 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.14  21:42:21
 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 direct lattice
  velocities in cartesian coordinates
 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 direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.060  0.300  0.729- 114 1.63  92 1.93  98 2.04  79 2.06  84 2.18 103 2.21   8 3.10   3 3.14

   2  0.413  0.417  0.691- 108 2.04  78 2.05  85 2.08  80 2.15  86 2.20   7 3.05   3 3.07
   3  0.201  0.275  0.583-  91 2.04  79 2.07  86 2.09  78 2.14  84 2.15   2 3.07   1 3.14
   4  0.413  0.692  0.419- 113 2.04  83 2.07  87 2.09  88 2.15  82 2.18   5 3.04  12 3.07
   5  0.204  0.583  0.277-  93 2.04  81 2.07  88 2.09  89 2.15  83 2.17   6 3.04   4 3.04
   6  0.067  0.726  0.310-  94 2.03 100 2.08  89 2.10 105 2.13  81 2.18  10 3.01   5 3.04
   7  0.569  0.310  0.727- 110 2.05  80 2.08 102 2.09  97 2.16  85 2.18   9 3.03   2 3.05
   8  0.913  0.419  0.692-  90 2.02  96 2.07 103 2.08 104 2.12  98 2.17   9 3.05   1 3.10
   9  0.704  0.275  0.583- 109 2.03  97 2.06 104 2.09  96 2.16 102 2.17   7 3.03   8 3.05
  10  0.913  0.692  0.417-  95 2.04 101 2.07 105 2.10 106 2.15 100 2.18   6 3.01  11 3.03
  11  0.706  0.584  0.274- 111 2.05  99 2.07 106 2.09 101 2.16 107 2.17  10 3.03  12 3.04
  12  0.568  0.727  0.309- 112 2.05  82 2.06 107 2.08  87 2.18  99 2.18  11 3.04   4 3.07
  13  0.361  0.484  0.488-  35 1.09
  14  0.120  0.005  0.528-  36 1.09
  15  0.123  0.519  0.000-  37 1.09
  16  0.054  0.578  0.581-  50 1.09
  17  0.265  0.000  0.421-  51 1.09
  18  0.262  0.430  0.002-  52 1.09
  19  0.860  0.482  0.482-  59 1.09
  20  0.619  0.001  0.516-  60 1.09
  21  0.616  0.512  0.998-  61 1.09
  22  0.557  0.584  0.582-  74 1.09
  23  0.767  0.002  0.420-  75 1.09
  24  0.770  0.417  0.997-  76 1.09
  25  0.849  0.103  0.715-  77 1.10
  26  0.761  0.991  0.610-  77 1.10
  27  0.718  0.085  0.708-  77 1.10
  28  0.784  0.005  0.735-  77 1.10
  29  0.250  0.469  0.566-  78 1.34  35 1.40  38 1.44
  30  0.016  0.098  0.539-  79 1.35  36 1.40  63 1.43
  31  0.466  0.437  0.905-  80 1.34  61 1.40  40 1.44
  32  0.020  0.531  0.094-  81 1.34  37 1.41  65 1.44
  33  0.469  0.906  0.436-  82 1.34  60 1.40  42 1.44
  34  0.251  0.564  0.472-  83 1.34  35 1.40  43 1.44
  35  0.294  0.505  0.509-  13 1.09  29 1.40  34 1.40
  36  0.042  0.004  0.503-  14 1.09  30 1.40  57 1.41
  37  0.045  0.496  1.000-  15 1.09  55 1.41  32 1.41
  38  0.161  0.496  0.594-  50 1.39  29 1.44  44 1.47
  39  0.413  0.094  0.503-  51 1.39  54 1.44  45 1.46
  40  0.362  0.415  0.907-  52 1.39  31 1.44  46 1.46
  41  0.411  0.505  0.095-  52 1.39  56 1.44  47 1.46
  42  0.366  0.907  0.409-  51 1.39  33 1.44  48 1.46
  43  0.161  0.590  0.500-  50 1.40  34 1.44  49 1.46
  44  0.105  0.461  0.651-  90 1.28  84 1.30  38 1.47
  45  0.375  0.186  0.539-  91 1.28  85 1.30  39 1.46
  46  0.279  0.362  0.815-  86 1.29  92 1.29  40 1.46
  47  0.375  0.539  0.187-  93 1.28  87 1.30  41 1.46
  48  0.283  0.815  0.354-  94 1.28  88 1.30  42 1.46
  49  0.106  0.646  0.464-  95 1.28  89 1.30  43 1.46
  50  0.121  0.557  0.561-  16 1.09  38 1.39  43 1.40
  51  0.343  0.000  0.442-  17 1.09  39 1.39  42 1.39
  52  0.340  0.448  0.001-  18 1.09  41 1.39  40 1.39
  53  0.751  0.470  0.563-  96 1.34  59 1.41  62 1.44
  54  0.516  0.095  0.531-  97 1.34  60 1.40  39 1.44
  55  0.975  0.437  0.904-  98 1.35  37 1.41  64 1.44
  56  0.515  0.531  0.094-  99 1.34  61 1.40  41 1.44
  57  0.971  0.909  0.441- 100 1.34  36 1.41  66 1.44
  58  0.752  0.564  0.469- 101 1.34  59 1.40  67 1.44
  59  0.794  0.505  0.504-  19 1.09  58 1.40  53 1.41
  60  0.541  0.001  0.494-  20 1.09  54 1.40  33 1.40
  61  0.538  0.493  0.999-  21 1.09  56 1.40  31 1.40
  62  0.663  0.499  0.592-  74 1.39  53 1.44  68 1.46
  63  0.914  0.097  0.506-  75 1.39  30 1.43  69 1.46
  64  0.872  0.407  0.904-  76 1.39  55 1.44  70 1.46
  65  0.917  0.502  0.093-  76 1.39  32 1.44  71 1.47
  66  0.869  0.909  0.411-  75 1.39  57 1.44  72 1.47
  67  0.664  0.594  0.499-  74 1.39  58 1.44  73 1.46
  68  0.608  0.464  0.648- 108 1.28 102 1.30  62 1.46
  69  0.877  0.188  0.539- 109 1.28 103 1.29  63 1.46
  70  0.787  0.352  0.813- 110 1.28 104 1.30  64 1.46
  71  0.878  0.539  0.184- 111 1.28 105 1.30  65 1.47
  72  0.785  0.817  0.353- 112 1.28 106 1.30  66 1.47
  73  0.609  0.650  0.463- 113 1.28 107 1.30  67 1.46
  74  0.624  0.561  0.560-  22 1.09  62 1.39  67 1.39
  75  0.845  0.003  0.443-  23 1.09  63 1.39  66 1.39
  76  0.848  0.439  0.998-  24 1.09  65 1.39  64 1.39
  77  0.778  0.046  0.692-  28 1.10  25 1.10  27 1.10  26 1.10
  78  0.291  0.407  0.592-  29 1.34   2 2.05   3 2.14
  79  0.087  0.186  0.602-  30 1.35   1 2.06   3 2.07
  80  0.494  0.410  0.818-  31 1.34   7 2.08   2 2.15
  81  0.090  0.594  0.181-  32 1.34   5 2.07   6 2.18
  82  0.497  0.819  0.411-  33 1.34  12 2.06   4 2.18
  83  0.292  0.590  0.411-  34 1.34   4 2.07   5 2.17
  84  0.127  0.389  0.667-  44 1.30   3 2.15   1 2.18
  85  0.437  0.273  0.608-  45 1.30   2 2.08   7 2.18
  86  0.298  0.333  0.727-  46 1.29   3 2.09   2 2.20
  87  0.437  0.608  0.274-  47 1.30   4 2.09  12 2.18
  88  0.300  0.728  0.337-  48 1.30   5 2.09   4 2.15
  89  0.132  0.664  0.394-  49 1.30   6 2.10   5 2.15
  90  0.034  0.499  0.680-  44 1.28   8 2.02
  91  0.283  0.179  0.505-  45 1.28   3 2.04
  92  0.189  0.346  0.825-  46 1.29   1 1.93
  93  0.284  0.504  0.181-  47 1.28   5 2.04
  94  0.195  0.822  0.326-  48 1.28   6 2.03
  95  0.031  0.674  0.498-  49 1.28  10 2.04
  96  0.791  0.407  0.587-  53 1.34   8 2.07   9 2.16
  97  0.588  0.182  0.593-  54 1.34   9 2.06   7 2.16
  98  0.005  0.418  0.819-  55 1.35   1 2.04   8 2.17
  99  0.587  0.591  0.181-  56 1.34  11 2.07  12 2.18
 100  0.000  0.823  0.416-  57 1.34   6 2.08  10 2.18
 101  0.792  0.589  0.406-  58 1.34  10 2.07  11 2.16
 102  0.634  0.395  0.667-  68 1.30   7 2.09   9 2.17
 103  0.938  0.276  0.604-  69 1.29   8 2.08   1 2.21
 104  0.804  0.335  0.726-  70 1.30   9 2.09   8 2.12
 105  0.938  0.609  0.271-  71 1.30  10 2.10   6 2.13
 106  0.803  0.729  0.334-  72 1.30  11 2.09  10 2.15
 107  0.635  0.668  0.394-  73 1.30  12 2.08  11 2.17
 108  0.533  0.498  0.676-  68 1.28   2 2.04
 109  0.785  0.180  0.503-  69 1.28   9 2.03
 110  0.699  0.325  0.821-  70 1.28   7 2.05
 111  0.786  0.504  0.176-  71 1.28  11 2.05
 112  0.697  0.823  0.325-  72 1.28  12 2.05
 113  0.535  0.678  0.498-  73 1.28   4 2.04
 114  0.992  0.219  0.751-   1 1.63
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.017846  0.019351  0.033508      2.000000
 -0.017846  0.013823  0.023936      2.000000
  0.017846 -0.013823  0.014365      2.000000
 -0.017846 -0.019351  0.004793      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    360
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   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  16  49  37
 NGX,Y,Z   is equivalent  to a cutoff of  12.82, 13.08, 13.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.63, 26.16, 26.16 a.u.


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

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

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

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

  Mass of Ions in am
   POMASS =  54.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     590.0000    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 =  0.69E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.18       163.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.979307  1.850623 13.048572  0.959043
  Thomas-Fermi vector in A             =   2.110150
 
 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           65
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors
    14.008600000 15.251600000 15.251600001     0.074729411  0.076602698  0.076602615


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01784618  0.01935110  0.03350811       0.250
  -0.01784618  0.01382320  0.02393633       0.250
   0.01784618 -0.01382320  0.01436498       0.250
  -0.01784618 -0.01935110  0.00479320       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.05952922  0.29955161  0.72939806
   0.41305020  0.41728956  0.69145183
   0.20140747  0.27461429  0.58294995
   0.41288490  0.69226065  0.41904767
   0.20368922  0.58303327  0.27704187
   0.06701689  0.72615834  0.31025497
   0.56857981  0.30970239  0.72714852
   0.91271900  0.41888225  0.69195640
   0.70397553  0.27459462  0.58300428
   0.91332538  0.69243032  0.41735569
   0.70563473  0.58430992  0.27369041
   0.56811085  0.72710965  0.30923453
   0.36091869  0.48420330  0.48766239
   0.11987341  0.00492959  0.52803788
   0.12323390  0.51927370  0.00045193
   0.05350768  0.57778787  0.58135478
   0.26465765  0.00034070  0.42120769
   0.26171696  0.42973797  0.00244564
   0.86026733  0.48238978  0.48170474
   0.61903567  0.00095787  0.51594643
   0.61643700  0.51162446  0.99837568
   0.55747881  0.58355660  0.58217378
   0.76725649  0.00213905  0.42023529
   0.76969373  0.41730249  0.99694223
   0.84909850  0.10271694  0.71502803
   0.76101502  0.99130066  0.60991158
   0.71809729  0.08519601  0.70845348
   0.78445588  0.00514697  0.73480149
   0.25005769  0.46903417  0.56638356
   0.01634160  0.09801554  0.53868831
   0.46558128  0.43693910  0.90534138
   0.01983930  0.53139410  0.09395427
   0.46923989  0.90632144  0.43597896
   0.25072738  0.56374239  0.47237196
   0.29353628  0.50547542  0.50864774
   0.04246887  0.00444485  0.50329637
   0.04549339  0.49575758  0.99968759
   0.16106190  0.49618700  0.59405603
   0.41295124  0.09438243  0.50276687
   0.36205363  0.41453010  0.90670427
   0.41137488  0.50515089  0.09456252
   0.36634047  0.90663980  0.40866944
   0.16126449  0.59047354  0.50002301
   0.10515760  0.46052429  0.65069722
   0.37511969  0.18598313  0.53912437
   0.27873297  0.36156970  0.81479466
   0.37534587  0.53939548  0.18735376
   0.28289032  0.81492487  0.35384408
   0.10553350  0.64605274  0.46371766
   0.12112403  0.55713323  0.56087058
   0.34261001  0.00044486  0.44170459
   0.33957734  0.44792760  0.00125657
   0.75127077  0.46981614  0.56323615
   0.51608440  0.09499739  0.53074185
   0.97460964  0.43682541  0.90444588
   0.51458570  0.53081292  0.09427408
   0.97139035  0.90913589  0.44115394
   0.75178323  0.56434646  0.46898674
   0.79404165  0.50534087  0.50440146
   0.54122451  0.00075379  0.49407948
   0.53842929  0.49301233  0.99931792
   0.66327619  0.49945504  0.59241359
   0.91422297  0.09664049  0.50631248
   0.87179267  0.40675758  0.90425698
   0.91681810  0.50190681  0.09253906
   0.86884130  0.90878367  0.41071782
   0.66396831  0.59379556  0.49882574
   0.60774383  0.46357945  0.64836490
   0.87655369  0.18823178  0.53882348
   0.78728467  0.35172357  0.81319859
   0.87761608  0.53856092  0.18358314
   0.78546756  0.81664110  0.35323818
   0.60886432  0.65016090  0.46329437
   0.62419777  0.56148351  0.56036742
   0.84485728  0.00254348  0.44328708
   0.84767793  0.43936555  0.99791629
   0.77820441  0.04628341  0.69218275
   0.29052608  0.40724085  0.59178968
   0.08742748  0.18635718  0.60213974
   0.49388557  0.40985996  0.81831366
   0.09046665  0.59403063  0.18135097
   0.49721810  0.81938554  0.41057733
   0.29180599  0.58962730  0.41127097
   0.12726627  0.38879765  0.66700617
   0.43656590  0.27320169  0.60778840
   0.29769694  0.33250084  0.72693079
   0.43728861  0.60751281  0.27436648
   0.30005086  0.72792053  0.33717159
   0.13189569  0.66415429  0.39436403
   0.03351664  0.49938331  0.67979539
   0.28339137  0.17903807  0.50546475
   0.18880542  0.34639122  0.82452196
   0.28441032  0.50408525  0.18127307
   0.19480413  0.82161564  0.32598820
   0.03106839  0.67352310  0.49768437
   0.79122630  0.40734522  0.58748791
   0.58751061  0.18198164  0.59291638
   0.00500980  0.41780296  0.81917166
   0.58680450  0.59140406  0.18073486
   0.00032472  0.82256120  0.41586828
   0.79197496  0.58857362  0.40633002
   0.63423190  0.39454996  0.66684449
   0.93803866  0.27628176  0.60380111
   0.80363056  0.33503603  0.72602150
   0.93764886  0.60851762  0.27141622
   0.80296520  0.72904543  0.33401544
   0.63524041  0.66790697  0.39383397
   0.53326026  0.49777971  0.67576960
   0.78481022  0.18015476  0.50349655
   0.69926595  0.32481371  0.82055365
   0.78591706  0.50443877  0.17602049
   0.69732530  0.82313378  0.32541178
   0.53497215  0.67830337  0.49815634
   0.99205735  0.21851100  0.75108787
 
 position of ions in cartesian coordinates  (Angst):
  -1.56785716 -0.97973552  9.52184285
   3.19821667  1.08064887  9.02647812
   0.81970429 -0.25239614  7.61005294
   3.18988046  7.27700665  5.47040950
   0.84577515  6.70047003  3.61661118
  -1.48043170  8.60744411  4.05018767
   5.54478493 -0.80979827  9.49247655
  10.19298157  1.10085277  9.03306508
   7.85989842 -0.25310178  7.61076220
  10.20390430  7.29230952  5.44832178
   7.88217185  6.74495825  3.57285988
   5.53935430  8.62946916  4.03686653
   2.78741175  3.62431104  6.36613239
   0.43521976 -3.90340724  6.89320968
   0.51315022  7.82304166  0.00589961
  -1.95613284  4.32902497  7.58922893
   2.72351620 -3.16781942  5.49860720
   2.65745165  6.45854874  0.03192626
   9.80072659  3.64185666  6.28835894
   7.46527882 -3.87218368  6.73536318
   5.11076370  0.19040071 13.03318022
   5.08841962  4.40980123  7.59992048
   9.76229414 -3.13338973  5.48591312
   7.48119561 -1.22041323 13.01446737
   9.98591204 -3.83816054  9.33425097
   6.92314411 10.34633415  7.96202035
   8.20701339 -4.05270832  9.24842420
   9.26196021 -5.45767960  9.59238136
   1.08606452  2.80267719  7.39378885
  -1.25726450 -2.58065369  7.03224441
   3.38898083 -0.23442362 11.81867469
  -1.18180642  7.30136686  1.22651516
   3.44013693 10.37576818  5.69143710
   1.09380991  4.93829955  6.16652531
   1.74484004  3.78683987  6.64008333
  -0.59022694 -3.72433556  6.57022445
  -2.85338149 -0.05862612 13.05030639
  -0.28861655  3.00346576  7.75503590
   4.39100888 -2.36481578  6.56331217
   1.98783110 -0.58243665 11.83646636
   4.36289806  6.90124959  1.23445556
   2.06166217 10.58628890  5.33492805
  -0.28638022  5.13289395  6.52749269
  -1.12072113  2.03928288  8.49445180
   3.56235559 -1.25809904  7.03793692
   1.15878247 -0.68829647 10.63664292
   3.56165482  6.71838519  2.44578811
   1.23470245  9.61696872  4.61921673
  -1.11208771  6.24406645  6.05354872
  -0.91289509  4.17202743  7.32182029
   3.76743317 -3.32065255  5.76618163
   3.70848235  6.74165841  0.01640369
   8.11287936  2.83817247  7.35270133
   5.76902618 -2.56628239  6.92850826
  10.52211121 -0.22939133 11.80698446
   5.74950805  7.29019824  1.23069010
  10.45591290 10.37920418  5.75899319
   8.11939256  4.97290483  6.12233336
   8.76644519  3.81679917  6.58465064
   6.42677111 -3.71053599  6.44990356
   4.05923138 -0.09721749 13.04548059
   6.74290775  3.06509373  7.73359496
  11.39957707 -2.35749154  6.60959795
   9.15241697 -0.68114798 11.80451848
  11.45574568  6.86759782  1.20804050
   9.09120964 10.60317062  5.36166840
   6.75083661  5.19198211  6.51186316
   5.91812070  2.10289936  8.46400488
  10.58219736 -1.22194103  7.03400892
   8.30958902 -0.82467329 10.61580722
  10.60850666  6.73421081  2.39656487
   8.27251411  9.64739985  4.61130706
   5.93027095  6.30917293  6.04802290
   6.12548349  4.24138476  7.31525182
  10.79462167 -3.30094325  5.78684003
   8.51987017 -0.89521843 13.02718316
   9.17784159 -4.51662827  9.03601990
   1.73791057  1.67994972  7.72545017
  -0.61577143 -1.72715579  7.86056384
   4.05183236  0.01302128 10.68258134
  -0.54262633  7.58706017  2.36742534
   4.09429687  9.25682846  5.35983435
   1.75146146  5.78870796  5.36888940
  -0.68164760  0.83537031  8.70735513
   4.05926494 -0.46079455  7.93430362
   1.69738548 -0.46454183  9.48963421
   4.06727835  7.08957721  3.58168555
   1.71710638  8.43124104  4.40156766
  -0.62316100  7.03933178  5.14817975
  -2.28293858  2.40576621  8.87431050
   2.37214934 -1.10921676  6.59853133
  -0.08825092 -0.99034087 10.76362683
   2.38439241  6.23199845  2.36640842
   0.05014059  9.92764954  4.25557536
  -2.29864729  6.40222625  6.49696324
   8.76181704  1.71392804  7.66929311
   6.42143579 -1.72362396  7.74015854
  -2.81717662  0.12627407 10.69378200
   6.41794139  7.55211391  2.35938240
  -2.88624652  9.26483500  5.42890457
   8.77212113  5.81004703  5.30438839
   6.40718104  0.92328655  8.70524453
  11.08631353 -0.38433567  7.88225194
   8.78101176 -0.41948194  9.47776391
  11.08116583  7.12694582  3.54317179
   8.76697340  8.47197069  4.36036608
   6.42047129  7.09988486  5.14126015
   4.73091004  2.41192309  8.82175636
   9.39831301 -1.07755963  6.57283760
   7.12221702 -1.28566187 10.71182294
   9.42123482  6.27689431  2.29783922
   7.08756030  9.95487301  4.24805056
   4.74807887  6.47071877  6.50312443
  11.63409991 -2.36456157  9.80499002
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   74197
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   74217
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   74222
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   74223

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

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

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

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


 total amount of memory used by VASP on root node   204983. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30671. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        373. kBytes
   wavefun   :     104370. kBytes
 
     INWAV:  cpu time   10.8351: real time   10.8938
 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          778 (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    0.0054: real time    0.0055


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


    POTLOK:  cpu time    0.3998: real time    0.4005
    SETDIJ:  cpu time    0.0257: real time    0.0263
    TRIAL :  cpu time   14.8485: real time   14.8568
    CORREC:  cpu time    4.4544: real time    4.4559
    CHARGE:  cpu time    0.9506: real time    0.9508
    --------------------------------------------
      LOOP:  cpu time   20.7128: real time   20.7248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8715401E+03  (-0.7046567E-04)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2891276 magnetization      -1.1784760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.33702092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27980468
  PAW double counting   =     61439.27018388   -62196.16132868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.73464868
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54007796 eV

  energy without entropy =     -871.54007796  energy(sigma->0) =     -871.54007796


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




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


    POTLOK:  cpu time    0.3925: real time    0.3932
    SETDIJ:  cpu time    0.0235: real time    0.0235
    TRIAL :  cpu time   14.6915: real time   14.6942
    CORREC:  cpu time    4.4981: real time    4.4989
    CHARGE:  cpu time    0.9788: real time    0.9790
    --------------------------------------------
      LOOP:  cpu time   20.5854: real time   20.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7050187E-04  (-0.1570529E-04)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2892211 magnetization      -1.1785027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.26758553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27919612
  PAW double counting   =     61439.19962857   -62196.08945303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.80486636
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54014846 eV

  energy without entropy =     -871.54014846  energy(sigma->0) =     -871.54014846


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3935: real time    0.3936
    SETDIJ:  cpu time    0.0237: real time    0.0237
    TRIAL :  cpu time   14.6921: real time   14.6950
    CORREC:  cpu time    4.4657: real time    4.4666
    CHARGE:  cpu time    0.9738: real time    0.9740
    --------------------------------------------
      LOOP:  cpu time   20.5493: real time   20.5535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571304E-04  (-0.4406587E-05)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2892037 magnetization      -1.1785075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.27696331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27977611
  PAW double counting   =     61439.21900912   -62196.11104231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.79387555
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54016417 eV

  energy without entropy =     -871.54016417  energy(sigma->0) =     -871.54016417


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3945: real time    0.3947
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   14.7046: real time   14.7077
    CORREC:  cpu time    4.4922: real time    4.4931
    CHARGE:  cpu time    0.9797: real time    0.9799
    --------------------------------------------
      LOOP:  cpu time   20.5956: real time   20.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4387570E-05  (-0.1271772E-05)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2891679 magnetization      -1.1784970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.28864927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27972829
  PAW double counting   =     61439.20734359   -62196.09891600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.78260693
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54016856 eV

  energy without entropy =     -871.54016856  energy(sigma->0) =     -871.54016856


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3935: real time    0.3937
    SETDIJ:  cpu time    0.0231: real time    0.0231
    TRIAL :  cpu time   14.6988: real time   14.7024
    CORREC:  cpu time    4.4736: real time    4.4746
    CHARGE:  cpu time    0.9804: real time    0.9806
    --------------------------------------------
      LOOP:  cpu time   20.5700: real time   20.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267879E-05  (-0.4257100E-06)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2891903 magnetization      -1.1784897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.28603920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27959058
  PAW double counting   =     61439.19219274   -62196.08304981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.78579591
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54016983 eV

  energy without entropy =     -871.54016983  energy(sigma->0) =     -871.54016983


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3934: real time    0.3939
    SETDIJ:  cpu time    0.0231: real time    0.0232
    TRIAL :  cpu time   14.7043: real time   14.7071
    CORREC:  cpu time    4.4649: real time    4.4658
    CHARGE:  cpu time    0.9815: real time    0.9817
    --------------------------------------------
      LOOP:  cpu time   20.5683: real time   20.5723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4277972E-06  (-0.1560636E-06)
 number of electron     590.0000012 magnetization      -1.9999997
 augmentation part      117.2891956 magnetization      -1.1784975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.44504645
  Ewald energy   TEWEN  =     31845.23761265
  -Hartree energ DENC   =    -74298.28860203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.27964759
  PAW double counting   =     61439.19543149   -62196.08666473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8621.78291435
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -871.54017026 eV

  energy without entropy =     -871.54017026  energy(sigma->0) =     -871.54017026


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


  average scaling for gradient   0.9303


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -77.3286       2 -75.9604       3 -75.9173       4 -75.9220       5 -75.9294
       6 -76.0148       7 -75.9655       8 -75.8376       9 -75.9291      10 -75.9506
      11 -75.9610      12 -75.9301      13 -39.2922      14 -39.2906      15 -39.2379
      16 -39.1906      17 -39.2208      18 -39.2862      19 -39.2604      20 -39.1974
      21 -39.3279      22 -39.2185      23 -39.1719      24 -39.2019      25 -37.8467
      26 -38.1793      27 -38.1026      28 -38.0960      29 -57.7034      30 -57.6893
      31 -57.7896      32 -57.6920      33 -57.6825      34 -57.6916      35 -55.8135
      36 -55.8592      37 -55.8259      38 -56.2538      39 -56.2477      40 -56.3802
      41 -56.3063      42 -56.2499      43 -56.2551      44 -59.0746      45 -59.1274
      46 -59.3257      47 -59.1351      48 -59.1386      49 -59.1267      50 -56.2390
      51 -56.2482      52 -56.3282      53 -57.6779      54 -57.6875      55 -57.6618
      56 -57.7578      57 -57.7130      58 -57.6869      59 -55.7877      60 -55.7582
      61 -55.8616      62 -56.2511      63 -56.2025      64 -56.2628      65 -56.2820
      66 -56.2532      67 -56.2440      68 -59.1303      69 -59.0074      70 -59.1127
      71 -59.1635      72 -59.1271      73 -59.1063      74 -56.2500      75 -56.2024
      76 -56.2361      77 -54.4410      78 -77.7590      79 -77.9337      80 -77.7548
      81 -77.6526      82 -77.6512      83 -77.6479      84 -78.0331      85 -78.1212
      86 -78.2412      87 -78.1180      88 -78.1445      89 -78.1387      90 -77.6516
      91 -77.7291      92 -78.2236      93 -77.7348      94 -77.7489      95 -77.7296
      96 -77.6328      97 -77.6763      98 -77.7179      99 -77.7127     100 -77.6711
     101 -77.6793     102 -78.1337     103 -77.9894     104 -78.1439     105 -78.1800
     106 -78.1367     107 -78.1057     108 -77.7350     109 -77.6501     110 -77.7030
     111 -77.7498     112 -77.7179     113 -77.7090     114 -76.6851
 
 
 
 E-fermi :  -1.4501     XC(G=0):  -4.8292     alpha+bet : -3.8444


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1511      1.00000
      2     -51.8615      1.00000
      3     -51.8495      1.00000
      4     -51.7425      1.00000
      5     -51.7028      1.00000
      6     -51.6942      1.00000
      7     -51.6676      1.00000
      8     -51.6621      1.00000
      9     -51.5680      1.00000
     10     -51.5245      1.00000
     11     -51.5168      1.00000
     12     -51.5149      1.00000
     13     -51.4805      1.00000
     14     -51.4801      1.00000
     15     -51.4758      1.00000
     16     -51.4740      1.00000
     17     -51.4383      1.00000
     18     -51.4379      1.00000
     19     -46.9677      1.00000
     20     -46.9591      1.00000
     21     -46.9400      1.00000
     22     -46.9355      1.00000
     23     -46.9348      1.00000
     24     -46.8441      1.00000
     25     -46.7904      1.00000
     26     -46.7838      1.00000
     27     -46.7629      1.00000
     28     -46.7598      1.00000
     29     -46.7320      1.00000
     30     -46.7310      1.00000
     31     -46.7160      1.00000
     32     -46.6980      1.00000
     33     -46.6972      1.00000
     34     -46.6893      1.00000
     35     -46.6732      1.00000
     36     -46.6254      1.00000
     37     -24.6174      1.00000
     38     -24.4708      1.00000
     39     -24.4347      1.00000
     40     -24.4290      1.00000
     41     -24.3817      1.00000
     42     -24.3625      1.00000
     43     -24.3393      1.00000
     44     -24.3260      1.00000
     45     -24.3207      1.00000
     46     -24.3040      1.00000
     47     -24.2885      1.00000
     48     -24.2068      1.00000
     49     -22.7775      1.00000
     50     -22.7545      1.00000
     51     -22.7290      1.00000
     52     -22.6974      1.00000
     53     -22.6867      1.00000
     54     -22.6648      1.00000
     55     -22.6549      1.00000
     56     -22.6265      1.00000
     57     -22.6024      1.00000
     58     -22.5900      1.00000
     59     -22.5821      1.00000
     60     -22.5410      1.00000
     61     -22.2707      1.00000
     62     -22.0464      1.00000
     63     -22.0311      1.00000
     64     -22.0163      1.00000
     65     -22.0136      1.00000
     66     -22.0011      1.00000
     67     -21.9973      1.00000
     68     -21.9896      1.00000
     69     -21.9821      1.00000
     70     -21.9635      1.00000
     71     -21.9341      1.00000
     72     -21.8908      1.00000
     73     -19.0076      1.00000
     74     -18.3767      1.00000
     75     -18.3164      1.00000
     76     -18.3083      1.00000
     77     -18.2978      1.00000
     78     -18.2938      1.00000
     79     -18.2873      1.00000
     80     -16.0443      1.00000
     81     -15.9783      1.00000
     82     -15.9723      1.00000
     83     -15.9412      1.00000
     84     -15.9250      1.00000
     85     -15.9090      1.00000
     86     -15.8502      1.00000
     87     -15.7863      1.00000
     88     -15.7783      1.00000
     89     -15.7753      1.00000
     90     -15.7635      1.00000
     91     -15.7511      1.00000
     92     -13.4316      1.00000
     93     -13.0841      1.00000
     94     -13.0126      1.00000
     95     -12.9952      1.00000
     96     -12.9387      1.00000
     97     -12.8786      1.00000
     98     -12.8444      1.00000
     99     -12.8359      1.00000
    100     -12.7914      1.00000
    101     -12.7642      1.00000
    102     -12.7318      1.00000
    103     -12.7257      1.00000
    104     -12.7087      1.00000
    105     -11.9690      1.00000
    106     -11.8738      1.00000
    107     -11.8696      1.00000
    108     -11.8526      1.00000
    109     -11.8444      1.00000
    110     -11.8305      1.00000
    111     -11.2279      1.00000
    112     -11.1653      1.00000
    113     -11.1065      1.00000
    114     -11.0500      1.00000
    115     -10.9280      1.00000
    116     -10.8741      1.00000
    117     -10.4157      1.00000
    118     -10.3803      1.00000
    119     -10.3641      1.00000
    120     -10.3198      1.00000
    121     -10.2528      1.00000
    122     -10.1744      1.00000
    123     -10.1355      1.00000
    124     -10.0316      1.00000
    125      -9.9699      1.00000
    126      -9.9167      1.00000
    127      -9.8931      1.00000
    128      -9.8652      1.00000
    129      -9.8299      1.00000
    130      -9.7007      1.00000
    131      -9.6878      1.00000
    132      -9.6575      1.00000
    133      -9.6119      1.00000
    134      -9.4665      1.00000
    135      -9.4440      1.00000
    136      -9.3515      1.00000
    137      -9.3213      1.00000
    138      -9.3033      1.00000
    139      -9.2486      1.00000
    140      -9.1976      1.00000
    141      -9.0884      1.00000
    142      -9.0248      1.00000
    143      -8.9893      1.00000
    144      -8.9695      1.00000
    145      -8.9585      1.00000
    146      -8.9212      1.00000
    147      -8.8547      1.00000
    148      -8.8118      1.00000
    149      -8.7888      1.00000
    150      -8.7460      1.00000
    151      -8.7230      1.00000
    152      -8.6833      1.00000
    153      -8.6035      1.00000
    154      -8.5771      1.00000
    155      -8.5432      1.00000
    156      -8.5342      1.00000
    157      -8.5124      1.00000
    158      -8.3782      1.00000
    159      -8.3433      1.00000
    160      -8.3042      1.00000
    161      -8.2343      1.00000
    162      -8.1655      1.00000
    163      -8.1305      1.00000
    164      -8.0656      1.00000
    165      -7.7947      1.00000
    166      -7.7764      1.00000
    167      -7.7472      1.00000
    168      -7.7199      1.00000
    169      -7.7009      1.00000
    170      -7.6793      1.00000
    171      -7.6474      1.00000
    172      -7.6346      1.00000
    173      -7.5920      1.00000
    174      -7.5842      1.00000
    175      -7.5676      1.00000
    176      -7.5497      1.00000
    177      -7.5322      1.00000
    178      -7.5138      1.00000
    179      -7.4981      1.00000
    180      -7.4644      1.00000
    181      -7.4489      1.00000
    182      -7.3987      1.00000
    183      -7.0871      1.00000
    184      -7.0452      1.00000
    185      -7.0221      1.00000
    186      -6.9996      1.00000
    187      -6.9662      1.00000
    188      -6.9000      1.00000
    189      -6.6518      1.00000
    190      -6.6094      1.00000
    191      -6.5912      1.00000
    192      -6.5359      1.00000
    193      -6.5185      1.00000
    194      -6.4856      1.00000
    195      -6.3451      1.00000
    196      -6.1979      1.00000
    197      -6.1125      1.00000
    198      -6.0898      1.00000
    199      -6.0503      1.00000
    200      -6.0155      1.00000
    201      -5.9797      1.00000
    202      -5.9364      1.00000
    203      -5.9182      1.00000
    204      -5.8620      1.00000
    205      -5.8187      1.00000
    206      -5.7413      1.00000
    207      -5.7029      1.00000
    208      -5.6683      1.00000
    209      -5.6291      1.00000
    210      -5.6102      1.00000
    211      -5.5582      1.00000
    212      -5.5292      1.00000
    213      -5.4666      1.00000
    214      -5.4594      1.00000
    215      -5.4097      1.00000
    216      -5.3668      1.00000
    217      -5.3001      1.00000
    218      -5.2677      1.00000
    219      -5.2508      1.00000
    220      -5.2066      1.00000
    221      -5.1727      1.00000
    222      -5.1603      1.00000
    223      -5.1196      1.00000
    224      -5.0793      1.00000
    225      -5.0638      1.00000
    226      -5.0412      1.00000
    227      -5.0069      1.00000
    228      -4.9846      1.00000
    229      -4.9337      1.00000
    230      -4.9114      1.00000
    231      -4.8675      1.00000
    232      -4.8466      1.00000
    233      -4.8017      1.00000
    234      -4.7574      1.00000
    235      -4.7160      1.00000
    236      -4.6207      1.00000
    237      -4.5764      1.00000
    238      -4.5464      1.00000
    239      -4.4902      1.00000
    240      -4.4682      1.00000
    241      -4.4221      1.00000
    242      -4.3935      1.00000
    243      -4.3403      1.00000
    244      -4.3307      1.00000
    245      -4.2896      1.00000
    246      -4.2458      1.00000
    247      -4.2286      1.00000
    248      -4.1969      1.00000
    249      -4.1558      1.00000
    250      -4.1238      1.00000
    251      -4.0386      1.00000
    252      -3.9629      1.00000
    253      -3.8954      1.00000
    254      -3.8640      1.00000
    255      -3.7769      1.00000
    256      -3.7522      1.00000
    257      -3.7255      1.00000
    258      -3.6919      1.00000
    259      -3.6726      1.00000
    260      -3.6283      1.00000
    261      -3.5820      1.00000
    262      -3.5618      1.00000
    263      -3.5037      1.00000
    264      -3.4933      1.00000
    265      -3.4503      1.00000
    266      -3.3560      1.00000
    267      -3.3050      1.00000
    268      -3.2723      1.00000
    269      -3.2451      1.00000
    270      -3.1970      1.00000
    271      -3.0639      1.00000
    272      -3.0098      1.00000
    273      -2.9970      1.00000
    274      -2.9678      1.00000
    275      -2.9450      1.00000
    276      -2.9053      1.00000
    277      -2.8599      1.00000
    278      -2.8374      1.00000
    279      -2.8110      1.00000
    280      -2.7786      1.00000
    281      -2.7410      1.00000
    282      -2.7013      1.00000
    283      -2.5965      1.00000
    284      -2.5441      1.00000
    285      -2.5256      1.00000
    286      -2.4877      1.00000
    287      -2.4550      1.00000
    288      -1.9765      1.00000
    289      -1.8660      1.00000
    290      -1.7828      1.00000
    291      -1.7407      1.00000
    292      -1.6970      1.00000
    293      -1.6796      1.00000
    294      -1.6177      1.00000
    295      -1.3754      0.00000
    296      -0.0508      0.00000
    297       0.1660      0.00000
    298       0.1858      0.00000
    299       0.2296      0.00000
    300       0.2531      0.00000
    301       0.2898      0.00000
    302       0.3004      0.00000
    303       0.3188      0.00000
    304       0.3404      0.00000
    305       0.3875      0.00000
    306       0.4037      0.00000
    307       0.4283      0.00000
    308       0.4563      0.00000
    309       0.5436      0.00000
    310       0.5893      0.00000
    311       0.6537      0.00000
    312       0.6626      0.00000
    313       0.7041      0.00000
    314       0.7320      0.00000
    315       0.7796      0.00000
    316       0.7965      0.00000
    317       0.8267      0.00000
    318       0.8543      0.00000
    319       0.8911      0.00000
    320       0.9105      0.00000
    321       0.9246      0.00000
    322       0.9734      0.00000
    323       0.9825      0.00000
    324       1.0139      0.00000
    325       1.0645      0.00000
    326       1.0761      0.00000
    327       1.0946      0.00000
    328       1.1158      0.00000
    329       1.1257      0.00000
    330       1.1399      0.00000
    331       1.1582      0.00000
    332       1.2020      0.00000
    333       1.7351      0.00000
    334       1.7975      0.00000
    335       1.8324      0.00000
    336       1.8973      0.00000
    337       1.9427      0.00000
    338       1.9794      0.00000
    339       2.0257      0.00000
    340       2.0611      0.00000
    341       2.1694      0.00000
    342       2.2168      0.00000
    343       2.3056      0.00000
    344       2.4396      0.00000
    345       2.4696      0.00000
    346       2.5310      0.00000
    347       2.5709      0.00000
    348       2.6340      0.00000
    349       2.6710      0.00000
    350       2.7070      0.00000
    351       2.8637      0.00000
    352       2.9407      0.00000
    353       3.0052      0.00000
    354       3.0720      0.00000
    355       3.1598      0.00000
    356       3.2704      0.00000
    357       3.3759      0.00000
    358       3.4736      0.00000
    359       3.5715      0.00000
    360       3.6761      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1511      1.00000
      2     -51.8615      1.00000
      3     -51.8495      1.00000
      4     -51.7425      1.00000
      5     -51.7028      1.00000
      6     -51.6942      1.00000
      7     -51.6676      1.00000
      8     -51.6621      1.00000
      9     -51.5680      1.00000
     10     -51.5245      1.00000
     11     -51.5168      1.00000
     12     -51.5149      1.00000
     13     -51.4805      1.00000
     14     -51.4801      1.00000
     15     -51.4758      1.00000
     16     -51.4740      1.00000
     17     -51.4383      1.00000
     18     -51.4379      1.00000
     19     -46.9677      1.00000
     20     -46.9591      1.00000
     21     -46.9400      1.00000
     22     -46.9355      1.00000
     23     -46.9348      1.00000
     24     -46.8441      1.00000
     25     -46.7904      1.00000
     26     -46.7838      1.00000
     27     -46.7629      1.00000
     28     -46.7598      1.00000
     29     -46.7320      1.00000
     30     -46.7310      1.00000
     31     -46.7160      1.00000
     32     -46.6980      1.00000
     33     -46.6972      1.00000
     34     -46.6893      1.00000
     35     -46.6732      1.00000
     36     -46.6254      1.00000
     37     -24.6175      1.00000
     38     -24.4708      1.00000
     39     -24.4332      1.00000
     40     -24.4304      1.00000
     41     -24.3816      1.00000
     42     -24.3627      1.00000
     43     -24.3391      1.00000
     44     -24.3259      1.00000
     45     -24.3209      1.00000
     46     -24.3040      1.00000
     47     -24.2885      1.00000
     48     -24.2068      1.00000
     49     -22.7774      1.00000
     50     -22.7544      1.00000
     51     -22.7298      1.00000
     52     -22.6982      1.00000
     53     -22.6841      1.00000
     54     -22.6641      1.00000
     55     -22.6575      1.00000
     56     -22.6208      1.00000
     57     -22.6101      1.00000
     58     -22.5899      1.00000
     59     -22.5796      1.00000
     60     -22.5409      1.00000
     61     -22.2707      1.00000
     62     -22.0466      1.00000
     63     -22.0307      1.00000
     64     -22.0165      1.00000
     65     -22.0136      1.00000
     66     -22.0013      1.00000
     67     -21.9972      1.00000
     68     -21.9895      1.00000
     69     -21.9820      1.00000
     70     -21.9638      1.00000
     71     -21.9341      1.00000
     72     -21.8909      1.00000
     73     -19.0076      1.00000
     74     -18.3769      1.00000
     75     -18.3185      1.00000
     76     -18.3032      1.00000
     77     -18.2978      1.00000
     78     -18.2957      1.00000
     79     -18.2882      1.00000
     80     -16.0468      1.00000
     81     -15.9861      1.00000
     82     -15.9468      1.00000
     83     -15.9439      1.00000
     84     -15.9361      1.00000
     85     -15.9105      1.00000
     86     -15.8504      1.00000
     87     -15.7898      1.00000
     88     -15.7737      1.00000
     89     -15.7711      1.00000
     90     -15.7685      1.00000
     91     -15.7512      1.00000
     92     -13.4316      1.00000
     93     -13.0994      1.00000
     94     -13.0118      1.00000
     95     -12.9479      1.00000
     96     -12.9268      1.00000
     97     -12.9133      1.00000
     98     -12.8722      1.00000
     99     -12.8290      1.00000
    100     -12.7893      1.00000
    101     -12.7596      1.00000
    102     -12.7353      1.00000
    103     -12.7178      1.00000
    104     -12.7092      1.00000
    105     -11.9691      1.00000
    106     -11.8768      1.00000
    107     -11.8635      1.00000
    108     -11.8556      1.00000
    109     -11.8490      1.00000
    110     -11.8248      1.00000
    111     -11.2760      1.00000
    112     -11.1183      1.00000
    113     -11.0586      1.00000
    114     -11.0390      1.00000
    115     -11.0033      1.00000
    116     -10.8558      1.00000
    117     -10.4256      1.00000
    118     -10.3576      1.00000
    119     -10.3375      1.00000
    120     -10.3186      1.00000
    121     -10.2892      1.00000
    122     -10.2222      1.00000
    123     -10.1125      1.00000
    124     -10.0019      1.00000
    125      -9.9725      1.00000
    126      -9.9361      1.00000
    127      -9.9278      1.00000
    128      -9.8519      1.00000
    129      -9.7859      1.00000
    130      -9.7470      1.00000
    131      -9.6742      1.00000
    132      -9.6209      1.00000
    133      -9.5658      1.00000
    134      -9.5339      1.00000
    135      -9.4376      1.00000
    136      -9.3531      1.00000
    137      -9.3292      1.00000
    138      -9.2931      1.00000
    139      -9.2427      1.00000
    140      -9.2077      1.00000
    141      -9.0648      1.00000
    142      -9.0498      1.00000
    143      -8.9980      1.00000
    144      -8.9893      1.00000
    145      -8.9346      1.00000
    146      -8.9201      1.00000
    147      -8.8561      1.00000
    148      -8.7997      1.00000
    149      -8.7784      1.00000
    150      -8.7495      1.00000
    151      -8.7314      1.00000
    152      -8.6873      1.00000
    153      -8.6034      1.00000
    154      -8.5743      1.00000
    155      -8.5463      1.00000
    156      -8.5313      1.00000
    157      -8.4615      1.00000
    158      -8.4141      1.00000
    159      -8.4000      1.00000
    160      -8.2526      1.00000
    161      -8.2159      1.00000
    162      -8.1801      1.00000
    163      -8.1627      1.00000
    164      -8.0478      1.00000
    165      -7.8249      1.00000
    166      -7.7693      1.00000
    167      -7.7334      1.00000
    168      -7.7212      1.00000
    169      -7.7115      1.00000
    170      -7.6789      1.00000
    171      -7.6532      1.00000
    172      -7.6164      1.00000
    173      -7.5892      1.00000
    174      -7.5654      1.00000
    175      -7.5570      1.00000
    176      -7.5423      1.00000
    177      -7.5362      1.00000
    178      -7.5112      1.00000
    179      -7.4994      1.00000
    180      -7.4743      1.00000
    181      -7.4443      1.00000
    182      -7.4206      1.00000
    183      -7.0926      1.00000
    184      -7.0577      1.00000
    185      -7.0114      1.00000
    186      -6.9946      1.00000
    187      -6.9551      1.00000
    188      -6.9089      1.00000
    189      -6.6530      1.00000
    190      -6.6151      1.00000
    191      -6.5844      1.00000
    192      -6.5262      1.00000
    193      -6.5101      1.00000
    194      -6.5043      1.00000
    195      -6.3424      1.00000
    196      -6.1910      1.00000
    197      -6.1127      1.00000
    198      -6.0927      1.00000
    199      -6.0520      1.00000
    200      -6.0457      1.00000
    201      -5.9641      1.00000
    202      -5.9336      1.00000
    203      -5.9083      1.00000
    204      -5.8594      1.00000
    205      -5.8158      1.00000
    206      -5.7361      1.00000
    207      -5.7106      1.00000
    208      -5.6910      1.00000
    209      -5.6540      1.00000
    210      -5.6106      1.00000
    211      -5.5434      1.00000
    212      -5.5055      1.00000
    213      -5.4663      1.00000
    214      -5.4286      1.00000
    215      -5.3918      1.00000
    216      -5.3712      1.00000
    217      -5.3267      1.00000
    218      -5.2629      1.00000
    219      -5.2406      1.00000
    220      -5.2295      1.00000
    221      -5.2020      1.00000
    222      -5.1454      1.00000
    223      -5.1139      1.00000
    224      -5.0974      1.00000
    225      -5.0589      1.00000
    226      -5.0458      1.00000
    227      -5.0042      1.00000
    228      -4.9720      1.00000
    229      -4.9288      1.00000
    230      -4.8911      1.00000
    231      -4.8738      1.00000
    232      -4.8542      1.00000
    233      -4.8032      1.00000
    234      -4.7670      1.00000
    235      -4.7235      1.00000
    236      -4.6113      1.00000
    237      -4.5738      1.00000
    238      -4.5437      1.00000
    239      -4.4950      1.00000
    240      -4.4658      1.00000
    241      -4.4372      1.00000
    242      -4.3990      1.00000
    243      -4.3285      1.00000
    244      -4.3116      1.00000
    245      -4.2854      1.00000
    246      -4.2535      1.00000
    247      -4.2243      1.00000
    248      -4.1984      1.00000
    249      -4.1612      1.00000
    250      -4.1165      1.00000
    251      -4.0080      1.00000
    252      -3.9969      1.00000
    253      -3.9146      1.00000
    254      -3.8584      1.00000
    255      -3.7869      1.00000
    256      -3.7418      1.00000
    257      -3.7207      1.00000
    258      -3.6937      1.00000
    259      -3.6660      1.00000
    260      -3.6243      1.00000
    261      -3.6080      1.00000
    262      -3.5656      1.00000
    263      -3.4964      1.00000
    264      -3.4839      1.00000
    265      -3.4540      1.00000
    266      -3.3387      1.00000
    267      -3.3160      1.00000
    268      -3.2641      1.00000
    269      -3.2511      1.00000
    270      -3.1917      1.00000
    271      -3.0632      1.00000
    272      -3.0254      1.00000
    273      -2.9869      1.00000
    274      -2.9634      1.00000
    275      -2.9426      1.00000
    276      -2.9064      1.00000
    277      -2.8720      1.00000
    278      -2.8405      1.00000
    279      -2.7999      1.00000
    280      -2.7750      1.00000
    281      -2.7410      1.00000
    282      -2.7088      1.00000
    283      -2.5955      1.00000
    284      -2.5428      1.00000
    285      -2.5309      1.00000
    286      -2.4915      1.00000
    287      -2.4476      1.00000
    288      -1.9754      1.00000
    289      -1.8636      1.00000
    290      -1.7822      1.00000
    291      -1.7491      1.00000
    292      -1.6957      1.00000
    293      -1.6674      1.00000
    294      -1.6255      1.00000
    295      -1.3753      0.00000
    296      -0.0516      0.00000
    297       0.1620      0.00000
    298       0.1851      0.00000
    299       0.2229      0.00000
    300       0.2457      0.00000
    301       0.2815      0.00000
    302       0.3020      0.00000
    303       0.3209      0.00000
    304       0.3533      0.00000
    305       0.3930      0.00000
    306       0.4172      0.00000
    307       0.4367      0.00000
    308       0.4474      0.00000
    309       0.5728      0.00000
    310       0.5799      0.00000
    311       0.6116      0.00000
    312       0.6485      0.00000
    313       0.7162      0.00000
    314       0.7693      0.00000
    315       0.7803      0.00000
    316       0.7926      0.00000
    317       0.8237      0.00000
    318       0.8568      0.00000
    319       0.8779      0.00000
    320       0.9027      0.00000
    321       0.9219      0.00000
    322       0.9743      0.00000
    323       0.9893      0.00000
    324       1.0179      0.00000
    325       1.0621      0.00000
    326       1.0757      0.00000
    327       1.0912      0.00000
    328       1.1094      0.00000
    329       1.1249      0.00000
    330       1.1412      0.00000
    331       1.1608      0.00000
    332       1.2061      0.00000
    333       1.7381      0.00000
    334       1.7880      0.00000
    335       1.8241      0.00000
    336       1.8688      0.00000
    337       1.9757      0.00000
    338       2.0056      0.00000
    339       2.0406      0.00000
    340       2.0829      0.00000
    341       2.1234      0.00000
    342       2.2103      0.00000
    343       2.3278      0.00000
    344       2.4138      0.00000
    345       2.4868      0.00000
    346       2.5194      0.00000
    347       2.5790      0.00000
    348       2.6543      0.00000
    349       2.6655      0.00000
    350       2.7060      0.00000
    351       2.7855      0.00000
    352       2.9429      0.00000
    353       3.0064      0.00000
    354       3.0892      0.00000
    355       3.1334      0.00000
    356       3.1982      0.00000
    357       3.5180      0.00000
    358       3.5622      0.00000
    359       3.5863      0.00000
    360       3.6726      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.1511      1.00000
      2     -51.8615      1.00000
      3     -51.8495      1.00000
      4     -51.7425      1.00000
      5     -51.7028      1.00000
      6     -51.6942      1.00000
      7     -51.6676      1.00000
      8     -51.6621      1.00000
      9     -51.5680      1.00000
     10     -51.5245      1.00000
     11     -51.5168      1.00000
     12     -51.5149      1.00000
     13     -51.4805      1.00000
     14     -51.4801      1.00000
     15     -51.4758      1.00000
     16     -51.4740      1.00000
     17     -51.4383      1.00000
     18     -51.4379      1.00000
     19     -46.9677      1.00000
     20     -46.9591      1.00000
     21     -46.9400      1.00000
     22     -46.9355      1.00000
     23     -46.9348      1.00000
     24     -46.8441      1.00000
     25     -46.7904      1.00000
     26     -46.7838      1.00000
     27     -46.7629      1.00000
     28     -46.7598      1.00000
     29     -46.7320      1.00000
     30     -46.7310      1.00000
     31     -46.7160      1.00000
     32     -46.6980      1.00000
     33     -46.6972      1.00000
     34     -46.6893      1.00000
     35     -46.6732      1.00000
     36     -46.6254      1.00000
     37     -24.6175      1.00000
     38     -24.4708      1.00000
     39     -24.4340      1.00000
     40     -24.4296      1.00000
     41     -24.3815      1.00000
     42     -24.3626      1.00000
     43     -24.3394      1.00000
     44     -24.3259      1.00000
     45     -24.3209      1.00000
     46     -24.3042      1.00000
     47     -24.2883      1.00000
     48     -24.2068      1.00000
     49     -22.7778      1.00000
     50     -22.7551      1.00000
     51     -22.7305      1.00000
     52     -22.6939      1.00000
     53     -22.6833      1.00000
     54     -22.6682      1.00000
     55     -22.6525      1.00000
     56     -22.6224      1.00000
     57     -22.6142      1.00000
     58     -22.5920      1.00000
     59     -22.5786      1.00000
     60     -22.5384      1.00000
     61     -22.2707      1.00000
     62     -22.0465      1.00000
     63     -22.0311      1.00000
     64     -22.0168      1.00000
     65     -22.0133      1.00000
     66     -22.0010      1.00000
     67     -21.9973      1.00000
     68     -21.9894      1.00000
     69     -21.9819      1.00000
     70     -21.9639      1.00000
     71     -21.9341      1.00000
     72     -21.8909      1.00000
     73     -19.0076      1.00000
     74     -18.3779      1.00000
     75     -18.3185      1.00000
     76     -18.3058      1.00000
     77     -18.2984      1.00000
     78     -18.2931      1.00000
     79     -18.2864      1.00000
     80     -16.0551      1.00000
     81     -15.9879      1.00000
     82     -15.9546      1.00000
     83     -15.9400      1.00000
     84     -15.9225      1.00000
     85     -15.9120      1.00000
     86     -15.8484      1.00000
     87     -15.7878      1.00000
     88     -15.7756      1.00000
     89     -15.7710      1.00000
     90     -15.7683      1.00000
     91     -15.7507      1.00000
     92     -13.4316      1.00000
     93     -13.1231      1.00000
     94     -13.0446      1.00000
     95     -12.9935      1.00000
     96     -12.9219      1.00000
     97     -12.8713      1.00000
     98     -12.8351      1.00000
     99     -12.8128      1.00000
    100     -12.7620      1.00000
    101     -12.7502      1.00000
    102     -12.7412      1.00000
    103     -12.7319      1.00000
    104     -12.7049      1.00000
    105     -11.9680      1.00000
    106     -11.8769      1.00000
    107     -11.8627      1.00000
    108     -11.8601      1.00000
    109     -11.8401      1.00000
    110     -11.8217      1.00000
    111     -11.3305      1.00000
    112     -11.2252      1.00000
    113     -11.0744      1.00000
    114     -10.9992      1.00000
    115     -10.9154      1.00000
    116     -10.8635      1.00000
    117     -10.4291      1.00000
    118     -10.3841      1.00000
    119     -10.3275      1.00000
    120     -10.2611      1.00000
    121     -10.2204      1.00000
    122     -10.1597      1.00000
    123     -10.1018      1.00000
    124     -10.0246      1.00000
    125      -9.9960      1.00000
    126      -9.9642      1.00000
    127      -9.9405      1.00000
    128      -9.8499      1.00000
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    357       3.3361      0.00000
    358       3.5231      0.00000
    359       3.5801      0.00000
    360       3.6288      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7109      1.00000
      2     -51.6990      1.00000
      3     -51.6764      1.00000
      4     -51.6749      1.00000
      5     -51.6729      1.00000
      6     -51.5740      1.00000
      7     -51.5263      1.00000
      8     -51.5091      1.00000
      9     -51.4909      1.00000
     10     -51.4878      1.00000
     11     -51.4873      1.00000
     12     -51.4687      1.00000
     13     -51.4598      1.00000
     14     -51.4483      1.00000
     15     -51.4379      1.00000
     16     -51.4357      1.00000
     17     -51.3840      1.00000
     18     -51.3549      1.00000
     19     -49.7628      1.00000
     20     -48.7852      1.00000
     21     -48.6675      1.00000
     22     -47.0107      1.00000
     23     -46.9662      1.00000
     24     -46.9628      1.00000
     25     -46.9320      1.00000
     26     -46.9281      1.00000
     27     -46.8628      1.00000
     28     -46.7996      1.00000
     29     -46.7947      1.00000
     30     -46.7941      1.00000
     31     -46.7715      1.00000
     32     -46.7512      1.00000
     33     -46.7412      1.00000
     34     -46.7267      1.00000
     35     -46.7076      1.00000
     36     -46.6910      1.00000
     37     -24.6263      1.00000
     38     -24.4689      1.00000
     39     -24.4355      1.00000
     40     -24.4303      1.00000
     41     -24.3819      1.00000
     42     -24.3750      1.00000
     43     -24.3443      1.00000
     44     -24.3296      1.00000
     45     -24.3242      1.00000
     46     -24.3108      1.00000
     47     -24.3012      1.00000
     48     -24.2244      1.00000
     49     -22.7808      1.00000
     50     -22.7701      1.00000
     51     -22.7292      1.00000
     52     -22.6998      1.00000
     53     -22.6920      1.00000
     54     -22.6706      1.00000
     55     -22.6546      1.00000
     56     -22.6253      1.00000
     57     -22.6008      1.00000
     58     -22.5924      1.00000
     59     -22.5865      1.00000
     60     -22.5548      1.00000
     61     -22.2866      1.00000
     62     -22.0347      1.00000
     63     -22.0306      1.00000
     64     -22.0231      1.00000
     65     -22.0187      1.00000
     66     -22.0111      1.00000
     67     -22.0083      1.00000
     68     -21.9927      1.00000
     69     -21.9869      1.00000
     70     -21.9705      1.00000
     71     -21.9634      1.00000
     72     -21.8948      1.00000
     73     -18.6751      1.00000
     74     -18.3781      1.00000
     75     -18.3170      1.00000
     76     -18.3107      1.00000
     77     -18.3001      1.00000
     78     -18.2961      1.00000
     79     -18.2898      1.00000
     80     -16.0482      1.00000
     81     -15.9815      1.00000
     82     -15.9748      1.00000
     83     -15.9451      1.00000
     84     -15.9286      1.00000
     85     -15.9100      1.00000
     86     -15.8513      1.00000
     87     -15.7885      1.00000
     88     -15.7814      1.00000
     89     -15.7770      1.00000
     90     -15.7654      1.00000
     91     -15.7595      1.00000
     92     -13.4345      1.00000
     93     -13.0884      1.00000
     94     -13.0202      1.00000
     95     -12.9968      1.00000
     96     -12.9406      1.00000
     97     -12.8840      1.00000
     98     -12.8505      1.00000
     99     -12.8363      1.00000
    100     -12.7947      1.00000
    101     -12.7673      1.00000
    102     -12.7361      1.00000
    103     -12.7320      1.00000
    104     -12.7107      1.00000
    105     -11.9694      1.00000
    106     -11.8796      1.00000
    107     -11.8673      1.00000
    108     -11.8557      1.00000
    109     -11.8468      1.00000
    110     -11.8330      1.00000
    111     -11.2320      1.00000
    112     -11.1755      1.00000
    113     -11.1067      1.00000
    114     -11.0551      1.00000
    115     -10.9358      1.00000
    116     -10.8892      1.00000
    117     -10.4222      1.00000
    118     -10.3869      1.00000
    119     -10.3575      1.00000
    120     -10.3310      1.00000
    121     -10.2607      1.00000
    122     -10.1694      1.00000
    123     -10.1434      1.00000
    124     -10.0282      1.00000
    125      -9.9758      1.00000
    126      -9.9246      1.00000
    127      -9.8992      1.00000
    128      -9.8644      1.00000
    129      -9.8360      1.00000
    130      -9.7122      1.00000
    131      -9.6960      1.00000
    132      -9.6666      1.00000
    133      -9.6196      1.00000
    134      -9.4789      1.00000
    135      -9.4596      1.00000
    136      -9.3332      1.00000
    137      -9.3131      1.00000
    138      -9.2964      1.00000
    139      -9.2707      1.00000
    140      -9.2403      1.00000
    141      -9.0939      1.00000
    142      -9.0115      1.00000
    143      -8.9920      1.00000
    144      -8.9782      1.00000
    145      -8.9660      1.00000
    146      -8.9454      1.00000
    147      -8.8594      1.00000
    148      -8.8164      1.00000
    149      -8.7846      1.00000
    150      -8.7483      1.00000
    151      -8.7262      1.00000
    152      -8.6743      1.00000
    153      -8.6011      1.00000
    154      -8.5748      1.00000
    155      -8.5469      1.00000
    156      -8.5384      1.00000
    157      -8.5234      1.00000
    158      -8.3852      1.00000
    159      -8.3404      1.00000
    160      -8.3243      1.00000
    161      -8.2397      1.00000
    162      -8.1721      1.00000
    163      -8.1242      1.00000
    164      -8.0876      1.00000
    165      -7.8016      1.00000
    166      -7.7832      1.00000
    167      -7.7476      1.00000
    168      -7.7191      1.00000
    169      -7.7058      1.00000
    170      -7.6831      1.00000
    171      -7.6621      1.00000
    172      -7.6285      1.00000
    173      -7.6149      1.00000
    174      -7.5770      1.00000
    175      -7.5652      1.00000
    176      -7.5590      1.00000
    177      -7.5370      1.00000
    178      -7.5156      1.00000
    179      -7.4943      1.00000
    180      -7.4699      1.00000
    181      -7.4629      1.00000
    182      -7.4072      1.00000
    183      -7.1004      1.00000
    184      -7.0405      1.00000
    185      -7.0157      1.00000
    186      -7.0001      1.00000
    187      -6.9672      1.00000
    188      -6.9007      1.00000
    189      -6.6444      1.00000
    190      -6.6134      1.00000
    191      -6.5948      1.00000
    192      -6.5324      1.00000
    193      -6.5167      1.00000
    194      -6.4861      1.00000
    195      -6.1955      1.00000
    196      -6.1724      1.00000
    197      -6.1114      1.00000
    198      -6.0872      1.00000
    199      -6.0721      1.00000
    200      -6.0237      1.00000
    201      -5.9444      1.00000
    202      -5.9045      1.00000
    203      -5.8626      1.00000
    204      -5.8068      1.00000
    205      -5.7490      1.00000
    206      -5.7244      1.00000
    207      -5.6848      1.00000
    208      -5.6657      1.00000
    209      -5.6151      1.00000
    210      -5.5483      1.00000
    211      -5.5182      1.00000
    212      -5.5097      1.00000
    213      -5.4888      1.00000
    214      -5.4096      1.00000
    215      -5.3449      1.00000
    216      -5.2787      1.00000
    217      -5.2605      1.00000
    218      -5.2359      1.00000
    219      -5.2065      1.00000
    220      -5.1888      1.00000
    221      -5.1682      1.00000
    222      -5.1550      1.00000
    223      -5.1071      1.00000
    224      -5.0915      1.00000
    225      -5.0385      1.00000
    226      -5.0072      1.00000
    227      -4.9830      1.00000
    228      -4.9465      1.00000
    229      -4.9149      1.00000
    230      -4.8734      1.00000
    231      -4.8563      1.00000
    232      -4.8246      1.00000
    233      -4.7780      1.00000
    234      -4.7424      1.00000
    235      -4.7305      1.00000
    236      -4.6294      1.00000
    237      -4.5579      1.00000
    238      -4.5282      1.00000
    239      -4.4913      1.00000
    240      -4.4582      1.00000
    241      -4.4015      1.00000
    242      -4.3822      1.00000
    243      -4.3377      1.00000
    244      -4.3250      1.00000
    245      -4.2808      1.00000
    246      -4.2563      1.00000
    247      -4.1887      1.00000
    248      -4.1696      1.00000
    249      -4.1083      1.00000
    250      -4.0583      1.00000
    251      -3.9909      1.00000
    252      -3.9290      1.00000
    253      -3.8912      1.00000
    254      -3.8228      1.00000
    255      -3.7886      1.00000
    256      -3.7425      1.00000
    257      -3.7114      1.00000
    258      -3.6878      1.00000
    259      -3.6450      1.00000
    260      -3.6089      1.00000
    261      -3.5980      1.00000
    262      -3.5753      1.00000
    263      -3.5277      1.00000
    264      -3.5102      1.00000
    265      -3.4730      1.00000
    266      -3.4081      1.00000
    267      -3.3727      1.00000
    268      -3.3233      1.00000
    269      -3.2859      1.00000
    270      -3.2383      1.00000
    271      -3.2298      1.00000
    272      -3.1757      1.00000
    273      -3.0382      1.00000
    274      -2.9845      1.00000
    275      -2.9701      1.00000
    276      -2.9454      1.00000
    277      -2.8952      1.00000
    278      -2.8650      1.00000
    279      -2.8526      1.00000
    280      -2.8274      1.00000
    281      -2.7876      1.00000
    282      -2.7671      1.00000
    283      -2.7323      1.00000
    284      -2.6919      1.00000
    285      -2.5868      1.00000
    286      -2.5582      1.00000
    287      -2.5129      1.00000
    288      -2.4987      1.00000
    289      -2.4475      1.00000
    290      -2.3893      1.00000
    291      -1.7972      1.00000
    292      -1.7544      1.00000
    293      -1.6905      1.00000
    294      -1.6489      1.00000
    295      -1.6020      1.00000
    296      -1.5055      1.00000
    297      -0.5610      0.00000
    298      -0.0804      0.00000
    299       0.0361      0.00000
    300       0.1663      0.00000
    301       0.2017      0.00000
    302       0.2247      0.00000
    303       0.2528      0.00000
    304       0.2843      0.00000
    305       0.3155      0.00000
    306       0.3269      0.00000
    307       0.3523      0.00000
    308       0.3686      0.00000
    309       0.4271      0.00000
    310       0.4521      0.00000
    311       0.4878      0.00000
    312       0.5684      0.00000
    313       0.6056      0.00000
    314       0.6344      0.00000
    315       0.7005      0.00000
    316       0.7246      0.00000
    317       0.7512      0.00000
    318       0.7719      0.00000
    319       0.8317      0.00000
    320       0.8435      0.00000
    321       0.8730      0.00000
    322       0.8967      0.00000
    323       0.9521      0.00000
    324       0.9621      0.00000
    325       0.9994      0.00000
    326       1.0107      0.00000
    327       1.0385      0.00000
    328       1.0712      0.00000
    329       1.0835      0.00000
    330       1.1179      0.00000
    331       1.1294      0.00000
    332       1.1759      0.00000
    333       1.4985      0.00000
    334       1.7019      0.00000
    335       1.7839      0.00000
    336       1.8490      0.00000
    337       1.8941      0.00000
    338       1.9075      0.00000
    339       1.9768      0.00000
    340       2.0154      0.00000
    341       2.1165      0.00000
    342       2.1407      0.00000
    343       2.2082      0.00000
    344       2.3424      0.00000
    345       2.4075      0.00000
    346       2.4716      0.00000
    347       2.4987      0.00000
    348       2.5577      0.00000
    349       2.6255      0.00000
    350       2.6519      0.00000
    351       2.7815      0.00000
    352       2.8978      0.00000
    353       2.9612      0.00000
    354       3.0433      0.00000
    355       3.1395      0.00000
    356       3.2509      0.00000
    357       3.3239      0.00000
    358       3.4201      0.00000
    359       3.5807      0.00000
    360       3.6241      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7109      1.00000
      2     -51.6990      1.00000
      3     -51.6764      1.00000
      4     -51.6749      1.00000
      5     -51.6729      1.00000
      6     -51.5740      1.00000
      7     -51.5263      1.00000
      8     -51.5091      1.00000
      9     -51.4909      1.00000
     10     -51.4878      1.00000
     11     -51.4873      1.00000
     12     -51.4687      1.00000
     13     -51.4598      1.00000
     14     -51.4483      1.00000
     15     -51.4379      1.00000
     16     -51.4357      1.00000
     17     -51.3840      1.00000
     18     -51.3549      1.00000
     19     -49.7628      1.00000
     20     -48.7852      1.00000
     21     -48.6675      1.00000
     22     -47.0108      1.00000
     23     -46.9662      1.00000
     24     -46.9628      1.00000
     25     -46.9320      1.00000
     26     -46.9281      1.00000
     27     -46.8628      1.00000
     28     -46.7996      1.00000
     29     -46.7947      1.00000
     30     -46.7941      1.00000
     31     -46.7715      1.00000
     32     -46.7512      1.00000
     33     -46.7412      1.00000
     34     -46.7267      1.00000
     35     -46.7076      1.00000
     36     -46.6910      1.00000
     37     -24.6263      1.00000
     38     -24.4690      1.00000
     39     -24.4345      1.00000
     40     -24.4313      1.00000
     41     -24.3817      1.00000
     42     -24.3753      1.00000
     43     -24.3440      1.00000
     44     -24.3285      1.00000
     45     -24.3256      1.00000
     46     -24.3107      1.00000
     47     -24.3011      1.00000
     48     -24.2244      1.00000
     49     -22.7808      1.00000
     50     -22.7699      1.00000
     51     -22.7303      1.00000
     52     -22.7002      1.00000
     53     -22.6902      1.00000
     54     -22.6690      1.00000
     55     -22.6572      1.00000
     56     -22.6195      1.00000
     57     -22.6101      1.00000
     58     -22.5915      1.00000
     59     -22.5834      1.00000
     60     -22.5546      1.00000
     61     -22.2866      1.00000
     62     -22.0349      1.00000
     63     -22.0309      1.00000
     64     -22.0235      1.00000
     65     -22.0166      1.00000
     66     -22.0127      1.00000
     67     -22.0070      1.00000
     68     -21.9949      1.00000
     69     -21.9852      1.00000
     70     -21.9714      1.00000
     71     -21.9629      1.00000
     72     -21.8948      1.00000
     73     -18.6751      1.00000
     74     -18.3783      1.00000
     75     -18.3196      1.00000
     76     -18.3050      1.00000
     77     -18.3002      1.00000
     78     -18.2980      1.00000
     79     -18.2908      1.00000
     80     -16.0507      1.00000
     81     -15.9888      1.00000
     82     -15.9506      1.00000
     83     -15.9472      1.00000
     84     -15.9394      1.00000
     85     -15.9117      1.00000
     86     -15.8514      1.00000
     87     -15.7922      1.00000
     88     -15.7764      1.00000
     89     -15.7726      1.00000
     90     -15.7708      1.00000
     91     -15.7595      1.00000
     92     -13.4345      1.00000
     93     -13.1043      1.00000
     94     -13.0136      1.00000
     95     -12.9555      1.00000
     96     -12.9322      1.00000
     97     -12.9160      1.00000
     98     -12.8729      1.00000
     99     -12.8326      1.00000
    100     -12.7922      1.00000
    101     -12.7631      1.00000
    102     -12.7419      1.00000
    103     -12.7212      1.00000
    104     -12.7119      1.00000
    105     -11.9694      1.00000
    106     -11.8805      1.00000
    107     -11.8642      1.00000
    108     -11.8563      1.00000
    109     -11.8528      1.00000
    110     -11.8275      1.00000
    111     -11.2830      1.00000
    112     -11.1181      1.00000
    113     -11.0607      1.00000
    114     -11.0535      1.00000
    115     -11.0076      1.00000
    116     -10.8706      1.00000
    117     -10.4313      1.00000
    118     -10.3611      1.00000
    119     -10.3409      1.00000
    120     -10.3218      1.00000
    121     -10.2913      1.00000
    122     -10.2277      1.00000
    123     -10.1201      1.00000
    124      -9.9981      1.00000
    125      -9.9660      1.00000
    126      -9.9489      1.00000
    127      -9.9414      1.00000
    128      -9.8547      1.00000
    129      -9.7849      1.00000
    130      -9.7553      1.00000
    131      -9.6859      1.00000
    132      -9.6255      1.00000
    133      -9.5841      1.00000
    134      -9.5402      1.00000
    135      -9.4499      1.00000
    136      -9.3288      1.00000
    137      -9.3191      1.00000
    138      -9.3056      1.00000
    139      -9.2684      1.00000
    140      -9.2411      1.00000
    141      -9.0687      1.00000
    142      -9.0391      1.00000
    143      -9.0055      1.00000
    144      -8.9948      1.00000
    145      -8.9489      1.00000
    146      -8.9319      1.00000
    147      -8.8609      1.00000
    148      -8.8046      1.00000
    149      -8.7777      1.00000
    150      -8.7421      1.00000
    151      -8.7371      1.00000
    152      -8.6825      1.00000
    153      -8.6058      1.00000
    154      -8.5722      1.00000
    155      -8.5503      1.00000
    156      -8.5378      1.00000
    157      -8.4572      1.00000
    158      -8.4261      1.00000
    159      -8.4088      1.00000
    160      -8.2672      1.00000
    161      -8.2155      1.00000
    162      -8.1932      1.00000
    163      -8.1600      1.00000
    164      -8.0620      1.00000
    165      -7.8353      1.00000
    166      -7.7705      1.00000
    167      -7.7372      1.00000
    168      -7.7251      1.00000
    169      -7.7124      1.00000
    170      -7.6865      1.00000
    171      -7.6584      1.00000
    172      -7.6331      1.00000
    173      -7.5771      1.00000
    174      -7.5655      1.00000
    175      -7.5590      1.00000
    176      -7.5454      1.00000
    177      -7.5354      1.00000
    178      -7.5248      1.00000
    179      -7.4979      1.00000
    180      -7.4848      1.00000
    181      -7.4573      1.00000
    182      -7.4275      1.00000
    183      -7.1089      1.00000
    184      -7.0435      1.00000
    185      -7.0146      1.00000
    186      -6.9931      1.00000
    187      -6.9547      1.00000
    188      -6.9104      1.00000
    189      -6.6437      1.00000
    190      -6.6184      1.00000
    191      -6.5912      1.00000
    192      -6.5241      1.00000
    193      -6.5068      1.00000
    194      -6.5035      1.00000
    195      -6.1878      1.00000
    196      -6.1701      1.00000
    197      -6.1158      1.00000
    198      -6.1025      1.00000
    199      -6.0574      1.00000
    200      -6.0273      1.00000
    201      -5.9417      1.00000
    202      -5.9170      1.00000
    203      -5.8659      1.00000
    204      -5.7941      1.00000
    205      -5.7648      1.00000
    206      -5.7099      1.00000
    207      -5.6858      1.00000
    208      -5.6587      1.00000
    209      -5.6393      1.00000
    210      -5.5981      1.00000
    211      -5.5010      1.00000
    212      -5.4556      1.00000
    213      -5.4365      1.00000
    214      -5.4096      1.00000
    215      -5.3674      1.00000
    216      -5.2911      1.00000
    217      -5.2517      1.00000
    218      -5.2375      1.00000
    219      -5.2303      1.00000
    220      -5.2050      1.00000
    221      -5.1784      1.00000
    222      -5.1431      1.00000
    223      -5.1239      1.00000
    224      -5.0727      1.00000
    225      -5.0476      1.00000
    226      -5.0061      1.00000
    227      -4.9733      1.00000
    228      -4.9463      1.00000
    229      -4.9145      1.00000
    230      -4.8684      1.00000
    231      -4.8543      1.00000
    232      -4.8276      1.00000
    233      -4.7704      1.00000
    234      -4.7533      1.00000
    235      -4.7355      1.00000
    236      -4.6212      1.00000
    237      -4.5687      1.00000
    238      -4.5197      1.00000
    239      -4.4853      1.00000
    240      -4.4565      1.00000
    241      -4.4189      1.00000
    242      -4.3726      1.00000
    243      -4.3405      1.00000
    244      -4.2981      1.00000
    245      -4.2821      1.00000
    246      -4.2617      1.00000
    247      -4.2155      1.00000
    248      -4.1453      1.00000
    249      -4.0969      1.00000
    250      -4.0496      1.00000
    251      -4.0104      1.00000
    252      -3.9413      1.00000
    253      -3.8823      1.00000
    254      -3.8222      1.00000
    255      -3.7862      1.00000
    256      -3.7504      1.00000
    257      -3.7276      1.00000
    258      -3.6894      1.00000
    259      -3.6469      1.00000
    260      -3.6093      1.00000
    261      -3.5962      1.00000
    262      -3.5659      1.00000
    263      -3.5413      1.00000
    264      -3.5104      1.00000
    265      -3.4657      1.00000
    266      -3.4115      1.00000
    267      -3.3613      1.00000
    268      -3.3310      1.00000
    269      -3.2839      1.00000
    270      -3.2329      1.00000
    271      -3.2197      1.00000
    272      -3.1730      1.00000
    273      -3.0322      1.00000
    274      -2.9897      1.00000
    275      -2.9675      1.00000
    276      -2.9451      1.00000
    277      -2.9046      1.00000
    278      -2.8693      1.00000
    279      -2.8634      1.00000
    280      -2.8121      1.00000
    281      -2.7937      1.00000
    282      -2.7533      1.00000
    283      -2.7381      1.00000
    284      -2.6988      1.00000
    285      -2.5844      1.00000
    286      -2.5674      1.00000
    287      -2.5061      1.00000
    288      -2.4857      1.00000
    289      -2.4597      1.00000
    290      -2.3883      1.00000
    291      -1.7959      1.00000
    292      -1.7577      1.00000
    293      -1.6885      1.00000
    294      -1.6437      1.00000
    295      -1.6033      1.00000
    296      -1.5084      1.00000
    297      -0.5611      0.00000
    298      -0.0813      0.00000
    299       0.0381      0.00000
    300       0.1664      0.00000
    301       0.1970      0.00000
    302       0.2238      0.00000
    303       0.2337      0.00000
    304       0.2913      0.00000
    305       0.3076      0.00000
    306       0.3258      0.00000
    307       0.3662      0.00000
    308       0.3879      0.00000
    309       0.4330      0.00000
    310       0.4419      0.00000
    311       0.5126      0.00000
    312       0.5368      0.00000
    313       0.6068      0.00000
    314       0.6292      0.00000
    315       0.6944      0.00000
    316       0.7345      0.00000
    317       0.7621      0.00000
    318       0.7876      0.00000
    319       0.8106      0.00000
    320       0.8468      0.00000
    321       0.8726      0.00000
    322       0.8951      0.00000
    323       0.9527      0.00000
    324       0.9592      0.00000
    325       1.0001      0.00000
    326       1.0140      0.00000
    327       1.0366      0.00000
    328       1.0676      0.00000
    329       1.0792      0.00000
    330       1.1161      0.00000
    331       1.1343      0.00000
    332       1.1761      0.00000
    333       1.5005      0.00000
    334       1.7066      0.00000
    335       1.7743      0.00000
    336       1.8196      0.00000
    337       1.9057      0.00000
    338       1.9390      0.00000
    339       1.9680      0.00000
    340       2.0600      0.00000
    341       2.0958      0.00000
    342       2.1512      0.00000
    343       2.1785      0.00000
    344       2.3440      0.00000
    345       2.3955      0.00000
    346       2.4738      0.00000
    347       2.5181      0.00000
    348       2.5623      0.00000
    349       2.6134      0.00000
    350       2.6469      0.00000
    351       2.7347      0.00000
    352       2.8798      0.00000
    353       3.0080      0.00000
    354       3.0397      0.00000
    355       3.1062      0.00000
    356       3.1900      0.00000
    357       3.4013      0.00000
    358       3.5306      0.00000
    359       3.5753      0.00000
    360       3.6779      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7109      1.00000
      2     -51.6990      1.00000
      3     -51.6764      1.00000
      4     -51.6749      1.00000
      5     -51.6729      1.00000
      6     -51.5740      1.00000
      7     -51.5263      1.00000
      8     -51.5091      1.00000
      9     -51.4909      1.00000
     10     -51.4878      1.00000
     11     -51.4873      1.00000
     12     -51.4687      1.00000
     13     -51.4598      1.00000
     14     -51.4483      1.00000
     15     -51.4379      1.00000
     16     -51.4357      1.00000
     17     -51.3840      1.00000
     18     -51.3549      1.00000
     19     -49.7628      1.00000
     20     -48.7852      1.00000
     21     -48.6675      1.00000
     22     -47.0107      1.00000
     23     -46.9662      1.00000
     24     -46.9628      1.00000
     25     -46.9320      1.00000
     26     -46.9281      1.00000
     27     -46.8628      1.00000
     28     -46.7996      1.00000
     29     -46.7947      1.00000
     30     -46.7941      1.00000
     31     -46.7715      1.00000
     32     -46.7512      1.00000
     33     -46.7412      1.00000
     34     -46.7267      1.00000
     35     -46.7076      1.00000
     36     -46.6910      1.00000
     37     -24.6263      1.00000
     38     -24.4690      1.00000
     39     -24.4350      1.00000
     40     -24.4308      1.00000
     41     -24.3815      1.00000
     42     -24.3753      1.00000
     43     -24.3444      1.00000
     44     -24.3284      1.00000
     45     -24.3256      1.00000
     46     -24.3106      1.00000
     47     -24.3012      1.00000
     48     -24.2244      1.00000
     49     -22.7814      1.00000
     50     -22.7703      1.00000
     51     -22.7308      1.00000
     52     -22.6980      1.00000
     53     -22.6860      1.00000
     54     -22.6678      1.00000
     55     -22.6617      1.00000
     56     -22.6217      1.00000
     57     -22.6107      1.00000
     58     -22.5947      1.00000
     59     -22.5817      1.00000
     60     -22.5520      1.00000
     61     -22.2866      1.00000
     62     -22.0351      1.00000
     63     -22.0298      1.00000
     64     -22.0253      1.00000
     65     -22.0166      1.00000
     66     -22.0116      1.00000
     67     -22.0077      1.00000
     68     -21.9939      1.00000
     69     -21.9860      1.00000
     70     -21.9711      1.00000
     71     -21.9631      1.00000
     72     -21.8948      1.00000
     73     -18.6751      1.00000
     74     -18.3795      1.00000
     75     -18.3199      1.00000
     76     -18.3073      1.00000
     77     -18.3002      1.00000
     78     -18.2945      1.00000
     79     -18.2903      1.00000
     80     -16.0591      1.00000
     81     -15.9915      1.00000
     82     -15.9552      1.00000
     83     -15.9449      1.00000
     84     -15.9259      1.00000
     85     -15.9138      1.00000
     86     -15.8495      1.00000
     87     -15.7899      1.00000
     88     -15.7781      1.00000
     89     -15.7725      1.00000
     90     -15.7714      1.00000
     91     -15.7588      1.00000
     92     -13.4345      1.00000
     93     -13.1278      1.00000
     94     -13.0491      1.00000
     95     -12.9962      1.00000
     96     -12.9254      1.00000
     97     -12.8773      1.00000
     98     -12.8379      1.00000
     99     -12.8117      1.00000
    100     -12.7674      1.00000
    101     -12.7589      1.00000
    102     -12.7502      1.00000
    103     -12.7284      1.00000
    104     -12.7085      1.00000
    105     -11.9687      1.00000
    106     -11.8803      1.00000
    107     -11.8649      1.00000
    108     -11.8609      1.00000
    109     -11.8429      1.00000
    110     -11.8237      1.00000
    111     -11.3362      1.00000
    112     -11.2276      1.00000
    113     -11.0849      1.00000
    114     -11.0049      1.00000
    115     -10.9140      1.00000
    116     -10.8833      1.00000
    117     -10.4331      1.00000
    118     -10.3919      1.00000
    119     -10.3341      1.00000
    120     -10.2434      1.00000
    121     -10.2211      1.00000
    122     -10.1751      1.00000
    123     -10.1156      1.00000
    124     -10.0267      1.00000
    125      -9.9925      1.00000
    126      -9.9718      1.00000
    127      -9.9360      1.00000
    128      -9.8670      1.00000
    129      -9.8348      1.00000
    130      -9.8086      1.00000
    131      -9.7339      1.00000
    132      -9.6393      1.00000
    133      -9.5402      1.00000
    134      -9.4763      1.00000
    135      -9.4282      1.00000
    136      -9.3604      1.00000
    137      -9.3303      1.00000
    138      -9.2875      1.00000
    139      -9.2704      1.00000
    140      -9.2365      1.00000
    141      -9.1272      1.00000
    142      -9.0404      1.00000
    143      -9.0022      1.00000
    144      -8.9698      1.00000
    145      -8.9506      1.00000
    146      -8.9172      1.00000
    147      -8.8693      1.00000
    148      -8.8042      1.00000
    149      -8.7625      1.00000
    150      -8.7483      1.00000
    151      -8.7166      1.00000
    152      -8.6830      1.00000
    153      -8.6156      1.00000
    154      -8.5823      1.00000
    155      -8.5747      1.00000
    156      -8.5226      1.00000
    157      -8.4288      1.00000
    158      -8.4004      1.00000
    159      -8.3922      1.00000
    160      -8.3527      1.00000
    161      -8.2256      1.00000
    162      -8.1689      1.00000
    163      -8.1360      1.00000
    164      -8.0517      1.00000
    165      -7.8294      1.00000
    166      -7.8017      1.00000
    167      -7.7343      1.00000
    168      -7.7190      1.00000
    169      -7.7052      1.00000
    170      -7.6916      1.00000
    171      -7.6692      1.00000
    172      -7.6535      1.00000
    173      -7.6217      1.00000
    174      -7.5728      1.00000
    175      -7.5592      1.00000
    176      -7.5471      1.00000
    177      -7.5354      1.00000
    178      -7.5157      1.00000
    179      -7.4711      1.00000
    180      -7.4577      1.00000
    181      -7.4244      1.00000
    182      -7.4149      1.00000
    183      -7.1217      1.00000
    184      -7.0762      1.00000
    185      -7.0262      1.00000
    186      -6.9651      1.00000
    187      -6.9334      1.00000
    188      -6.9141      1.00000
    189      -6.6506      1.00000
    190      -6.6175      1.00000
    191      -6.5879      1.00000
    192      -6.5396      1.00000
    193      -6.5058      1.00000
    194      -6.4890      1.00000
    195      -6.1976      1.00000
    196      -6.1778      1.00000
    197      -6.1215      1.00000
    198      -6.0926      1.00000
    199      -6.0564      1.00000
    200      -6.0157      1.00000
    201      -5.9421      1.00000
    202      -5.9240      1.00000
    203      -5.8652      1.00000
    204      -5.8025      1.00000
    205      -5.7464      1.00000
    206      -5.7128      1.00000
    207      -5.6944      1.00000
    208      -5.6769      1.00000
    209      -5.6431      1.00000
    210      -5.5730      1.00000
    211      -5.5283      1.00000
    212      -5.5173      1.00000
    213      -5.4516      1.00000
    214      -5.4065      1.00000
    215      -5.2975      1.00000
    216      -5.2925      1.00000
    217      -5.2519      1.00000
    218      -5.2268      1.00000
    219      -5.2209      1.00000
    220      -5.1878      1.00000
    221      -5.1770      1.00000
    222      -5.1390      1.00000
    223      -5.1012      1.00000
    224      -5.0804      1.00000
    225      -5.0552      1.00000
    226      -5.0088      1.00000
    227      -4.9814      1.00000
    228      -4.9488      1.00000
    229      -4.9095      1.00000
    230      -4.8683      1.00000
    231      -4.8559      1.00000
    232      -4.8213      1.00000
    233      -4.7747      1.00000
    234      -4.7495      1.00000
    235      -4.7358      1.00000
    236      -4.6204      1.00000
    237      -4.5870      1.00000
    238      -4.5093      1.00000
    239      -4.4860      1.00000
    240      -4.4514      1.00000
    241      -4.4215      1.00000
    242      -4.3775      1.00000
    243      -4.3387      1.00000
    244      -4.2979      1.00000
    245      -4.2820      1.00000
    246      -4.2655      1.00000
    247      -4.2090      1.00000
    248      -4.1654      1.00000
    249      -4.0832      1.00000
    250      -4.0737      1.00000
    251      -3.9986      1.00000
    252      -3.9383      1.00000
    253      -3.8789      1.00000
    254      -3.8240      1.00000
    255      -3.8002      1.00000
    256      -3.7334      1.00000
    257      -3.7061      1.00000
    258      -3.6907      1.00000
    259      -3.6346      1.00000
    260      -3.6227      1.00000
    261      -3.6139      1.00000
    262      -3.5613      1.00000
    263      -3.5334      1.00000
    264      -3.5191      1.00000
    265      -3.4735      1.00000
    266      -3.4133      1.00000
    267      -3.3632      1.00000
    268      -3.3264      1.00000
    269      -3.2803      1.00000
    270      -3.2332      1.00000
    271      -3.2220      1.00000
    272      -3.1791      1.00000
    273      -3.0338      1.00000
    274      -2.9911      1.00000
    275      -2.9704      1.00000
    276      -2.9353      1.00000
    277      -2.9113      1.00000
    278      -2.8700      1.00000
    279      -2.8453      1.00000
    280      -2.8173      1.00000
    281      -2.7966      1.00000
    282      -2.7792      1.00000
    283      -2.7163      1.00000
    284      -2.6824      1.00000
    285      -2.5872      1.00000
    286      -2.5763      1.00000
    287      -2.5087      1.00000
    288      -2.4898      1.00000
    289      -2.4569      1.00000
    290      -2.3896      1.00000
    291      -1.8305      1.00000
    292      -1.7198      1.00000
    293      -1.6845      1.00000
    294      -1.6452      1.00000
    295      -1.6056      1.00000
    296      -1.5054      1.00000
    297      -0.5618      0.00000
    298      -0.0762      0.00000
    299       0.0388      0.00000
    300       0.1543      0.00000
    301       0.2098      0.00000
    302       0.2264      0.00000
    303       0.2408      0.00000
    304       0.2638      0.00000
    305       0.2710      0.00000
    306       0.3323      0.00000
    307       0.3529      0.00000
    308       0.3846      0.00000
    309       0.4282      0.00000
    310       0.4631      0.00000
    311       0.4972      0.00000
    312       0.5897      0.00000
    313       0.6046      0.00000
    314       0.6453      0.00000
    315       0.7118      0.00000
    316       0.7300      0.00000
    317       0.7459      0.00000
    318       0.7658      0.00000
    319       0.8354      0.00000
    320       0.8730      0.00000
    321       0.8894      0.00000
    322       0.8948      0.00000
    323       0.9465      0.00000
    324       0.9631      0.00000
    325       0.9881      0.00000
    326       1.0065      0.00000
    327       1.0407      0.00000
    328       1.0639      0.00000
    329       1.0693      0.00000
    330       1.1168      0.00000
    331       1.1320      0.00000
    332       1.1657      0.00000
    333       1.4764      0.00000
    334       1.6967      0.00000
    335       1.7553      0.00000
    336       1.8207      0.00000
    337       1.8878      0.00000
    338       1.9359      0.00000
    339       2.0275      0.00000
    340       2.0553      0.00000
    341       2.1118      0.00000
    342       2.1531      0.00000
    343       2.2115      0.00000
    344       2.3449      0.00000
    345       2.3883      0.00000
    346       2.4480      0.00000
    347       2.5363      0.00000
    348       2.5561      0.00000
    349       2.6056      0.00000
    350       2.6607      0.00000
    351       2.7597      0.00000
    352       2.8547      0.00000
    353       2.9728      0.00000
    354       3.0410      0.00000
    355       3.1753      0.00000
    356       3.2338      0.00000
    357       3.2990      0.00000
    358       3.3878      0.00000
    359       3.6107      0.00000
    360       3.6245      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7109      1.00000
      2     -51.6990      1.00000
      3     -51.6764      1.00000
      4     -51.6749      1.00000
      5     -51.6729      1.00000
      6     -51.5740      1.00000
      7     -51.5263      1.00000
      8     -51.5091      1.00000
      9     -51.4909      1.00000
     10     -51.4878      1.00000
     11     -51.4873      1.00000
     12     -51.4687      1.00000
     13     -51.4598      1.00000
     14     -51.4483      1.00000
     15     -51.4379      1.00000
     16     -51.4357      1.00000
     17     -51.3840      1.00000
     18     -51.3549      1.00000
     19     -49.7628      1.00000
     20     -48.7852      1.00000
     21     -48.6675      1.00000
     22     -47.0108      1.00000
     23     -46.9662      1.00000
     24     -46.9628      1.00000
     25     -46.9320      1.00000
     26     -46.9281      1.00000
     27     -46.8628      1.00000
     28     -46.7996      1.00000
     29     -46.7947      1.00000
     30     -46.7941      1.00000
     31     -46.7715      1.00000
     32     -46.7512      1.00000
     33     -46.7412      1.00000
     34     -46.7267      1.00000
     35     -46.7076      1.00000
     36     -46.6910      1.00000
     37     -24.6263      1.00000
     38     -24.4690      1.00000
     39     -24.4344      1.00000
     40     -24.4314      1.00000
     41     -24.3813      1.00000
     42     -24.3753      1.00000
     43     -24.3444      1.00000
     44     -24.3298      1.00000
     45     -24.3240      1.00000
     46     -24.3110      1.00000
     47     -24.3010      1.00000
     48     -24.2244      1.00000
     49     -22.7812      1.00000
     50     -22.7705      1.00000
     51     -22.7309      1.00000
     52     -22.6984      1.00000
     53     -22.6851      1.00000
     54     -22.6692      1.00000
     55     -22.6599      1.00000
     56     -22.6255      1.00000
     57     -22.6062      1.00000
     58     -22.5951      1.00000
     59     -22.5832      1.00000
     60     -22.5516      1.00000
     61     -22.2866      1.00000
     62     -22.0351      1.00000
     63     -22.0296      1.00000
     64     -22.0252      1.00000
     65     -22.0172      1.00000
     66     -22.0102      1.00000
     67     -22.0087      1.00000
     68     -21.9939      1.00000
     69     -21.9861      1.00000
     70     -21.9706      1.00000
     71     -21.9634      1.00000
     72     -21.8948      1.00000
     73     -18.6751      1.00000
     74     -18.3795      1.00000
     75     -18.3188      1.00000
     76     -18.3093      1.00000
     77     -18.2997      1.00000
     78     -18.2938      1.00000
     79     -18.2906      1.00000
     80     -16.0596      1.00000
     81     -15.9857      1.00000
     82     -15.9673      1.00000
     83     -15.9375      1.00000
     84     -15.9263      1.00000
     85     -15.9137      1.00000
     86     -15.8499      1.00000
     87     -15.7871      1.00000
     88     -15.7809      1.00000
     89     -15.7765      1.00000
     90     -15.7664      1.00000
     91     -15.7595      1.00000
     92     -13.4345      1.00000
     93     -13.1290      1.00000
     94     -13.0416      1.00000
     95     -13.0069      1.00000
     96     -12.9102      1.00000
     97     -12.8882      1.00000
     98     -12.8407      1.00000
     99     -12.8077      1.00000
    100     -12.7765      1.00000
    101     -12.7525      1.00000
    102     -12.7463      1.00000
    103     -12.7306      1.00000
    104     -12.7087      1.00000
    105     -11.9690      1.00000
    106     -11.8804      1.00000
    107     -11.8691      1.00000
    108     -11.8539      1.00000
    109     -11.8426      1.00000
    110     -11.8262      1.00000
    111     -11.3360      1.00000
    112     -11.2189      1.00000
    113     -11.1118      1.00000
    114     -10.9743      1.00000
    115     -10.9298      1.00000
    116     -10.8801      1.00000
    117     -10.4315      1.00000
    118     -10.3973      1.00000
    119     -10.3322      1.00000
    120     -10.2426      1.00000
    121     -10.2164      1.00000
    122     -10.1702      1.00000
    123     -10.1160      1.00000
    124     -10.0265      1.00000
    125     -10.0039      1.00000
    126      -9.9896      1.00000
    127      -9.9245      1.00000
    128      -9.8552      1.00000
    129      -9.8372      1.00000
    130      -9.8098      1.00000
    131      -9.7403      1.00000
    132      -9.6169      1.00000
    133      -9.5450      1.00000
    134      -9.4876      1.00000
    135      -9.4298      1.00000
    136      -9.3599      1.00000
    137      -9.3163      1.00000
    138      -9.3036      1.00000
    139      -9.2698      1.00000
    140      -9.2340      1.00000
    141      -9.1229      1.00000
    142      -9.0413      1.00000
    143      -9.0173      1.00000
    144      -8.9674      1.00000
    145      -8.9404      1.00000
    146      -8.9183      1.00000
    147      -8.8599      1.00000
    148      -8.8142      1.00000
    149      -8.7698      1.00000
    150      -8.7475      1.00000
    151      -8.7148      1.00000
    152      -8.6741      1.00000
    153      -8.6131      1.00000
    154      -8.5838      1.00000
    155      -8.5665      1.00000
    156      -8.5336      1.00000
    157      -8.4339      1.00000
    158      -8.4045      1.00000
    159      -8.3926      1.00000
    160      -8.3423      1.00000
    161      -8.2126      1.00000
    162      -8.1948      1.00000
    163      -8.1193      1.00000
    164      -8.0572      1.00000
    165      -7.8310      1.00000
    166      -7.7983      1.00000
    167      -7.7425      1.00000
    168      -7.7126      1.00000
    169      -7.7024      1.00000
    170      -7.6863      1.00000
    171      -7.6797      1.00000
    172      -7.6422      1.00000
    173      -7.6252      1.00000
    174      -7.5814      1.00000
    175      -7.5614      1.00000
    176      -7.5501      1.00000
    177      -7.5370      1.00000
    178      -7.5113      1.00000
    179      -7.4733      1.00000
    180      -7.4509      1.00000
    181      -7.4241      1.00000
    182      -7.4130      1.00000
    183      -7.1207      1.00000
    184      -7.0759      1.00000
    185      -7.0346      1.00000
    186      -6.9554      1.00000
    187      -6.9353      1.00000
    188      -6.9160      1.00000
    189      -6.6517      1.00000
    190      -6.6128      1.00000
    191      -6.5920      1.00000
    192      -6.5393      1.00000
    193      -6.5040      1.00000
    194      -6.4901      1.00000
    195      -6.2016      1.00000
    196      -6.1765      1.00000
    197      -6.1188      1.00000
    198      -6.0936      1.00000
    199      -6.0661      1.00000
    200      -6.0104      1.00000
    201      -5.9461      1.00000
    202      -5.9087      1.00000
    203      -5.8561      1.00000
    204      -5.8102      1.00000
    205      -5.7515      1.00000
    206      -5.7237      1.00000
    207      -5.6875      1.00000
    208      -5.6729      1.00000
    209      -5.6406      1.00000
    210      -5.5879      1.00000
    211      -5.5260      1.00000
    212      -5.5124      1.00000
    213      -5.4481      1.00000
    214      -5.4034      1.00000
    215      -5.3187      1.00000
    216      -5.2904      1.00000
    217      -5.2474      1.00000
    218      -5.2274      1.00000
    219      -5.2018      1.00000
    220      -5.1901      1.00000
    221      -5.1653      1.00000
    222      -5.1503      1.00000
    223      -5.1130      1.00000
    224      -5.0740      1.00000
    225      -5.0435      1.00000
    226      -5.0341      1.00000
    227      -4.9675      1.00000
    228      -4.9431      1.00000
    229      -4.9132      1.00000
    230      -4.8668      1.00000
    231      -4.8590      1.00000
    232      -4.8269      1.00000
    233      -4.7922      1.00000
    234      -4.7363      1.00000
    235      -4.7302      1.00000
    236      -4.6209      1.00000
    237      -4.5682      1.00000
    238      -4.5254      1.00000
    239      -4.4993      1.00000
    240      -4.4486      1.00000
    241      -4.4060      1.00000
    242      -4.3653      1.00000
    243      -4.3363      1.00000
    244      -4.3192      1.00000
    245      -4.2847      1.00000
    246      -4.2593      1.00000
    247      -4.2073      1.00000
    248      -4.1747      1.00000
    249      -4.0936      1.00000
    250      -4.0461      1.00000
    251      -4.0023      1.00000
    252      -3.9499      1.00000
    253      -3.8782      1.00000
    254      -3.8225      1.00000
    255      -3.7939      1.00000
    256      -3.7425      1.00000
    257      -3.6986      1.00000
    258      -3.6890      1.00000
    259      -3.6503      1.00000
    260      -3.6280      1.00000
    261      -3.5912      1.00000
    262      -3.5671      1.00000
    263      -3.5414      1.00000
    264      -3.5155      1.00000
    265      -3.4715      1.00000
    266      -3.4056      1.00000
    267      -3.3699      1.00000
    268      -3.3271      1.00000
    269      -3.2861      1.00000
    270      -3.2414      1.00000
    271      -3.2088      1.00000
    272      -3.1742      1.00000
    273      -3.0411      1.00000
    274      -2.9864      1.00000
    275      -2.9697      1.00000
    276      -2.9453      1.00000
    277      -2.8972      1.00000
    278      -2.8700      1.00000
    279      -2.8398      1.00000
    280      -2.8252      1.00000
    281      -2.8095      1.00000
    282      -2.7659      1.00000
    283      -2.7109      1.00000
    284      -2.6887      1.00000
    285      -2.5962      1.00000
    286      -2.5617      1.00000
    287      -2.5198      1.00000
    288      -2.4893      1.00000
    289      -2.4550      1.00000
    290      -2.3884      1.00000
    291      -1.8293      1.00000
    292      -1.7238      1.00000
    293      -1.6859      1.00000
    294      -1.6429      1.00000
    295      -1.6013      1.00000
    296      -1.5079      1.00000
    297      -0.5616      0.00000
    298      -0.0763      0.00000
    299       0.0411      0.00000
    300       0.1558      0.00000
    301       0.2044      0.00000
    302       0.2184      0.00000
    303       0.2364      0.00000
    304       0.2576      0.00000
    305       0.2914      0.00000
    306       0.3334      0.00000
    307       0.3631      0.00000
    308       0.3778      0.00000
    309       0.4233      0.00000
    310       0.4567      0.00000
    311       0.5109      0.00000
    312       0.5769      0.00000
    313       0.6041      0.00000
    314       0.6537      0.00000
    315       0.7076      0.00000
    316       0.7259      0.00000
    317       0.7460      0.00000
    318       0.7684      0.00000
    319       0.8426      0.00000
    320       0.8616      0.00000
    321       0.8808      0.00000
    322       0.9139      0.00000
    323       0.9488      0.00000
    324       0.9634      0.00000
    325       0.9895      0.00000
    326       1.0067      0.00000
    327       1.0330      0.00000
    328       1.0645      0.00000
    329       1.0789      0.00000
    330       1.1090      0.00000
    331       1.1248      0.00000
    332       1.1727      0.00000
    333       1.4730      0.00000
    334       1.7125      0.00000
    335       1.7491      0.00000
    336       1.8085      0.00000
    337       1.8892      0.00000
    338       1.9447      0.00000
    339       2.0285      0.00000
    340       2.0376      0.00000
    341       2.1063      0.00000
    342       2.1753      0.00000
    343       2.2115      0.00000
    344       2.3377      0.00000
    345       2.4000      0.00000
    346       2.4387      0.00000
    347       2.5290      0.00000
    348       2.5611      0.00000
    349       2.6027      0.00000
    350       2.6700      0.00000
    351       2.7416      0.00000
    352       2.8574      0.00000
    353       2.9706      0.00000
    354       3.0530      0.00000
    355       3.1832      0.00000
    356       3.2221      0.00000
    357       3.2976      0.00000
    358       3.4242      0.00000
    359       3.5720      0.00000
    360       3.6411      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
-49.354  -0.039  -0.042  11.058   0.018   0.011   0.088  -0.027
 -0.039 -49.418  -0.083   0.018  11.097   0.035  -0.009   0.065
 -0.042  -0.083 -49.538   0.011   0.035  11.141   0.083  -0.009
 11.058   0.018   0.011   4.250  -0.006  -0.007  -0.031   0.009
  0.018  11.097   0.035  -0.006   4.242  -0.011   0.001  -0.035
  0.011   0.035  11.141  -0.007  -0.011   4.226  -0.039   0.001
  0.088  -0.009   0.083  -0.031   0.001  -0.039  -9.041  -0.101
 -0.027   0.065  -0.009   0.009  -0.035   0.001  -0.101  -8.994
 -0.060  -0.006  -0.040   0.025   0.005   0.016  -0.008   0.011
 -0.009   0.037  -0.021   0.001  -0.018   0.013   0.017  -0.042
 -0.086   0.003   0.018   0.039   0.002  -0.015  -0.013   0.072
  0.087  -0.009   0.081  -0.030   0.001  -0.038  -9.440  -0.099
 -0.026   0.063  -0.009   0.008  -0.034   0.001  -0.099  -9.393
 -0.059  -0.006  -0.039   0.024   0.005   0.016  -0.008   0.011
 -0.009   0.036  -0.021   0.001  -0.018   0.013   0.017  -0.042
 -0.084   0.003   0.017   0.038   0.002  -0.015  -0.013   0.071
 -0.033   0.007  -0.020   0.014  -0.003   0.007   0.002   0.010
 -0.069   0.014  -0.040   0.029  -0.007   0.015   0.004   0.021
 pseudopotential strength for first ion, spin component:           2
-47.495  -0.044  -0.316  10.196   0.021   0.137   0.078  -0.045
 -0.044 -47.268  -0.116   0.021  10.100   0.051  -0.017   0.034
 -0.316  -0.116 -47.657   0.137   0.051  10.269   0.056  -0.017
 10.196   0.021   0.137   4.533  -0.006  -0.039  -0.022   0.016
  0.021  10.100   0.051  -0.006   4.559  -0.016   0.005  -0.018
  0.137   0.051  10.269  -0.039  -0.016   4.511  -0.023   0.005
  0.078  -0.017   0.056  -0.022   0.005  -0.023  -7.409   0.054
 -0.045   0.034  -0.017   0.016  -0.018   0.005   0.054  -7.102
 -0.053  -0.014  -0.025   0.018   0.009   0.007   0.268  -0.077
 -0.017   0.028   0.006   0.005  -0.012  -0.001  -0.097  -0.135
 -0.070   0.026  -0.006   0.027  -0.009  -0.003   0.056  -0.081
  0.076  -0.017   0.055  -0.022   0.005  -0.022  -7.831   0.054
 -0.044   0.033  -0.017   0.016  -0.017   0.005   0.054  -7.528
 -0.052  -0.014  -0.025   0.018   0.009   0.007   0.265  -0.076
 -0.017   0.027   0.006   0.005  -0.012  -0.001  -0.096  -0.133
 -0.068   0.025  -0.006   0.026  -0.009  -0.002   0.056  -0.080
 -0.020   0.007  -0.011   0.010  -0.003   0.005   0.073   0.012
 -0.041   0.013  -0.022   0.021  -0.007   0.010   0.142   0.023
 total augmentation occupancy for first ion, spin component:           1
  1.989  -0.000  -0.000  -0.042  -0.002   0.001   0.057  -0.013  -0.029  -0.011  -0.023  -0.056   0.015   0.029   0.011   0.023
 -0.000   1.989  -0.000  -0.001  -0.047  -0.002  -0.011  -0.002   0.012  -0.015  -0.003   0.011   0.003  -0.011   0.014   0.000
 -0.000  -0.000   1.988   0.001  -0.002  -0.046   0.024  -0.009  -0.021  -0.021  -0.034  -0.023   0.010   0.020   0.017   0.034
 -0.042  -0.001   0.001   0.239  -0.007   0.053   0.495  -0.016  -0.285  -0.051  -0.297  -0.636   0.096   0.376   0.078   0.404
 -0.002  -0.047  -0.002  -0.007   0.175  -0.001  -0.032   0.172   0.133  -0.124  -0.152   0.061  -0.202  -0.147   0.106   0.131
  0.001  -0.002  -0.046   0.053  -0.001   0.210   0.318   0.036  -0.263  -0.410  -0.108  -0.406   0.011   0.312   0.426   0.166
  0.057  -0.011   0.024   0.495  -0.032   0.318   6.426  -0.274  -0.526  -1.858  -0.882  -6.157   0.979   1.546   1.435   1.407
 -0.013  -0.002  -0.009  -0.016   0.172   0.036  -0.274   7.282  -0.467  -1.530  -0.993   0.910  -5.780   0.018   1.226   0.336
 -0.029   0.012  -0.021  -0.285   0.133  -0.263  -0.526  -0.467   5.786   1.149   1.028   1.537  -0.007  -4.480  -0.914  -1.434
 -0.011  -0.015  -0.021  -0.051  -0.124  -0.410  -1.858  -1.530   1.149   6.480  -1.420   1.471   1.250  -0.946  -5.793   0.455
 -0.023  -0.003  -0.034  -0.297  -0.152  -0.108  -0.882  -0.993   1.028  -1.420   5.125   1.390   0.339  -1.410   0.445  -4.459
 -0.056   0.011  -0.023  -0.636   0.061  -0.406  -6.157   0.910   1.537   1.471   1.390   6.948  -1.504  -2.449  -1.195  -1.842
  0.015   0.003   0.010   0.096  -0.202   0.011   0.979  -5.780  -0.007   1.250   0.339  -1.504   5.527   0.358  -0.952   0.190
  0.029  -0.011   0.020   0.376  -0.147   0.312   1.546   0.018  -4.480  -0.946  -1.410  -2.449   0.358   4.323   0.752   1.800
  0.011   0.014   0.017   0.078   0.106   0.426   1.435   1.226  -0.914  -5.793   0.445  -1.195  -0.952   0.752   6.063   0.268
  0.023   0.000   0.034   0.404   0.131   0.166   1.407   0.336  -1.434   0.455  -4.459  -1.842   0.190   1.800   0.268   4.893
 -0.001   0.003   0.010  -0.233   0.085  -0.077  -1.140   0.150   0.603   0.134   0.289   1.281  -0.251  -0.689  -0.226  -0.480
  0.002  -0.002  -0.005   0.021  -0.013   0.003   0.142  -0.093  -0.092  -0.016  -0.084  -0.123   0.093   0.073   0.047   0.114
 total augmentation occupancy for first ion, spin component:           2
 -0.002  -0.000  -0.000  -0.008  -0.000  -0.000  -0.005  -0.001   0.004  -0.002   0.008   0.004   0.002  -0.004   0.002  -0.008
 -0.000  -0.002   0.000  -0.000  -0.008   0.000  -0.002  -0.008  -0.003  -0.006   0.004   0.002   0.009   0.003   0.006  -0.005
 -0.000   0.000  -0.002  -0.000   0.000  -0.008  -0.009   0.001   0.005   0.005  -0.007   0.009  -0.000  -0.004  -0.005   0.007
 -0.008  -0.000  -0.000   0.001   0.005  -0.005  -0.062   0.145   0.029   0.018   0.027   0.068  -0.104  -0.036  -0.016  -0.040
 -0.000  -0.008   0.000   0.005   0.013   0.002   0.045   0.094   0.012  -0.005  -0.098  -0.031  -0.050   0.002   0.010   0.064
 -0.000   0.000  -0.008  -0.005   0.002   0.014   0.033   0.107  -0.016  -0.139   0.122  -0.002  -0.075  -0.000   0.083  -0.081
 -0.005  -0.002  -0.009  -0.062   0.045   0.033   1.924   1.414   1.705  -1.505   1.110  -0.734  -0.955  -1.083   1.022  -0.819
 -0.001  -0.008   0.001   0.145   0.094   0.107   1.414   5.276  -1.367  -1.020  -1.769  -1.002  -3.126   1.015   0.721   1.265
  0.004  -0.003   0.005   0.029   0.012  -0.016   1.705  -1.367   3.599   0.647  -0.378  -1.093   0.974  -1.785  -0.400   0.226
 -0.002  -0.006   0.005   0.018  -0.005  -0.139  -1.505  -1.020   0.647   3.231  -2.477   1.058   0.697  -0.405  -1.780   1.656
  0.008   0.004  -0.007   0.027  -0.098   0.122   1.110  -1.769  -0.378  -2.477   2.828  -0.845   1.247   0.230   1.684  -1.433
  0.004   0.002   0.009   0.068  -0.031  -0.002  -0.734  -1.002  -1.093   1.058  -0.845   0.035   0.709   0.780  -0.708   0.630
  0.002   0.009  -0.000  -0.104  -0.050  -0.075  -0.955  -3.126   0.974   0.697   1.247   0.709   1.765  -0.721  -0.513  -0.902
 -0.004   0.003  -0.004  -0.036   0.002  -0.000  -1.083   1.015  -1.785  -0.405   0.230   0.780  -0.721   0.787   0.264  -0.181
  0.002   0.006  -0.005  -0.016   0.010   0.083   1.022   0.721  -0.400  -1.780   1.684  -0.708  -0.513   0.264   0.886  -1.141
 -0.008  -0.005   0.007  -0.040   0.064  -0.081  -0.819   1.265   0.226   1.656  -1.433   0.630  -0.902  -0.181  -1.141   0.573
  0.006  -0.000   0.004  -0.003  -0.003  -0.012  -0.041  -0.099   0.008   0.005  -0.131   0.090   0.062  -0.052   0.010   0.087
 -0.002   0.000  -0.001   0.006  -0.000   0.007   0.022  -0.049  -0.030   0.027  -0.007  -0.071   0.038   0.052  -0.020   0.016


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.308   6.363   5.039  11.710
  2        0.205   6.190   4.949  11.343
  3        0.205   6.188   4.947  11.340
  4        0.202   6.185   4.946  11.333
  5        0.204   6.187   4.947  11.338
  6        0.204   6.188   4.942  11.334
  7        0.199   6.182   4.945  11.326
  8        0.208   6.194   4.948  11.350
  9        0.204   6.189   4.945  11.338
 10        0.203   6.185   4.946  11.334
 11        0.201   6.184   4.945  11.329
 12        0.201   6.185   4.946  11.332
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.638   0.047   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   0.047   0.000   0.684
 21        0.637   0.046   0.000   0.683
 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        0.632   0.046   0.000   0.678
 26        0.643   0.043   0.000   0.686
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.684
 29        0.856   1.703   0.000   2.559
 30        0.855   1.697   0.000   2.552
 31        0.854   1.698   0.000   2.552
 32        0.855   1.699   0.000   2.554
 33        0.855   1.701   0.000   2.557
 34        0.855   1.700   0.000   2.555
 35        0.868   1.797   0.000   2.665
 36        0.868   1.790   0.000   2.658
 37        0.869   1.789   0.000   2.658
 38        0.858   1.801   0.000   2.660
 39        0.859   1.807   0.000   2.666
 40        0.857   1.802   0.000   2.660
 41        0.859   1.805   0.000   2.664
 42        0.859   1.808   0.000   2.667
 43        0.858   1.804   0.000   2.662
 44        0.859   1.686   0.000   2.545
 45        0.861   1.690   0.000   2.551
 46        0.860   1.691   0.000   2.551
 47        0.861   1.692   0.000   2.553
 48        0.861   1.691   0.000   2.551
 49        0.860   1.689   0.000   2.550
 50        0.878   1.763   0.000   2.642
 51        0.879   1.767   0.000   2.646
 52        0.878   1.766   0.000   2.644
 53        0.856   1.702   0.000   2.557
 54        0.855   1.700   0.000   2.555
 55        0.853   1.692   0.000   2.546
 56        0.855   1.700   0.000   2.555
 57        0.854   1.695   0.000   2.549
 58        0.855   1.700   0.000   2.556
 59        0.869   1.797   0.000   2.666
 60        0.869   1.798   0.000   2.667
 61        0.869   1.797   0.000   2.665
 62        0.859   1.806   0.000   2.664
 63        0.860   1.808   0.000   2.669
 64        0.858   1.799   0.000   2.657
 65        0.859   1.804   0.000   2.662
 66        0.858   1.804   0.000   2.662
 67        0.859   1.806   0.000   2.665
 68        0.860   1.689   0.000   2.549
 69        0.861   1.693   0.000   2.555
 70        0.861   1.689   0.000   2.550
 71        0.860   1.687   0.000   2.547
 72        0.860   1.688   0.000   2.548
 73        0.861   1.690   0.000   2.551
 74        0.879   1.766   0.000   2.644
 75        0.879   1.767   0.000   2.646
 76        0.879   1.766   0.000   2.645
 77        0.841   1.807   0.000   2.648
 78        1.550   3.578   0.000   5.128
 79        1.552   3.559   0.000   5.110
 80        1.549   3.573   0.000   5.123
 81        1.550   3.570   0.000   5.120
 82        1.550   3.573   0.000   5.123
 83        1.550   3.571   0.000   5.121
 84        1.564   3.585   0.000   5.149
 85        1.564   3.598   0.000   5.162
 86        1.566   3.601   0.000   5.168
 87        1.565   3.596   0.000   5.161
 88        1.564   3.599   0.000   5.163
 89        1.564   3.597   0.000   5.161
 90        1.569   3.582   0.000   5.151
 91        1.567   3.579   0.000   5.146
 92        1.569   3.566   0.000   5.135
 93        1.568   3.579   0.000   5.147
 94        1.568   3.579   0.000   5.147
 95        1.568   3.578   0.000   5.146
 96        1.551   3.573   0.000   5.124
 97        1.550   3.573   0.000   5.123
 98        1.555   3.548   0.000   5.103
 99        1.549   3.572   0.000   5.122
100        1.550   3.568   0.000   5.118
101        1.550   3.572   0.000   5.122
102        1.564   3.596   0.000   5.160
103        1.568   3.591   0.000   5.158
104        1.564   3.603   0.000   5.167
105        1.563   3.598   0.000   5.161
106        1.564   3.597   0.000   5.161
107        1.564   3.597   0.000   5.161
108        1.568   3.577   0.000   5.145
109        1.568   3.578   0.000   5.146
110        1.567   3.578   0.000   5.145
111        1.568   3.576   0.000   5.144
112        1.568   3.577   0.000   5.145
113        1.567   3.580   0.000   5.147
114        1.603   3.308   0.000   4.911
------------------------------------------------
tot      112.760 292.884  59.444 465.087
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.016   2.570   2.597
  2        0.028   0.036   4.314   4.377
  3       -0.030  -0.034  -4.327  -4.391
  4        0.028   0.034   4.326   4.388
  5       -0.029  -0.034  -4.322  -4.384
  6        0.029   0.033   4.306   4.368
  7       -0.028  -0.034  -4.333  -4.395
  8       -0.029  -0.034  -4.309  -4.373
  9        0.028   0.034   4.310   4.373
 10       -0.029  -0.033  -4.325  -4.386
 11        0.028   0.034   4.327   4.388
 12       -0.028  -0.034  -4.328  -4.390
 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  -0.000   0.000  -0.000
 26        0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.004   0.000  -0.004
 30       -0.001  -0.002   0.000  -0.003
 31       -0.001  -0.002   0.000  -0.003
 32       -0.001  -0.001   0.000  -0.002
 33       -0.001  -0.001   0.000  -0.002
 34        0.000  -0.004   0.000  -0.004
 35       -0.000   0.004   0.000   0.004
 36       -0.000  -0.004   0.000  -0.004
 37       -0.000  -0.008   0.000  -0.008
 38       -0.000   0.003   0.000   0.003
 39        0.000   0.002   0.000   0.002
 40       -0.001  -0.003   0.000  -0.004
 41        0.000   0.002   0.000   0.002
 42       -0.000  -0.002   0.000  -0.002
 43        0.001   0.005   0.000   0.006
 44       -0.003  -0.014   0.000  -0.017
 45       -0.002  -0.011   0.000  -0.013
 46        0.002   0.010   0.000   0.012
 47       -0.002  -0.012   0.000  -0.014
 48        0.002   0.012   0.000   0.014
 49       -0.002  -0.011   0.000  -0.013
 50       -0.000  -0.005   0.000  -0.005
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.002   0.000   0.002
 54        0.001   0.002   0.000   0.003
 55        0.000   0.002   0.000   0.002
 56        0.001   0.001   0.000   0.002
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.003   0.000   0.003
 59        0.000  -0.004   0.000  -0.004
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.001  -0.006   0.000  -0.006
 63       -0.000  -0.001   0.000  -0.002
 64        0.000  -0.001   0.000  -0.001
 65       -0.000  -0.006   0.000  -0.006
 66        0.000   0.002   0.000   0.002
 67       -0.001  -0.006   0.000  -0.007
 68        0.002   0.011   0.000   0.013
 69        0.001   0.010   0.000   0.011
 70       -0.002  -0.013   0.000  -0.015
 71        0.002   0.012   0.000   0.014
 72       -0.002  -0.012   0.000  -0.014
 73        0.002   0.011   0.000   0.013
 74        0.000   0.004   0.000   0.004
 75        0.000  -0.000   0.000  -0.000
 76        0.000   0.001   0.000   0.001
 77       -0.000  -0.002   0.000  -0.002
 78       -0.001   0.002   0.000   0.001
 79       -0.002  -0.012   0.000  -0.014
 80        0.000  -0.005   0.000  -0.005
 81        0.000  -0.006   0.000  -0.006
 82        0.000  -0.007   0.000  -0.007
 83       -0.000   0.003   0.000   0.003
 84       -0.005  -0.027   0.000  -0.032
 85        0.001   0.015   0.000   0.016
 86       -0.001  -0.020   0.000  -0.021
 87        0.001   0.014   0.000   0.014
 88       -0.001  -0.014   0.000  -0.015
 89        0.001   0.015   0.000   0.016
 90       -0.003  -0.027   0.000  -0.030
 91       -0.003  -0.025   0.000  -0.028
 92        0.001  -0.006   0.000  -0.005
 93       -0.003  -0.025   0.000  -0.028
 94        0.003   0.026   0.000   0.029
 95       -0.003  -0.025   0.000  -0.028
 96        0.000  -0.002   0.000  -0.002
 97       -0.001   0.004   0.000   0.003
 98       -0.001  -0.010   0.000  -0.011
 99       -0.000   0.007   0.000   0.006
100       -0.000   0.003   0.000   0.003
101        0.000  -0.003   0.000  -0.003
102       -0.001  -0.016   0.000  -0.017
103       -0.000  -0.009   0.000  -0.010
104        0.001   0.014   0.000   0.015
105       -0.001  -0.014   0.000  -0.015
106        0.001   0.014   0.000   0.014
107       -0.001  -0.016   0.000  -0.016
108        0.003   0.026   0.000   0.029
109        0.003   0.025   0.000   0.028
110       -0.003  -0.028   0.000  -0.032
111        0.003   0.024   0.000   0.028
112       -0.003  -0.026   0.000  -0.029
113        0.003   0.025   0.000   0.028
114        0.002   0.155   0.000   0.157
------------------------------------------------
tot       -0.033  -0.005  -1.790  -1.828
 
    FORLOC:  cpu time    0.0689: real time    0.0689
    FORNL :  cpu time   18.5888: real time   18.5932
    STRESS:  cpu time   22.2149: real time   22.2195
    FORCOR:  cpu time    0.4178: real time    0.4181
    OFIELD:  cpu time    0.0011: 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)   -9.16539

 E6    (eV) :    -6.1308
 E8    (eV) :    -3.0346
 % E8        : 33.11
    FORVDW:  cpu time    0.6110: real time    0.6709

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.44505   645.44505   645.44505
  Ewald   53517.85154-10386.36827-11286.43423   207.03226  1822.23760  -112.59118
  Hartree 63620.83308  5733.80479  4943.65080   144.45571  1772.21085   -86.00240
  E(xc)   -2834.56408 -2849.29840 -2849.70858     0.18921    -0.03011    -0.10050
  Local  ************ -2786.32242 -1094.05793  -350.26426 -3592.19753   200.88753
  n-local -1596.56975 -1565.04580 -1567.49225     2.68124    -0.85793     1.07058
  augment  1406.40025  1410.03558  1409.05210    -1.90833    -0.88098    -1.64707
  Kinetic  9572.60087  9803.49964  9803.97799    -3.02021    -0.84839    -1.12646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28845    -5.92254    -5.88490     0.00139    -0.02771     0.02352
  -------------------------------------------------------------------------------------
  Total      -2.46992    -0.17237    -1.45196    -0.83300    -0.39420     0.51402
  in kB      -1.43574    -0.10019    -0.84401    -0.48421    -0.22915     0.29880
  external pressure =       -0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2756.26
      direct lattice vectors                 reciprocal lattice vectors
    14.008600000  0.000000000  0.000000000     0.071384721  0.011055787  0.019143565
    -2.334278393 15.071909200  0.000000000     0.000000000  0.066348595  0.038286253
    -2.334173171 -7.532992681 13.054384683     0.000000000  0.000000000  0.076602615

  length of vectors
    14.008600000 15.251600000 15.251600001     0.074729411  0.076602698  0.076602615


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.139E+03 0.366E+03 -.408E+03   0.138E+03 -.371E+03 0.409E+03   0.157E+01 0.472E+01 -.157E+01
   0.463E+02 -.747E+03 -.285E+03   -.440E+02 0.746E+03 0.283E+03   -.235E+01 0.176E+01 0.219E+01
   0.518E+01 0.744E+02 0.845E+03   -.314E+01 -.746E+02 -.841E+03   -.202E+01 0.198E+00 -.333E+01
   0.737E+02 0.133E+03 -.774E+03   -.713E+02 -.133E+03 0.771E+03   -.238E+01 0.614E+00 0.258E+01
   0.560E+02 0.642E+03 0.463E+03   -.537E+02 -.639E+03 -.462E+03   -.223E+01 -.263E+01 -.680E+00
   0.512E+02 -.731E+03 0.295E+03   -.489E+02 0.729E+03 -.293E+03   -.234E+01 0.176E+01 -.159E+01
   0.111E+03 0.582E+03 -.513E+03   -.109E+03 -.580E+03 0.512E+03   -.240E+01 -.246E+01 0.110E+01
   0.109E+03 -.849E+03 -.282E+03   -.106E+03 0.847E+03 0.280E+03   -.285E+01 0.188E+01 0.181E+01
   0.133E+03 0.444E+02 0.827E+03   -.130E+03 -.451E+02 -.824E+03   -.260E+01 0.698E+00 -.233E+01
   0.500E+02 0.135E+03 -.751E+03   -.479E+02 -.135E+03 0.748E+03   -.206E+01 0.787E+00 0.222E+01
   0.686E+02 0.625E+03 0.514E+03   -.665E+02 -.623E+03 -.514E+03   -.214E+01 -.239E+01 -.785E+00
   0.749E+02 -.718E+03 0.343E+03   -.729E+02 0.716E+03 -.341E+03   -.201E+01 0.190E+01 -.228E+01
   -.605E+02 0.175E+02 0.337E+02   0.660E+02 -.183E+02 -.352E+02   -.553E+01 0.859E+00 0.146E+01
   -.652E+02 0.258E+02 -.347E+02   0.706E+02 -.268E+02 0.365E+02   -.545E+01 0.963E+00 -.173E+01
   -.595E+02 -.458E+02 -.755E+01   0.650E+02 0.477E+02 0.758E+01   -.550E+01 -.186E+01 -.336E-01
   0.542E+02 -.298E+02 -.458E+02   -.600E+02 0.307E+02 0.473E+02   0.574E+01 -.878E+00 -.152E+01
   0.550E+02 -.281E+02 0.495E+02   -.607E+02 0.289E+02 -.510E+02   0.574E+01 -.859E+00 0.150E+01
   0.504E+02 0.491E+02 -.444E+01   -.561E+02 -.507E+02 0.453E+01   0.579E+01 0.160E+01 -.959E-01
   -.592E+02 0.202E+02 0.368E+02   0.647E+02 -.211E+02 -.384E+02   -.549E+01 0.930E+00 0.158E+01
   -.503E+02 0.172E+02 -.216E+02   0.559E+02 -.180E+02 0.231E+02   -.555E+01 0.868E+00 -.155E+01
   -.598E+02 -.344E+02 -.113E+01   0.654E+02 0.360E+02 0.107E+01   -.558E+01 -.153E+01 0.605E-01
   0.561E+02 -.271E+02 -.496E+02   -.618E+02 0.280E+02 0.512E+02   0.570E+01 -.946E+00 -.160E+01
   0.554E+02 -.300E+02 0.609E+02   -.611E+02 0.310E+02 -.626E+02   0.569E+01 -.944E+00 0.168E+01
   0.589E+02 0.552E+02 -.510E+01   -.646E+02 -.571E+02 0.502E+01   0.571E+01 0.183E+01 0.752E-01
   -.226E+02 0.478E+02 -.566E+02   0.268E+02 -.443E+02 0.581E+02   -.418E+01 -.349E+01 -.155E+01
   0.750E+00 0.453E+02 -.646E+01   -.318E+00 -.463E+02 0.115E+01   -.434E+00 0.104E+01 0.533E+01
   0.456E+02 0.456E+02 -.566E+02   -.505E+02 -.433E+02 0.577E+02   0.485E+01 -.234E+01 -.109E+01
   -.123E+01 0.830E+02 -.803E+02   0.165E+01 -.877E+02 0.831E+02   -.437E+00 0.470E+01 -.280E+01
   -.602E+01 -.172E+03 0.595E+02   0.349E+01 0.177E+03 -.611E+02   0.253E+01 -.521E+01 0.168E+01
   -.338E+02 0.141E+03 0.149E+03   0.310E+02 -.145E+03 -.153E+03   0.277E+01 0.422E+01 0.346E+01
   -.375E+01 0.312E+02 -.173E+03   0.139E+01 -.324E+02 0.179E+03   0.236E+01 0.118E+01 -.525E+01
   0.153E+01 0.232E+02 0.152E+03   -.386E+01 -.244E+02 -.157E+03   0.233E+01 0.119E+01 0.518E+01
   0.127E+02 -.162E+03 -.384E+02   -.151E+02 0.167E+03 0.401E+02   0.239E+01 -.508E+01 -.168E+01
   -.400E+01 0.127E+03 -.112E+03   0.156E+01 -.131E+03 0.116E+03   0.244E+01 0.391E+01 -.352E+01
   -.119E+03 0.138E+02 0.366E+02   0.121E+03 -.140E+02 -.371E+02   -.188E+01 0.215E+00 0.548E+00
   -.139E+03 0.412E+02 -.194E+02   0.141E+03 -.418E+02 0.201E+02   -.181E+01 0.539E+00 -.746E+00
   -.110E+03 -.596E+02 -.319E+02   0.111E+03 0.602E+02 0.318E+02   -.192E+01 -.582E+00 0.760E-01
   0.114E+02 -.158E+03 -.262E+02   -.110E+02 0.158E+03 0.263E+02   -.393E+00 -.532E+00 -.210E-01
   0.241E+02 0.414E+02 0.152E+03   -.235E+02 -.418E+02 -.152E+03   -.572E+00 0.357E+00 0.522E+00
   0.480E+01 0.816E+02 -.122E+03   -.420E+01 -.817E+02 0.123E+03   -.592E+00 0.141E+00 -.822E+00
   0.118E+02 0.951E+02 0.108E+03   -.112E+02 -.953E+02 -.109E+03   -.506E+00 0.245E+00 0.528E+00
   0.221E+02 -.149E+03 0.416E+02   -.214E+02 0.150E+03 -.416E+02   -.620E+00 -.669E+00 -.455E-01
   0.147E+02 0.453E+02 -.141E+03   -.141E+02 -.457E+02 0.142E+03   -.571E+00 0.425E+00 -.551E+00
   -.586E+02 -.292E+03 -.275E+01   0.618E+02 0.296E+03 -.101E+00   -.324E+01 -.424E+01 0.286E+01
   -.390E+02 0.125E+03 0.245E+03   0.421E+02 -.130E+03 -.248E+03   -.314E+01 0.489E+01 0.250E+01
   -.622E+02 0.112E+03 -.247E+03   0.657E+02 -.111E+03 0.252E+03   -.351E+01 -.406E+00 -.540E+01
   -.444E+02 0.144E+03 0.229E+03   0.474E+02 -.144E+03 -.235E+03   -.299E+01 -.470E+00 0.543E+01
   -.400E+02 -.273E+03 0.123E+02   0.432E+02 0.278E+03 -.936E+01   -.320E+01 -.468E+01 -.291E+01
   -.436E+02 0.134E+03 -.238E+03   0.468E+02 -.138E+03 0.241E+03   -.316E+01 0.490E+01 -.257E+01
   0.898E+02 -.761E+02 -.112E+03   -.920E+02 0.765E+02 0.113E+03   0.221E+01 -.409E+00 -.801E+00
   0.980E+02 -.714E+02 0.127E+03   -.100E+03 0.719E+02 -.128E+03   0.218E+01 -.428E+00 0.735E+00
   0.828E+02 0.119E+03 -.951E+01   -.851E+02 -.119E+03 0.963E+01   0.224E+01 0.741E+00 -.127E+00
   0.654E+01 -.168E+03 0.624E+02   -.893E+01 0.173E+03 -.640E+02   0.239E+01 -.505E+01 0.158E+01
   0.193E+02 0.120E+03 0.127E+03   -.217E+02 -.123E+03 -.131E+03   0.240E+01 0.399E+01 0.361E+01
   0.177E+02 0.211E+01 -.204E+03   -.201E+02 -.374E+01 0.209E+03   0.235E+01 0.164E+01 -.490E+01
   -.231E+01 0.345E+02 0.166E+03   -.196E+00 -.355E+02 -.171E+03   0.251E+01 0.103E+01 0.516E+01
   -.173E+02 -.150E+03 -.370E+02   0.148E+02 0.155E+03 0.386E+02   0.253E+01 -.500E+01 -.157E+01
   0.202E+01 0.136E+03 -.105E+03   -.444E+01 -.140E+03 0.109E+03   0.243E+01 0.394E+01 -.362E+01
   -.112E+03 0.226E+02 0.432E+02   0.114E+03 -.230E+02 -.437E+02   -.189E+01 0.326E+00 0.511E+00
   -.911E+02 0.138E+02 -.780E+01   0.933E+02 -.141E+02 0.834E+01   -.214E+01 0.329E+00 -.552E+00
   -.117E+03 -.324E+02 -.426E+01   0.119E+03 0.329E+02 0.429E+01   -.193E+01 -.531E+00 -.354E-01
   0.233E+02 -.150E+03 -.314E+02   -.227E+02 0.151E+03 0.313E+02   -.594E+00 -.652E+00 0.696E-01
   0.726E+01 0.412E+02 0.197E+03   -.698E+01 -.416E+02 -.197E+03   -.271E+00 0.413E+00 0.236E+00
   0.375E+02 0.849E+02 -.141E+03   -.368E+02 -.854E+02 0.141E+03   -.739E+00 0.501E+00 -.472E+00
   0.249E+02 0.975E+02 0.959E+02   -.243E+02 -.978E+02 -.966E+02   -.630E+00 0.288E+00 0.626E+00
   0.609E+01 -.141E+03 0.657E+02   -.553E+01 0.142E+03 -.656E+02   -.554E+00 -.675E+00 -.123E+00
   0.196E+02 0.542E+02 -.141E+03   -.191E+02 -.545E+02 0.142E+03   -.549E+00 0.341E+00 -.540E+00
   -.335E+02 -.278E+03 -.908E+01   0.367E+02 0.283E+03 0.610E+01   -.315E+01 -.463E+01 0.299E+01
   -.322E+02 0.101E+03 0.291E+03   0.351E+02 -.106E+03 -.293E+03   -.297E+01 0.512E+01 0.189E+01
   -.913E+01 0.120E+03 -.250E+03   0.124E+02 -.120E+03 0.255E+03   -.328E+01 -.564E-01 -.551E+01
   -.365E+02 0.140E+03 0.228E+03   0.398E+02 -.140E+03 -.234E+03   -.322E+01 -.153E+00 0.550E+01
   -.430E+02 -.268E+03 0.337E+02   0.461E+02 0.273E+03 -.306E+02   -.309E+01 -.461E+01 -.306E+01
   -.365E+02 0.139E+03 -.234E+03   0.396E+02 -.144E+03 0.237E+03   -.313E+01 0.489E+01 -.248E+01
   0.983E+02 -.657E+02 -.121E+03   -.100E+03 0.661E+02 0.122E+03   0.215E+01 -.447E+00 -.751E+00
   0.861E+02 -.706E+02 0.168E+03   -.883E+02 0.710E+02 -.169E+03   0.223E+01 -.421E+00 0.641E+00
   0.107E+03 0.133E+03 -.231E+02   -.109E+03 -.133E+03 0.230E+02   0.214E+01 0.883E+00 0.100E+00
   0.199E+02 0.220E+03 -.200E+03   -.193E+02 -.219E+03 0.201E+03   -.681E+00 -.665E+00 -.461E+00
   -.677E+02 -.279E+03 0.223E+03   0.846E+02 0.254E+03 -.219E+03   -.169E+02 0.251E+02 -.327E+01
   -.147E+03 0.322E+03 0.170E+03   0.165E+03 -.307E+03 -.151E+03   -.183E+02 -.141E+02 -.187E+02
   -.627E+02 -.472E+02 -.341E+03   0.802E+02 0.555E+02 0.317E+03   -.175E+02 -.838E+01 0.239E+02
   -.639E+02 -.790E+02 0.324E+03   0.815E+02 0.898E+02 -.301E+03   -.175E+02 -.107E+02 -.236E+02
   -.412E+02 -.255E+03 -.190E+03   0.583E+02 0.229E+03 0.187E+03   -.172E+02 0.256E+02 0.329E+01
   -.667E+02 0.321E+03 -.124E+03   0.843E+02 -.305E+03 0.104E+03   -.176E+02 -.157E+02 0.201E+02
   -.641E+02 -.258E+03 -.484E+02   0.778E+02 0.227E+03 0.567E+02   -.137E+02 0.312E+02 -.826E+01
   -.439E+02 0.485E+02 0.247E+03   0.608E+02 -.269E+02 -.226E+03   -.169E+02 -.216E+02 -.208E+02
   -.906E+02 0.204E+03 -.159E+03   0.110E+03 -.201E+03 0.127E+03   -.197E+02 -.217E+01 0.316E+02
   -.493E+02 0.193E+03 0.167E+03   0.664E+02 -.186E+03 -.138E+03   -.171E+02 -.689E+01 -.295E+02
   -.413E+02 -.231E+03 0.653E+02   0.571E+02 0.202E+03 -.732E+02   -.159E+02 0.292E+02 0.797E+01
   -.444E+02 0.651E+02 -.240E+03   0.602E+02 -.433E+02 0.219E+03   -.159E+02 -.218E+02 0.207E+02
   0.652E+02 -.591E+03 -.198E+03   -.993E+02 0.613E+03 0.211E+03   0.340E+02 -.224E+02 -.128E+02
   0.708E+02 0.109E+03 0.569E+03   -.106E+03 -.110E+03 -.592E+03   0.353E+02 0.510E+00 0.228E+02
   -.236E+02 0.268E+03 -.448E+03   -.108E+02 -.279E+03 0.466E+03   0.344E+02 0.118E+02 -.179E+02
   0.678E+02 0.444E+03 0.363E+03   -.103E+03 -.465E+03 -.375E+03   0.351E+02 0.209E+02 0.115E+02
   0.756E+02 -.547E+03 0.191E+03   -.111E+03 0.567E+03 -.203E+03   0.351E+02 -.205E+02 0.117E+02
   0.764E+02 0.122E+03 -.556E+03   -.112E+03 -.123E+03 0.579E+03   0.356E+02 0.370E+00 -.233E+02
   -.472E+02 -.281E+03 0.241E+03   0.650E+02 0.255E+03 -.238E+03   -.178E+02 0.259E+02 -.269E+01
   -.212E+02 0.298E+03 0.135E+03   0.384E+02 -.283E+03 -.114E+03   -.173E+02 -.151E+02 -.204E+02
   -.491E+02 -.208E+03 -.382E+03   0.679E+02 0.223E+03 0.361E+03   -.188E+02 -.153E+02 0.213E+02
   -.585E+02 -.464E+02 0.340E+03   0.760E+02 0.558E+02 -.316E+03   -.175E+02 -.938E+01 -.237E+02
   -.825E+02 -.248E+03 -.215E+03   0.101E+03 0.223E+03 0.212E+03   -.182E+02 0.251E+02 0.268E+01
   -.592E+02 0.340E+03 -.981E+02   0.767E+02 -.325E+03 0.775E+02   -.175E+02 -.148E+02 0.206E+02
   -.267E+02 -.255E+03 -.777E+02   0.431E+02 0.226E+03 0.863E+02   -.164E+02 0.288E+02 -.865E+01
   -.529E+02 -.525E+02 0.332E+03   0.710E+02 0.767E+02 -.313E+03   -.181E+02 -.242E+02 -.196E+02
   0.880E+01 0.125E+03 -.169E+03   0.687E+01 -.118E+03 0.139E+03   -.157E+02 -.696E+01 0.296E+02
   -.350E+02 0.176E+03 0.175E+03   0.500E+02 -.169E+03 -.145E+03   -.150E+02 -.687E+01 -.294E+02
   -.467E+02 -.233E+03 0.105E+03   0.631E+02 0.204E+03 -.114E+03   -.164E+02 0.286E+02 0.915E+01
   -.420E+02 0.688E+02 -.225E+03   0.585E+02 -.472E+02 0.204E+03   -.165E+02 -.216E+02 0.209E+02
   0.854E+02 -.547E+03 -.187E+03   -.121E+03 0.567E+03 0.198E+03   0.353E+02 -.203E+02 -.114E+02
   0.960E+02 0.772E+02 0.619E+03   -.131E+03 -.778E+02 -.643E+03   0.348E+02 0.648E+00 0.236E+02
   0.124E+03 0.401E+03 -.397E+03   -.159E+03 -.421E+03 0.409E+03   0.352E+02 0.200E+02 -.117E+02
   0.928E+02 0.423E+03 0.374E+03   -.129E+03 -.442E+03 -.386E+03   0.358E+02 0.197E+02 0.121E+02
   0.855E+02 -.535E+03 0.224E+03   -.121E+03 0.556E+03 -.236E+03   0.355E+02 -.201E+02 0.116E+02
   0.869E+02 0.122E+03 -.559E+03   -.122E+03 -.122E+03 0.583E+03   0.350E+02 -.243E+00 -.236E+02
   0.153E+03 0.778E+03 -.332E+03   -.165E+03 -.800E+03 0.337E+03   0.125E+02 0.218E+02 -.485E+01
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.240E+02 0.142E+02   0.369E-12 0.341E-12 -.568E-13   -.129E+02 0.240E+02 -.142E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.56786     -0.97974      9.52184        -0.000634      0.002617     -0.000087
      3.19822      1.08065      9.02648        -0.000525     -0.001185     -0.000143
      0.81970     -0.25240      7.61005         0.001064     -0.000135     -0.000329
      3.18988      7.27701      5.47041         0.000721      0.000067      0.000572
      0.84578      6.70047      3.61661        -0.000345     -0.000315     -0.000860
     -1.48043      8.60744      4.05019        -0.000185     -0.000239      0.000694
      5.54478     -0.80980      9.49248        -0.000132     -0.000550     -0.000201
     10.19298      1.10085      9.03307        -0.001100     -0.000341      0.000477
      7.85990     -0.25310      7.61076        -0.001298      0.000483     -0.000372
     10.20390      7.29231      5.44832        -0.000309     -0.000883     -0.000234
      7.88217      6.74496      3.57286         0.000573      0.000383      0.000318
      5.53935      8.62947      4.03687        -0.000004     -0.001383     -0.000145
      2.78741      3.62431      6.36613         0.000399      0.001319      0.001248
      0.43522     -3.90341      6.89321        -0.000526     -0.001440      0.002435
      0.51315      7.82304      0.00590         0.001202     -0.002649      0.000879
     -1.95613      4.32902      7.58923         0.000886      0.001253      0.002813
      2.72352     -3.16782      5.49861        -0.000193      0.000755     -0.000367
      2.65745      6.45855      0.03193         0.000673     -0.001633     -0.000790
      9.80073      3.64186      6.28836        -0.000330     -0.000430     -0.001510
      7.46528     -3.87218      6.73536        -0.000119      0.001765     -0.002297
      5.11076      0.19040     13.03318        -0.000473      0.000599      0.000423
      5.08842      4.40980      7.59992        -0.000234      0.000886     -0.001219
      9.76229     -3.13339      5.48591         0.000052      0.000012      0.000921
      7.48120     -1.22041     13.01447         0.000647      0.000965     -0.000168
      9.98591     -3.83816      9.33425        -0.003759     -0.005477     -0.001107
      6.92314     10.34633      7.96202         0.000694     -0.010626     -0.000345
      8.20701     -4.05271      9.24842        -0.004061      0.000807     -0.010143
      9.26196     -5.45768      9.59238        -0.011540     -0.001282      0.003907
      1.08606      2.80268      7.39379         0.000509      0.001307      0.002133
     -1.25726     -2.58065      7.03224         0.000214     -0.000906      0.002581
      3.38898     -0.23442     11.81867        -0.000519     -0.000785     -0.000605
     -1.18181      7.30137      1.22652         0.001121     -0.002526      0.000108
      3.44014     10.37577      5.69144        -0.000640      0.000949     -0.001522
      1.09381      4.93830      6.16653         0.000209      0.001742      0.002316
      1.74484      3.78684      6.64008         0.001285      0.000735      0.001877
     -0.59023     -3.72434      6.57022        -0.001168     -0.001183      0.002083
     -2.85338     -0.05863     13.05031         0.001520     -0.002641      0.000167
     -0.28862      3.00347      7.75504         0.000847      0.000806      0.002132
      4.39101     -2.36482      6.56331         0.000331      0.001283     -0.000713
      1.98783     -0.58244     11.83647         0.000058     -0.000523      0.000021
      4.36290      6.90125      1.23446         0.000293     -0.000562      0.000388
      2.06166     10.58629      5.33493         0.000367      0.000519     -0.000234
     -0.28638      5.13289      6.52749         0.000889      0.001171      0.002675
     -1.12072      2.03928      8.49445         0.000836      0.001505      0.003301
      3.56236     -1.25810      7.03794         0.000337      0.001475     -0.000480
      1.15878     -0.68830     10.63664        -0.000705     -0.002128     -0.000064
      3.56165      6.71839      2.44579        -0.000369      0.000492      0.000275
      1.23470      9.61697      4.61922        -0.000472      0.000994      0.000895
     -1.11209      6.24407      6.05355        -0.000046     -0.000318      0.001238
     -0.91290      4.17203      7.32182         0.000804      0.001695      0.002622
      3.76743     -3.32065      5.76618        -0.000202      0.001097     -0.000529
      3.70848      6.74166      0.01640         0.000217     -0.001000     -0.000534
      8.11288      2.83817      7.35270        -0.000482      0.000253     -0.001871
      5.76903     -2.56628      6.92851        -0.000326      0.002218     -0.001446
     10.52211     -0.22939     11.80698         0.001627     -0.002011     -0.000269
      5.74951      7.29020      1.23069        -0.000539      0.000995     -0.000178
     10.45591     10.37920      5.75899        -0.000196     -0.000874      0.002805
      8.11939      4.97290      6.12233        -0.000840     -0.000661     -0.003464
      8.76645      3.81680      6.58465        -0.000510      0.000189     -0.002512
      6.42677     -3.71054      6.44990         0.001777      0.001384     -0.001161
      4.05923     -0.09722     13.04548         0.000416      0.000480     -0.000309
      6.74291      3.06509      7.73359         0.000007      0.000104     -0.001691
     11.39958     -2.35749      6.60960        -0.000489     -0.001021      0.001005
      9.15242     -0.68115     11.80452         0.001088     -0.000123     -0.000214
     11.45575      6.86760      1.20804         0.001665     -0.001478      0.000132
      9.09121     10.60317      5.36167         0.000130     -0.000648      0.001189
      6.75084      5.19198      6.51186        -0.000601     -0.000144     -0.002506
      5.91812      2.10290      8.46400         0.000181      0.001157     -0.000860
     10.58220     -1.22194      7.03401         0.001984      0.000304      0.001322
      8.30959     -0.82467     10.61581         0.001025      0.000588     -0.000144
     10.60851      6.73421      2.39656        -0.000440      0.000793     -0.001768
      8.27251      9.64740      4.61131        -0.000185      0.000814      0.000264
      5.93027      6.30917      6.04802        -0.000408      0.001024     -0.001654
      6.12548      4.24138      7.31525        -0.000673     -0.000018     -0.001683
     10.79462     -3.30094      5.78684         0.000264      0.000078      0.001636
      8.51987     -0.89522     13.02718         0.000317     -0.000677     -0.000359
      9.17784     -4.51663      9.03602        -0.004167     -0.003881     -0.001841
      1.73791      1.67995      7.72545         0.000521      0.001699      0.003152
     -0.61577     -1.72716      7.86056         0.000607     -0.002428      0.003178
      4.05183      0.01302     10.68258        -0.001330     -0.002736     -0.001305
     -0.54263      7.58706      2.36743         0.001794     -0.002414     -0.000323
      4.09430      9.25683      5.35983         0.000275      0.001859     -0.002157
      1.75146      5.78871      5.36889         0.000256      0.002208      0.003237
     -0.68165      0.83537      8.70736         0.001593      0.000545      0.002426
      4.05926     -0.46079      7.93430         0.001361      0.001564     -0.000721
      1.69739     -0.46454      9.48963        -0.000260     -0.001624     -0.001011
      4.06728      7.08958      3.58169        -0.000809      0.002724     -0.000575
      1.71711      8.43124      4.40157        -0.001006     -0.000099      0.002245
     -0.62316      7.03933      5.14818        -0.000797      0.000532      0.000707
     -2.28294      2.40577      8.87431         0.002283      0.001097      0.006616
      2.37215     -1.10922      6.59853         0.000425      0.002491      0.000308
     -0.08825     -0.99034     10.76363         0.000707     -0.004366     -0.000237
      2.38439      6.23200      2.36641         0.000253     -0.000150      0.001070
      0.05014      9.92765      4.25558        -0.000555      0.000938      0.000564
     -2.29865      6.40223      6.49696        -0.001331     -0.002561     -0.000165
      8.76182      1.71393      7.66929         0.001015      0.000188     -0.002238
      6.42144     -1.72362      7.74016        -0.000081      0.002306     -0.003038
     -2.81718      0.12627     10.69378         0.003034     -0.003106      0.000982
      6.41794      7.55211      2.35938        -0.000330      0.003922     -0.000196
     -2.88625      9.26484      5.42890         0.000040     -0.002271      0.005282
      8.77212      5.81005      5.30439        -0.001533     -0.002409     -0.005714
      6.40718      0.92329      8.70524         0.001152      0.001119      0.000801
     11.08631     -0.38434      7.88225         0.001680     -0.000046      0.000144
      8.78101     -0.41948      9.47776         0.001441      0.002080      0.000111
     11.08117      7.12695      3.54317        -0.000440      0.002379     -0.000949
      8.76697      8.47197      4.36037         0.000639      0.000781     -0.001322
      6.42047      7.09988      5.14126         0.000463      0.001019     -0.000716
      4.73091      2.41192      8.82176         0.000042      0.001049     -0.001729
      9.39831     -1.07756      6.57284         0.000584      0.001611      0.000021
      7.12222     -1.28566     10.71182         0.001303     -0.000047     -0.001845
      9.42123      6.27689      2.29784        -0.000227      0.003771     -0.002642
      7.08756      9.95487      4.24805         0.000742      0.001096      0.001309
      4.74808      6.47072      6.50312         0.000673      0.002148     -0.001582
     11.63410     -2.36456      9.80499        -0.001670     -0.000262     -0.002610
 -----------------------------------------------------------------------------------
    total drift:                               -0.011874     -0.003569      0.000775


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -880.70555613 eV

  energy  without entropy=     -880.70555613  energy(sigma->0) =     -880.70555613
 


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


    POTLOK:  cpu time    0.4179: real time    0.4179


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


 stress matrix after NEB project (eV)
     -2.46992     -0.83300      0.51402
     -0.83300     -0.17237     -0.39420
      0.51402     -0.39420     -1.45196
  FORCES: max atom, RMS     0.012251    0.003179
  FORCE total and by dimension    0.033938    0.011540
  Stress total and by dimension    3.235032    2.469922
 writing wavefunctions
     LOOP+:  cpu time  210.1933: real time  210.6606
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.308   6.363   5.039  11.710
  2        0.205   6.190   4.949  11.343
  3        0.205   6.188   4.947  11.340
  4        0.202   6.185   4.946  11.333
  5        0.204   6.187   4.947  11.338
  6        0.204   6.188   4.942  11.334
  7        0.199   6.182   4.945  11.326
  8        0.208   6.194   4.948  11.350
  9        0.204   6.189   4.945  11.338
 10        0.203   6.185   4.946  11.334
 11        0.201   6.184   4.945  11.329
 12        0.201   6.185   4.946  11.332
 13        0.637   0.046   0.000   0.684
 14        0.637   0.046   0.000   0.684
 15        0.638   0.047   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   0.047   0.000   0.684
 21        0.637   0.046   0.000   0.683
 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        0.632   0.046   0.000   0.678
 26        0.643   0.043   0.000   0.686
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.684
 29        0.856   1.703   0.000   2.559
 30        0.855   1.697   0.000   2.552
 31        0.854   1.698   0.000   2.552
 32        0.855   1.699   0.000   2.554
 33        0.855   1.701   0.000   2.557
 34        0.855   1.700   0.000   2.555
 35        0.868   1.797   0.000   2.665
 36        0.868   1.790   0.000   2.658
 37        0.869   1.789   0.000   2.658
 38        0.858   1.801   0.000   2.660
 39        0.859   1.807   0.000   2.666
 40        0.857   1.802   0.000   2.660
 41        0.859   1.805   0.000   2.664
 42        0.859   1.808   0.000   2.667
 43        0.858   1.804   0.000   2.662
 44        0.859   1.686   0.000   2.545
 45        0.861   1.690   0.000   2.551
 46        0.860   1.691   0.000   2.551
 47        0.861   1.692   0.000   2.553
 48        0.861   1.691   0.000   2.551
 49        0.860   1.689   0.000   2.550
 50        0.878   1.763   0.000   2.642
 51        0.879   1.767   0.000   2.646
 52        0.878   1.766   0.000   2.644
 53        0.856   1.702   0.000   2.557
 54        0.855   1.700   0.000   2.555
 55        0.853   1.692   0.000   2.546
 56        0.855   1.700   0.000   2.555
 57        0.854   1.695   0.000   2.549
 58        0.855   1.700   0.000   2.556
 59        0.869   1.797   0.000   2.666
 60        0.869   1.798   0.000   2.667
 61        0.869   1.797   0.000   2.665
 62        0.859   1.806   0.000   2.664
 63        0.860   1.808   0.000   2.669
 64        0.858   1.799   0.000   2.657
 65        0.859   1.804   0.000   2.662
 66        0.858   1.804   0.000   2.662
 67        0.859   1.806   0.000   2.665
 68        0.860   1.689   0.000   2.549
 69        0.861   1.693   0.000   2.555
 70        0.861   1.689   0.000   2.550
 71        0.860   1.687   0.000   2.547
 72        0.860   1.688   0.000   2.548
 73        0.861   1.690   0.000   2.551
 74        0.879   1.766   0.000   2.644
 75        0.879   1.767   0.000   2.646
 76        0.879   1.766   0.000   2.645
 77        0.841   1.807   0.000   2.648
 78        1.550   3.578   0.000   5.128
 79        1.552   3.559   0.000   5.110
 80        1.549   3.573   0.000   5.123
 81        1.550   3.570   0.000   5.120
 82        1.550   3.573   0.000   5.123
 83        1.550   3.571   0.000   5.121
 84        1.564   3.585   0.000   5.149
 85        1.564   3.598   0.000   5.162
 86        1.566   3.601   0.000   5.168
 87        1.565   3.596   0.000   5.161
 88        1.564   3.599   0.000   5.163
 89        1.564   3.597   0.000   5.161
 90        1.569   3.582   0.000   5.151
 91        1.567   3.579   0.000   5.146
 92        1.569   3.566   0.000   5.135
 93        1.568   3.579   0.000   5.147
 94        1.568   3.579   0.000   5.147
 95        1.568   3.578   0.000   5.146
 96        1.551   3.573   0.000   5.124
 97        1.550   3.573   0.000   5.123
 98        1.555   3.548   0.000   5.103
 99        1.549   3.572   0.000   5.122
100        1.550   3.568   0.000   5.118
101        1.550   3.572   0.000   5.122
102        1.564   3.596   0.000   5.160
103        1.568   3.591   0.000   5.158
104        1.564   3.603   0.000   5.167
105        1.563   3.598   0.000   5.161
106        1.564   3.597   0.000   5.161
107        1.564   3.597   0.000   5.161
108        1.568   3.577   0.000   5.145
109        1.568   3.578   0.000   5.146
110        1.567   3.578   0.000   5.145
111        1.568   3.576   0.000   5.144
112        1.568   3.577   0.000   5.145
113        1.567   3.580   0.000   5.147
114        1.603   3.308   0.000   4.911
------------------------------------------------
tot      112.760 292.884  59.444 465.087
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.016   2.570   2.597
  2        0.028   0.036   4.314   4.377
  3       -0.030  -0.034  -4.327  -4.391
  4        0.028   0.034   4.326   4.388
  5       -0.029  -0.034  -4.322  -4.384
  6        0.029   0.033   4.306   4.368
  7       -0.028  -0.034  -4.333  -4.395
  8       -0.029  -0.034  -4.309  -4.373
  9        0.028   0.034   4.310   4.373
 10       -0.029  -0.033  -4.325  -4.386
 11        0.028   0.034   4.327   4.388
 12       -0.028  -0.034  -4.328  -4.390
 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  -0.000   0.000  -0.000
 26        0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.004   0.000  -0.004
 30       -0.001  -0.002   0.000  -0.003
 31       -0.001  -0.002   0.000  -0.003
 32       -0.001  -0.001   0.000  -0.002
 33       -0.001  -0.001   0.000  -0.002
 34        0.000  -0.004   0.000  -0.004
 35       -0.000   0.004   0.000   0.004
 36       -0.000  -0.004   0.000  -0.004
 37       -0.000  -0.008   0.000  -0.008
 38       -0.000   0.003   0.000   0.003
 39        0.000   0.002   0.000   0.002
 40       -0.001  -0.003   0.000  -0.004
 41        0.000   0.002   0.000   0.002
 42       -0.000  -0.002   0.000  -0.002
 43        0.001   0.005   0.000   0.006
 44       -0.003  -0.014   0.000  -0.017
 45       -0.002  -0.011   0.000  -0.013
 46        0.002   0.010   0.000   0.012
 47       -0.002  -0.012   0.000  -0.014
 48        0.002   0.012   0.000   0.014
 49       -0.002  -0.011   0.000  -0.013
 50       -0.000  -0.005   0.000  -0.005
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.002   0.000   0.002
 54        0.001   0.002   0.000   0.003
 55        0.000   0.002   0.000   0.002
 56        0.001   0.001   0.000   0.002
 57        0.001   0.000   0.000   0.001
 58       -0.000   0.003   0.000   0.003
 59        0.000  -0.004   0.000  -0.004
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.001  -0.006   0.000  -0.006
 63       -0.000  -0.001   0.000  -0.002
 64        0.000  -0.001   0.000  -0.001
 65       -0.000  -0.006   0.000  -0.006
 66        0.000   0.002   0.000   0.002
 67       -0.001  -0.006   0.000  -0.007
 68        0.002   0.011   0.000   0.013
 69        0.001   0.010   0.000   0.011
 70       -0.002  -0.013   0.000  -0.015
 71        0.002   0.012   0.000   0.014
 72       -0.002  -0.012   0.000  -0.014
 73        0.002   0.011   0.000   0.013
 74        0.000   0.004   0.000   0.004
 75        0.000  -0.000   0.000  -0.000
 76        0.000   0.001   0.000   0.001
 77       -0.000  -0.002   0.000  -0.002
 78       -0.001   0.002   0.000   0.001
 79       -0.002  -0.012   0.000  -0.014
 80        0.000  -0.005   0.000  -0.005
 81        0.000  -0.006   0.000  -0.006
 82        0.000  -0.007   0.000  -0.007
 83       -0.000   0.003   0.000   0.003
 84       -0.005  -0.027   0.000  -0.032
 85        0.001   0.015   0.000   0.016
 86       -0.001  -0.020   0.000  -0.021
 87        0.001   0.014   0.000   0.014
 88       -0.001  -0.014   0.000  -0.015
 89        0.001   0.015   0.000   0.016
 90       -0.003  -0.027   0.000  -0.030
 91       -0.003  -0.025   0.000  -0.028
 92        0.001  -0.006   0.000  -0.005
 93       -0.003  -0.025   0.000  -0.028
 94        0.003   0.026   0.000   0.029
 95       -0.003  -0.025   0.000  -0.028
 96        0.000  -0.002   0.000  -0.002
 97       -0.001   0.004   0.000   0.003
 98       -0.001  -0.010   0.000  -0.011
 99       -0.000   0.007   0.000   0.006
100       -0.000   0.003   0.000   0.003
101        0.000  -0.003   0.000  -0.003
102       -0.001  -0.016   0.000  -0.017
103       -0.000  -0.009   0.000  -0.010
104        0.001   0.014   0.000   0.015
105       -0.001  -0.014   0.000  -0.015
106        0.001   0.014   0.000   0.014
107       -0.001  -0.016   0.000  -0.016
108        0.003   0.026   0.000   0.029
109        0.003   0.025   0.000   0.028
110       -0.003  -0.028   0.000  -0.032
111        0.003   0.024   0.000   0.028
112       -0.003  -0.026   0.000  -0.029
113        0.003   0.025   0.000   0.028
114        0.002   0.155   0.000   0.157
------------------------------------------------
tot       -0.033  -0.005  -1.790  -1.828
 

 total amount of memory used by VASP on root node   204983. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30671. kBytes
   fftplans  :      10151. kBytes
   grid      :      29418. kBytes
   one-center:        373. kBytes
   wavefun   :     104370. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      293.349
                            User time (sec):      291.054
                          System time (sec):        2.295
                         Elapsed time (sec):      295.441
  
                   Maximum memory used (kb):      418596.
                   Average memory used (kb):           0.
  
                          Minor page faults:       120895
                          Major page faults:            7
                 Voluntary context switches:         9436
