00000
     26     -46.7572      1.00000
     27     -46.7570      1.00000
     28     -46.7569      1.00000
     29     -46.7560      1.00000
     30     -46.7560      1.00000
     31     -46.6941      1.00000
     32     -46.6940      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6927      1.00000
     36     -46.6927      1.00000
     37     -24.4378      1.00000
     38     -24.4338      1.00000
     39     -24.4011      1.00000
     40     -24.3999      1.00000
     41     -24.3566      1.00000
     42     -24.3495      1.00000
     43     -24.3122      1.00000
     44     -24.3102      1.00000
     45     -24.2966      1.00000
     46     -24.2899      1.00000
     47     -24.2877      1.00000
     48     -24.2862      1.00000
     49     -22.7259      1.00000
     50     -22.7131      1.00000
     51     -22.7110      1.00000
     52     -22.7040      1.00000
     53     -22.7031      1.00000
     54     -22.6793      1.00000
     55     -22.6392      1.00000
     56     -22.6251      1.00000
     57     -22.6106      1.00000
     58     -22.6026      1.00000
     59     -22.5945      1.00000
     60     -22.5861      1.00000
     61     -22.0057      1.00000
     62     -22.0010      1.00000
     63     -21.9907      1.00000
     64     -21.9901      1.00000
     65     -21.9894      1.00000
     66     -21.9818      1.00000
     67     -21.9810      1.00000
     68     -21.9759      1.00000
     69     -21.9663      1.00000
     70     -21.9606      1.00000
     71     -21.9388      1.00000
     72     -21.9370      1.00000
     73     -18.3311      1.00000
     74     -18.3144      1.00000
     75     -18.3125      1.00000
     76     -18.3116      1.00000
     77     -18.3059      1.00000
     78     -18.3040      1.00000
     79     -16.0038      1.00000
     80     -15.9609      1.00000
     81     -15.9528      1.00000
     82     -15.9490      1.00000
     83     -15.9365      1.00000
     84     -15.9221      1.00000
     85     -15.8059      1.00000
     86     -15.7875      1.00000
     87     -15.7858      1.00000
     88     -15.7849      1.00000
     89     -15.7817      1.00000
     90     -15.7769      1.00000
     91     -13.0714      1.00000
     92     -12.9760      1.00000
     93     -12.9558      1.00000
     94     -12.9452      1.00000
     95     -12.9099      1.00000
     96     -12.8504      1.00000
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    334       2.1800      0.00000
    335       2.2123      0.00000
    336       2.3109      0.00000
    337       2.4075      0.00000
    338       2.4536      0.00000
    339       2.5300      0.00000
    340       2.5602      0.00000
    341       2.6005      0.00000
    342       2.6616      0.00000
    343       2.7322      0.00000
    344       2.8215      0.00000
    345       2.9641      0.00000
    346       2.9771      0.00000
    347       3.0497      0.00000
    348       3.2007      0.00000
    349       3.2676      0.00000
    350       3.3709      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6684      1.00000
      2     -51.6682      1.00000
      3     -51.6678      1.00000
      4     -51.6678      1.00000
      5     -51.6660      1.00000
      6     -51.6658      1.00000
      7     -51.4842      1.00000
      8     -51.4840      1.00000
      9     -51.4838      1.00000
     10     -51.4838      1.00000
     11     -51.4815      1.00000
     12     -51.4813      1.00000
     13     -51.4395      1.00000
     14     -51.4394      1.00000
     15     -51.4393      1.00000
     16     -51.4393      1.00000
     17     -51.4375      1.00000
     18     -51.4374      1.00000
     19     -46.9306      1.00000
     20     -46.9305      1.00000
     21     -46.9304      1.00000
     22     -46.9304      1.00000
     23     -46.9293      1.00000
     24     -46.9293      1.00000
     25     -46.7573      1.00000
     26     -46.7572      1.00000
     27     -46.7570      1.00000
     28     -46.7569      1.00000
     29     -46.7560      1.00000
     30     -46.7560      1.00000
     31     -46.6941      1.00000
     32     -46.6940      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6927      1.00000
     36     -46.6927      1.00000
     37     -24.4387      1.00000
     38     -24.4329      1.00000
     39     -24.4028      1.00000
     40     -24.3983      1.00000
     41     -24.3544      1.00000
     42     -24.3515      1.00000
     43     -24.3129      1.00000
     44     -24.3101      1.00000
     45     -24.2953      1.00000
     46     -24.2907      1.00000
     47     -24.2900      1.00000
     48     -24.2840      1.00000
     49     -22.7266      1.00000
     50     -22.7221      1.00000
     51     -22.7139      1.00000
     52     -22.6993      1.00000
     53     -22.6861      1.00000
     54     -22.6812      1.00000
     55     -22.6403      1.00000
     56     -22.6291      1.00000
     57     -22.6207      1.00000
     58     -22.6057      1.00000
     59     -22.5887      1.00000
     60     -22.5805      1.00000
     61     -22.0048      1.00000
     62     -22.0017      1.00000
     63     -21.9936      1.00000
     64     -21.9902      1.00000
     65     -21.9880      1.00000
     66     -21.9821      1.00000
     67     -21.9780      1.00000
     68     -21.9773      1.00000
     69     -21.9652      1.00000
     70     -21.9611      1.00000
     71     -21.9412      1.00000
     72     -21.9352      1.00000
     73     -18.3352      1.00000
     74     -18.3185      1.00000
     75     -18.3094      1.00000
     76     -18.3080      1.00000
     77     -18.3044      1.00000
     78     -18.3040      1.00000
     79     -16.0155      1.00000
     80     -15.9760      1.00000
     81     -15.9485      1.00000
     82     -15.9365      1.00000
     83     -15.9273      1.00000
     84     -15.9222      1.00000
     85     -15.7985      1.00000
     86     -15.7950      1.00000
     87     -15.7869      1.00000
     88     -15.7826      1.00000
     89     -15.7821      1.00000
     90     -15.7757      1.00000
     91     -13.0949      1.00000
     92     -13.0413      1.00000
     93     -12.9849      1.00000
     94     -12.9095      1.00000
     95     -12.8579      1.00000
     96     -12.8558      1.00000
     97     -12.7751      1.00000
     98     -12.7633      1.00000
     99     -12.7542      1.00000
    100     -12.7438      1.00000
    101     -12.7308      1.00000
    102     -12.7104      1.00000
    103     -11.8832      1.00000
    104     -11.8776      1.00000
    105     -11.8672      1.00000
    106     -11.8515      1.00000
    107     -11.8392      1.00000
    108     -11.8294      1.00000
    109     -11.3138      1.00000
    110     -11.2047      1.00000
    111     -11.0829      1.00000
    112     -10.9764      1.00000
    113     -10.8844      1.00000
    114     -10.8716      1.00000
    115     -10.3828      1.00000
    116     -10.3620      1.00000
    117     -10.3014      1.00000
    118     -10.2188      1.00000
    119     -10.1789      1.00000
    120     -10.1396      1.00000
    121     -10.0208      1.00000
    122     -10.0083      1.00000
    123      -9.9912      1.00000
    124      -9.9586      1.00000
    125      -9.9044      1.00000
    126      -9.8408      1.00000
    127      -9.8230      1.00000
    128      -9.8174      1.00000
    129      -9.7305      1.00000
    130      -9.6056      1.00000
    131      -9.5111      1.00000
    132      -9.4285      1.00000
    133      -9.3479      1.00000
    134      -9.3294      1.00000
    135      -9.2914      1.00000
    136      -9.2670      1.00000
    137      -9.2521      1.00000
    138      -9.2212      1.00000
    139      -9.1022      1.00000
    140      -9.0218      1.00000
    141      -8.9994      1.00000
    142      -8.9635      1.00000
    143      -8.9387      1.00000
    144      -8.9048      1.00000
    145      -8.8062      1.00000
    146      -8.7808      1.00000
    147      -8.7542      1.00000
    148      -8.7223      1.00000
    149      -8.7092      1.00000
    150      -8.6790      1.00000
    151      -8.5881      1.00000
    152      -8.5822      1.00000
    153      -8.5628      1.00000
    154      -8.5126      1.00000
    155      -8.4056      1.00000
    156      -8.3951      1.00000
    157      -8.3570      1.00000
    158      -8.3475      1.00000
    159      -8.2152      1.00000
    160      -8.1725      1.00000
    161      -8.1126      1.00000
    162      -8.0531      1.00000
    163      -7.8137      1.00000
    164      -7.7885      1.00000
    165      -7.7149      1.00000
    166      -7.6993      1.00000
    167      -7.6958      1.00000
    168      -7.6878      1.00000
    169      -7.6730      1.00000
    170      -7.6249      1.00000
    171      -7.6124      1.00000
    172      -7.5761      1.00000
    173      -7.5666      1.00000
    174      -7.5588      1.00000
    175      -7.5442      1.00000
    176      -7.5167      1.00000
    177      -7.4682      1.00000
    178      -7.4553      1.00000
    179      -7.4316      1.00000
    180      -7.4060      1.00000
    181      -7.0911      1.00000
    182      -7.0734      1.00000
    183      -7.0249      1.00000
    184      -6.9443      1.00000
    185      -6.9388      1.00000
    186      -6.9044      1.00000
    187      -6.6137      1.00000
    188      -6.6027      1.00000
    189      -6.5698      1.00000
    190      -6.5374      1.00000
    191      -6.5019      1.00000
    192      -6.4860      1.00000
    193      -6.1356      1.00000
    194      -6.0939      1.00000
    195      -6.0748      1.00000
    196      -6.0154      1.00000
    197      -6.0055      1.00000
    198      -5.9736      1.00000
    199      -5.7980      1.00000
    200      -5.7271      1.00000
    201      -5.6902      1.00000
    202      -5.6488      1.00000
    203      -5.6351      1.00000
    204      -5.6128      1.00000
    205      -5.5595      1.00000
    206      -5.5152      1.00000
    207      -5.4807      1.00000
    208      -5.3905      1.00000
    209      -5.3617      1.00000
    210      -5.2850      1.00000
    211      -5.2359      1.00000
    212      -5.2160      1.00000
    213      -5.1955      1.00000
    214      -5.1727      1.00000
    215      -5.1570      1.00000
    216      -5.1301      1.00000
    217      -5.0801      1.00000
    218      -5.0709      1.00000
    219      -5.0304      1.00000
    220      -5.0178      1.00000
    221      -4.9761      1.00000
    222      -4.9471      1.00000
    223      -4.8707      1.00000
    224      -4.8520      1.00000
    225      -4.8381      1.00000
    226      -4.8186      1.00000
    227      -4.7427      1.00000
    228      -4.7282      1.00000
    229      -4.6063      1.00000
    230      -4.5560      1.00000
    231      -4.5114      1.00000
    232      -4.4768      1.00000
    233      -4.4597      1.00000
    234      -4.4098      1.00000
    235      -4.3266      1.00000
    236      -4.3113      1.00000
    237      -4.2961      1.00000
    238      -4.2733      1.00000
    239      -4.2563      1.00000
    240      -4.2229      1.00000
    241      -4.1510      1.00000
    242      -4.1417      1.00000
    243      -4.0300      1.00000
    244      -3.9723      1.00000
    245      -3.9210      1.00000
    246      -3.8484      1.00000
    247      -3.7827      1.00000
    248      -3.7193      1.00000
    249      -3.6970      1.00000
    250      -3.6904      1.00000
    251      -3.6733      1.00000
    252      -3.6378      1.00000
    253      -3.6037      1.00000
    254      -3.5637      1.00000
    255      -3.5488      1.00000
    256      -3.5263      1.00000
    257      -3.4767      1.00000
    258      -3.4643      1.00000
    259      -3.3532      1.00000
    260      -3.3229      1.00000
    261      -3.2968      1.00000
    262      -3.2343      1.00000
    263      -3.2102      1.00000
    264      -3.1922      1.00000
    265      -3.0163      1.00000
    266      -2.9723      1.00000
    267      -2.9650      1.00000
    268      -2.9526      1.00000
    269      -2.9287      1.00000
    270      -2.8805      1.00000
    271      -2.8454      1.00000
    272      -2.8168      1.00000
    273      -2.8000      1.00000
    274      -2.7728      1.00000
    275      -2.7129      1.00000
    276      -2.6897      1.00000
    277      -2.5869      1.00000
    278      -2.5623      1.00000
    279      -2.5004      1.00000
    280      -2.4800      1.00000
    281      -2.4703      1.00000
    282      -2.4317      1.00000
    283      -1.8119      1.00000
    284      -1.7256      1.00000
    285      -1.7147      1.00000
    286      -1.6627      1.00000
    287      -1.6301      1.00000
    288      -1.6170      1.00000
    289       0.1472      0.00000
    290       0.2007      0.00000
    291       0.2341      0.00000
    292       0.2443      0.00000
    293       0.2754      0.00000
    294       0.2843      0.00000
    295       0.2981      0.00000
    296       0.3361      0.00000
    297       0.3401      0.00000
    298       0.4130      0.00000
    299       0.4370      0.00000
    300       0.4716      0.00000
    301       0.5515      0.00000
    302       0.5651      0.00000
    303       0.6356      0.00000
    304       0.6551      0.00000
    305       0.6760      0.00000
    306       0.7310      0.00000
    307       0.7511      0.00000
    308       0.7754      0.00000
    309       0.8465      0.00000
    310       0.8619      0.00000
    311       0.8839      0.00000
    312       0.9162      0.00000
    313       0.9460      0.00000
    314       0.9640      0.00000
    315       0.9901      0.00000
    316       0.9993      0.00000
    317       1.0088      0.00000
    318       1.0602      0.00000
    319       1.0850      0.00000
    320       1.0970      0.00000
    321       1.1200      0.00000
    322       1.1322      0.00000
    323       1.1443      0.00000
    324       1.1705      0.00000
    325       1.7045      0.00000
    326       1.7534      0.00000
    327       1.7920      0.00000
    328       1.8191      0.00000
    329       1.9280      0.00000
    330       1.9797      0.00000
    331       2.0188      0.00000
    332       2.0818      0.00000
    333       2.1268      0.00000
    334       2.1800      0.00000
    335       2.2123      0.00000
    336       2.3109      0.00000
    337       2.4075      0.00000
    338       2.4536      0.00000
    339       2.5301      0.00000
    340       2.5602      0.00000
    341       2.6004      0.00000
    342       2.6618      0.00000
    343       2.7320      0.00000
    344       2.8221      0.00000
    345       2.9635      0.00000
    346       2.9785      0.00000
    347       3.0438      0.00000
    348       3.1939      0.00000
    349       3.2609      0.00000
    350       3.3681      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6683      1.00000
      2     -51.6681      1.00000
      3     -51.6680      1.00000
      4     -51.6680      1.00000
      5     -51.6658      1.00000
      6     -51.6658      1.00000
      7     -51.4841      1.00000
      8     -51.4840      1.00000
      9     -51.4839      1.00000
     10     -51.4839      1.00000
     11     -51.4813      1.00000
     12     -51.4813      1.00000
     13     -51.4396      1.00000
     14     -51.4395      1.00000
     15     -51.4395      1.00000
     16     -51.4393      1.00000
     17     -51.4373      1.00000
     18     -51.4373      1.00000
     19     -46.9307      1.00000
     20     -46.9305      1.00000
     21     -46.9303      1.00000
     22     -46.9303      1.00000
     23     -46.9295      1.00000
     24     -46.9294      1.00000
     25     -46.7571      1.00000
     26     -46.7571      1.00000
     27     -46.7571      1.00000
     28     -46.7569      1.00000
     29     -46.7562      1.00000
     30     -46.7561      1.00000
     31     -46.6939      1.00000
     32     -46.6938      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6929      1.00000
     36     -46.6928      1.00000
     37     -24.4365      1.00000
     38     -24.4351      1.00000
     39     -24.4035      1.00000
     40     -24.3974      1.00000
     41     -24.3540      1.00000
     42     -24.3521      1.00000
     43     -24.3147      1.00000
     44     -24.3074      1.00000
     45     -24.2940      1.00000
     46     -24.2928      1.00000
     47     -24.2891      1.00000
     48     -24.2848      1.00000
     49     -22.7277      1.00000
     50     -22.7163      1.00000
     51     -22.7047      1.00000
     52     -22.7014      1.00000
     53     -22.6982      1.00000
     54     -22.6902      1.00000
     55     -22.6425      1.00000
     56     -22.6125      1.00000
     57     -22.6109      1.00000
     58     -22.6057      1.00000
     59     -22.5988      1.00000
     60     -22.5854      1.00000
     61     -22.0042      1.00000
     62     -22.0018      1.00000
     63     -21.9953      1.00000
     64     -21.9870      1.00000
     65     -21.9860      1.00000
     66     -21.9826      1.00000
     67     -21.9822      1.00000
     68     -21.9779      1.00000
     69     -21.9631      1.00000
     70     -21.9619      1.00000
     71     -21.9404      1.00000
     72     -21.9359      1.00000
     73     -18.3253      1.00000
     74     -18.3202      1.00000
     75     -18.3198      1.00000
     76     -18.3071      1.00000
     77     -18.3045      1.00000
     78     -18.3025      1.00000
     79     -15.9865      1.00000
     80     -15.9798      1.00000
     81     -15.9692      1.00000
     82     -15.9407      1.00000
     83     -15.9289      1.00000
     84     -15.9200      1.00000
     85     -15.7968      1.00000
     86     -15.7963      1.00000
     87     -15.7915      1.00000
     88     -15.7854      1.00000
     89     -15.7767      1.00000
     90     -15.7759      1.00000
     91     -13.0365      1.00000
     92     -13.0196      1.00000
     93     -12.9772      1.00000
     94     -12.9524      1.00000
     95     -12.8775      1.00000
     96     -12.8610      1.00000
     97     -12.8042      1.00000
     98     -12.7676      1.00000
     99     -12.7628      1.00000
    100     -12.7380      1.00000
    101     -12.7255      1.00000
    102     -12.7181      1.00000
    103     -11.8795      1.00000
    104     -11.8723      1.00000
    105     -11.8660      1.00000
    106     -11.8604      1.00000
    107     -11.8436      1.00000
    108     -11.8359      1.00000
    109     -11.2143      1.00000
    110     -11.1560      1.00000
    111     -11.0736      1.00000
    112     -11.0340      1.00000
    113     -10.9077      1.00000
    114     -10.8998      1.00000
    115     -10.3773      1.00000
    116     -10.3559      1.00000
    117     -10.3269      1.00000
    118     -10.2942      1.00000
    119     -10.2351      1.00000
    120     -10.1607      1.00000
    121     -10.0205      1.00000
    122      -9.9965      1.00000
    123      -9.9483      1.00000
    124      -9.8954      1.00000
    125      -9.8836      1.00000
    126      -9.8538      1.00000
    127      -9.8393      1.00000
    128      -9.6940      1.00000
    129      -9.6748      1.00000
    130      -9.6423      1.00000
    131      -9.6292      1.00000
    132      -9.4634      1.00000
    133      -9.3227      1.00000
    134      -9.3029      1.00000
    135      -9.2862      1.00000
    136      -9.2852      1.00000
    137      -9.2486      1.00000
    138      -9.2178      1.00000
    139      -9.0728      1.00000
    140      -8.9986      1.00000
    141      -8.9764      1.00000
    142      -8.9655      1.00000
    143      -8.9585      1.00000
    144      -8.9360      1.00000
    145      -8.8112      1.00000
    146      -8.7682      1.00000
    147      -8.7643      1.00000
    148      -8.7460      1.00000
    149      -8.7319      1.00000
    150      -8.6630      1.00000
    151      -8.5828      1.00000
    152      -8.5433      1.00000
    153      -8.5407      1.00000
    154      -8.5329      1.00000
    155      -8.5128      1.00000
    156      -8.3748      1.00000
    157      -8.3308      1.00000
    158      -8.3093      1.00000
    159      -8.2003      1.00000
    160      -8.1575      1.00000
    161      -8.1205      1.00000
    162      -8.1035      1.00000
    163      -7.7899      1.00000
    164      -7.7648      1.00000
    165      -7.7120      1.00000
    166      -7.7069      1.00000
    167      -7.7005      1.00000
    168      -7.6754      1.00000
    169      -7.6449      1.00000
    170      -7.6381      1.00000
    171      -7.5984      1.00000
    172      -7.5877      1.00000
    173      -7.5764      1.00000
    174      -7.5653      1.00000
    175      -7.5233      1.00000
    176      -7.5146      1.00000
    177      -7.4895      1.00000
    178      -7.4823      1.00000
    179      -7.4672      1.00000
    180      -7.4074      1.00000
    181      -7.0653      1.00000
    182      -7.0292      1.00000
    183      -7.0103      1.00000
    184      -6.9945      1.00000
    185      -6.9638      1.00000
    186      -6.8976      1.00000
    187      -6.6138      1.00000
    188      -6.5878      1.00000
    189      -6.5816      1.00000
    190      -6.5312      1.00000
    191      -6.5097      1.00000
    192      -6.4854      1.00000
    193      -6.1290      1.00000
    194      -6.0731      1.00000
    195      -6.0688      1.00000
    196      -6.0254      1.00000
    197      -6.0236      1.00000
    198      -5.9798      1.00000
    199      -5.7880      1.00000
    200      -5.7119      1.00000
    201      -5.7085      1.00000
    202      -5.6567      1.00000
    203      -5.6161      1.00000
    204      -5.5896      1.00000
    205      -5.5147      1.00000
    206      -5.5067      1.00000
    207      -5.4865      1.00000
    208      -5.4348      1.00000
    209      -5.3773      1.00000
    210      -5.2836      1.00000
    211      -5.2388      1.00000
    212      -5.2222      1.00000
    213      -5.2159      1.00000
    214      -5.1690      1.00000
    215      -5.1545      1.00000
    216      -5.1323      1.00000
    217      -5.0868      1.00000
    218      -5.0639      1.00000
    219      -5.0275      1.00000
    220      -5.0260      1.00000
    221      -4.9729      1.00000
    222      -4.9489      1.00000
    223      -4.8802      1.00000
    224      -4.8502      1.00000
    225      -4.8264      1.00000
    226      -4.8254      1.00000
    227      -4.7375      1.00000
    228      -4.7275      1.00000
    229      -4.6012      1.00000
    230      -4.5647      1.00000
    231      -4.5030      1.00000
    232      -4.4771      1.00000
    233      -4.4514      1.00000
    234      -4.3976      1.00000
    235      -4.3378      1.00000
    236      -4.3230      1.00000
    237      -4.3171      1.00000
    238      -4.2943      1.00000
    239      -4.2315      1.00000
    240      -4.2239      1.00000
    241      -4.1399      1.00000
    242      -4.1382      1.00000
    243      -4.0469      1.00000
    244      -3.9655      1.00000
    245      -3.8917      1.00000
    246      -3.8671      1.00000
    247      -3.7560      1.00000
    248      -3.7464      1.00000
    249      -3.6944      1.00000
    250      -3.6859      1.00000
    251      -3.6671      1.00000
    252      -3.6466      1.00000
    253      -3.6008      1.00000
    254      -3.5717      1.00000
    255      -3.5349      1.00000
    256      -3.5224      1.00000
    257      -3.4725      1.00000
    258      -3.4676      1.00000
    259      -3.3530      1.00000
    260      -3.3095      1.00000
    261      -3.2914      1.00000
    262      -3.2478      1.00000
    263      -3.2333      1.00000
    264      -3.1887      1.00000
    265      -3.0149      1.00000
    266      -2.9641      1.00000
    267      -2.9632      1.00000
    268      -2.9537      1.00000
    269      -2.9375      1.00000
    270      -2.8744      1.00000
    271      -2.8464      1.00000
    272      -2.8303      1.00000
    273      -2.7753      1.00000
    274      -2.7664      1.00000
    275      -2.7321      1.00000
    276      -2.7033      1.00000
    277      -2.5817      1.00000
    278      -2.5461      1.00000
    279      -2.5078      1.00000
    280      -2.4757      1.00000
    281      -2.4747      1.00000
    282      -2.4290      1.00000
    283      -1.7883      1.00000
    284      -1.7385      1.00000
    285      -1.6984      1.00000
    286      -1.6770      1.00000
    287      -1.6392      1.00000
    288      -1.6271      1.00000
    289       0.1697      0.00000
    290       0.1804      0.00000
    291       0.2408      0.00000
    292       0.2497      0.00000
    293       0.2754      0.00000
    294       0.2855      0.00000
    295       0.3300      0.00000
    296       0.3462      0.00000
    297       0.3616      0.00000
    298       0.3697      0.00000
    299       0.4144      0.00000
    300       0.4329      0.00000
    301       0.5485      0.00000
    302       0.5952      0.00000
    303       0.6184      0.00000
    304       0.6640      0.00000
    305       0.7008      0.00000
    306       0.7233      0.00000
    307       0.7708      0.00000
    308       0.7934      0.00000
    309       0.8294      0.00000
    310       0.8450      0.00000
    311       0.8866      0.00000
    312       0.8882      0.00000
    313       0.9338      0.00000
    314       0.9792      0.00000
    315       0.9844      0.00000
    316       1.0029      0.00000
    317       1.0105      0.00000
    318       1.0658      0.00000
    319       1.0915      0.00000
    320       1.1013      0.00000
    321       1.1159      0.00000
    322       1.1345      0.00000
    323       1.1351      0.00000
    324       1.1588      0.00000
    325       1.7105      0.00000
    326       1.8027      0.00000
    327       1.8147      0.00000
    328       1.8798      0.00000
    329       1.9080      0.00000
    330       1.9430      0.00000
    331       1.9899      0.00000
    332       2.0232      0.00000
    333       2.1321      0.00000
    334       2.1368      0.00000
    335       2.2061      0.00000
    336       2.3053      0.00000
    337       2.4207      0.00000
    338       2.4793      0.00000
    339       2.5173      0.00000
    340       2.5548      0.00000
    341       2.6256      0.00000
    342       2.6436      0.00000
    343       2.7514      0.00000
    344       2.8945      0.00000
    345       2.9285      0.00000
    346       2.9979      0.00000
    347       3.0670      0.00000
    348       3.1902      0.00000
    349       3.2552      0.00000
    350       3.3313      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6683      1.00000
      2     -51.6681      1.00000
      3     -51.6680      1.00000
      4     -51.6680      1.00000
      5     -51.6658      1.00000
      6     -51.6658      1.00000
      7     -51.4841      1.00000
      8     -51.4840      1.00000
      9     -51.4839      1.00000
     10     -51.4839      1.00000
     11     -51.4813      1.00000
     12     -51.4813      1.00000
     13     -51.4396      1.00000
     14     -51.4395      1.00000
     15     -51.4395      1.00000
     16     -51.4393      1.00000
     17     -51.4373      1.00000
     18     -51.4373      1.00000
     19     -46.9307      1.00000
     20     -46.9305      1.00000
     21     -46.9303      1.00000
     22     -46.9303      1.00000
     23     -46.9295      1.00000
     24     -46.9294      1.00000
     25     -46.7571      1.00000
     26     -46.7571      1.00000
     27     -46.7571      1.00000
     28     -46.7569      1.00000
     29     -46.7562      1.00000
     30     -46.7561      1.00000
     31     -46.6939      1.00000
     32     -46.6938      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6929      1.00000
     36     -46.6928      1.00000
     37     -24.4378      1.00000
     38     -24.4338      1.00000
     39     -24.4011      1.00000
     40     -24.3999      1.00000
     41     -24.3565      1.00000
     42     -24.3495      1.00000
     43     -24.3122      1.00000
     44     -24.3102      1.00000
     45     -24.2966      1.00000
     46     -24.2899      1.00000
     47     -24.2877      1.00000
     48     -24.2862      1.00000
     49     -22.7258      1.00000
     50     -22.7131      1.00000
     51     -22.7110      1.00000
     52     -22.7041      1.00000
     53     -22.7032      1.00000
     54     -22.6794      1.00000
     55     -22.6390      1.00000
     56     -22.6251      1.00000
     57     -22.6105      1.00000
     58     -22.6025      1.00000
     59     -22.5944      1.00000
     60     -22.5862      1.00000
     61     -22.0057      1.00000
     62     -22.0010      1.00000
     63     -21.9906      1.00000
     64     -21.9901      1.00000
     65     -21.9893      1.00000
     66     -21.9818      1.00000
     67     -21.9810      1.00000
     68     -21.9759      1.00000
     69     -21.9664      1.00000
     70     -21.9607      1.00000
     71     -21.9388      1.00000
     72     -21.9370      1.00000
     73     -18.3311      1.00000
     74     -18.3144      1.00000
     75     -18.3125      1.00000
     76     -18.3116      1.00000
     77     -18.3059      1.00000
     78     -18.3039      1.00000
     79     -16.0038      1.00000
     80     -15.9609      1.00000
     81     -15.9528      1.00000
     82     -15.9490      1.00000
     83     -15.9365      1.00000
     84     -15.9221      1.00000
     85     -15.8059      1.00000
     86     -15.7875      1.00000
     87     -15.7858      1.00000
     88     -15.7849      1.00000
     89     -15.7817      1.00000
     90     -15.7769      1.00000
     91     -13.0714      1.00000
     92     -12.9760      1.00000
     93     -12.9558      1.00000
     94     -12.9452      1.00000
     95     -12.9099      1.00000
     96     -12.8504      1.00000
     97     -12.8415      1.00000
     98     -12.7623      1.00000
     99     -12.7528      1.00000
    100     -12.7323      1.00000
    101     -12.7275      1.00000
    102     -12.7154      1.00000
    103     -11.8815      1.00000
    104     -11.8668      1.00000
    105     -11.8664      1.00000
    106     -11.8576      1.00000
    107     -11.8569      1.00000
    108     -11.8277      1.00000
    109     -11.2647      1.00000
    110     -11.0773      1.00000
    111     -11.0477      1.00000
    112     -11.0308      1.00000
    113     -10.9973      1.00000
    114     -10.8665      1.00000
    115     -10.3881      1.00000
    116     -10.3282      1.00000
    117     -10.2953      1.00000
    118     -10.2949      1.00000
    119     -10.2768      1.00000
    120     -10.1989      1.00000
    121      -9.9983      1.00000
    122      -9.9608      1.00000
    123      -9.9535      1.00000
    124      -9.9319      1.00000
    125      -9.9277      1.00000
    126      -9.8356      1.00000
    127      -9.7830      1.00000
    128      -9.7413      1.00000
    129      -9.6575      1.00000
    130      -9.6403      1.00000
    131      -9.5703      1.00000
    132      -9.5070      1.00000
    133      -9.3257      1.00000
    134      -9.3151      1.00000
    135      -9.2812      1.00000
    136      -9.2804      1.00000
    137      -9.2453      1.00000
    138      -9.2230      1.00000
    139      -9.0460      1.00000
    140      -9.0245      1.00000
    141      -8.9948      1.00000
    142      -8.9897      1.00000
    143      -8.9270      1.00000
    144      -8.9266      1.00000
    145      -8.7991      1.00000
    146      -8.7827      1.00000
    147      -8.7496      1.00000
    148      -8.7449      1.00000
    149      -8.7290      1.00000
    150      -8.6826      1.00000
    151      -8.5848      1.00000
    152      -8.5438      1.00000
    153      -8.5383      1.00000
    154      -8.5318      1.00000
    155      -8.4415      1.00000
    156      -8.4231      1.00000
    157      -8.3991      1.00000
    158      -8.2260      1.00000
    159      -8.1912      1.00000
    160      -8.1824      1.00000
    161      -8.1712      1.00000
    162      -8.0686      1.00000
    163      -7.8272      1.00000
    164      -7.7291      1.00000
    165      -7.7202      1.00000
    166      -7.7146      1.00000
    167      -7.7044      1.00000
    168      -7.6900      1.00000
    169      -7.6429      1.00000
    170      -7.6181      1.00000
    171      -7.5815      1.00000
    172      -7.5730      1.00000
    173      -7.5617      1.00000
    174      -7.5468      1.00000
    175      -7.5358      1.00000
    176      -7.5251      1.00000
    177      -7.4995      1.00000
    178      -7.4782      1.00000
    179      -7.4637      1.00000
    180      -7.4324      1.00000
    181      -7.0836      1.00000
    182      -7.0178      1.00000
    183      -7.0083      1.00000
    184      -6.9864      1.00000
    185      -6.9585      1.00000
    186      -6.9061      1.00000
    187      -6.6176      1.00000
    188      -6.5928      1.00000
    189      -6.5743      1.00000
    190      -6.5147      1.00000
    191      -6.5073      1.00000
    192      -6.5026      1.00000
    193      -6.1202      1.00000
    194      -6.0862      1.00000
    195      -6.0585      1.00000
    196      -6.0442      1.00000
    197      -6.0114      1.00000
    198      -5.9838      1.00000
    199      -5.7781      1.00000
    200      -5.7279      1.00000
    201      -5.6816      1.00000
    202      -5.6478      1.00000
    203      -5.6413      1.00000
    204      -5.6170      1.00000
    205      -5.5756      1.00000
    206      -5.4530      1.00000
    207      -5.4221      1.00000
    208      -5.3871      1.00000
    209      -5.3795      1.00000
    210      -5.3454      1.00000
    211      -5.2463      1.00000
    212      -5.2242      1.00000
    213      -5.2054      1.00000
    214      -5.1999      1.00000
    215      -5.1548      1.00000
    216      -5.1374      1.00000
    217      -5.0756      1.00000
    218      -5.0640      1.00000
    219      -5.0421      1.00000
    220      -5.0197      1.00000
    221      -4.9631      1.00000
    222      -4.9395      1.00000
    223      -4.8618      1.00000
    224      -4.8608      1.00000
    225      -4.8302      1.00000
    226      -4.8287      1.00000
    227      -4.7460      1.00000
    228      -4.7288      1.00000
    229      -4.5898      1.00000
    230      -4.5741      1.00000
    231      -4.4915      1.00000
    232      -4.4784      1.00000
    233      -4.4406      1.00000
    234      -4.4285      1.00000
    235      -4.3305      1.00000
    236      -4.3214      1.00000
    237      -4.2856      1.00000
    238      -4.2766      1.00000
    239      -4.2680      1.00000
    240      -4.2322      1.00000
    241      -4.1623      1.00000
    242      -4.1016      1.00000
    243      -4.0052      1.00000
    244      -4.0031      1.00000
    245      -3.9152      1.00000
    246      -3.8523      1.00000
    247      -3.7632      1.00000
    248      -3.7465      1.00000
    249      -3.6971      1.00000
    250      -3.6933      1.00000
    251      -3.6735      1.00000
    252      -3.6426      1.00000
    253      -3.5929      1.00000
    254      -3.5736      1.00000
    255      -3.5509      1.00000
    256      -3.5187      1.00000
    257      -3.4664      1.00000
    258      -3.4599      1.00000
    259      -3.3489      1.00000
    260      -3.3273      1.00000
    261      -3.2844      1.00000
    262      -3.2442      1.00000
    263      -3.2090      1.00000
    264      -3.1950      1.00000
    265      -3.0131      1.00000
    266      -2.9762      1.00000
    267      -2.9582      1.00000
    268      -2.9441      1.00000
    269      -2.9438      1.00000
    270      -2.8847      1.00000
    271      -2.8561      1.00000
    272      -2.8059      1.00000
    273      -2.7910      1.00000
    274      -2.7575      1.00000
    275      -2.7304      1.00000
    276      -2.7140      1.00000
    277      -2.5670      1.00000
    278      -2.5592      1.00000
    279      -2.5089      1.00000
    280      -2.4790      1.00000
    281      -2.4682      1.00000
    282      -2.4291      1.00000
    283      -1.7745      1.00000
    284      -1.7623      1.00000
    285      -1.6825      1.00000
    286      -1.6644      1.00000
    287      -1.6550      1.00000
    288      -1.6286      1.00000
    289       0.1602      0.00000
    290       0.1806      0.00000
    291       0.2304      0.00000
    292       0.2499      0.00000
    293       0.2800      0.00000
    294       0.2850      0.00000
    295       0.3249      0.00000
    296       0.3370      0.00000
    297       0.3783      0.00000
    298       0.3846      0.00000
    299       0.4219      0.00000
    300       0.4359      0.00000
    301       0.5835      0.00000
    302       0.5858      0.00000
    303       0.6048      0.00000
    304       0.6079      0.00000
    305       0.7041      0.00000
    306       0.7491      0.00000
    307       0.7878      0.00000
    308       0.7904      0.00000
    309       0.8256      0.00000
    310       0.8529      0.00000
    311       0.8771      0.00000
    312       0.8867      0.00000
    313       0.9250      0.00000
    314       0.9807      0.00000
    315       0.9813      0.00000
    316       1.0122      0.00000
    317       1.0134      0.00000
    318       1.0558      0.00000
    319       1.0944      0.00000
    320       1.1008      0.00000
    321       1.1113      0.00000
    322       1.1267      0.00000
    323       1.1426      0.00000
    324       1.1648      0.00000
    325       1.7041      0.00000
    326       1.7798      0.00000
    327       1.8298      0.00000
    328       1.8602      0.00000
    329       1.9369      0.00000
    330       1.9613      0.00000
    331       1.9850      0.00000
    332       2.0715      0.00000
    333       2.0887      0.00000
    334       2.1565      0.00000
    335       2.1833      0.00000
    336       2.3133      0.00000
    337       2.4005      0.00000
    338       2.4932      0.00000
    339       2.5031      0.00000
    340       2.5734      0.00000
    341       2.6290      0.00000
    342       2.6312      0.00000
    343       2.6945      0.00000
    344       2.8625      0.00000
    345       2.9797      0.00000
    346       3.0385      0.00000
    347       3.0472      0.00000
    348       3.1143      0.00000
    349       3.1889      0.00000
    350       3.5389      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6683      1.00000
      2     -51.6681      1.00000
      3     -51.6680      1.00000
      4     -51.6680      1.00000
      5     -51.6658      1.00000
      6     -51.6658      1.00000
      7     -51.4841      1.00000
      8     -51.4840      1.00000
      9     -51.4839      1.00000
     10     -51.4839      1.00000
     11     -51.4813      1.00000
     12     -51.4813      1.00000
     13     -51.4396      1.00000
     14     -51.4395      1.00000
     15     -51.4395      1.00000
     16     -51.4393      1.00000
     17     -51.4373      1.00000
     18     -51.4373      1.00000
     19     -46.9307      1.00000
     20     -46.9305      1.00000
     21     -46.9303      1.00000
     22     -46.9303      1.00000
     23     -46.9295      1.00000
     24     -46.9294      1.00000
     25     -46.7571      1.00000
     26     -46.7571      1.00000
     27     -46.7571      1.00000
     28     -46.7569      1.00000
     29     -46.7562      1.00000
     30     -46.7561      1.00000
     31     -46.6939      1.00000
     32     -46.6938      1.00000
     33     -46.6934      1.00000
     34     -46.6932      1.00000
     35     -46.6929      1.00000
     36     -46.6928      1.00000
     37     -24.4387      1.00000
     38     -24.4329      1.00000
     39     -24.4028      1.00000
     40     -24.3983      1.00000
     41     -24.3543      1.00000
     42     -24.3515      1.00000
     43     -24.3130      1.00000
     44     -24.3101      1.00000
     45     -24.2953      1.00000
     46     -24.2907      1.00000
     47     -24.2900      1.00000
     48     -24.2840      1.00000
     49     -22.7266      1.00000
     50     -22.7220      1.00000
     51     -22.7141      1.00000
     52     -22.6993      1.00000
     53     -22.6863      1.00000
     54     -22.6812      1.00000
     55     -22.6401      1.00000
     56     -22.6291      1.00000
     57     -22.6208      1.00000
     58     -22.6057      1.00000
     59     -22.5887      1.00000
     60     -22.5805      1.00000
     61     -22.0048      1.00000
     62     -22.0017      1.00000
     63     -21.9935      1.00000
     64     -21.9902      1.00000
     65     -21.9880      1.00000
     66     -21.9821      1.00000
     67     -21.9780      1.00000
     68     -21.9772      1.00000
     69     -21.9652      1.00000
     70     -21.9612      1.00000
     71     -21.9413      1.00000
     72     -21.9352      1.00000
     73     -18.3352      1.00000
     74     -18.3185      1.00000
     75     -18.3093      1.00000
     76     -18.3079      1.00000
     77     -18.3044      1.00000
     78     -18.3040      1.00000
     79     -16.0155      1.00000
     80     -15.9760      1.00000
     81     -15.9484      1.00000
     82     -15.9366      1.00000
     83     -15.9274      1.00000
     84     -15.9221      1.00000
     85     -15.7985      1.00000
     86     -15.7951      1.00000
     87     -15.7869      1.00000
     88     -15.7825      1.00000
     89     -15.7821      1.00000
     90     -15.7758      1.00000
     91     -13.0949      1.00000
     92     -13.0413      1.00000
     93     -12.9849      1.00000
     94     -12.9096      1.00000
     95     -12.8578      1.00000
     96     -12.8558      1.00000
     97     -12.7752      1.00000
     98     -12.7633      1.00000
     99     -12.7541      1.00000
    100     -12.7437      1.00000
    101     -12.7309      1.00000
    102     -12.7104      1.00000
    103     -11.8832      1.00000
    104     -11.8776      1.00000
    105     -11.8671      1.00000
    106     -11.8516      1.00000
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    345       2.9619      0.00000
    346       2.9960      0.00000
    347       3.0450      0.00000
    348       3.2042      0.00000
    349       3.2894      0.00000
    350       3.3146      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.139   0.019  -0.052  10.925  -0.008   0.019   0.033  -0.008
  0.019 -49.012   0.012  -0.008  10.878  -0.004   0.000   0.044
 -0.052   0.012 -49.054   0.019  -0.004  10.895   0.042   0.000
 10.925  -0.008   0.019   4.322   0.002  -0.005  -0.005  -0.000
 -0.008  10.878  -0.004   0.002   4.335   0.001  -0.002  -0.013
  0.019  -0.004  10.895  -0.005   0.001   4.331  -0.012  -0.002
  0.033   0.000   0.042  -0.005  -0.002  -0.012  -8.839  -0.001
 -0.008   0.044   0.000  -0.000  -0.013  -0.002  -0.001  -8.806
 -0.024  -0.013  -0.018   0.005   0.002   0.003   0.030   0.018
  0.000   0.028  -0.009  -0.002  -0.008   0.006   0.009  -0.039
 -0.044  -0.001   0.027   0.009   0.003  -0.009  -0.012  -0.008
  0.032  -0.000   0.042  -0.005  -0.002  -0.011  -9.244  -0.001
 -0.008   0.044  -0.000  -0.000  -0.012  -0.002  -0.001  -9.212
 -0.024  -0.013  -0.018   0.005   0.002   0.003   0.030   0.018
 -0.000   0.028  -0.009  -0.002  -0.008   0.006   0.009  -0.039
 -0.044  -0.001   0.027   0.009   0.003  -0.009  -0.012  -0.008
 -0.012   0.003  -0.008   0.002  -0.000   0.001   0.008  -0.004
 -0.022   0.005  -0.016   0.004  -0.000   0.001   0.015  -0.007
 pseudopotential strength for first ion, spin component:           2
-45.966   0.018  -0.065   9.476  -0.007   0.026   0.072  -0.030
  0.018 -45.803   0.016  -0.007   9.410  -0.006  -0.015   0.059
 -0.065   0.016 -45.864   0.026  -0.006   9.436   0.062  -0.015
  9.476  -0.007   0.026   4.817   0.002  -0.010  -0.026   0.012
 -0.007   9.410  -0.006   0.002   4.840   0.002   0.006  -0.021
  0.026  -0.006   9.436  -0.010   0.002   4.834  -0.023   0.006
  0.072  -0.015   0.062  -0.026   0.006  -0.023  -5.940   0.015
 -0.030   0.059  -0.015   0.012  -0.021   0.006   0.015  -5.903
 -0.050  -0.028  -0.034   0.019   0.010   0.012   0.041  -0.006
 -0.015   0.037   0.007   0.006  -0.013  -0.003   0.013  -0.031
 -0.084   0.019   0.024   0.031  -0.008  -0.008   0.013  -0.014
  0.071  -0.015   0.061  -0.025   0.006  -0.022  -6.384   0.015
 -0.030   0.058  -0.015   0.012  -0.021   0.006   0.015  -6.348
 -0.050  -0.028  -0.034   0.019   0.010   0.012   0.041  -0.006
 -0.015   0.036   0.007   0.006  -0.012  -0.003   0.013  -0.030
 -0.083   0.018   0.023   0.030  -0.007  -0.008   0.013  -0.014
 -0.025   0.006  -0.016   0.007  -0.001   0.003   0.013  -0.004
 -0.050   0.013  -0.033   0.013  -0.003   0.006   0.025  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.995  -0.000   0.000  -0.022  -0.000   0.001  -0.004   0.003   0.007   0.002   0.011  -0.001  -0.001  -0.004  -0.001  -0.006
 -0.000   1.995  -0.000  -0.000  -0.024  -0.000   0.002  -0.009  -0.000  -0.008  -0.003  -0.000   0.006   0.002   0.006   0.000
  0.000  -0.000   1.995   0.001  -0.000  -0.023  -0.011   0.003   0.003  -0.003  -0.008   0.008  -0.001  -0.001   0.001   0.008
 -0.022  -0.000   0.001   0.091  -0.000  -0.016  -0.269   0.188   0.182   0.183   0.252   0.236  -0.175  -0.165  -0.167  -0.227
 -0.000  -0.024  -0.000  -0.000   0.119   0.004   0.175  -0.030   0.108  -0.031  -0.190  -0.162   0.025  -0.099   0.028   0.183
  0.001  -0.000  -0.023  -0.016   0.004   0.122  -0.132   0.180   0.086  -0.215   0.088   0.115  -0.164  -0.077   0.207  -0.073
 -0.004   0.002  -0.011  -0.269   0.175  -0.132   4.865  -1.015  -0.484  -0.098  -1.146  -3.231   1.004   0.484   0.112   1.169
  0.003  -0.009   0.003   0.188  -0.030   0.180  -1.015   5.507   0.829  -2.123   0.196   1.005  -3.741  -0.823   2.032  -0.220
  0.007  -0.000   0.003   0.182   0.108   0.086  -0.484   0.829   4.574  -0.013   0.192   0.485  -0.823  -2.868   0.008  -0.221
  0.002  -0.008  -0.003   0.183  -0.031  -0.215  -0.098  -2.123  -0.013   8.699   1.273   0.112   2.032   0.008  -6.889  -1.230
  0.011  -0.003  -0.008   0.252  -0.190   0.088  -1.146   0.196   0.192   1.273   4.706   1.169  -0.220  -0.221  -1.229  -3.092
 -0.001  -0.000   0.008   0.236  -0.162   0.115  -3.231   1.005   0.485   0.112   1.169   2.707  -1.007  -0.487  -0.126  -1.204
 -0.001   0.006  -0.001  -0.175   0.025  -0.164   1.004  -3.741  -0.823   2.032  -0.220  -1.007   3.121   0.840  -1.972   0.243
 -0.004   0.002  -0.001  -0.165  -0.099  -0.077   0.484  -0.823  -2.868   0.008  -0.221  -0.487   0.840   2.295  -0.009   0.244
 -0.001   0.006   0.001  -0.167   0.028   0.207   0.112   2.032   0.008  -6.889  -1.229  -0.126  -1.972  -0.009   6.261   1.209
 -0.006   0.000   0.008  -0.227   0.183  -0.073   1.169  -0.220  -0.221  -1.230  -3.092  -1.204   0.243   0.244   1.209   2.610
  0.049  -0.011   0.038   0.066  -0.007   0.042   0.396   0.080  -0.118  -0.035  -0.397  -0.442  -0.053   0.176   0.045   0.440
 -0.026   0.006  -0.020  -0.018   0.003  -0.007   0.033  -0.050  -0.060  -0.031  -0.025   0.025   0.033   0.010   0.016  -0.024
 total augmentation occupancy for first ion, spin component:           2
 -0.002  -0.000   0.000  -0.010  -0.000   0.001   0.013  -0.007  -0.008  -0.004  -0.014  -0.012   0.006   0.007   0.004   0.012
 -0.000  -0.003  -0.000  -0.000  -0.012  -0.000  -0.004   0.006  -0.004   0.003   0.006   0.004  -0.005   0.004  -0.002  -0.005
  0.000  -0.000  -0.003   0.001  -0.000  -0.011   0.006  -0.004  -0.006   0.004  -0.001  -0.005   0.004   0.005  -0.004   0.001
 -0.010  -0.000   0.001   0.023  -0.003   0.002  -0.144   0.091   0.084   0.080   0.136   0.080  -0.050  -0.047  -0.048  -0.078
 -0.000  -0.012  -0.000  -0.003   0.017  -0.001   0.066  -0.014   0.043  -0.014  -0.078  -0.035   0.008  -0.019   0.011   0.041
  0.001  -0.000  -0.011   0.002  -0.001   0.018  -0.057   0.078   0.050  -0.093   0.046   0.035  -0.049  -0.027   0.055  -0.024
  0.013  -0.004   0.006  -0.144   0.066  -0.057   3.410  -0.428  -0.178   0.006  -0.410  -1.505   0.315   0.135  -0.007   0.299
 -0.007   0.006  -0.004   0.091  -0.014   0.078  -0.428   4.075   0.436  -1.107   0.006   0.314  -2.003  -0.322   0.845   0.003
 -0.008  -0.004  -0.006   0.084   0.043   0.050  -0.178   0.436   3.593  -0.082   0.003   0.135  -0.323  -1.629   0.070  -0.005
 -0.004   0.003   0.004   0.080  -0.014  -0.093   0.006  -1.107  -0.082   5.593   0.698  -0.006   0.846   0.070  -3.179  -0.531
 -0.014   0.006  -0.001   0.136  -0.078   0.046  -0.410   0.006   0.003   0.698   3.500   0.298   0.003  -0.005  -0.532  -1.572
 -0.012   0.004  -0.005   0.080  -0.035   0.035  -1.505   0.314   0.135  -0.006   0.298   0.644  -0.193  -0.089   0.010  -0.167
  0.006  -0.005   0.004  -0.050   0.008  -0.049   0.315  -2.003  -0.323   0.846   0.003  -0.193   0.988   0.193  -0.579  -0.017
  0.007   0.004   0.005  -0.047  -0.019  -0.027   0.135  -0.322  -1.629   0.070  -0.005  -0.089   0.193   0.716  -0.056  -0.001
  0.004  -0.002  -0.004  -0.048   0.011   0.055  -0.007   0.845   0.070  -3.179  -0.532   0.010  -0.579  -0.056   1.793   0.356
  0.012  -0.005   0.001  -0.078   0.041  -0.024   0.299   0.003  -0.005  -0.531  -1.572  -0.167  -0.017  -0.001   0.356   0.668
 -0.005   0.001  -0.003  -0.007   0.003  -0.003   0.002   0.035   0.060  -0.004  -0.024   0.013  -0.016  -0.043   0.004   0.001
  0.002  -0.000   0.002  -0.005   0.002  -0.001   0.112  -0.042  -0.095  -0.035  -0.099  -0.066   0.025   0.053   0.022   0.062


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.202   6.186   4.947  11.334
  2        0.202   6.186   4.947  11.335
  3        0.202   6.186   4.947  11.335
  4        0.202   6.186   4.947  11.335
  5        0.202   6.186   4.947  11.335
  6        0.202   6.186   4.947  11.334
  7        0.202   6.186   4.947  11.334
  8        0.202   6.186   4.947  11.335
  9        0.202   6.186   4.947  11.335
 10        0.202   6.186   4.947  11.335
 11        0.202   6.186   4.947  11.335
 12        0.202   6.186   4.947  11.334
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.637   0.046   0.000   0.684
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.046   0.000   0.684
 20        0.637   0.046   0.000   0.684
 21        0.637   0.046   0.000   0.684
 22        0.638   0.049   0.000   0.687
 23        0.638   0.049   0.000   0.687
 24        0.638   0.049   0.000   0.687
 25        0.855   1.701   0.000   2.557
 26        0.855   1.701   0.000   2.556
 27        0.855   1.701   0.000   2.556
 28        0.855   1.701   0.000   2.556
 29        0.855   1.701   0.000   2.556
 30        0.855   1.701   0.000   2.556
 31        0.869   1.797   0.000   2.666
 32        0.869   1.797   0.000   2.666
 33        0.869   1.797   0.000   2.666
 34        0.858   1.804   0.000   2.663
 35        0.858   1.804   0.000   2.663
 36        0.858   1.804   0.000   2.663
 37        0.858   1.804   0.000   2.663
 38        0.858   1.804   0.000   2.663
 39        0.858   1.804   0.000   2.663
 40        0.860   1.689   0.000   2.549
 41        0.860   1.689   0.000   2.550
 42        0.860   1.689   0.000   2.549
 43        0.860   1.689   0.000   2.549
 44        0.860   1.689   0.000   2.549
 45        0.860   1.689   0.000   2.549
 46        0.878   1.765   0.000   2.643
 47        0.878   1.765   0.000   2.643
 48        0.878   1.765   0.000   2.643
 49        0.855   1.701   0.000   2.556
 50        0.855   1.701   0.000   2.556
 51        0.855   1.701   0.000   2.556
 52        0.855   1.701   0.000   2.556
 53        0.855   1.701   0.000   2.556
 54        0.855   1.701   0.000   2.556
 55        0.869   1.797   0.000   2.666
 56        0.869   1.797   0.000   2.666
 57        0.869   1.797   0.000   2.666
 58        0.858   1.804   0.000   2.663
 59        0.858   1.804   0.000   2.663
 60        0.858   1.804   0.000   2.663
 61        0.858   1.804   0.000   2.663
 62        0.858   1.804   0.000   2.663
 63        0.858   1.804   0.000   2.663
 64        0.860   1.689   0.000   2.549
 65        0.860   1.689   0.000   2.550
 66        0.860   1.689   0.000   2.549
 67        0.860   1.689   0.000   2.549
 68        0.860   1.689   0.000   2.549
 69        0.860   1.689   0.000   2.549
 70        0.878   1.765   0.000   2.643
 71        0.878   1.765   0.000   2.643
 72        0.878   1.765   0.000   2.643
 73        1.550   3.574   0.000   5.124
 74        1.550   3.574   0.000   5.124
 75        1.550   3.574   0.000   5.124
 76        1.550   3.574   0.000   5.124
 77        1.550   3.574   0.000   5.124
 78        1.550   3.574   0.000   5.124
 79        1.564   3.597   0.000   5.160
 80        1.564   3.597   0.000   5.161
 81        1.564   3.596   0.000   5.160
 82        1.564   3.597   0.000   5.160
 83        1.564   3.596   0.000   5.160
 84        1.564   3.596   0.000   5.160
 85        1.568   3.577   0.000   5.145
 86        1.568   3.577   0.000   5.145
 87        1.568   3.577   0.000   5.145
 88        1.568   3.577   0.000   5.145
 89        1.568   3.577   0.000   5.145
 90        1.568   3.577   0.000   5.145
 91        1.550   3.574   0.000   5.124
 92        1.550   3.574   0.000   5.124
 93        1.550   3.574   0.000   5.124
 94        1.550   3.574   0.000   5.124
 95        1.550   3.574   0.000   5.124
 96        1.550   3.574   0.000   5.124
 97        1.564   3.597   0.000   5.160
 98        1.564   3.597   0.000   5.161
 99        1.564   3.596   0.000   5.160
100        1.564   3.597   0.000   5.160
101        1.564   3.596   0.000   5.160
102        1.564   3.596   0.000   5.160
103        1.568   3.577   0.000   5.145
104        1.568   3.577   0.000   5.145
105        1.568   3.577   0.000   5.145
106        1.568   3.577   0.000   5.145
107        1.568   3.577   0.000   5.145
108        1.568   3.577   0.000   5.145
------------------------------------------------
tot      107.627 287.478  59.361 454.466
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   0.034   4.325   4.387
  2        0.028   0.034   4.324   4.385
  3       -0.028  -0.034  -4.325  -4.387
  4        0.028   0.034   4.324   4.385
  5       -0.028  -0.034  -4.325  -4.387
  6        0.028   0.034   4.325   4.387
  7       -0.028  -0.034  -4.325  -4.387
  8       -0.028  -0.034  -4.324  -4.385
  9        0.028   0.034   4.325   4.387
 10       -0.028  -0.034  -4.324  -4.385
 11        0.028   0.034   4.325   4.387
 12       -0.028  -0.034  -4.325  -4.387
 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  -0.003   0.000  -0.003
 26       -0.001  -0.001   0.000  -0.002
 27       -0.001  -0.001   0.000  -0.002
 28       -0.001  -0.001   0.000  -0.002
 29       -0.001  -0.001   0.000  -0.002
 30        0.000  -0.003   0.000  -0.003
 31        0.000   0.004   0.000   0.004
 32        0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000  -0.000
 34        0.001   0.006   0.000   0.006
 35        0.000   0.002   0.000   0.002
 36       -0.000  -0.002   0.000  -0.002
 37        0.000   0.002   0.000   0.002
 38       -0.000  -0.002   0.000  -0.002
 39        0.001   0.006   0.000   0.006
 40       -0.002  -0.011   0.000  -0.013
 41       -0.002  -0.012   0.000  -0.014
 42        0.002   0.012   0.000   0.014
 43       -0.002  -0.012   0.000  -0.014
 44        0.002   0.012   0.000   0.014
 45       -0.002  -0.011   0.000  -0.013
 46       -0.000  -0.004   0.000  -0.004
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.003   0.000   0.003
 50        0.001   0.001   0.000   0.002
 51        0.001   0.001   0.000   0.002
 52        0.001   0.001   0.000   0.002
 53        0.001   0.001   0.000   0.002
 54       -0.000   0.003   0.000   0.003
 55       -0.000  -0.004   0.000  -0.004
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.001  -0.006   0.000  -0.006
 59       -0.000  -0.002   0.000  -0.002
 60        0.000   0.002   0.000   0.002
 61       -0.000  -0.002   0.000  -0.002
 62        0.000   0.002   0.000   0.002
 63       -0.001  -0.006   0.000  -0.006
 64        0.002   0.011   0.000   0.013
 65        0.002   0.012   0.000   0.014
 66       -0.002  -0.012   0.000  -0.014
 67        0.002   0.012   0.000   0.014
 68       -0.002  -0.012   0.000  -0.014
 69        0.002   0.011   0.000   0.013
 70        0.000   0.004   0.000   0.004
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.001   0.004   0.000   0.004
 74        0.000  -0.006   0.000  -0.006
 75        0.000  -0.006   0.000  -0.006
 76        0.000  -0.006   0.000  -0.006
 77        0.000  -0.006   0.000  -0.006
 78       -0.001   0.004   0.000   0.004
 79        0.001   0.015   0.000   0.016
 80        0.001   0.014   0.000   0.015
 81       -0.001  -0.014   0.000  -0.015
 82        0.001   0.014   0.000   0.015
 83       -0.001  -0.014   0.000  -0.015
 84        0.001   0.015   0.000   0.016
 85       -0.003  -0.025   0.000  -0.028
 86       -0.003  -0.026   0.000  -0.029
 87        0.003   0.026   0.000   0.029
 88       -0.003  -0.026   0.000  -0.029
 89        0.003   0.026   0.000   0.029
 90       -0.003  -0.025   0.000  -0.028
 91        0.001  -0.004   0.000  -0.004
 92       -0.000   0.006   0.000   0.006
 93       -0.000   0.006   0.000   0.006
 94       -0.000   0.006   0.000   0.006
 95       -0.000   0.006   0.000   0.006
 96        0.001  -0.004   0.000  -0.004
 97       -0.001  -0.015   0.000  -0.016
 98       -0.001  -0.014   0.000  -0.015
 99        0.001   0.014   0.000   0.015
100       -0.001  -0.014   0.000  -0.015
101        0.001   0.014   0.000   0.015
102       -0.001  -0.015   0.000  -0.016
103        0.003   0.025   0.000   0.028
104        0.003   0.026   0.000   0.029
105       -0.003  -0.026   0.000  -0.029
106        0.003   0.026   0.000   0.029
107       -0.003  -0.026   0.000  -0.029
108        0.003   0.025   0.000   0.028
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.0624: real time    0.0624
    FORNL :  cpu time   17.9445: real time   17.9613
    STRESS:  cpu time   21.1142: real time   21.2069
    FORCOR:  cpu time    0.4726: real time    0.4728
    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)   -8.77075

 E6    (eV) :    -5.8371
 E8    (eV) :    -2.9337
 % E8        : 33.45
    FORVDW:  cpu time    0.5427: real time    0.5432

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   618.96332   618.96332   618.96332
  Ewald   52784.83200-10754.26637-10745.03174    -0.29359     7.12759     0.04344
  Hartree 62748.66987  5194.39558  5200.87554     0.12292     4.86428     0.73782
  E(xc)   -2779.89975 -2794.51588 -2794.50573    -0.00184     0.00842    -0.00297
  Local  ************ -1695.68289 -1711.31288     0.10095   -11.91709    -0.90593
  n-local -1563.35031 -1532.63593 -1532.63887     0.00080    -0.00320     0.00093
  augment  1400.53907  1400.67129  1400.69184     0.01086     0.01779     0.01881
  Kinetic  9349.69022  9568.62934  9568.51781     0.06758    -0.09011     0.11561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.86337    -5.45263    -5.45335     0.00005    -0.00060     0.00005
  -------------------------------------------------------------------------------------
  Total      -0.40718     0.10582     0.10594     0.00773     0.00707     0.00774
  in kB      -0.23669     0.06151     0.06158     0.00450     0.00411     0.00450
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2756.25
      direct lattice vectors                 reciprocal lattice vectors
    14.008608015  0.000096428  0.000293149     0.071384203  0.011055957  0.019145413
    -2.334375152 15.071863854  0.000190025    -0.000001258  0.066348117  0.038288096
    -2.334404822 -7.533344405 13.054195276    -0.000001603 -0.000001214  0.076602739

  length of vectors
    14.008608018 15.251569999 15.251647062     0.074729415  0.076603204  0.076602739


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.642E+02 0.627E+03 -.481E+03   -.620E+02 -.625E+03 0.481E+03   -.222E+01 -.250E+01 0.614E+00
   0.639E+02 -.730E+03 -.303E+03   -.617E+02 0.729E+03 0.301E+03   -.220E+01 0.178E+01 0.187E+01
   0.641E+02 0.104E+03 0.784E+03   -.618E+02 -.104E+03 -.781E+03   -.222E+01 0.720E+00 -.249E+01
   0.640E+02 0.103E+03 -.784E+03   -.617E+02 -.104E+03 0.781E+03   -.220E+01 0.734E+00 0.248E+01
   0.641E+02 0.627E+03 0.482E+03   -.618E+02 -.625E+03 -.481E+03   -.222E+01 -.251E+01 -.619E+00
   0.642E+02 -.731E+03 0.303E+03   -.620E+02 0.729E+03 -.301E+03   -.222E+01 0.178E+01 -.186E+01
   0.642E+02 0.627E+03 -.481E+03   -.620E+02 -.625E+03 0.481E+03   -.222E+01 -.250E+01 0.614E+00
   0.639E+02 -.730E+03 -.303E+03   -.617E+02 0.729E+03 0.301E+03   -.220E+01 0.178E+01 0.187E+01
   0.641E+02 0.104E+03 0.784E+03   -.618E+02 -.104E+03 -.781E+03   -.222E+01 0.720E+00 -.249E+01
   0.640E+02 0.103E+03 -.784E+03   -.617E+02 -.104E+03 0.781E+03   -.220E+01 0.734E+00 0.248E+01
   0.641E+02 0.627E+03 0.482E+03   -.618E+02 -.625E+03 -.481E+03   -.222E+01 -.252E+01 -.619E+00
   0.642E+02 -.731E+03 0.303E+03   -.620E+02 0.729E+03 -.301E+03   -.222E+01 0.178E+01 -.186E+01
   -.600E+02 0.203E+02 0.352E+02   0.655E+02 -.213E+02 -.368E+02   -.547E+01 0.939E+00 0.163E+01
   -.600E+02 0.202E+02 -.351E+02   0.655E+02 -.211E+02 0.367E+02   -.547E+01 0.937E+00 -.162E+01
   -.600E+02 -.405E+02 -.214E-01   0.655E+02 0.423E+02 0.196E-01   -.547E+01 -.187E+01 0.218E-02
   0.552E+02 -.301E+02 -.521E+02   -.609E+02 0.310E+02 0.538E+02   0.569E+01 -.944E+00 -.163E+01
   0.552E+02 -.300E+02 0.520E+02   -.609E+02 0.309E+02 -.536E+02   0.570E+01 -.943E+00 0.163E+01
   0.552E+02 0.600E+02 -.461E-02   -.609E+02 -.619E+02 0.622E-02   0.570E+01 0.188E+01 -.222E-02
   -.600E+02 0.203E+02 0.352E+02   0.655E+02 -.213E+02 -.368E+02   -.547E+01 0.939E+00 0.163E+01
   -.600E+02 0.202E+02 -.351E+02   0.655E+02 -.211E+02 0.367E+02   -.547E+01 0.937E+00 -.162E+01
   -.600E+02 -.405E+02 -.210E-01   0.655E+02 0.423E+02 0.192E-01   -.547E+01 -.187E+01 0.230E-02
   0.552E+02 -.301E+02 -.521E+02   -.609E+02 0.310E+02 0.538E+02   0.569E+01 -.944E+00 -.163E+01
   0.552E+02 -.300E+02 0.520E+02   -.609E+02 0.309E+02 -.536E+02   0.570E+01 -.943E+00 0.163E+01
   0.552E+02 0.600E+02 -.455E-02   -.609E+02 -.619E+02 0.616E-02   0.570E+01 0.188E+01 -.229E-02
   -.465E+00 -.165E+03 0.510E+02   -.198E+01 0.170E+03 -.526E+02   0.244E+01 -.510E+01 0.158E+01
   -.526E+00 0.127E+03 0.117E+03   -.192E+01 -.131E+03 -.121E+03   0.244E+01 0.392E+01 0.363E+01
   -.475E+00 0.384E+02 -.169E+03   -.197E+01 -.396E+02 0.174E+03   0.245E+01 0.118E+01 -.521E+01
   -.529E+00 0.384E+02 0.169E+03   -.192E+01 -.395E+02 -.174E+03   0.244E+01 0.118E+01 0.521E+01
   -.467E+00 -.165E+03 -.510E+02   -.198E+01 0.170E+03 0.526E+02   0.245E+01 -.510E+01 -.158E+01
   -.459E+00 0.127E+03 -.118E+03   -.199E+01 -.131E+03 0.121E+03   0.244E+01 0.392E+01 -.362E+01
   -.116E+03 0.203E+02 0.352E+02   0.117E+03 -.206E+02 -.358E+02   -.186E+01 0.313E+00 0.540E+00
   -.116E+03 0.202E+02 -.352E+02   0.117E+03 -.205E+02 0.357E+02   -.186E+01 0.313E+00 -.540E+00
   -.116E+03 -.406E+02 -.106E+00   0.117E+03 0.412E+02 0.109E+00   -.186E+01 -.625E+00 0.218E-02
   0.170E+02 -.153E+03 -.425E+02   -.164E+02 0.154E+03 0.425E+02   -.557E+00 -.641E+00 -.136E-01
   0.171E+02 0.401E+02 0.154E+03   -.165E+02 -.404E+02 -.154E+03   -.553E+00 0.310E+00 0.562E+00
   0.171E+02 0.113E+03 -.112E+03   -.165E+02 -.113E+03 0.112E+03   -.551E+00 0.333E+00 -.546E+00
   0.171E+02 0.113E+03 0.112E+03   -.165E+02 -.113E+03 -.112E+03   -.554E+00 0.331E+00 0.549E+00
   0.171E+02 -.153E+03 0.421E+02   -.165E+02 0.154E+03 -.422E+02   -.551E+00 -.641E+00 0.145E-01
   0.170E+02 0.398E+02 -.154E+03   -.164E+02 -.401E+02 0.155E+03   -.557E+00 0.308E+00 -.562E+00
   -.412E+02 -.278E+03 -.181E+02   0.443E+02 0.282E+03 0.153E+02   -.311E+01 -.464E+01 0.286E+01
   -.411E+02 0.123E+03 0.249E+03   0.442E+02 -.128E+03 -.252E+03   -.310E+01 0.481E+01 0.258E+01
   -.411E+02 0.154E+03 -.232E+03   0.442E+02 -.154E+03 0.237E+03   -.310E+01 -.168E+00 -.545E+01
   -.411E+02 0.154E+03 0.232E+03   0.443E+02 -.154E+03 -.237E+03   -.310E+01 -.168E+00 0.545E+01
   -.411E+02 -.278E+03 0.180E+02   0.442E+02 0.282E+03 -.151E+02   -.310E+01 -.464E+01 -.287E+01
   -.412E+02 0.123E+03 -.250E+03   0.443E+02 -.128E+03 0.252E+03   -.311E+01 0.480E+01 -.259E+01
   0.940E+02 -.759E+02 -.131E+03   -.962E+02 0.763E+02 0.132E+03   0.213E+01 -.430E+00 -.745E+00
   0.942E+02 -.756E+02 0.131E+03   -.963E+02 0.760E+02 -.132E+03   0.214E+01 -.428E+00 0.742E+00
   0.942E+02 0.151E+03 -.384E-01   -.963E+02 -.152E+03 0.384E-01   0.214E+01 0.856E+00 0.221E-03
   -.466E+00 -.165E+03 0.510E+02   -.198E+01 0.170E+03 -.526E+02   0.244E+01 -.510E+01 0.158E+01
   -.534E+00 0.127E+03 0.117E+03   -.191E+01 -.131E+03 -.121E+03   0.244E+01 0.392E+01 0.363E+01
   -.473E+00 0.384E+02 -.169E+03   -.197E+01 -.396E+02 0.174E+03   0.245E+01 0.118E+01 -.521E+01
   -.538E+00 0.384E+02 0.169E+03   -.191E+01 -.396E+02 -.174E+03   0.244E+01 0.118E+01 0.521E+01
   -.466E+00 -.165E+03 -.510E+02   -.198E+01 0.170E+03 0.526E+02   0.245E+01 -.510E+01 -.158E+01
   -.464E+00 0.127E+03 -.118E+03   -.198E+01 -.131E+03 0.121E+03   0.244E+01 0.392E+01 -.362E+01
   -.116E+03 0.203E+02 0.352E+02   0.117E+03 -.206E+02 -.358E+02   -.186E+01 0.313E+00 0.541E+00
   -.116E+03 0.202E+02 -.352E+02   0.117E+03 -.205E+02 0.357E+02   -.186E+01 0.315E+00 -.540E+00
   -.116E+03 -.406E+02 -.983E-01   0.117E+03 0.412E+02 0.100E+00   -.186E+01 -.625E+00 0.158E-02
   0.170E+02 -.153E+03 -.425E+02   -.164E+02 0.154E+03 0.425E+02   -.556E+00 -.640E+00 -.143E-01
   0.171E+02 0.401E+02 0.154E+03   -.165E+02 -.404E+02 -.154E+03   -.555E+00 0.310E+00 0.561E+00
   0.171E+02 0.113E+03 -.112E+03   -.165E+02 -.113E+03 0.112E+03   -.552E+00 0.332E+00 -.546E+00
   0.171E+02 0.113E+03 0.112E+03   -.165E+02 -.113E+03 -.112E+03   -.554E+00 0.331E+00 0.549E+00
   0.171E+02 -.153E+03 0.421E+02   -.165E+02 0.154E+03 -.422E+02   -.551E+00 -.639E+00 0.152E-01
   0.170E+02 0.398E+02 -.154E+03   -.164E+02 -.401E+02 0.155E+03   -.557E+00 0.308E+00 -.561E+00
   -.412E+02 -.278E+03 -.181E+02   0.443E+02 0.282E+03 0.153E+02   -.311E+01 -.464E+01 0.286E+01
   -.411E+02 0.123E+03 0.249E+03   0.442E+02 -.128E+03 -.252E+03   -.310E+01 0.481E+01 0.258E+01
   -.411E+02 0.154E+03 -.232E+03   0.442E+02 -.154E+03 0.237E+03   -.310E+01 -.168E+00 -.545E+01
   -.411E+02 0.154E+03 0.232E+03   0.442E+02 -.154E+03 -.237E+03   -.310E+01 -.168E+00 0.545E+01
   -.411E+02 -.278E+03 0.180E+02   0.442E+02 0.282E+03 -.151E+02   -.310E+01 -.464E+01 -.287E+01
   -.412E+02 0.123E+03 -.250E+03   0.443E+02 -.128E+03 0.252E+03   -.311E+01 0.480E+01 -.259E+01
   0.940E+02 -.759E+02 -.131E+03   -.962E+02 0.763E+02 0.132E+03   0.213E+01 -.430E+00 -.745E+00
   0.942E+02 -.756E+02 0.131E+03   -.963E+02 0.760E+02 -.132E+03   0.214E+01 -.428E+00 0.742E+00
   0.942E+02 0.151E+03 -.416E-01   -.963E+02 -.152E+03 0.421E-01   0.214E+01 0.856E+00 0.504E-03
   -.600E+02 -.268E+03 0.215E+03   0.773E+02 0.242E+03 -.212E+03   -.173E+02 0.254E+02 -.277E+01
   -.603E+02 0.320E+03 0.125E+03   0.777E+02 -.305E+03 -.104E+03   -.173E+02 -.151E+02 -.206E+02
   -.602E+02 -.515E+02 -.339E+03   0.775E+02 0.618E+02 0.316E+03   -.173E+02 -.102E+02 0.234E+02
   -.603E+02 -.519E+02 0.339E+03   0.777E+02 0.622E+02 -.316E+03   -.173E+02 -.103E+02 -.234E+02
   -.602E+02 -.268E+03 -.214E+03   0.775E+02 0.243E+03 0.211E+03   -.173E+02 0.254E+02 0.283E+01
   -.600E+02 0.320E+03 -.124E+03   0.773E+02 -.305E+03 0.104E+03   -.173E+02 -.151E+02 0.206E+02
   -.465E+02 -.239E+03 -.823E+02   0.629E+02 0.210E+03 0.902E+02   -.164E+02 0.291E+02 -.790E+01
   -.469E+02 0.481E+02 0.248E+03   0.633E+02 -.267E+02 -.227E+03   -.164E+02 -.214E+02 -.212E+02
   -.471E+02 0.191E+03 -.166E+03   0.635E+02 -.183E+03 0.137E+03   -.164E+02 -.773E+01 0.291E+02
   -.469E+02 0.191E+03 0.166E+03   0.633E+02 -.183E+03 -.137E+03   -.164E+02 -.769E+01 -.291E+02
   -.471E+02 -.239E+03 0.823E+02   0.635E+02 0.210E+03 -.901E+02   -.164E+02 0.291E+02 0.787E+01
   -.465E+02 0.480E+02 -.248E+03   0.629E+02 -.267E+02 0.227E+03   -.164E+02 -.214E+02 0.212E+02
   0.822E+02 -.547E+03 -.203E+03   -.118E+03 0.567E+03 0.215E+03   0.354E+02 -.201E+02 -.122E+02
   0.822E+02 0.982E+02 0.576E+03   -.118E+03 -.977E+02 -.599E+03   0.354E+02 -.521E+00 0.235E+02
   0.822E+02 0.450E+03 -.373E+03   -.118E+03 -.470E+03 0.384E+03   0.354E+02 0.206E+02 -.113E+02
   0.822E+02 0.450E+03 0.373E+03   -.118E+03 -.470E+03 -.384E+03   0.354E+02 0.206E+02 0.113E+02
   0.822E+02 -.548E+03 0.203E+03   -.118E+03 0.568E+03 -.215E+03   0.354E+02 -.201E+02 0.122E+02
   0.822E+02 0.977E+02 -.576E+03   -.118E+03 -.972E+02 0.599E+03   0.354E+02 -.529E+00 -.235E+02
   -.600E+02 -.268E+03 0.215E+03   0.773E+02 0.242E+03 -.212E+03   -.173E+02 0.254E+02 -.277E+01
   -.603E+02 0.320E+03 0.125E+03   0.776E+02 -.305E+03 -.104E+03   -.173E+02 -.151E+02 -.206E+02
   -.602E+02 -.515E+02 -.339E+03   0.775E+02 0.618E+02 0.316E+03   -.173E+02 -.102E+02 0.234E+02
   -.603E+02 -.519E+02 0.339E+03   0.776E+02 0.621E+02 -.316E+03   -.173E+02 -.103E+02 -.234E+02
   -.602E+02 -.268E+03 -.214E+03   0.775E+02 0.243E+03 0.211E+03   -.173E+02 0.254E+02 0.283E+01
   -.600E+02 0.320E+03 -.124E+03   0.773E+02 -.305E+03 0.104E+03   -.173E+02 -.151E+02 0.206E+02
   -.465E+02 -.239E+03 -.823E+02   0.629E+02 0.210E+03 0.902E+02   -.164E+02 0.291E+02 -.790E+01
   -.469E+02 0.481E+02 0.248E+03   0.633E+02 -.267E+02 -.227E+03   -.164E+02 -.214E+02 -.212E+02
   -.470E+02 0.191E+03 -.166E+03   0.635E+02 -.183E+03 0.137E+03   -.164E+02 -.773E+01 0.291E+02
   -.469E+02 0.191E+03 0.166E+03   0.633E+02 -.183E+03 -.137E+03   -.164E+02 -.769E+01 -.291E+02
   -.471E+02 -.239E+03 0.823E+02   0.635E+02 0.210E+03 -.901E+02   -.164E+02 0.291E+02 0.788E+01
   -.465E+02 0.480E+02 -.248E+03   0.629E+02 -.267E+02 0.227E+03   -.164E+02 -.214E+02 0.212E+02
   0.822E+02 -.547E+03 -.203E+03   -.118E+03 0.567E+03 0.215E+03   0.354E+02 -.201E+02 -.122E+02
   0.822E+02 0.982E+02 0.576E+03   -.118E+03 -.977E+02 -.599E+03   0.354E+02 -.524E+00 0.235E+02
   0.822E+02 0.450E+03 -.373E+03   -.118E+03 -.470E+03 0.384E+03   0.354E+02 0.206E+02 -.113E+02
   0.822E+02 0.450E+03 0.373E+03   -.118E+03 -.470E+03 -.384E+03   0.354E+02 0.206E+02 0.113E+02
   0.822E+02 -.548E+03 0.203E+03   -.118E+03 0.568E+03 -.215E+03   0.354E+02 -.201E+02 0.122E+02
   0.822E+02 0.977E+02 -.576E+03   -.118E+03 -.972E+02 0.599E+03   0.354E+02 -.529E+00 -.235E+02
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.116E+00 -.195E+00   -.284E-13 -.199E-12 0.455E-12   -.182E+02 0.116E+00 0.195E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.49862     -0.82312      9.46288        -0.004343     -0.005616     -0.008827
      3.17271      1.07315      9.03670        -0.004347     -0.005024      0.009862
      0.83628     -0.24508      7.60880        -0.003306      0.010462     -0.000203
      3.17275      7.29035      5.44640        -0.004093      0.011342      0.000495
      0.83634      6.71250      3.59091        -0.003698     -0.005338      0.009173
     -1.49858      8.60733      4.01700        -0.004341     -0.004646     -0.009253
      5.50568     -0.82307      9.46303        -0.004115     -0.005825     -0.008624
     10.17702      1.07319      9.03685        -0.004239     -0.005371      0.009882
      7.84058     -0.24502      7.60896        -0.003590      0.010870     -0.000052
     10.17705      7.29039      5.44654        -0.004102      0.011310      0.000498
      7.84064      6.71254      3.59106        -0.003466     -0.005122      0.009357
      5.50572      8.60737      4.01715        -0.004058     -0.004776     -0.009189
      2.76373      3.64624      6.31423         0.000919      0.006083      0.010793
     -1.90864     11.18199      6.73856         0.001324      0.005900     -0.009303
     -1.90859      0.24708     13.05318         0.001889     -0.010779      0.000429
     -1.93614      4.42261      7.65862        -0.020676     -0.004948     -0.008473
      2.72871     -3.11492      5.39851        -0.022045     -0.004867      0.007189
      2.72867      6.23278      0.00057        -0.019870      0.009279     -0.000614
      9.76802      3.64630      6.31439         0.002140      0.005941      0.010425
      5.09565     11.18206      6.73871         0.002841      0.005580     -0.008919
      5.09570      0.24711     13.05332         0.002636     -0.010506      0.000568
      5.06817      4.42265      7.65877        -0.020982     -0.004696     -0.008531
      9.73298     -3.11485      5.39864        -0.020858     -0.004924      0.007608
      9.73298      6.23281      0.00072        -0.019456      0.009402     -0.000678
      1.08462      2.84740      7.39472        -0.003463     -0.001695      0.006868
     -1.25370     -2.55532      6.89220        -0.002610      0.004656     -0.001836
      3.41585     -0.28741     11.82185        -0.000621     -0.004122     -0.008419
     -1.25363      7.24666      1.23178        -0.001916     -0.003698      0.003600
      3.41587     10.38266      5.66009        -0.001921     -0.004247     -0.007683
      1.08465      4.98140      6.16238        -0.004629      0.005632      0.003167
      1.73235      3.82289      6.62016         0.023438      0.001923     -0.000524
     -2.94050     11.35816      6.43408         0.025011      0.003997     -0.000259
     -2.94045     -0.10463     13.05357         0.024168     -0.002556      0.005220
     -0.28231      3.07697      7.78307        -0.019536      0.002575      0.001779
      4.38331     -2.33417      6.50041        -0.014559      0.000513     -0.001120
      2.04860     -0.73736     11.82673        -0.015400     -0.001557      0.004045
      4.38339      6.79680      1.22756        -0.016029     -0.002033     -0.002408
      2.04862     10.61185      5.27277        -0.014244      0.001385     -0.000427
     -0.28233      5.20305      6.55533        -0.016713     -0.002177      0.003569
     -1.10887      2.10686      8.50431         0.002864     -0.002017     -0.007442
      3.55777     -1.22355      6.97969         0.003418     -0.006986     -0.001257
      1.22286     -0.87802     10.62554         0.007761      0.007874     -0.003088
      3.55784      6.65669      2.42896         0.005873      0.004539      0.000234
      1.22297      9.64172      4.55051         0.003249     -0.005038      0.004280
     -1.10882      6.31257      6.07562         0.001542     -0.002342     -0.007371
     -0.90115      4.25428      7.36712        -0.006469     -0.001321     -0.003655
      1.42951     11.78876      5.68943        -0.002615     -0.001197      0.004787
      3.76393      6.56861      0.00020        -0.004330      0.004290      0.000172
      8.08893      2.84748      7.39485        -0.003678     -0.004181      0.008307
      5.75060     -2.55530      6.89232        -0.002154      0.007390     -0.000018
     10.42016     -0.28736     11.82200        -0.000641     -0.004146     -0.008432
      5.75066      7.24668      1.23189        -0.000699     -0.002943      0.006520
     10.42015     10.38267      5.66023        -0.001709     -0.002575     -0.006918
      8.08894      4.98144      6.16254        -0.003315      0.006187      0.002255
      8.73668      3.82295      6.62031         0.021825      0.001821      0.000064
      4.06384     11.35820      6.43422         0.023622      0.005642      0.000161
      4.06386     -0.10458     13.05373         0.023221     -0.003001      0.003638
      6.72195      3.07701      7.78323        -0.016568      0.003265      0.000360
     11.38766     -2.33411      6.50059        -0.018007     -0.000470     -0.003066
      9.05292     -0.73731     11.82688        -0.015833     -0.001682      0.003628
     11.38770      6.79685      1.22772        -0.015817     -0.001952     -0.003010
      9.05291     10.61185      5.27289        -0.014783      0.004843      0.001189
      6.72199      5.20308      6.55547        -0.017987     -0.001457      0.003660
      5.89544      2.10691      8.50445         0.003370     -0.003108     -0.007151
     10.56205     -1.22352      6.97982         0.005469     -0.005697      0.000475
      8.22719     -0.87796     10.62568         0.006324      0.007220     -0.002870
     10.56215      6.65674      2.42911         0.005095      0.004120     -0.000504
      8.22725      9.64180      4.55066         0.003942     -0.007370      0.003597
      5.89548      6.31262      6.07576         0.002090     -0.002913     -0.007091
      6.10315      4.25433      7.36726        -0.006623     -0.001807     -0.003324
      8.43381     11.78882      5.68958        -0.001831     -0.002005      0.004678
     10.76825      6.56865      0.00034        -0.004613      0.004266      0.000978
      1.73588      1.72139      7.71031         0.015898     -0.009068      0.001585
     -0.60200     -1.71890      7.70911         0.017830      0.006315      0.008099
      4.06757      0.00126     10.68874         0.016420      0.003048     -0.006686
     -0.60189      7.53609      2.36455         0.017293      0.003474      0.008422
      4.06758      9.25699      5.34378         0.016869     -0.008346     -0.001120
      1.73592      5.81754      5.34488         0.015984      0.005717     -0.007173
     -0.62230      0.92126      8.71776         0.010170     -0.014075     -0.001169
      4.04550     -0.44531      7.89826         0.013577      0.008038      0.016044
      1.71066     -0.47123      9.49226         0.009358      0.005901     -0.009099
      4.04564      7.06327      3.56229         0.011360      0.008088      0.009671
      1.71075      8.45683      4.33639         0.009072     -0.009815      0.000660
     -0.62224      7.09010      5.15541         0.009807      0.004511     -0.011302
     -2.29266      2.41253      8.87294        -0.010056      0.010929     -0.018592
      2.37400     -1.05682      6.53074        -0.009301     -0.023416     -0.001196
      0.03924     -1.35049     10.70566        -0.009067      0.010579      0.019282
      2.37410      6.18451      2.34904        -0.009731      0.010387     -0.021330
      0.03926      9.94731      4.18131        -0.004592      0.009875      0.020036
     -2.29263      6.47911      6.52460        -0.009495     -0.021756     -0.000006
      8.74021      1.72141      7.71047         0.014643     -0.006851      0.000793
      6.40233     -1.71880      7.70929         0.015809      0.003613      0.005679
     11.07188      0.00131     10.68890         0.016687      0.003071     -0.007165
      6.40242      7.53612      2.36472         0.016196      0.003053      0.006583
     11.07186      9.25703      5.34392         0.017495     -0.008971     -0.001244
      8.74022      5.81758      5.34502         0.015696      0.005449     -0.006782
      6.38201      0.92131      8.71793         0.010332     -0.013931     -0.001325
     11.04981     -0.44525      7.89841         0.013131      0.007175      0.015260
      8.71498     -0.47118      9.49240         0.009405      0.005832     -0.008925
     11.04993      7.06333      3.56242         0.011883      0.008444      0.010622
      8.71503      8.45689      4.33652         0.009152     -0.009726      0.000868
      6.38207      7.09013      5.15555         0.009574      0.004703     -0.011245
      4.71167      2.41256      8.87307        -0.011822      0.011335     -0.018144
      9.37831     -1.05675      6.53089        -0.010040     -0.023690     -0.001740
      7.04354     -1.35044     10.70580        -0.007675      0.011151      0.019275
      9.37841      6.18454      2.34919        -0.009575      0.010460     -0.021313
      7.04356      9.94735      4.18145        -0.005902      0.010617      0.019825
      4.71168      6.47916      6.52476        -0.009517     -0.021700     -0.000125
 -----------------------------------------------------------------------------------
    total drift:                                0.010232      0.000354     -0.000188


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -850.49974269 eV

  energy  without entropy=     -850.49974269  energy(sigma->0) =     -850.49974269
 


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


    POTLOK:  cpu time    0.4780: real time    0.4781


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


 stress matrix after NEB project (eV)
     -0.40718      0.00773      0.00774
      0.00773      0.10582      0.00707
      0.00774      0.00707      0.10594
  FORCES: max atom, RMS     0.025788    0.016311
  FORCE total and by dimension    0.169511    0.025011
  Stress total and by dimension    0.434229    0.407180
 writing wavefunctions
     LOOP+:  cpu time  140.3895: real time  140.8621
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.202   6.186   4.947  11.334
  2        0.202   6.186   4.947  11.335
  3        0.202   6.186   4.947  11.335
  4        0.202   6.186   4.947  11.335
  5        0.202   6.186   4.947  11.335
  6        0.202   6.186   4.947  11.334
  7        0.202   6.186   4.947  11.334
  8        0.202   6.186   4.947  11.335
  9        0.202   6.186   4.947  11.335
 10        0.202   6.186   4.947  11.335
 11        0.202   6.186   4.947  11.335
 12        0.202   6.186   4.947  11.334
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.637   0.046   0.000   0.684
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.046   0.000   0.684
 20        0.637   0.046   0.000   0.684
 21        0.637   0.046   0.000   0.684
 22        0.638   0.049   0.000   0.687
 23        0.638   0.049   0.000   0.687
 24        0.638   0.049   0.000   0.687
 25        0.855   1.701   0.000   2.557
 26        0.855   1.701   0.000   2.556
 27        0.855   1.701   0.000   2.556
 28        0.855   1.701   0.000   2.556
 29        0.855   1.701   0.000   2.556
 30        0.855   1.701   0.000   2.556
 31        0.869   1.797   0.000   2.666
 32        0.869   1.797   0.000   2.666
 33        0.869   1.797   0.000   2.666
 34        0.858   1.804   0.000   2.663
 35        0.858   1.804   0.000   2.663
 36        0.858   1.804   0.000   2.663
 37        0.858   1.804   0.000   2.663
 38        0.858   1.804   0.000   2.663
 39        0.858   1.804   0.000   2.663
 40        0.860   1.689   0.000   2.549
 41        0.860   1.689   0.000   2.550
 42        0.860   1.689   0.000   2.549
 43        0.860   1.689   0.000   2.549
 44        0.860   1.689   0.000   2.549
 45        0.860   1.689   0.000   2.549
 46        0.878   1.765   0.000   2.643
 47        0.878   1.765   0.000   2.643
 48        0.878   1.765   0.000   2.643
 49        0.855   1.701   0.000   2.556
 50        0.855   1.701   0.000   2.556
 51        0.855   1.701   0.000   2.556
 52        0.855   1.701   0.000   2.556
 53        0.855   1.701   0.000   2.556
 54        0.855   1.701   0.000   2.556
 55        0.869   1.797   0.000   2.666
 56        0.869   1.797   0.000   2.666
 57        0.869   1.797   0.000   2.666
 58        0.858   1.804   0.000   2.663
 59        0.858   1.804   0.000   2.663
 60        0.858   1.804   0.000   2.663
 61        0.858   1.804   0.000   2.663
 62        0.858   1.804   0.000   2.663
 63        0.858   1.804   0.000   2.663
 64        0.860   1.689   0.000   2.549
 65        0.860   1.689   0.000   2.550
 66        0.860   1.689   0.000   2.549
 67        0.860   1.689   0.000   2.549
 68        0.860   1.689   0.000   2.549
 69        0.860   1.689   0.000   2.549
 70        0.878   1.765   0.000   2.643
 71        0.878   1.765   0.000   2.643
 72        0.878   1.765   0.000   2.643
 73        1.550   3.574   0.000   5.124
 74        1.550   3.574   0.000   5.124
 75        1.550   3.574   0.000   5.124
 76        1.550   3.574   0.000   5.124
 77        1.550   3.574   0.000   5.124
 78        1.550   3.574   0.000   5.124
 79        1.564   3.597   0.000   5.160
 80        1.564   3.597   0.000   5.161
 81        1.564   3.596   0.000   5.160
 82        1.564   3.597   0.000   5.160
 83        1.564   3.596   0.000   5.160
 84        1.564   3.596   0.000   5.160
 85        1.568   3.577   0.000   5.145
 86        1.568   3.577   0.000   5.145
 87        1.568   3.577   0.000   5.145
 88        1.568   3.577   0.000   5.145
 89        1.568   3.577   0.000   5.145
 90        1.568   3.577   0.000   5.145
 91        1.550   3.574   0.000   5.124
 92        1.550   3.574   0.000   5.124
 93        1.550   3.574   0.000   5.124
 94        1.550   3.574   0.000   5.124
 95        1.550   3.574   0.000   5.124
 96        1.550   3.574   0.000   5.124
 97        1.564   3.597   0.000   5.160
 98        1.564   3.597   0.000   5.161
 99        1.564   3.596   0.000   5.160
100        1.564   3.597   0.000   5.160
101        1.564   3.596   0.000   5.160
102        1.564   3.596   0.000   5.160
103        1.568   3.577   0.000   5.145
104        1.568   3.577   0.000   5.145
105        1.568   3.577   0.000   5.145
106        1.568   3.577   0.000   5.145
107        1.568   3.577   0.000   5.145
108        1.568   3.577   0.000   5.145
------------------------------------------------
tot      107.627 287.478  59.361 454.466
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   0.034   4.325   4.387
  2        0.028   0.034   4.324   4.385
  3       -0.028  -0.034  -4.325  -4.387
  4        0.028   0.034   4.324   4.385
  5       -0.028  -0.034  -4.325  -4.387
  6        0.028   0.034   4.325   4.387
  7       -0.028  -0.034  -4.325  -4.387
  8       -0.028  -0.034  -4.324  -4.385
  9        0.028   0.034   4.325   4.387
 10       -0.028  -0.034  -4.324  -4.385
 11        0.028   0.034   4.325   4.387
 12       -0.028  -0.034  -4.325  -4.387
 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  -0.003   0.000  -0.003
 26       -0.001  -0.001   0.000  -0.002
 27       -0.001  -0.001   0.000  -0.002
 28       -0.001  -0.001   0.000  -0.002
 29       -0.001  -0.001   0.000  -0.002
 30        0.000  -0.003   0.000  -0.003
 31        0.000   0.004   0.000   0.004
 32        0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000  -0.000
 34        0.001   0.006   0.000   0.006
 35        0.000   0.002   0.000   0.002
 36       -0.000  -0.002   0.000  -0.002
 37        0.000   0.002   0.000   0.002
 38       -0.000  -0.002   0.000  -0.002
 39        0.001   0.006   0.000   0.006
 40       -0.002  -0.011   0.000  -0.013
 41       -0.002  -0.012   0.000  -0.014
 42        0.002   0.012   0.000   0.014
 43       -0.002  -0.012   0.000  -0.014
 44        0.002   0.012   0.000   0.014
 45       -0.002  -0.011   0.000  -0.013
 46       -0.000  -0.004   0.000  -0.004
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.003   0.000   0.003
 50        0.001   0.001   0.000   0.002
 51        0.001   0.001   0.000   0.002
 52        0.001   0.001   0.000   0.002
 53        0.001   0.001   0.000   0.002
 54       -0.000   0.003   0.000   0.003
 55       -0.000  -0.004   0.000  -0.004
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.001  -0.006   0.000  -0.006
 59       -0.000  -0.002   0.000  -0.002
 60        0.000   0.002   0.000   0.002
 61       -0.000  -0.002   0.000  -0.002
 62        0.000   0.002   0.000   0.002
 63       -0.001  -0.006   0.000  -0.006
 64        0.002   0.011   0.000   0.013
 65        0.002   0.012   0.000   0.014
 66       -0.002  -0.012   0.000  -0.014
 67        0.002   0.012   0.000   0.014
 68       -0.002  -0.012   0.000  -0.014
 69        0.002   0.011   0.000   0.013
 70        0.000   0.004   0.000   0.004
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.001   0.004   0.000   0.004
 74        0.000  -0.006   0.000  -0.006
 75        0.000  -0.006   0.000  -0.006
 76        0.000  -0.006   0.000  -0.006
 77        0.000  -0.006   0.000  -0.006
 78       -0.001   0.004   0.000   0.004
 79        0.001   0.015   0.000   0.016
 80        0.001   0.014   0.000   0.015
 81       -0.001  -0.014   0.000  -0.015
 82        0.001   0.014   0.000   0.015
 83       -0.001  -0.014   0.000  -0.015
 84        0.001   0.015   0.000   0.016
 85       -0.003  -0.025   0.000  -0.028
 86       -0.003  -0.026   0.000  -0.029
 87        0.003   0.026   0.000   0.029
 88       -0.003  -0.026   0.000  -0.029
 89        0.003   0.026   0.000   0.029
 90       -0.003  -0.025   0.000  -0.028
 91        0.001  -0.004   0.000  -0.004
 92       -0.000   0.006   0.000   0.006
 93       -0.000   0.006   0.000   0.006
 94       -0.000   0.006   0.000   0.006
 95       -0.000   0.006   0.000   0.006
 96        0.001  -0.004   0.000  -0.004
 97       -0.001  -0.015   0.000  -0.016
 98       -0.001  -0.014   0.000  -0.015
 99        0.001   0.014   0.000   0.015
100       -0.001  -0.014   0.000  -0.015
101        0.001   0.014   0.000   0.015
102       -0.001  -0.015   0.000  -0.016
103        0.003   0.025   0.000   0.028
104        0.003   0.026   0.000   0.029
105       -0.003  -0.026   0.000  -0.029
106        0.003   0.026   0.000   0.029
107       -0.003  -0.026   0.000  -0.029
108        0.003   0.025   0.000   0.028
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP on root node   201205. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      29957. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        342. kBytes
   wavefun   :     101337. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      232.611
                            User time (sec):      229.893
                          System time (sec):        2.718
                         Elapsed time (sec):      235.556
  
                   Maximum memory used (kb):      403476.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104295
                          Major page faults:            8
                 Voluntary context switches:         6845
