 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.06  08:50:56
 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 Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     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=           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
  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
    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 Ti_sv 26Sep2005               :
 energy of atom  1       EATOM=-1588.0892
 kinetic energy error for atom=    0.0042 (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: Ti  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ti  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.473  0.259  0.750- 105 1.85  96 1.99 100 1.99  81 1.99  91 2.00
   2  0.238  0.521  0.751- 107 1.83  97 1.97  90 1.99  99 2.00  82 2.00 105 2.13
   3  0.266  0.259  0.751- 105 1.87  98 1.99  83 1.99 101 2.00  92 2.00
   4  0.527  0.733  0.250- 106 1.87 103 1.99  88 1.99  93 1.99  84 2.00
   5  0.734  0.527  0.250- 106 1.86 102 1.99  87 1.99  94 2.00  85 2.00
   6  0.759  0.763  0.252- 108 1.83  95 1.95  86 1.98  89 2.01 104 2.03 106 2.12
   7  0.623  0.322  0.562-  33 1.09
   8  0.053  0.621  0.563-  34 1.09
   9  0.324  0.049  0.562-  35 1.09
  10  0.377  0.674  0.060-  36 1.09
  11  0.946  0.379  0.063-  37 1.09
  12  0.678  0.946  0.063-  38 1.09
  13  0.676  0.375  0.440-  39 1.09
  14  0.377  0.943  0.439-  40 1.09
  15  0.945  0.676  0.441-  41 1.09
  16  0.324  0.620  0.938-  42 1.09
  17  0.625  0.051  0.940-  43 1.09
  18  0.054  0.324  0.941-  44 1.09
  19  0.374  0.674  0.439-  45 1.09
  20  0.947  0.375  0.439-  46 1.09
  21  0.676  0.948  0.437-  47 1.09
  22  0.623  0.319  0.940-  48 1.09
  23  0.050  0.625  0.937-  49 1.09
  24  0.325  0.048  0.939-  50 1.09
  25  0.321  0.621  0.561-  51 1.09
  26  0.624  0.052  0.560-  52 1.09
  27  0.056  0.320  0.560-  53 1.09
  28  0.677  0.372  0.062-  54 1.09
  29  0.378  0.941  0.061-  55 1.09
  30  0.943  0.679  0.059-  56 1.09
  31  0.192  0.710  0.715- 107 0.97
  32  0.908  0.802  0.218- 108 0.97
  33  0.569  0.399  0.535-   7 1.09  39 1.39  58 1.41
  34  0.030  0.568  0.535-   8 1.09  41 1.39  60 1.41
  35  0.401  0.025  0.534-   9 1.09  40 1.38  62 1.41
  36  0.430  0.596  0.034-  10 1.09  42 1.38  64 1.41
  37  0.970  0.432  0.035-  11 1.09  44 1.39  66 1.41
  38  0.601  0.968  0.035-  12 1.09  43 1.38  68 1.41
  39  0.599  0.428  0.467-  13 1.09  33 1.39  70 1.41
  40  0.430  0.967  0.466-  14 1.09  35 1.38  72 1.41
  41  0.970  0.598  0.467-  15 1.09  34 1.39  74 1.41
  42  0.401  0.567  0.966-  16 1.09  36 1.38  76 1.41
  43  0.572  0.026  0.967-  17 1.09  38 1.38  78 1.41
  44  0.029  0.401  0.967-  18 1.09  37 1.39  80 1.41
  45  0.428  0.597  0.466-  19 1.09  51 1.38  70 1.41
  46  0.971  0.428  0.466-  20 1.09  53 1.39  74 1.41
  47  0.599  0.970  0.465-  21 1.09  52 1.38  72 1.41
  48  0.570  0.396  0.967-  22 1.09  54 1.39  76 1.41
  49  0.027  0.572  0.965-  23 1.09  56 1.39  80 1.41
  50  0.402  0.024  0.966-  24 1.09  55 1.38  78 1.41
  51  0.399  0.568  0.534-  25 1.09  45 1.38  58 1.41
  52  0.570  0.027  0.533-  26 1.09  47 1.38  62 1.41
  53  0.031  0.398  0.534-  27 1.09  46 1.39  60 1.41
  54  0.600  0.426  0.034-  28 1.09  48 1.39  64 1.41
  55  0.432  0.966  0.034-  29 1.09  50 1.38  68 1.41
  56  0.968  0.602  0.033-  30 1.09  49 1.39  66 1.41
  57  0.435  0.437  0.640-  99 1.28  81 1.29  58 1.47
  58  0.469  0.468  0.569-  33 1.41  51 1.41  57 1.47
  59  0.126  0.436  0.640-  82 1.28 101 1.29  60 1.47
  60  0.061  0.467  0.569-  53 1.41  34 1.41  59 1.47
  61  0.439  0.120  0.639-  83 1.29 100 1.29  62 1.46
  62  0.471  0.056  0.569-  52 1.41  35 1.41  61 1.46
  63  0.563  0.559  0.139-  84 1.29 102 1.29  64 1.46
  64  0.530  0.526  0.069-  36 1.41  54 1.41  63 1.46
  65  0.874  0.566  0.140- 104 1.28  85 1.29  66 1.47
  66  0.939  0.532  0.069-  37 1.41  56 1.41  65 1.47
  67  0.564  0.873  0.140-  86 1.28 103 1.29  68 1.47
  68  0.531  0.937  0.069-  55 1.41  38 1.41  67 1.47
  69  0.561  0.560  0.362-  87 1.29  93 1.29  70 1.46
  70  0.528  0.527  0.432-  45 1.41  39 1.41  69 1.46
  71  0.563  0.875  0.360-  95 1.29  88 1.29  72 1.46
  72  0.530  0.939  0.431-  40 1.41  47 1.41  71 1.46
  73  0.873  0.564  0.362-  89 1.28  94 1.29  74 1.48
  74  0.940  0.529  0.432-  46 1.41  41 1.41  73 1.48
  75  0.436  0.435  0.861-  90 1.28  96 1.29  76 1.47
  76  0.470  0.466  0.932-  48 1.41  42 1.41  75 1.47
  77  0.439  0.121  0.862-  91 1.29  98 1.29  78 1.46
  78  0.472  0.055  0.932-  43 1.41  50 1.41  77 1.46
  79  0.124  0.439  0.861-  97 1.29  92 1.29  80 1.47
  80  0.058  0.471  0.931-  44 1.41  49 1.41  79 1.47
  81  0.497  0.343  0.668-  57 1.29   1 1.99
  82  0.150  0.503  0.669-  59 1.28   2 2.00
  83  0.345  0.151  0.669-  61 1.29   3 1.99
  84  0.499  0.652  0.168-  63 1.29   4 2.00
  85  0.843  0.504  0.169-  65 1.29   5 2.00
  86  0.656  0.850  0.170-  67 1.28   6 1.98
  87  0.655  0.497  0.332-  69 1.29   5 1.99
  88  0.503  0.840  0.332-  71 1.29   4 1.99
  89  0.847  0.656  0.334-  73 1.28   6 2.01
  90  0.344  0.502  0.833-  75 1.28   2 1.99
  91  0.502  0.151  0.832-  77 1.29   1 2.00
  92  0.158  0.344  0.833-  79 1.29   3 2.00
  93  0.497  0.653  0.332-  69 1.29   4 1.99
  94  0.842  0.501  0.332-  73 1.29   5 2.00
  95  0.655  0.852  0.330-  71 1.29   6 1.95
  96  0.498  0.341  0.832-  75 1.29   1 1.99
  97  0.148  0.506  0.830-  79 1.29   2 1.97
  98  0.345  0.151  0.833-  77 1.29   3 1.99
  99  0.344  0.505  0.670-  57 1.28   2 2.00
 100  0.502  0.151  0.668-  61 1.29   1 1.99
 101  0.158  0.342  0.669-  59 1.29   3 2.00
 102  0.656  0.495  0.168-  63 1.29   5 1.99
 103  0.503  0.840  0.169-  67 1.29   4 1.99
 104  0.851  0.657  0.169-  65 1.28   6 2.03
 105  0.325  0.350  0.750-   1 1.85   3 1.87   2 2.13
 106  0.677  0.675  0.250-   5 1.86   4 1.87   6 2.12
 107  0.172  0.667  0.747-  31 0.97   2 1.83
 108  0.843  0.826  0.248-  32 0.97   6 1.83
 

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
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 -0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034941 -0.020303  0.000054      1.000000
 -0.034842 -0.020005  0.000025      1.000000
  0.000099 -0.040307  0.000079      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20736
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  26  48  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.57, 12.50, 13.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.14, 24.99, 26.81 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   106 NGY =  107 NGZ =  129
 SYSTEM =  unknown system                          
 POSCAR =  Ti  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.  26.56 26.71 32.29*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=  -0.466E-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 =  47.88  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     458.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.58       192.87
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.866694  1.637814 10.220124  0.751158
  Thomas-Fermi vector in A             =   1.985120
 
 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           61
 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 :     3086.69
      direct lattice vectors                 reciprocal lattice vectors
     7.112164623-12.387342000  0.017061000     0.069881507 -0.040605109  0.000107890
    -7.218127670-12.422380188  0.014230000    -0.069684433 -0.040009093  0.000049395
     0.007132937 -0.033861205-17.363992785     0.000011555 -0.000072685 -0.057590294

  length of vectors
    14.283886674 14.367223082 17.364027266     0.080822098  0.080353283  0.057590341


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3086.69
      direct lattice vectors                 reciprocal lattice vectors
     7.112164623-12.387342000  0.017061000     0.069881507 -0.040605109  0.000107890
    -7.218127670-12.422380188  0.014230000    -0.069684433 -0.040009093  0.000049395
     0.007132937 -0.033861205-17.363992785     0.000011555 -0.000072685 -0.057590294

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03494075 -0.02030255  0.00005394       0.250
  -0.03484222 -0.02000455  0.00002470       0.250
   0.00009854 -0.04030710  0.00007864       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000 -0.00000000  0.00000000       0.250
  -0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.47347343  0.25897173  0.75004311
   0.23780403  0.52084538  0.75102881
   0.26580522  0.25934928  0.75084375
   0.52663073  0.73297662  0.25016108
   0.73412048  0.52677238  0.25019193
   0.75905235  0.76295994  0.25192749
   0.62270749  0.32188502  0.56203977
   0.05332779  0.62074009  0.56291678
   0.32360015  0.04864355  0.56186865
   0.37728711  0.67355249  0.06026042
   0.94611038  0.37867720  0.06275459
   0.67752663  0.94571056  0.06289952
   0.67627826  0.37504169  0.43971942
   0.37667940  0.94306862  0.43933653
   0.94530630  0.67554470  0.44075294
   0.32382293  0.62011553  0.93805723
   0.62470544  0.05087099  0.94005291
   0.05421225  0.32359733  0.94076114
   0.37416226  0.67389279  0.43889923
   0.94665999  0.37546433  0.43850305
   0.67590499  0.94781878  0.43732908
   0.62312367  0.31867424  0.93975827
   0.05012056  0.62514492  0.93651737
   0.32485732  0.04757833  0.93898677
   0.32082484  0.62078595  0.56122733
   0.62350599  0.05194203  0.56035653
   0.05613409  0.31997477  0.55991908
   0.67690448  0.37218328  0.06173666
   0.37843325  0.94112441  0.06121107
   0.94334288  0.67940763  0.05904416
   0.19156060  0.71004292  0.71498429
   0.90829941  0.80205981  0.21802934
   0.56908749  0.39869860  0.53462546
   0.02952630  0.56785257  0.53503963
   0.40078873  0.02538151  0.53436437
   0.43018789  0.59602107  0.03352402
   0.96974985  0.43171984  0.03481678
   0.60078573  0.96826175  0.03502872
   0.59853930  0.42789753  0.46670376
   0.42994540  0.96740718  0.46630010
   0.96997276  0.59807345  0.46749151
   0.40076938  0.56668528  0.96578717
   0.57166609  0.02617725  0.96697378
   0.02917876  0.40142292  0.96702471
   0.42772201  0.59704198  0.46627601
   0.97077597  0.42833449  0.46608276
   0.59919884  0.97013098  0.46522813
   0.57006085  0.39610290  0.96660673
   0.02702605  0.57187201  0.96474521
   0.40211233  0.02415198  0.96635632
   0.39854356  0.56788107  0.53424063
   0.57032368  0.02748926  0.53345573
   0.03100253  0.39778887  0.53354431
   0.59965321  0.42552133  0.03434267
   0.43155143  0.96568657  0.03423201
   0.96830735  0.60166635  0.03270861
   0.43519965  0.43708526  0.64007655
   0.46874887  0.46837634  0.56934038
   0.12587887  0.43606121  0.63988294
   0.06058938  0.46747437  0.56892018
   0.43855110  0.12046845  0.63915693
   0.47075778  0.05586568  0.56901697
   0.56270881  0.55864164  0.13864552
   0.52997321  0.52575369  0.06876260
   0.87437449  0.56588693  0.14002657
   0.93906552  0.53200340  0.06868477
   0.56444381  0.87313617  0.14034069
   0.53116022  0.93720074  0.06948278
   0.56082038  0.56005323  0.36153653
   0.52815620  0.52735589  0.43156233
   0.56322900  0.87453405  0.36045246
   0.52956161  0.93901254  0.43083161
   0.87310006  0.56398738  0.36192779
   0.93964145  0.52880039  0.43236865
   0.43598542  0.43518654  0.86107045
   0.47025130  0.46633688  0.93151956
   0.43885220  0.12052121  0.86197239
   0.47186248  0.05498517  0.93178298
   0.12417308  0.43887260  0.86066804
   0.05842242  0.47118755  0.93117303
   0.49697024  0.34260857  0.66848589
   0.14992442  0.50341430  0.66894127
   0.34489128  0.15051503  0.66917017
   0.49948504  0.65226986  0.16785561
   0.84252135  0.50364516  0.16887194
   0.65561081  0.85039177  0.17024866
   0.65489436  0.49707711  0.33220162
   0.50323384  0.83952225  0.33181723
   0.84700167  0.65648338  0.33443820
   0.34360631  0.50224572  0.83263046
   0.50223351  0.15087352  0.83232617
   0.15834996  0.34419466  0.83275141
   0.49719757  0.65335900  0.33193575
   0.84230552  0.50149075  0.33208069
   0.65479838  0.85184977  0.33037409
   0.49823737  0.34146224  0.83161572
   0.14775944  0.50635333  0.83044128
   0.34464566  0.15108175  0.83285395
   0.34386325  0.50468632  0.66988385
   0.50226946  0.15077184  0.66835461
   0.15787837  0.34220892  0.66883022
   0.65646592  0.49527168  0.16830735
   0.50278317  0.83991890  0.16895423
   0.85081556  0.65682521  0.16934540
   0.32494182  0.34964007  0.74960808
   0.67657204  0.67458799  0.24961381
   0.17150049  0.66732088  0.74690494
   0.84305518  0.82562788  0.24818209
 
 position of ions in cartesian coordinates  (Angst):
   1.50348000 -9.10752000-13.01198000
  -2.06287000 -9.44133000-13.02939000
   0.02379000 -6.53978000-13.02942000
  -1.54345000-15.63734000 -4.32438000
   1.42066000-15.64604000 -4.32431000
  -0.10684000-18.88895000 -4.35066000
   2.10940000-11.73130000 -9.74405000
  -4.09729000 -8.39072000 -9.76474000
   1.95439000 -4.63184000 -9.75007000
  -2.17803000-13.04275000 -1.03034000
   3.99600000-16.42599000 -1.06814000
  -2.00713000-20.14286000 -1.06717000
   2.10584000-13.05109000 -7.61841000
  -4.12505000-16.39609000 -7.60879000
   1.85015000-20.11663000 -7.62749000
  -2.16630000-11.74638000-16.27407000
   4.08252000 -8.40221000-16.31169000
  -1.94349000 -4.72325000-16.32984000
  -2.20001000-13.02109000 -7.60507000
   4.02578000-16.40561000 -7.59267000
  -2.03121000-20.16164000 -7.56876000
   2.13823000-11.70936000-16.30279000
  -4.14923000 -8.41836000-16.25193000
   1.97371000 -4.64695000-16.29834000
  -2.19515000-11.70481000 -9.73084000
   4.06355000 -8.38780000 -9.71865000
  -1.90639000 -4.68916000 -9.71692000
   2.12823000-13.01054000 -1.05515000
  -4.10124000-16.38086000 -1.04302000
   1.80558000-20.12737000 -0.99948000
  -3.75767000-11.21756000-12.40161000
   0.67216000-21.22229000 -3.75895000
   1.17340000-12.02037000 -9.26785000
  -3.88502000 -7.43795000 -9.28184000
   2.67108000 -5.29810000 -9.27150000
  -1.24235000-12.73402000 -0.56629000
   3.78106000-17.37679000 -0.58187000
  -2.71590000-19.47144000 -0.58421000
   1.17162000-12.74562000 -8.08754000
  -3.92170000-17.35917000 -8.07573000
   2.58497000-19.46071000 -8.09246000
  -1.23318000-12.03675000-16.75502000
   3.88373000 -7.43935000-16.78040000
  -2.68310000 -5.38082000-16.78520000
  -1.26417000-12.73081000 -8.08062000
   3.81587000-17.36205000 -8.07040000
  -2.73761000-19.48957000 -8.05419000
   1.20214000-12.01481000-16.76879000
  -3.92875000 -7.47146000-16.74323000
   2.69245000 -5.31385000-16.77260000
  -1.26072000-12.00942000 -9.26167000
   3.86162000 -7.42434000 -9.25280000
  -2.64699000 -5.34359000 -9.25827000
   1.19361000-12.71526000 -0.58004000
  -3.90094000-17.34306000 -0.57330000
   2.54409000-19.46999000 -0.54287000
  -0.05516000-10.84228000-11.10064000
  -0.04292000-11.64418000 -9.87136000
  -2.24771000 -6.99789000-11.10257000
  -2.93931000 -6.57695000 -9.87104000
   2.25405000 -6.95063000-11.08912000
   2.94892000 -6.54469000 -9.87158000
  -0.02928000-13.91482000 -2.38989000
  -0.02521000-13.09840000 -1.17747000
   2.13505000-17.86558000 -2.40845000
   2.83921000-18.24360000 -1.16905000
  -2.28699000-17.84314000 -2.41482000
  -2.98664000-18.22428000 -1.18410000
  -0.05131000-13.91651000 -6.26018000
  -0.04711000-13.10808000 -7.47713000
  -2.30415000-17.85291000 -6.23684000
  -3.00851000-18.23922000 -7.45856000
   2.14128000-17.83371000 -6.26159000
   2.86902000-18.22326000 -7.48409000
  -0.03429000-10.83591000-14.93799000
  -0.01493000-11.64972000-16.16024000
   2.25740000 -6.96256000-14.95808000
   2.96572000 -6.55972000-16.17064000
  -2.27856000 -7.01916000-14.93627000
  -2.97894000 -6.60850000-16.16118000
   1.06631000-10.43479000-11.59423000
  -2.56265000 -8.13342000-11.60577000
   1.37126000 -6.16470000-11.61144000
  -1.15455000-14.29572000 -2.89684000
   2.35798000-16.69879000 -2.91075000
  -1.47421000-18.69093000 -2.93291000
   1.07212000-14.29853000 -5.75010000
  -2.47833000-16.67383000 -5.74114000
   1.28782000-18.65851000 -5.78339000
  -1.17555000-10.52365000-14.44478000
   2.48888000 -8.12373000-14.44179000
  -1.35229000 -6.26545000-14.45229000
  -1.17751000-14.28647000 -5.74595000
   2.37316000-16.67488000 -5.74474000
  -1.48937000-18.70440000 -5.71332000
   1.08476000-10.44177000-14.42681000
  -2.59811000 -8.14858000-14.41005000
   1.36659000 -6.17424000-14.45364000
  -1.19250000-10.55164000-11.61881000
   2.48870000 -8.11736000-11.59459000
  -1.34248000 -6.22939000-11.60600000
   1.09516000-14.29002000 -2.90424000
  -2.48556000-16.66766000 -2.91319000
   1.31130000-18.70441000 -2.91665000
  -0.20736000 -8.39391000-13.00567000
  -0.05559000-16.76937000 -4.31315000
  -3.59174000-10.43944000-12.95683000
   0.03823000-20.70788000 -4.28330000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83137
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83066
 k-point  3 :  -0.0000 0.5000 0.0000  plane waves:   83188
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   83132

 maximum and minimum number of plane-waves per node :      8354     8290

 maximum number of plane-waves:     83188
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 108
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

 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   199196. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33546. kBytes
   fftplans  :      10678. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93765. kBytes
 
     INWAV:  cpu time    9.7182: real time    9.7292
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          810 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0075: real time    0.0075


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


    POTLOK:  cpu time    0.4186: real time    0.4188
    SETDIJ:  cpu time    0.0246: real time    0.0247
    TRIAL :  cpu time   12.7235: real time   12.7283
    CORREC:  cpu time    3.8693: real time    3.8705
    CHARGE:  cpu time    0.8692: real time    0.8695
    --------------------------------------------
      LOOP:  cpu time   17.9342: real time   17.9410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7962528E+03  (-0.5543985E-06)
 number of electron     457.9999991 magnetization       1.9999999
 augmentation part       45.0289599 magnetization       0.8283639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.64141337
  Ewald energy   TEWEN  =     22213.37189511
  -Hartree energ DENC   =    -47738.75448226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1893.24552565
  PAW double counting   =     44505.16284073   -44466.77148619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6550.49018947
  atomic energy  EATOM  =     29022.34166845
  ---------------------------------------------------
  free energy    TOTEN  =      -796.25281462 eV

  energy without entropy =     -796.25281462  energy(sigma->0) =     -796.25281462


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




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


    POTLOK:  cpu time    0.4145: real time    0.4147
    SETDIJ:  cpu time    0.0390: real time    0.0390
    TRIAL :  cpu time   12.6917: real time   12.6956
    CORREC:  cpu time    3.8474: real time    3.8485
    CHARGE:  cpu time    0.8529: real time    0.8532
    --------------------------------------------
      LOOP:  cpu time   17.8461: real time   17.8520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5482943E-06  (-0.2893007E-06)
 number of electron     457.9999991 magnetization       1.9999999
 augmentation part       45.0289552 magnetization       0.8283650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.64141337
  Ewald energy   TEWEN  =     22213.37189511
  -Hartree energ DENC   =    -47738.75828358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1893.24540182
  PAW double counting   =     44505.16802144   -44466.77664929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6550.48628249
  atomic energy  EATOM  =     29022.34166845
  ---------------------------------------------------
  free energy    TOTEN  =      -796.25281517 eV

  energy without entropy =     -796.25281517  energy(sigma->0) =     -796.25281517


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


  average scaling for gradient   1.0102


 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -83.9660       2 -84.2790       3 -83.8929       4 -83.9258       5 -83.9252
       6 -84.2819       7 -40.0486       8 -39.9728       9 -40.0373      10 -40.0322
      11 -40.0663      12 -39.9624      13 -40.0413      14 -40.0410      15 -39.9581
      16 -39.9603      17 -40.0113      18 -40.0747      19 -40.0602      20 -40.0586
      21 -39.9420      22 -40.0403      23 -39.9959      24 -40.0333      25 -40.0833
      26 -39.9964      27 -40.0592      28 -40.0373      29 -40.0338      30 -40.0719
      31 -42.3691      32 -42.3564      33 -56.8779      34 -56.8349      35 -56.8583
      36 -56.8542      37 -56.9059      38 -56.8185      39 -56.8782      40 -56.8550
      41 -56.8332      42 -56.8269      43 -56.8397      44 -56.9074      45 -56.8811
      46 -56.8944      47 -56.8056      48 -56.8671      49 -56.8690      50 -56.8579
      51 -56.8829      52 -56.8247      53 -56.8921      54 -56.8704      55 -56.8520
      56 -56.8874      57 -59.7248      58 -57.1575      59 -59.7355      60 -57.1672
      61 -59.6894      62 -57.1369      63 -59.7127      64 -57.1666      65 -59.7572
      66 -57.1806      67 -59.6873      68 -57.1258      69 -59.7000      70 -57.1757
      71 -59.7078      72 -57.1327      73 -59.7550      74 -57.1618      75 -59.7115
      76 -57.1366      77 -59.6971      78 -57.1486      79 -59.7721      80 -57.1972
      81 -78.6958      82 -78.6509      83 -78.7148      84 -78.7194      85 -78.6930
      86 -78.6715      87 -78.7202      88 -78.7159      89 -78.6204      90 -78.6524
      91 -78.7077      92 -78.7357      93 -78.7162      94 -78.6993      95 -78.7980
      96 -78.6893      97 -78.7895      98 -78.7214      99 -78.6797     100 -78.7100
     101 -78.6922     102 -78.7332     103 -78.6899     104 -78.6244     105 -78.5902
     106 -78.6045     107 -77.8214     108 -77.8214
 
 
 
 E-fermi :  -1.3823     XC(G=0):  -4.0966     alpha+bet : -3.0165


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.1082      1.00000
      2     -60.1067      1.00000
      3     -60.0890      1.00000
      4     -60.0853      1.00000
      5     -60.0745      1.00000
      6     -60.0723      1.00000
      7     -36.7252      1.00000
      8     -36.7231      1.00000
      9     -36.5306      1.00000
     10     -36.5282      1.00000
     11     -36.4930      1.00000
     12     -36.4920      1.00000
     13     -36.3671      1.00000
     14     -36.3621      1.00000
     15     -36.3353      1.00000
     16     -36.3228      1.00000
     17     -36.3109      1.00000
     18     -36.3059      1.00000
     19     -36.2914      1.00000
     20     -36.2908      1.00000
     21     -36.2545      1.00000
     22     -36.2481      1.00000
     23     -36.2339      1.00000
     24     -36.2338      1.00000
     25     -25.1466      1.00000
     26     -25.1432      1.00000
     27     -25.0269      1.00000
     28     -25.0097      1.00000
     29     -25.0009      1.00000
     30     -24.9912      1.00000
     31     -24.9896      1.00000
     32     -24.9871      1.00000
     33     -24.9585      1.00000
     34     -24.9461      1.00000
     35     -24.9223      1.00000
     36     -24.9203      1.00000
     37     -22.8275      1.00000
     38     -22.8089      1.00000
     39     -22.7924      1.00000
     40     -22.7877      1.00000
     41     -22.7120      1.00000
     42     -22.7005      1.00000
     43     -22.6720      1.00000
     44     -22.6657      1.00000
     45     -22.6381      1.00000
     46     -22.6259      1.00000
     47     -22.6136      1.00000
     48     -22.6108      1.00000
     49     -21.5297      1.00000
     50     -21.5296      1.00000
     51     -21.0892      1.00000
     52     -21.0750      1.00000
     53     -19.4402      1.00000
     54     -19.4337      1.00000
     55     -19.4145      1.00000
     56     -19.4109      1.00000
     57     -19.4005      1.00000
     58     -19.3920      1.00000
     59     -17.2062      1.00000
     60     -17.1736      1.00000
     61     -17.1670      1.00000
     62     -17.1595      1.00000
     63     -17.1494      1.00000
     64     -17.1334      1.00000
     65     -16.5506      1.00000
     66     -16.5481      1.00000
     67     -16.5238      1.00000
     68     -16.5188      1.00000
     69     -16.5136      1.00000
     70     -16.5081      1.00000
     71     -14.6670      1.00000
     72     -14.5429      1.00000
     73     -14.5228      1.00000
     74     -14.5154      1.00000
     75     -14.5021      1.00000
     76     -14.4455      1.00000
     77     -13.0296      1.00000
     78     -13.0135      1.00000
     79     -12.9963      1.00000
     80     -12.9880      1.00000
     81     -12.9684      1.00000
     82     -12.9640      1.00000
     83     -12.7537      1.00000
     84     -12.4237      1.00000
     85     -12.4031      1.00000
     86     -12.3779      1.00000
     87     -12.3737      1.00000
     88     -12.3023      1.00000
     89     -11.8436      1.00000
     90     -11.6852      1.00000
     91     -11.6746      1.00000
     92     -11.6554      1.00000
     93     -11.6524      1.00000
     94     -11.6235      1.00000
     95     -11.0420      1.00000
     96     -10.9043      1.00000
     97     -10.8940      1.00000
     98     -10.8788      1.00000
     99     -10.8216      1.00000
    100     -10.7694      1.00000
    101     -10.7574      1.00000
    102     -10.7431      1.00000
    103     -10.5654      1.00000
    104     -10.4045      1.00000
    105     -10.3486      1.00000
    106     -10.3033      1.00000
    107     -10.2719      1.00000
    108     -10.2158      1.00000
    109     -10.1771      1.00000
    110     -10.1255      1.00000
    111     -10.0633      1.00000
    112     -10.0066      1.00000
    113      -9.9659      1.00000
    114      -9.9585      1.00000
    115      -9.9208      1.00000
    116      -9.8470      1.00000
    117      -9.8339      1.00000
    118      -9.7244      1.00000
    119      -9.4117      1.00000
    120      -9.3789      1.00000
    121      -9.3708      1.00000
    122      -9.3582      1.00000
    123      -9.1408      1.00000
    124      -9.1271      1.00000
    125      -9.1160      1.00000
    126      -9.0391      1.00000
    127      -9.0008      1.00000
    128      -8.9959      1.00000
    129      -8.8619      1.00000
    130      -8.8404      1.00000
    131      -8.8278      1.00000
    132      -8.8187      1.00000
    133      -8.8129      1.00000
    134      -8.7979      1.00000
    135      -8.7860      1.00000
    136      -8.7647      1.00000
    137      -8.7470      1.00000
    138      -8.7276      1.00000
    139      -8.7230      1.00000
    140      -8.6897      1.00000
    141      -8.6703      1.00000
    142      -8.6664      1.00000
    143      -8.6569      1.00000
    144      -8.6522      1.00000
    145      -8.2781      1.00000
    146      -8.2712      1.00000
    147      -8.2496      1.00000
    148      -8.2424      1.00000
    149      -8.2290      1.00000
    150      -8.2243      1.00000
    151      -7.9944      1.00000
    152      -7.9604      1.00000
    153      -7.8509      1.00000
    154      -7.6439      1.00000
    155      -7.5349      1.00000
    156      -7.4878      1.00000
    157      -7.4221      1.00000
    158      -7.3899      1.00000
    159      -7.2722      1.00000
    160      -7.1774      1.00000
    161      -7.1418      1.00000
    162      -7.0851      1.00000
    163      -7.0190      1.00000
    164      -7.0011      1.00000
    165      -6.8964      1.00000
    166      -6.8797      1.00000
    167      -6.6092      1.00000
    168      -6.5515      1.00000
    169      -6.4115      1.00000
    170      -6.3796      1.00000
    171      -6.3394      1.00000
    172      -6.3216      1.00000
    173      -6.3098      1.00000
    174      -6.2408      1.00000
    175      -6.2061      1.00000
    176      -6.2020      1.00000
    177      -6.1755      1.00000
    178      -6.1737      1.00000
    179      -6.1584      1.00000
    180      -6.1346      1.00000
    181      -5.9984      1.00000
    182      -5.9814      1.00000
    183      -5.8975      1.00000
    184      -5.8765      1.00000
    185      -5.8608      1.00000
    186      -5.8467      1.00000
    187      -5.7787      1.00000
    188      -5.7696      1.00000
    189      -5.7610      1.00000
    190      -5.7513      1.00000
    191      -5.6581      1.00000
    192      -5.6498      1.00000
    193      -5.5830      1.00000
    194      -5.5684      1.00000
    195      -5.4208      1.00000
    196      -5.4069      1.00000
    197      -5.3541      1.00000
    198      -5.3433      1.00000
    199      -5.2579      1.00000
    200      -5.2295      1.00000
    201      -5.2029      1.00000
    202      -5.1745      1.00000
    203      -5.0852      1.00000
    204      -5.0619      1.00000
    205      -5.0527      1.00000
    206      -5.0068      1.00000
    207      -4.9699      1.00000
    208      -4.9267      1.00000
    209      -4.8903      1.00000
    210      -4.8395      1.00000
    211      -4.7985      1.00000
    212      -4.7716      1.00000
    213      -4.7420      1.00000
    214      -4.6801      1.00000
    215      -4.6565      1.00000
    216      -4.5503      1.00000
    217      -4.5407      1.00000
    218      -4.5041      1.00000
    219      -4.4631      1.00000
    220      -4.4582      1.00000
    221      -4.4471      1.00000
    222      -4.4315      1.00000
    223      -4.4067      1.00000
    224      -4.4033      1.00000
    225      -4.3991      1.00000
    226      -4.3781      1.00000
    227      -2.1799      1.00000
    228      -1.8715      1.00000
    229      -1.8044      1.00000
    230      -1.4791      1.00000
    231      -1.2937      0.00000
    232      -1.2089      0.00000
    233      -1.0120      0.00000
    234      -0.9821      0.00000
    235      -0.9567      0.00000
    236      -0.8259      0.00000
    237      -0.7847      0.00000
    238      -0.7403      0.00000
    239      -0.7277      0.00000
    240      -0.6084      0.00000
    241      -0.5666      0.00000
    242      -0.5554      0.00000
    243      -0.5369      0.00000
    244      -0.3609      0.00000
    245      -0.3547      0.00000
    246      -0.1227      0.00000
    247      -0.1147      0.00000
    248      -0.0800      0.00000
    249      -0.0328      0.00000
    250       0.0243      0.00000
    251       0.3674      0.00000
    252       0.4093      0.00000
    253       0.7385      0.00000
    254       0.7452      0.00000
    255       0.7708      0.00000
    256       0.7736      0.00000
    257       0.8484      0.00000
    258       0.8602      0.00000
    259       0.8971      0.00000
    260       0.9334      0.00000
    261       0.9412      0.00000
    262       1.1209      0.00000
    263       1.1526      0.00000
    264       1.1784      0.00000
    265       1.2379      0.00000
    266       1.2641      0.00000
    267       1.4391      0.00000
    268       1.4930      0.00000
    269       1.5324      0.00000
    270       1.5393      0.00000
    271       1.7145      0.00000
    272       1.7408      0.00000
    273       1.8748      0.00000
    274       1.8848      0.00000
    275       1.9123      0.00000
    276       1.9934      0.00000
    277       2.0382      0.00000
    278       2.0686      0.00000
    279       2.1095      0.00000
    280       2.2083      0.00000
    281       2.2392      0.00000
    282       2.3175      0.00000
    283       2.3447      0.00000
    284       2.3714      0.00000
    285       2.4207      0.00000
    286       2.5134      0.00000
    287       2.5714      0.00000
    288       2.5900      0.00000
    289       2.7451      0.00000
    290       2.8290      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.1082      1.00000
      2     -60.1067      1.00000
      3     -60.0890      1.00000
      4     -60.0853      1.00000
      5     -60.0745      1.00000
      6     -60.0723      1.00000
      7     -36.7252      1.00000
      8     -36.7231      1.00000
      9     -36.5306      1.00000
     10     -36.5282      1.00000
     11     -36.4930      1.00000
     12     -36.4920      1.00000
     13     -36.3671      1.00000
     14     -36.3621      1.00000
     15     -36.3353      1.00000
     16     -36.3228      1.00000
     17     -36.3109      1.00000
     18     -36.3059      1.00000
     19     -36.2914      1.00000
     20     -36.2908      1.00000
     21     -36.2545      1.00000
     22     -36.2481      1.00000
     23     -36.2339      1.00000
     24     -36.2338      1.00000
     25     -25.1463      1.00000
     26     -25.1434      1.00000
     27     -25.0269      1.00000
     28     -25.0096      1.00000
     29     -25.0009      1.00000
     30     -24.9912      1.00000
     31     -24.9895      1.00000
     32     -24.9871      1.00000
     33     -24.9586      1.00000
     34     -24.9461      1.00000
     35     -24.9221      1.00000
     36     -24.9206      1.00000
     37     -22.8275      1.00000
     38     -22.8089      1.00000
     39     -22.7925      1.00000
     40     -22.7877      1.00000
     41     -22.7120      1.00000
     42     -22.7005      1.00000
     43     -22.6719      1.00000
     44     -22.6657      1.00000
     45     -22.6381      1.00000
     46     -22.6259      1.00000
     47     -22.6136      1.00000
     48     -22.6109      1.00000
     49     -21.5296      1.00000
     50     -21.5296      1.00000
     51     -21.0892      1.00000
     52     -21.0750      1.00000
     53     -19.4396      1.00000
     54     -19.4343      1.00000
     55     -19.4135      1.00000
     56     -19.4118      1.00000
     57     -19.4007      1.00000
     58     -19.3920      1.00000
     59     -17.1978      1.00000
     60     -17.1772      1.00000
     61     -17.1700      1.00000
     62     -17.1598      1.00000
     63     -17.1471      1.00000
     64     -17.1374      1.00000
     65     -16.5504      1.00000
     66     -16.5482      1.00000
     67     -16.5238      1.00000
     68     -16.5188      1.00000
     69     -16.5137      1.00000
     70     -16.5082      1.00000
     71     -14.6341      1.00000
     72     -14.5432      1.00000
     73     -14.5427      1.00000
     74     -14.5221      1.00000
     75     -14.4980      1.00000
     76     -14.4608      1.00000
     77     -13.0261      1.00000
     78     -13.0198      1.00000
     79     -12.9939      1.00000
     80     -12.9899      1.00000
     81     -12.9752      1.00000
     82     -12.9658      1.00000
     83     -12.6419      1.00000
     84     -12.5201      1.00000
     85     -12.4153      1.00000
     86     -12.3746      1.00000
     87     -12.3551      1.00000
     88     -12.3438      1.00000
     89     -11.7508      1.00000
     90     -11.7226      1.00000
     91     -11.6795      1.00000
     92     -11.6652      1.00000
     93     -11.6468      1.00000
     94     -11.6381      1.00000
     95     -11.0160      1.00000
     96     -10.9758      1.00000
     97     -10.9547      1.00000
     98     -10.8719      1.00000
     99     -10.8588      1.00000
    100     -10.7100      1.00000
    101     -10.6313      1.00000
    102     -10.6129      1.00000
    103     -10.5329      1.00000
    104     -10.5040      1.00000
    105     -10.4827      1.00000
    106     -10.4102      1.00000
    107     -10.3626      1.00000
    108     -10.0881      1.00000
    109     -10.0620      1.00000
    110     -10.0472      1.00000
    111     -10.0457      1.00000
    112      -9.9837      1.00000
    113      -9.9812      1.00000
    114      -9.9680      1.00000
    115      -9.9202      1.00000
    116      -9.8860      1.00000
    117      -9.8480      1.00000
    118      -9.8063      1.00000
    119      -9.3996      1.00000
    120      -9.3924      1.00000
    121      -9.3733      1.00000
    122      -9.3630      1.00000
    123      -9.1168      1.00000
    124      -9.1030      1.00000
    125      -9.0874      1.00000
    126      -9.0696      1.00000
    127      -9.0509      1.00000
    128      -9.0039      1.00000
    129      -8.8587      1.00000
    130      -8.8155      1.00000
    131      -8.8119      1.00000
    132      -8.7927      1.00000
    133      -8.7882      1.00000
    134      -8.7730      1.00000
    135      -8.7707      1.00000
    136      -8.7608      1.00000
    137      -8.7561      1.00000
    138      -8.7427      1.00000
    139      -8.7297      1.00000
    140      -8.7128      1.00000
    141      -8.6925      1.00000
    142      -8.6802      1.00000
    143      -8.6680      1.00000
    144      -8.6544      1.00000
    145      -8.2771      1.00000
    146      -8.2687      1.00000
    147      -8.2498      1.00000
    148      -8.2376      1.00000
    149      -8.2322      1.00000
    150      -8.2306      1.00000
    151      -8.0044      1.00000
    152      -7.9321      1.00000
    153      -7.8502      1.00000
    154      -7.7121      1.00000
    155      -7.4848      1.00000
    156      -7.4763      1.00000
    157      -7.4043      1.00000
    158      -7.3972      1.00000
    159      -7.2718      1.00000
    160      -7.2136      1.00000
    161      -7.0585      1.00000
    162      -7.0485      1.00000
    163      -7.0317      1.00000
    164      -7.0139      1.00000
    165      -7.0008      1.00000
    166      -6.8814      1.00000
    167      -6.5739      1.00000
    168      -6.5582      1.00000
    169      -6.4022      1.00000
    170      -6.3658      1.00000
    171      -6.3435      1.00000
    172      -6.3273      1.00000
    173      -6.3071      1.00000
    174      -6.2580      1.00000
    175      -6.2070      1.00000
    176      -6.1973      1.00000
    177      -6.1811      1.00000
    178      -6.1657      1.00000
    179      -6.1610      1.00000
    180      -6.1445      1.00000
    181      -5.9916      1.00000
    182      -5.9843      1.00000
    183      -5.8906      1.00000
    184      -5.8765      1.00000
    185      -5.8625      1.00000
    186      -5.8488      1.00000
    187      -5.7804      1.00000
    188      -5.7708      1.00000
    189      -5.7644      1.00000
    190      -5.7487      1.00000
    191      -5.6683      1.00000
    192      -5.6385      1.00000
    193      -5.5788      1.00000
    194      -5.5745      1.00000
    195      -5.4196      1.00000
    196      -5.4056      1.00000
    197      -5.3534      1.00000
    198      -5.3413      1.00000
    199      -5.2522      1.00000
    200      -5.2432      1.00000
    201      -5.2024      1.00000
    202      -5.1758      1.00000
    203      -5.0758      1.00000
    204      -5.0652      1.00000
    205      -5.0390      1.00000
    206      -5.0231      1.00000
    207      -4.9852      1.00000
    208      -4.9107      1.00000
    209      -4.8743      1.00000
    210      -4.8609      1.00000
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    212      -4.7686      1.00000
    213      -4.7151      1.00000
    214      -4.6688      1.00000
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    216      -4.5956      1.00000
    217      -4.5436      1.00000
    218      -4.4837      1.00000
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    221      -4.4470      1.00000
    222      -4.4286      1.00000
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    224      -4.4133      1.00000
    225      -4.4095      1.00000
    226      -4.3871      1.00000
    227      -2.0445      1.00000
    228      -1.9349      1.00000
    229      -1.8025      1.00000
    230      -1.7131      1.00000
    231      -1.2374      0.00000
    232      -1.0149      0.00000
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    234      -0.9832      0.00000
    235      -0.8904      0.00000
    236      -0.8784      0.00000
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    238      -0.7498      0.00000
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    240      -0.6260      0.00000
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    244      -0.3594      0.00000
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    247      -0.0903      0.00000
    248      -0.0593      0.00000
    249      -0.0390      0.00000
    250      -0.0009      0.00000
    251       0.3821      0.00000
    252       0.4034      0.00000
    253       0.7502      0.00000
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    255       0.7660      0.00000
    256       0.7786      0.00000
    257       0.8286      0.00000
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    259       0.9167      0.00000
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    261       0.9718      0.00000
    262       1.0920      0.00000
    263       1.1225      0.00000
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    265       1.3337      0.00000
    266       1.3492      0.00000
    267       1.3801      0.00000
    268       1.4856      0.00000
    269       1.4879      0.00000
    270       1.5055      0.00000
    271       1.6491      0.00000
    272       1.7171      0.00000
    273       1.8134      0.00000
    274       1.8468      0.00000
    275       1.9199      0.00000
    276       1.9400      0.00000
    277       1.9727      0.00000
    278       1.9966      0.00000
    279       2.0114      0.00000
    280       2.0802      0.00000
    281       2.1071      0.00000
    282       2.1430      0.00000
    283       2.2739      0.00000
    284       2.3823      0.00000
    285       2.4268      0.00000
    286       2.4959      0.00000
    287       2.7226      0.00000
    288       2.7671      0.00000
    289       2.7956      0.00000
    290       2.9095      0.00000

 k-point     3 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.1082      1.00000
      2     -60.1067      1.00000
      3     -60.0890      1.00000
      4     -60.0853      1.00000
      5     -60.0745      1.00000
      6     -60.0723      1.00000
      7     -36.7252      1.00000
      8     -36.7231      1.00000
      9     -36.5306      1.00000
     10     -36.5282      1.00000
     11     -36.4930      1.00000
     12     -36.4920      1.00000
     13     -36.3671      1.00000
     14     -36.3621      1.00000
     15     -36.3353      1.00000
     16     -36.3228      1.00000
     17     -36.3109      1.00000
     18     -36.3059      1.00000
     19     -36.2914      1.00000
     20     -36.2908      1.00000
     21     -36.2545      1.00000
     22     -36.2481      1.00000
     23     -36.2339      1.00000
     24     -36.2338      1.00000
     25     -25.1463      1.00000
     26     -25.1434      1.00000
     27     -25.0269      1.00000
     28     -25.0096      1.00000
     29     -25.0009      1.00000
     30     -24.9913      1.00000
     31     -24.9894      1.00000
     32     -24.9871      1.00000
     33     -24.9586      1.00000
     34     -24.9461      1.00000
     35     -24.9220      1.00000
     36     -24.9207      1.00000
     37     -22.8275      1.00000
     38     -22.8089      1.00000
     39     -22.7925      1.00000
     40     -22.7878      1.00000
     41     -22.7120      1.00000
     42     -22.7005      1.00000
     43     -22.6720      1.00000
     44     -22.6657      1.00000
     45     -22.6381      1.00000
     46     -22.6259      1.00000
     47     -22.6136      1.00000
     48     -22.6109      1.00000
     49     -21.5297      1.00000
     50     -21.5296      1.00000
     51     -21.0893      1.00000
     52     -21.0750      1.00000
     53     -19.4401      1.00000
     54     -19.4336      1.00000
     55     -19.4143      1.00000
     56     -19.4108      1.00000
     57     -19.4009      1.00000
     58     -19.3922      1.00000
     59     -17.1977      1.00000
     60     -17.1733      1.00000
     61     -17.1706      1.00000
     62     -17.1632      1.00000
     63     -17.1489      1.00000
     64     -17.1357      1.00000
     65     -16.5506      1.00000
     66     -16.5480      1.00000
     67     -16.5237      1.00000
     68     -16.5187      1.00000
     69     -16.5138      1.00000
     70     -16.5082      1.00000
     71     -14.6165      1.00000
     72     -14.5858      1.00000
     73     -14.5217      1.00000
     74     -14.5134      1.00000
     75     -14.5098      1.00000
     76     -14.4535      1.00000
     77     -13.0331      1.00000
     78     -13.0078      1.00000
     79     -12.9957      1.00000
     80     -12.9853      1.00000
     81     -12.9816      1.00000
     82     -12.9672      1.00000
     83     -12.6486      1.00000
     84     -12.5185      1.00000
     85     -12.4183      1.00000
     86     -12.3738      1.00000
     87     -12.3660      1.00000
     88     -12.3213      1.00000
     89     -11.7681      1.00000
     90     -11.7035      1.00000
     91     -11.6818      1.00000
     92     -11.6747      1.00000
     93     -11.6471      1.00000
     94     -11.6329      1.00000
     95     -11.0125      1.00000
     96     -10.9836      1.00000
     97     -10.9513      1.00000
     98     -10.8651      1.00000
     99     -10.8194      1.00000
    100     -10.7740      1.00000
    101     -10.6392      1.00000
    102     -10.6059      1.00000
    103     -10.5314      1.00000
    104     -10.4957      1.00000
    105     -10.4721      1.00000
    106     -10.4128      1.00000
    107     -10.3458      1.00000
    108     -10.1403      1.00000
    109     -10.0570      1.00000
    110     -10.0534      1.00000
    111     -10.0208      1.00000
    112     -10.0132      1.00000
    113      -9.9754      1.00000
    114      -9.9430      1.00000
    115      -9.9090      1.00000
    116      -9.8826      1.00000
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    119      -9.4057      1.00000
    120      -9.3841      1.00000
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    123      -9.1104      1.00000
    124      -9.1035      1.00000
    125      -9.0875      1.00000
    126      -9.0732      1.00000
    127      -9.0543      1.00000
    128      -9.0091      1.00000
    129      -8.8517      1.00000
    130      -8.8229      1.00000
    131      -8.8152      1.00000
    132      -8.7919      1.00000
    133      -8.7850      1.00000
    134      -8.7803      1.00000
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    136      -8.7599      1.00000
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    138      -8.7336      1.00000
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    140      -8.7140      1.00000
    141      -8.7044      1.00000
    142      -8.6840      1.00000
    143      -8.6657      1.00000
    144      -8.6564      1.00000
    145      -8.2777      1.00000
    146      -8.2702      1.00000
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    148      -8.2385      1.00000
    149      -8.2360      1.00000
    150      -8.2320      1.00000
    151      -7.9990      1.00000
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    185      -5.8606      1.00000
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    189      -5.7614      1.00000
    190      -5.7464      1.00000
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    193      -5.5811      1.00000
    194      -5.5724      1.00000
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    203      -5.0877      1.00000
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    206      -5.0225      1.00000
    207      -4.9558      1.00000
    208      -4.9385      1.00000
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    220      -4.4438      1.00000
    221      -4.4435      1.00000
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    223      -4.4175      1.00000
    224      -4.4167      1.00000
    225      -4.3965      1.00000
    226      -4.3964      1.00000
    227      -2.0425      1.00000
    228      -1.9311      1.00000
    229      -1.7771      1.00000
    230      -1.7436      1.00000
    231      -1.2754      0.00000
    232      -0.9978      0.00000
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    234      -0.9617      0.00000
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    238      -0.7514      0.00000
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    240      -0.6547      0.00000
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    243      -0.5429      0.00000
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    246      -0.1167      0.00000
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    249      -0.0322      0.00000
    250       0.0008      0.00000
    251       0.3868      0.00000
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    256       0.8073      0.00000
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    259       0.9211      0.00000
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    262       1.0555      0.00000
    263       1.1454      0.00000
    264       1.2530      0.00000
    265       1.3271      0.00000
    266       1.3344      0.00000
    267       1.3803      0.00000
    268       1.4660      0.00000
    269       1.4913      0.00000
    270       1.5215      0.00000
    271       1.6253      0.00000
    272       1.7849      0.00000
    273       1.8298      0.00000
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    275       1.8897      0.00000
    276       1.9158      0.00000
    277       1.9304      0.00000
    278       1.9912      0.00000
    279       2.0526      0.00000
    280       2.0821      0.00000
    281       2.1322      0.00000
    282       2.2038      0.00000
    283       2.3554      0.00000
    284       2.3824      0.00000
    285       2.3971      0.00000
    286       2.4877      0.00000
    287       2.7237      0.00000
    288       2.8059      0.00000
    289       2.8992      0.00000
    290       2.9593      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.1082      1.00000
      2     -60.1067      1.00000
      3     -60.0890      1.00000
      4     -60.0853      1.00000
      5     -60.0745      1.00000
      6     -60.0723      1.00000
      7     -36.7252      1.00000
      8     -36.7231      1.00000
      9     -36.5306      1.00000
     10     -36.5282      1.00000
     11     -36.4930      1.00000
     12     -36.4920      1.00000
     13     -36.3671      1.00000
     14     -36.3621      1.00000
     15     -36.3353      1.00000
     16     -36.3228      1.00000
     17     -36.3109      1.00000
     18     -36.3059      1.00000
     19     -36.2914      1.00000
     20     -36.2908      1.00000
     21     -36.2545      1.00000
     22     -36.2481      1.00000
     23     -36.2339      1.00000
     24     -36.2338      1.00000
     25     -25.1463      1.00000
     26     -25.1435      1.00000
     27     -25.0269      1.00000
     28     -25.0096      1.00000
     29     -25.0009      1.00000
     30     -24.9913      1.00000
     31     -24.9895      1.00000
     32     -24.9871      1.00000
     33     -24.9586      1.00000
     34     -24.9461      1.00000
     35     -24.9220      1.00000
     36     -24.9207      1.00000
     37     -22.8275      1.00000
     38     -22.8089      1.00000
     39     -22.7925      1.00000
     40     -22.7878      1.00000
     41     -22.7120      1.00000
     42     -22.7005      1.00000
     43     -22.6719      1.00000
     44     -22.6657      1.00000
     45     -22.6381      1.00000
     46     -22.6259      1.00000
     47     -22.6135      1.00000
     48     -22.6109      1.00000
     49     -21.5297      1.00000
     50     -21.5296      1.00000
     51     -21.0892      1.00000
     52     -21.0750      1.00000
     53     -19.4396      1.00000
     54     -19.4341      1.00000
     55     -19.4137      1.00000
     56     -19.4116      1.00000
     57     -19.4007      1.00000
     58     -19.3921      1.00000
     59     -17.1913      1.00000
     60     -17.1865      1.00000
     61     -17.1643      1.00000
     62     -17.1620      1.00000
     63     -17.1504      1.00000
     64     -17.1350      1.00000
     65     -16.5504      1.00000
     66     -16.5482      1.00000
     67     -16.5237      1.00000
     68     -16.5189      1.00000
     69     -16.5137      1.00000
     70     -16.5081      1.00000
     71     -14.6156      1.00000
     72     -14.5858      1.00000
     73     -14.5191      1.00000
     74     -14.5159      1.00000
     75     -14.5111      1.00000
     76     -14.4533      1.00000
     77     -13.0280      1.00000
     78     -13.0168      1.00000
     79     -12.9963      1.00000
     80     -12.9872      1.00000
     81     -12.9763      1.00000
     82     -12.9663      1.00000
     83     -12.6465      1.00000
     84     -12.5167      1.00000
     85     -12.4178      1.00000
     86     -12.3792      1.00000
     87     -12.3670      1.00000
     88     -12.3206      1.00000
     89     -11.7592      1.00000
     90     -11.7181      1.00000
     91     -11.6814      1.00000
     92     -11.6628      1.00000
     93     -11.6551      1.00000
     94     -11.6297      1.00000
     95     -11.0121      1.00000
     96     -10.9837      1.00000
     97     -10.9515      1.00000
     98     -10.8683      1.00000
     99     -10.8177      1.00000
    100     -10.7708      1.00000
    101     -10.6411      1.00000
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    103     -10.5343      1.00000
    104     -10.4828      1.00000
    105     -10.4748      1.00000
    106     -10.4232      1.00000
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    180      -6.1461      1.00000
    181      -5.9943      1.00000
    182      -5.9819      1.00000
    183      -5.8922      1.00000
    184      -5.8800      1.00000
    185      -5.8632      1.00000
    186      -5.8455      1.00000
    187      -5.7776      1.00000
    188      -5.7671      1.00000
    189      -5.7632      1.00000
    190      -5.7509      1.00000
    191      -5.6642      1.00000
    192      -5.6442      1.00000
    193      -5.5810      1.00000
    194      -5.5726      1.00000
    195      -5.4199      1.00000
    196      -5.4066      1.00000
    197      -5.3534      1.00000
    198      -5.3434      1.00000
    199      -5.2577      1.00000
    200      -5.2343      1.00000
    201      -5.2035      1.00000
    202      -5.1716      1.00000
    203      -5.0756      1.00000
    204      -5.0703      1.00000
    205      -5.0411      1.00000
    206      -5.0241      1.00000
    207      -4.9526      1.00000
    208      -4.9411      1.00000
    209      -4.8763      1.00000
    210      -4.8558      1.00000
    211      -4.7835      1.00000
    212      -4.7554      1.00000
    213      -4.6974      1.00000
    214      -4.6762      1.00000
    215      -4.6629      1.00000
    216      -4.6159      1.00000
    217      -4.5347      1.00000
    218      -4.4816      1.00000
    219      -4.4613      1.00000
    220      -4.4511      1.00000
    221      -4.4498      1.00000
    222      -4.4301      1.00000
    223      -4.4191      1.00000
    224      -4.4175      1.00000
    225      -4.4083      1.00000
    226      -4.3834      1.00000
    227      -2.0521      1.00000
    228      -1.9100      1.00000
    229      -1.7940      1.00000
    230      -1.7364      1.00000
    231      -1.2842      0.00000
    232      -0.9917      0.00000
    233      -0.9824      0.00000
    234      -0.9479      0.00000
    235      -0.9318      0.00000
    236      -0.8538      0.00000
    237      -0.8366      0.00000
    238      -0.7391      0.00000
    239      -0.7300      0.00000
    240      -0.6545      0.00000
    241      -0.5860      0.00000
    242      -0.5706      0.00000
    243      -0.5396      0.00000
    244      -0.3591      0.00000
    245      -0.3549      0.00000
    246      -0.1155      0.00000
    247      -0.1043      0.00000
    248      -0.0657      0.00000
    249      -0.0347      0.00000
    250       0.0056      0.00000
    251       0.3916      0.00000
    252       0.3933      0.00000
    253       0.7396      0.00000
    254       0.7615      0.00000
    255       0.7639      0.00000
    256       0.7898      0.00000
    257       0.8218      0.00000
    258       0.8365      0.00000
    259       0.9232      0.00000
    260       0.9273      0.00000
    261       0.9942      0.00000
    262       1.0452      0.00000
    263       1.1503      0.00000
    264       1.2649      0.00000
    265       1.3072      0.00000
    266       1.3356      0.00000
    267       1.3869      0.00000
    268       1.4739      0.00000
    269       1.4920      0.00000
    270       1.5052      0.00000
    271       1.6380      0.00000
    272       1.7748      0.00000
    273       1.7889      0.00000
    274       1.8764      0.00000
    275       1.9045      0.00000
    276       1.9339      0.00000
    277       1.9469      0.00000
    278       2.0016      0.00000
    279       2.0478      0.00000
    280       2.0767      0.00000
    281       2.1136      0.00000
    282       2.1290      0.00000
    283       2.2730      0.00000
    284       2.3721      0.00000
    285       2.4087      0.00000
    286       2.4352      0.00000
    287       2.7370      0.00000
    288       2.7566      0.00000
    289       2.8144      0.00000
    290       2.9310      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.1920      1.00000
      2     -60.1907      1.00000
      3     -59.6685      1.00000
      4     -59.6220      1.00000
      5     -59.5892      1.00000
      6     -59.5530      1.00000
      7     -36.5548      1.00000
      8     -36.5538      1.00000
      9     -36.4504      1.00000
     10     -36.4499      1.00000
     11     -36.4040      1.00000
     12     -36.3995      1.00000
     13     -36.1851      1.00000
     14     -36.1712      1.00000
     15     -36.1356      1.00000
     16     -36.1007      1.00000
     17     -36.0384      1.00000
     18     -36.0151      1.00000
     19     -35.9432      1.00000
     20     -35.9334      1.00000
     21     -35.7204      1.00000
     22     -35.6788      1.00000
     23     -35.6229      1.00000
     24     -35.5941      1.00000
     25     -25.1444      1.00000
     26     -25.1393      1.00000
     27     -25.0235      1.00000
     28     -25.0054      1.00000
     29     -24.9939      1.00000
     30     -24.9901      1.00000
     31     -24.9882      1.00000
     32     -24.9808      1.00000
     33     -24.9595      1.00000
     34     -24.9482      1.00000
     35     -24.9251      1.00000
     36     -24.9232      1.00000
     37     -22.8290      1.00000
     38     -22.8091      1.00000
     39     -22.7952      1.00000
     40     -22.7896      1.00000
     41     -22.7144      1.00000
     42     -22.7024      1.00000
     43     -22.6725      1.00000
     44     -22.6671      1.00000
     45     -22.6431      1.00000
     46     -22.6316      1.00000
     47     -22.6143      1.00000
     48     -22.6123      1.00000
     49     -21.5200      1.00000
     50     -21.5199      1.00000
     51     -21.0785      1.00000
     52     -21.0638      1.00000
     53     -19.4413      1.00000
     54     -19.4321      1.00000
     55     -19.4150      1.00000
     56     -19.4097      1.00000
     57     -19.4000      1.00000
     58     -19.3926      1.00000
     59     -17.2052      1.00000
     60     -17.1733      1.00000
     61     -17.1675      1.00000
     62     -17.1582      1.00000
     63     -17.1501      1.00000
     64     -17.1346      1.00000
     65     -16.5498      1.00000
     66     -16.5481      1.00000
     67     -16.5219      1.00000
     68     -16.5196      1.00000
     69     -16.5127      1.00000
     70     -16.5085      1.00000
     71     -14.6633      1.00000
     72     -14.5401      1.00000
     73     -14.5180      1.00000
     74     -14.5148      1.00000
     75     -14.5017      1.00000
     76     -14.4466      1.00000
     77     -13.0293      1.00000
     78     -13.0122      1.00000
     79     -12.9959      1.00000
     80     -12.9868      1.00000
     81     -12.9674      1.00000
     82     -12.9634      1.00000
     83     -12.7451      1.00000
     84     -12.4195      1.00000
     85     -12.3955      1.00000
     86     -12.3687      1.00000
     87     -12.3660      1.00000
     88     -12.2985      1.00000
     89     -11.8388      1.00000
     90     -11.6831      1.00000
     91     -11.6707      1.00000
     92     -11.6528      1.00000
     93     -11.6483      1.00000
     94     -11.6220      1.00000
     95     -11.0390      1.00000
     96     -10.8979      1.00000
     97     -10.8863      1.00000
     98     -10.8709      1.00000
     99     -10.8192      1.00000
    100     -10.7604      1.00000
    101     -10.7455      1.00000
    102     -10.7357      1.00000
    103     -10.5548      1.00000
    104     -10.4020      1.00000
    105     -10.3420      1.00000
    106     -10.2837      1.00000
    107     -10.2533      1.00000
    108     -10.2021      1.00000
    109     -10.1670      1.00000
    110     -10.1198      1.00000
    111     -10.0541      1.00000
    112      -9.9980      1.00000
    113      -9.9539      1.00000
    114      -9.9381      1.00000
    115      -9.9117      1.00000
    116      -9.8426      1.00000
    117      -9.8270      1.00000
    118      -9.7093      1.00000
    119      -9.4022      1.00000
    120      -9.3697      1.00000
    121      -9.3616      1.00000
    122      -9.3482      1.00000
    123      -9.1321      1.00000
    124      -9.1217      1.00000
    125      -9.1091      1.00000
    126      -9.0381      1.00000
    127      -8.9973      1.00000
    128      -8.9928      1.00000
    129      -8.8452      1.00000
    130      -8.8348      1.00000
    131      -8.8238      1.00000
    132      -8.8148      1.00000
    133      -8.8102      1.00000
    134      -8.7960      1.00000
    135      -8.7837      1.00000
    136      -8.7613      1.00000
    137      -8.7454      1.00000
    138      -8.7261      1.00000
    139      -8.7217      1.00000
    140      -8.6933      1.00000
    141      -8.6645      1.00000
    142      -8.6603      1.00000
    143      -8.6545      1.00000
    144      -8.6482      1.00000
    145      -8.2775      1.00000
    146      -8.2713      1.00000
    147      -8.2489      1.00000
    148      -8.2423      1.00000
    149      -8.2285      1.00000
    150      -8.2241      1.00000
    151      -7.9436      1.00000
    152      -7.8830      1.00000
    153      -7.8113      1.00000
    154      -7.5754      1.00000
    155      -7.5296      1.00000
    156      -7.4279      1.00000
    157      -7.4134      1.00000
    158      -7.3878      1.00000
    159      -7.2397      1.00000
    160      -7.1437      1.00000
    161      -7.1389      1.00000
    162      -7.0824      1.00000
    163      -7.0157      1.00000
    164      -6.9978      1.00000
    165      -6.8936      1.00000
    166      -6.8800      1.00000
    167      -6.6101      1.00000
    168      -6.5522      1.00000
    169      -6.4004      1.00000
    170      -6.3738      1.00000
    171      -6.3148      1.00000
    172      -6.3008      1.00000
    173      -6.2859      1.00000
    174      -6.2156      1.00000
    175      -6.2031      1.00000
    176      -6.1955      1.00000
    177      -6.1727      1.00000
    178      -6.1687      1.00000
    179      -6.1565      1.00000
    180      -6.1338      1.00000
    181      -5.9683      1.00000
    182      -5.9554      1.00000
    183      -5.8864      1.00000
    184      -5.8657      1.00000
    185      -5.8414      1.00000
    186      -5.8261      1.00000
    187      -5.7739      1.00000
    188      -5.7632      1.00000
    189      -5.7532      1.00000
    190      -5.7417      1.00000
    191      -5.6492      1.00000
    192      -5.6409      1.00000
    193      -5.5894      1.00000
    194      -5.5754      1.00000
    195      -5.4214      1.00000
    196      -5.4087      1.00000
    197      -5.3554      1.00000
    198      -5.3441      1.00000
    199      -5.2571      1.00000
    200      -5.2294      1.00000
    201      -5.1988      1.00000
    202      -5.1707      1.00000
    203      -5.0803      1.00000
    204      -5.0596      1.00000
    205      -5.0488      1.00000
    206      -5.0104      1.00000
    207      -4.9692      1.00000
    208      -4.9242      1.00000
    209      -4.8847      1.00000
    210      -4.8350      1.00000
    211      -4.7985      1.00000
    212      -4.7634      1.00000
    213      -4.7415      1.00000
    214      -4.6742      1.00000
    215      -4.6523      1.00000
    216      -4.5479      1.00000
    217      -4.5406      1.00000
    218      -4.5056      1.00000
    219      -4.4629      1.00000
    220      -4.4589      1.00000
    221      -4.4459      1.00000
    222      -4.4302      1.00000
    223      -4.4075      1.00000
    224      -4.4031      1.00000
    225      -4.3981      1.00000
    226      -4.3779      1.00000
    227      -2.0760      1.00000
    228      -1.4373      1.00000
    229      -1.2563      0.00000
    230      -1.2147      0.00000
    231      -1.0080      0.00000
    232      -0.8981      0.00000
    233      -0.8535      0.00000
    234      -0.8394      0.00000
    235      -0.8281      0.00000
    236      -0.6457      0.00000
    237      -0.6302      0.00000
    238      -0.5894      0.00000
    239      -0.5852      0.00000
    240      -0.4894      0.00000
    241      -0.4130      0.00000
    242      -0.3786      0.00000
    243      -0.3292      0.00000
    244      -0.0691      0.00000
    245      -0.0523      0.00000
    246       0.0014      0.00000
    247       0.0296      0.00000
    248       0.0903      0.00000
    249       0.1252      0.00000
    250       0.1881      0.00000
    251       0.5313      0.00000
    252       0.5823      0.00000
    253       0.7393      0.00000
    254       0.7515      0.00000
    255       0.7734      0.00000
    256       0.7862      0.00000
    257       0.8534      0.00000
    258       0.8624      0.00000
    259       0.9111      0.00000
    260       1.1514      0.00000
    261       1.1675      0.00000
    262       1.2035      0.00000
    263       1.2970      0.00000
    264       1.3212      0.00000
    265       1.3673      0.00000
    266       1.3775      0.00000
    267       1.4808      0.00000
    268       1.5022      0.00000
    269       1.5375      0.00000
    270       1.5384      0.00000
    271       1.7149      0.00000
    272       1.7549      0.00000
    273       1.8717      0.00000
    274       2.0649      0.00000
    275       2.0988      0.00000
    276       2.1082      0.00000
    277       2.1194      0.00000
    278       2.2104      0.00000
    279       2.2250      0.00000
    280       2.2646      0.00000
    281       2.2755      0.00000
    282       2.3315      0.00000
    283       2.3547      0.00000
    284       2.3969      0.00000
    285       2.4244      0.00000
    286       2.4634      0.00000
    287       2.5749      0.00000
    288       2.6467      0.00000
    289       2.7212      0.00000
    290       2.8414      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.1920      1.00000
      2     -60.1907      1.00000
      3     -59.6685      1.00000
      4     -59.6220      1.00000
      5     -59.5892      1.00000
      6     -59.5530      1.00000
      7     -36.5548      1.00000
      8     -36.5538      1.00000
      9     -36.4504      1.00000
     10     -36.4499      1.00000
     11     -36.4040      1.00000
     12     -36.3995      1.00000
     13     -36.1851      1.00000
     14     -36.1712      1.00000
     15     -36.1356      1.00000
     16     -36.1007      1.00000
     17     -36.0384      1.00000
     18     -36.0151      1.00000
     19     -35.9432      1.00000
     20     -35.9334      1.00000
     21     -35.7204      1.00000
     22     -35.6788      1.00000
     23     -35.6229      1.00000
     24     -35.5941      1.00000
     25     -25.1442      1.00000
     26     -25.1395      1.00000
     27     -25.0235      1.00000
     28     -25.0054      1.00000
     29     -24.9939      1.00000
     30     -24.9900      1.00000
     31     -24.9882      1.00000
     32     -24.9808      1.00000
     33     -24.9596      1.00000
     34     -24.9481      1.00000
     35     -24.9247      1.00000
     36     -24.9236      1.00000
     37     -22.8290      1.00000
     38     -22.8091      1.00000
     39     -22.7952      1.00000
     40     -22.7896      1.00000
     41     -22.7144      1.00000
     42     -22.7024      1.00000
     43     -22.6724      1.00000
     44     -22.6670      1.00000
     45     -22.6431      1.00000
     46     -22.6316      1.00000
     47     -22.6142      1.00000
     48     -22.6123      1.00000
     49     -21.5200      1.00000
     50     -21.5199      1.00000
     51     -21.0785      1.00000
     52     -21.0638      1.00000
     53     -19.4408      1.00000
     54     -19.4325      1.00000
     55     -19.4144      1.00000
     56     -19.4103      1.00000
     57     -19.4001      1.00000
     58     -19.3926      1.00000
     59     -17.1957      1.00000
     60     -17.1792      1.00000
     61     -17.1696      1.00000
     62     -17.1582      1.00000
     63     -17.1474      1.00000
     64     -17.1390      1.00000
     65     -16.5495      1.00000
     66     -16.5484      1.00000
     67     -16.5218      1.00000
     68     -16.5197      1.00000
     69     -16.5128      1.00000
     70     -16.5086      1.00000
     71     -14.6291      1.00000
     72     -14.5452      1.00000
     73     -14.5395      1.00000
     74     -14.5177      1.00000
     75     -14.4953      1.00000
     76     -14.4627      1.00000
     77     -13.0262      1.00000
     78     -13.0180      1.00000
     79     -12.9937      1.00000
     80     -12.9886      1.00000
     81     -12.9739      1.00000
     82     -12.9652      1.00000
     83     -12.6305      1.00000
     84     -12.5178      1.00000
     85     -12.4096      1.00000
     86     -12.3661      1.00000
     87     -12.3484      1.00000
     88     -12.3378      1.00000
     89     -11.7445      1.00000
     90     -11.7213      1.00000
     91     -11.6758      1.00000
     92     -11.6622      1.00000
     93     -11.6440      1.00000
     94     -11.6358      1.00000
     95     -11.0154      1.00000
     96     -10.9670      1.00000
     97     -10.9439      1.00000
     98     -10.8647      1.00000
     99     -10.8565      1.00000
    100     -10.7035      1.00000
    101     -10.6241      1.00000
    102     -10.6014      1.00000
    103     -10.5224      1.00000
    104     -10.4966      1.00000
    105     -10.4682      1.00000
    106     -10.3965      1.00000
    107     -10.3549      1.00000
    108     -10.0823      1.00000
    109     -10.0502      1.00000
    110     -10.0334      1.00000
    111     -10.0292      1.00000
    112      -9.9778      1.00000
    113      -9.9732      1.00000
    114      -9.9521      1.00000
    115      -9.9130      1.00000
    116      -9.8746      1.00000
    117      -9.8300      1.00000
    118      -9.8007      1.00000
    119      -9.3901      1.00000
    120      -9.3821      1.00000
    121      -9.3650      1.00000
    122      -9.3534      1.00000
    123      -9.1078      1.00000
    124      -9.0983      1.00000
    125      -9.0822      1.00000
    126      -9.0626      1.00000
    127      -9.0438      1.00000
    128      -9.0070      1.00000
    129      -8.8418      1.00000
    130      -8.8119      1.00000
    131      -8.8082      1.00000
    132      -8.7928      1.00000
    133      -8.7825      1.00000
    134      -8.7725      1.00000
    135      -8.7684      1.00000
    136      -8.7561      1.00000
    137      -8.7525      1.00000
    138      -8.7399      1.00000
    139      -8.7285      1.00000
    140      -8.7114      1.00000
    141      -8.6885      1.00000
    142      -8.6774      1.00000
    143      -8.6647      1.00000
    144      -8.6523      1.00000
    145      -8.2764      1.00000
    146      -8.2688      1.00000
    147      -8.2491      1.00000
    148      -8.2376      1.00000
    149      -8.2318      1.00000
    150      -8.2304      1.00000
    151      -7.9427      1.00000
    152      -7.8756      1.00000
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    154      -7.6210      1.00000
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    159      -7.2407      1.00000
    160      -7.1755      1.00000
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    165      -6.9985      1.00000
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    167      -6.5747      1.00000
    168      -6.5588      1.00000
    169      -6.3959      1.00000
    170      -6.3616      1.00000
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    175      -6.2042      1.00000
    176      -6.1929      1.00000
    177      -6.1781      1.00000
    178      -6.1623      1.00000
    179      -6.1585      1.00000
    180      -6.1435      1.00000
    181      -5.9632      1.00000
    182      -5.9572      1.00000
    183      -5.8805      1.00000
    184      -5.8689      1.00000
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    186      -5.8265      1.00000
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    190      -5.7389      1.00000
    191      -5.6592      1.00000
    192      -5.6301      1.00000
    193      -5.5854      1.00000
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    196      -5.4066      1.00000
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 k-point     3 :      -0.0000    0.5000    0.0000
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      2     -60.1907      1.00000
      3     -59.6685      1.00000
      4     -59.6220      1.00000
      5     -59.5892      1.00000
      6     -59.5530      1.00000
      7     -36.5548      1.00000
      8     -36.5538      1.00000
      9     -36.4504      1.00000
     10     -36.4499      1.00000
     11     -36.4040      1.00000
     12     -36.3995      1.00000
     13     -36.1851      1.00000
     14     -36.1712      1.00000
     15     -36.1356      1.00000
     16     -36.1007      1.00000
     17     -36.0384      1.00000
     18     -36.0151      1.00000
     19     -35.9432      1.00000
     20     -35.9334      1.00000
     21     -35.7204      1.00000
     22     -35.6788      1.00000
     23     -35.6229      1.00000
     24     -35.5941      1.00000
     25     -25.1442      1.00000
     26     -25.1395      1.00000
     27     -25.0235      1.00000
     28     -25.0053      1.00000
     29     -24.9940      1.00000
     30     -24.9902      1.00000
     31     -24.9881      1.00000
     32     -24.9808      1.00000
     33     -24.9596      1.00000
     34     -24.9482      1.00000
     35     -24.9245      1.00000
     36     -24.9238      1.00000
     37     -22.8290      1.00000
     38     -22.8092      1.00000
     39     -22.7952      1.00000
     40     -22.7896      1.00000
     41     -22.7144      1.00000
     42     -22.7024      1.00000
     43     -22.6725      1.00000
     44     -22.6670      1.00000
     45     -22.6431      1.00000
     46     -22.6315      1.00000
     47     -22.6142      1.00000
     48     -22.6123      1.00000
     49     -21.5200      1.00000
     50     -21.5199      1.00000
     51     -21.0786      1.00000
     52     -21.0638      1.00000
     53     -19.4412      1.00000
     54     -19.4320      1.00000
     55     -19.4148      1.00000
     56     -19.4096      1.00000
     57     -19.4004      1.00000
     58     -19.3927      1.00000
     59     -17.1962      1.00000
     60     -17.1738      1.00000
     61     -17.1715      1.00000
     62     -17.1613      1.00000
     63     -17.1492      1.00000
     64     -17.1371      1.00000
     65     -16.5499      1.00000
     66     -16.5481      1.00000
     67     -16.5219      1.00000
     68     -16.5195      1.00000
     69     -16.5130      1.00000
     70     -16.5087      1.00000
     71     -14.6120      1.00000
     72     -14.5841      1.00000
     73     -14.5174      1.00000
     74     -14.5120      1.00000
     75     -14.5090      1.00000
     76     -14.4548      1.00000
     77     -13.0325      1.00000
     78     -13.0068      1.00000
     79     -12.9951      1.00000
     80     -12.9841      1.00000
     81     -12.9806      1.00000
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     84     -12.5102      1.00000
     85     -12.4136      1.00000
     86     -12.3665      1.00000
     87     -12.3582      1.00000
     88     -12.3160      1.00000
     89     -11.7646      1.00000
     90     -11.6991      1.00000
     91     -11.6792      1.00000
     92     -11.6710      1.00000
     93     -11.6442      1.00000
     94     -11.6309      1.00000
     95     -11.0117      1.00000
     96     -10.9748      1.00000
     97     -10.9421      1.00000
     98     -10.8615      1.00000
     99     -10.8118      1.00000
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    106     -10.4015      1.00000
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    290       2.9635      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      2     -60.1907      1.00000
      3     -59.6685      1.00000
      4     -59.6220      1.00000
      5     -59.5892      1.00000
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      8     -36.5538      1.00000
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     10     -36.4499      1.00000
     11     -36.4040      1.00000
     12     -36.3995      1.00000
     13     -36.1851      1.00000
     14     -36.1712      1.00000
     15     -36.1356      1.00000
     16     -36.1007      1.00000
     17     -36.0384      1.00000
     18     -36.0151      1.00000
     19     -35.9432      1.00000
     20     -35.9334      1.00000
     21     -35.7204      1.00000
     22     -35.6788      1.00000
     23     -35.6229      1.00000
     24     -35.5941      1.00000
     25     -25.1442      1.00000
     26     -25.1395      1.00000
     27     -25.0235      1.00000
     28     -25.0053      1.00000
     29     -24.9939      1.00000
     30     -24.9901      1.00000
     31     -24.9882      1.00000
     32     -24.9808      1.00000
     33     -24.9596      1.00000
     34     -24.9482      1.00000
     35     -24.9245      1.00000
     36     -24.9238      1.00000
     37     -22.8290      1.00000
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     39     -22.7952      1.00000
     40     -22.7896      1.00000
     41     -22.7144      1.00000
     42     -22.7024      1.00000
     43     -22.6724      1.00000
     44     -22.6671      1.00000
     45     -22.6430      1.00000
     46     -22.6316      1.00000
     47     -22.6142      1.00000
     48     -22.6123      1.00000
     49     -21.5200      1.00000
     50     -21.5199      1.00000
     51     -21.0785      1.00000
     52     -21.0638      1.00000
     53     -19.4409      1.00000
     54     -19.4324      1.00000
     55     -19.4145      1.00000
     56     -19.4100      1.00000
     57     -19.4002      1.00000
     58     -19.3927      1.00000
     59     -17.1889      1.00000
     60     -17.1877      1.00000
     61     -17.1654      1.00000
     62     -17.1599      1.00000
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     65     -16.5495      1.00000
     66     -16.5484      1.00000
     67     -16.5217      1.00000
     68     -16.5198      1.00000
     69     -16.5128      1.00000
     70     -16.5086      1.00000
     71     -14.6147      1.00000
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     84     -12.5049      1.00000
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     86     -12.3736      1.00000
     87     -12.3586      1.00000
     88     -12.3159      1.00000
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     96     -10.9750      1.00000
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    190      -5.7408      1.00000
    191      -5.6552      1.00000
    192      -5.6354      1.00000
    193      -5.5879      1.00000
    194      -5.5792      1.00000
    195      -5.4207      1.00000
    196      -5.4080      1.00000
    197      -5.3547      1.00000
    198      -5.3442      1.00000
    199      -5.2561      1.00000
    200      -5.2348      1.00000
    201      -5.2005      1.00000
    202      -5.1667      1.00000
    203      -5.0688      1.00000
    204      -5.0640      1.00000
    205      -5.0429      1.00000
    206      -5.0276      1.00000
    207      -4.9520      1.00000
    208      -4.9403      1.00000
    209      -4.8702      1.00000
    210      -4.8503      1.00000
    211      -4.7836      1.00000
    212      -4.7552      1.00000
    213      -4.6938      1.00000
    214      -4.6706      1.00000
    215      -4.6578      1.00000
    216      -4.6088      1.00000
    217      -4.5351      1.00000
    218      -4.4851      1.00000
    219      -4.4602      1.00000
    220      -4.4530      1.00000
    221      -4.4445      1.00000
    222      -4.4330      1.00000
    223      -4.4213      1.00000
    224      -4.4126      1.00000
    225      -4.4072      1.00000
    226      -4.3840      1.00000
    227      -1.9322      1.00000
    228      -1.7307      1.00000
    229      -1.2990      0.00000
    230      -1.0003      0.00000
    231      -0.9496      0.00000
    232      -0.9006      0.00000
    233      -0.8653      0.00000
    234      -0.8392      0.00000
    235      -0.8006      0.00000
    236      -0.6576      0.00000
    237      -0.6406      0.00000
    238      -0.6134      0.00000
    239      -0.5909      0.00000
    240      -0.4972      0.00000
    241      -0.4446      0.00000
    242      -0.3718      0.00000
    243      -0.3196      0.00000
    244      -0.0588      0.00000
    245      -0.0547      0.00000
    246      -0.0183      0.00000
    247       0.0252      0.00000
    248       0.0288      0.00000
    249       0.1338      0.00000
    250       0.2488      0.00000
    251       0.5635      0.00000
    252       0.5710      0.00000
    253       0.7409      0.00000
    254       0.7629      0.00000
    255       0.7701      0.00000
    256       0.7954      0.00000
    257       0.8276      0.00000
    258       0.8385      0.00000
    259       1.0002      0.00000
    260       1.0745      0.00000
    261       1.1643      0.00000
    262       1.2718      0.00000
    263       1.3066      0.00000
    264       1.3562      0.00000
    265       1.3910      0.00000
    266       1.4275      0.00000
    267       1.4456      0.00000
    268       1.4880      0.00000
    269       1.4968      0.00000
    270       1.5080      0.00000
    271       1.6454      0.00000
    272       1.7863      0.00000
    273       1.8125      0.00000
    274       1.9010      0.00000
    275       1.9489      0.00000
    276       2.0780      0.00000
    277       2.0848      0.00000
    278       2.1350      0.00000
    279       2.1485      0.00000
    280       2.1826      0.00000
    281       2.2426      0.00000
    282       2.2878      0.00000
    283       2.3732      0.00000
    284       2.4241      0.00000
    285       2.4278      0.00000
    286       2.4874      0.00000
    287       2.7411      0.00000
    288       2.7831      0.00000
    289       2.8539      0.00000
    290       2.9297      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
 -2.249 -26.100  -0.008   0.000  -0.003   0.003   0.000   0.008
-26.100  13.001   0.006  -0.000  -0.014  -0.001  -0.000  -0.000
 -0.008   0.006 -29.572  -0.001   0.087  12.054   0.000  -0.055
  0.000  -0.000  -0.001 -29.587  -0.003   0.000  12.059   0.002
 -0.003  -0.014   0.087  -0.003 -29.648  -0.055   0.002  12.101
  0.003  -0.001  12.054   0.000  -0.055   4.317  -0.000   0.020
  0.000  -0.000   0.000  12.059   0.002  -0.000   4.304  -0.001
  0.008  -0.000  -0.055   0.002  12.101   0.020  -0.001   4.297
  0.064   0.017  -0.009  -0.000  -0.010   0.005  -0.000   0.006
 -0.001   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000
  0.008   0.009   0.002   0.000   0.000  -0.001  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.012  -0.000  -0.000   0.006   0.000
 -0.030  -0.004  -0.004   0.000  -0.003   0.002  -0.000   0.001
  0.079   0.019  -0.011  -0.000  -0.013   0.005  -0.000   0.007
 -0.001   0.000  -0.000  -0.002  -0.000   0.000   0.002  -0.000
  0.010   0.010   0.003   0.000  -0.000  -0.002  -0.000   0.001
 -0.003  -0.000  -0.000  -0.015  -0.000  -0.000   0.007   0.000
 -0.037  -0.005  -0.005   0.000  -0.004   0.003  -0.000   0.001
 pseudopotential strength for first ion, spin component:           2
 -2.351 -25.820  -0.020   0.000   0.000   0.016  -0.000   0.005
-25.820  12.775   0.004  -0.000  -0.014  -0.003   0.000   0.000
 -0.020   0.004 -29.256  -0.005   0.103  11.833   0.004  -0.067
  0.000  -0.000  -0.005 -29.454  -0.004   0.004  11.967   0.003
  0.000  -0.014   0.103  -0.004 -29.324  -0.067   0.003  11.875
  0.016  -0.003  11.833   0.004  -0.067   4.415  -0.002   0.024
 -0.000   0.000   0.004  11.967   0.003  -0.002   4.350  -0.001
  0.005   0.000  -0.067   0.003  11.875   0.024  -0.001   4.398
  0.076   0.019  -0.002  -0.000  -0.009   0.000   0.000   0.005
 -0.004  -0.000   0.000  -0.009  -0.000  -0.000   0.007   0.000
 -0.073  -0.008   0.010   0.000  -0.001  -0.007  -0.000   0.000
 -0.003  -0.001  -0.000  -0.009   0.000   0.000   0.004  -0.000
 -0.027  -0.004   0.017  -0.000  -0.006  -0.013   0.000   0.003
  0.094   0.022  -0.002  -0.000  -0.011  -0.001   0.000   0.007
 -0.005  -0.000   0.000  -0.011  -0.000  -0.000   0.009   0.000
 -0.091  -0.009   0.012   0.000  -0.001  -0.008  -0.000   0.001
 -0.004  -0.001  -0.000  -0.011   0.000   0.000   0.004  -0.000
 -0.033  -0.004   0.021  -0.000  -0.007  -0.016   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.085  -0.001   0.000   0.002  -0.001   0.000   0.003   0.009  -0.001  -0.029  -0.001  -0.003  -0.014   0.001   0.025
 -0.085   1.304  -0.004  -0.000   0.011   0.064   0.001  -0.134   0.161   0.018   0.013  -0.001   0.172  -0.095  -0.012  -0.030
 -0.001  -0.004   1.977  -0.000  -0.001  -0.053  -0.000  -0.004  -0.004   0.000  -0.010   0.000   0.017   0.007  -0.000   0.010
  0.000  -0.000  -0.000   1.975   0.000  -0.000  -0.058   0.000   0.000  -0.010   0.000   0.016   0.000  -0.000   0.009  -0.000
  0.002   0.011  -0.001   0.000   1.978  -0.004   0.000  -0.050   0.025   0.000   0.019   0.001  -0.014  -0.027  -0.000  -0.021
 -0.001   0.064  -0.053  -0.000  -0.004   0.153   0.001   0.027  -0.174   0.001  -0.150   0.004   0.253   0.102  -0.001   0.104
  0.000   0.001  -0.000  -0.058   0.000   0.001   0.172  -0.000   0.005  -0.060  -0.002   0.096   0.003  -0.003   0.050   0.001
  0.003  -0.134  -0.004   0.000  -0.050   0.027  -0.000   0.144   0.459   0.003   0.322   0.007  -0.309  -0.304  -0.002  -0.225
  0.009   0.161  -0.004   0.000   0.025  -0.174   0.005   0.459   4.438   0.002   1.858   0.024  -1.754  -2.788  -0.000  -1.293
 -0.001   0.018   0.000  -0.010   0.000   0.001  -0.060   0.003   0.002   6.412  -0.001   2.557  -0.022   0.000  -4.175   0.003
 -0.029   0.013  -0.010   0.000   0.019  -0.150  -0.002   0.322   1.858  -0.001   3.430  -0.005  -1.525  -1.283   0.003  -2.030
 -0.001  -0.001   0.000   0.016   0.001   0.004   0.096   0.007   0.024   2.557  -0.005   3.875  -0.013  -0.017  -1.734   0.003
 -0.003   0.172   0.017   0.000  -0.014   0.253   0.003  -0.309  -1.754  -0.022  -1.525  -0.013   3.782   1.177   0.016   1.058
 -0.014  -0.095   0.007  -0.000  -0.027   0.102  -0.003  -0.304  -2.788   0.000  -1.283  -0.017   1.177   1.822   0.001   0.860
  0.001  -0.012  -0.000   0.009  -0.000  -0.001   0.050  -0.002  -0.000  -4.175   0.003  -1.734   0.016   0.001   2.758  -0.002
  0.025  -0.030   0.010  -0.000  -0.021   0.104   0.001  -0.225  -1.293   0.003  -2.030   0.003   1.058   0.860  -0.002   1.359
  0.001   0.001  -0.000  -0.013  -0.001  -0.003  -0.078  -0.005  -0.017  -1.736   0.003  -2.466   0.006   0.011   1.187  -0.002
  0.004  -0.118  -0.019  -0.000   0.017  -0.198  -0.002   0.200   1.177   0.017   1.059   0.006  -2.273  -0.722  -0.008  -0.716
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.001   0.013   0.000  -0.001   0.002  -0.001  -0.014
  0.001   0.019   0.002  -0.000  -0.000   0.002  -0.000  -0.001   0.003  -0.001  -0.024  -0.000  -0.012   0.001   0.001   0.017
  0.000   0.002   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.004  -0.000  -0.005   0.000  -0.012   0.003   0.000   0.005
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.004   0.000  -0.001   0.000  -0.000  -0.004  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.001   0.002   0.000   0.000  -0.000   0.002  -0.001  -0.000  -0.000
  0.001   0.002   0.001  -0.000   0.000   0.005  -0.000   0.000  -0.005  -0.000  -0.003   0.000  -0.020  -0.006  -0.000   0.003
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.005   0.002  -0.000  -0.002
 -0.001   0.003  -0.004   0.000   0.002  -0.005   0.000   0.000  -0.006   0.001  -0.016  -0.001   0.064   0.035   0.000  -0.000
  0.001  -0.001  -0.000   0.004   0.000  -0.000   0.001   0.000   0.001  -0.023  -0.000  -0.017   0.001   0.000   0.033   0.000
  0.013  -0.024  -0.005   0.000   0.000  -0.003   0.000  -0.000  -0.016  -0.000  -0.003   0.000   0.027   0.002  -0.000   0.035
  0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.017   0.000  -0.010  -0.002  -0.001   0.015   0.000
 -0.001  -0.012  -0.012   0.000   0.002  -0.020   0.000   0.005   0.064   0.001   0.027  -0.002   0.068   0.008   0.001  -0.020
  0.002   0.001   0.003  -0.000  -0.001  -0.006   0.000   0.002   0.035   0.000   0.002  -0.001   0.008  -0.004   0.001  -0.014
 -0.001   0.001   0.000  -0.004  -0.000  -0.000  -0.000  -0.000   0.000   0.033  -0.000   0.015   0.001   0.001  -0.030  -0.000
 -0.014   0.017   0.005  -0.000  -0.000   0.003   0.000  -0.002  -0.000   0.000   0.035   0.000  -0.020  -0.014  -0.000   0.002
 -0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.014   0.000   0.020  -0.001  -0.001  -0.012   0.000
  0.001   0.010   0.010  -0.000  -0.002  -0.012   0.000  -0.002  -0.001   0.001  -0.021  -0.002   0.114   0.054   0.001   0.009


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.193   6.218   1.865  10.276
  2        2.197   6.252   1.768  10.217
  3        2.189   6.213   1.866  10.268
  4        2.190   6.214   1.864  10.268
  5        2.192   6.217   1.867  10.276
  6        2.197   6.251   1.767  10.215
  7        0.643   0.047   0.000   0.689
  8        0.642   0.047   0.000   0.689
  9        0.643   0.047   0.000   0.690
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.643   0.047   0.000   0.690
 14        0.643   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.689
 17        0.643   0.047   0.000   0.690
 18        0.643   0.047   0.000   0.689
 19        0.643   0.047   0.000   0.690
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.643   0.047   0.000   0.689
 23        0.641   0.047   0.000   0.688
 24        0.643   0.047   0.000   0.690
 25        0.644   0.047   0.000   0.691
 26        0.643   0.047   0.000   0.690
 27        0.642   0.047   0.000   0.689
 28        0.643   0.047   0.000   0.690
 29        0.643   0.047   0.000   0.690
 30        0.643   0.047   0.000   0.690
 31        0.615   0.122   0.000   0.737
 32        0.615   0.122   0.000   0.737
 33        0.870   1.770   0.000   2.640
 34        0.871   1.771   0.000   2.642
 35        0.870   1.769   0.000   2.639
 36        0.871   1.771   0.000   2.641
 37        0.870   1.769   0.000   2.639
 38        0.871   1.770   0.000   2.641
 39        0.870   1.769   0.000   2.640
 40        0.870   1.770   0.000   2.640
 41        0.872   1.771   0.000   2.642
 42        0.871   1.771   0.000   2.642
 43        0.870   1.771   0.000   2.641
 44        0.870   1.769   0.000   2.639
 45        0.870   1.771   0.000   2.642
 46        0.870   1.768   0.000   2.638
 47        0.871   1.771   0.000   2.642
 48        0.870   1.770   0.000   2.640
 49        0.871   1.770   0.000   2.641
 50        0.870   1.770   0.000   2.640
 51        0.871   1.771   0.000   2.641
 52        0.871   1.771   0.000   2.642
 53        0.870   1.768   0.000   2.638
 54        0.870   1.769   0.000   2.639
 55        0.870   1.771   0.000   2.641
 56        0.871   1.771   0.000   2.641
 57        0.856   1.700   0.000   2.556
 58        0.865   1.780   0.000   2.645
 59        0.857   1.699   0.000   2.555
 60        0.865   1.777   0.000   2.642
 61        0.857   1.698   0.000   2.555
 62        0.864   1.783   0.000   2.648
 63        0.857   1.697   0.000   2.555
 64        0.865   1.782   0.000   2.647
 65        0.857   1.697   0.000   2.554
 66        0.865   1.777   0.000   2.642
 67        0.856   1.701   0.000   2.557
 68        0.865   1.780   0.000   2.645
 69        0.857   1.699   0.000   2.556
 70        0.865   1.783   0.000   2.647
 71        0.855   1.701   0.000   2.555
 72        0.865   1.781   0.000   2.646
 73        0.857   1.698   0.000   2.555
 74        0.865   1.777   0.000   2.643
 75        0.856   1.700   0.000   2.556
 76        0.865   1.779   0.000   2.644
 77        0.857   1.698   0.000   2.555
 78        0.865   1.783   0.000   2.647
 79        0.856   1.699   0.000   2.555
 80        0.865   1.778   0.000   2.644
 81        1.568   3.586   0.000   5.154
 82        1.569   3.592   0.000   5.161
 83        1.569   3.583   0.000   5.152
 84        1.569   3.583   0.000   5.152
 85        1.569   3.586   0.000   5.155
 86        1.569   3.592   0.000   5.161
 87        1.569   3.583   0.000   5.152
 88        1.568   3.585   0.000   5.153
 89        1.569   3.592   0.000   5.160
 90        1.569   3.593   0.000   5.162
 91        1.569   3.583   0.000   5.152
 92        1.568   3.586   0.000   5.154
 93        1.569   3.583   0.000   5.152
 94        1.569   3.586   0.000   5.155
 95        1.569   3.592   0.000   5.161
 96        1.568   3.585   0.000   5.154
 97        1.569   3.593   0.000   5.162
 98        1.569   3.583   0.000   5.152
 99        1.568   3.593   0.000   5.161
100        1.569   3.583   0.000   5.152
101        1.569   3.585   0.000   5.154
102        1.569   3.583   0.000   5.152
103        1.568   3.586   0.000   5.154
104        1.568   3.590   0.000   5.158
105        1.577   3.491   0.000   5.068
106        1.576   3.492   0.000   5.069
107        1.567   3.549   0.000   5.116
108        1.567   3.549   0.000   5.116
------------------------------------------------
tot      115.292 223.130  10.997 349.418
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.003   0.005   0.427   0.436
  2       -0.000   0.001  -0.103  -0.102
  3        0.004   0.006   0.514   0.523
  4        0.003   0.005   0.448   0.457
  5        0.004   0.006   0.499   0.509
  6       -0.000   0.001  -0.100  -0.100
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 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  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.001   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.001
 33       -0.000  -0.005   0.000  -0.005
 34       -0.000  -0.001   0.000  -0.001
 35        0.000   0.007   0.000   0.007
 36        0.000   0.006   0.000   0.007
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.005   0.000  -0.006
 39        0.000   0.007   0.000   0.007
 40       -0.000  -0.006   0.000  -0.007
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.005   0.000  -0.005
 43        0.000   0.006   0.000   0.007
 44       -0.000  -0.001   0.000  -0.001
 45        0.000   0.007   0.000   0.007
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.006   0.000  -0.007
 48       -0.000  -0.005   0.000  -0.005
 49       -0.000  -0.001   0.000  -0.001
 50        0.000   0.006   0.000   0.007
 51       -0.000  -0.005   0.000  -0.005
 52        0.000   0.006   0.000   0.007
 53       -0.000  -0.001   0.000  -0.001
 54        0.000   0.007   0.000   0.007
 55       -0.000  -0.005   0.000  -0.006
 56        0.000   0.000   0.000   0.000
 57       -0.001  -0.009   0.000  -0.010
 58        0.001   0.008   0.000   0.008
 59        0.000  -0.001   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.004   0.022   0.000   0.026
 62       -0.001  -0.010   0.000  -0.011
 63        0.004   0.024   0.000   0.028
 64       -0.001  -0.008   0.000  -0.008
 65        0.000   0.001   0.000   0.002
 66       -0.000  -0.002   0.000  -0.002
 67       -0.001  -0.012   0.000  -0.012
 68        0.001   0.007   0.000   0.008
 69        0.004   0.025   0.000   0.029
 70       -0.001  -0.008   0.000  -0.009
 71       -0.001  -0.015   0.000  -0.016
 72        0.001   0.007   0.000   0.008
 73        0.000   0.001   0.000   0.002
 74       -0.000  -0.001   0.000  -0.001
 75       -0.000  -0.009   0.000  -0.010
 76        0.001   0.007   0.000   0.008
 77        0.004   0.023   0.000   0.027
 78       -0.001  -0.008   0.000  -0.009
 79        0.000  -0.002   0.000  -0.002
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.005   0.000  -0.004
 82        0.000   0.005   0.000   0.005
 83       -0.000  -0.010   0.000  -0.010
 84       -0.000  -0.006   0.000  -0.006
 85        0.000  -0.008   0.000  -0.008
 86        0.000   0.006   0.000   0.006
 87       -0.000  -0.008   0.000  -0.009
 88        0.000  -0.007   0.000  -0.007
 89        0.000   0.003   0.000   0.003
 90        0.000   0.005   0.000   0.005
 91       -0.000  -0.006   0.000  -0.006
 92        0.000  -0.011   0.000  -0.011
 93       -0.000  -0.007   0.000  -0.007
 94        0.000  -0.008   0.000  -0.008
 95        0.000   0.006   0.000   0.006
 96        0.000  -0.005   0.000  -0.005
 97        0.000   0.005   0.000   0.005
 98       -0.000  -0.010   0.000  -0.010
 99        0.000   0.006   0.000   0.006
100       -0.000  -0.007   0.000  -0.007
101        0.000  -0.009   0.000  -0.009
102       -0.000  -0.009   0.000  -0.009
103        0.000  -0.005   0.000  -0.005
104        0.000   0.003   0.000   0.004
105       -0.001  -0.011   0.000  -0.011
106       -0.001  -0.011   0.000  -0.012
107        0.001   0.005   0.000   0.006
108        0.001   0.005   0.000   0.006
------------------------------------------------
tot        0.028  -0.021   1.686   1.692
 
    FORLOC:  cpu time    0.0685: real time    0.0685
    FORNL :  cpu time   14.4763: real time   14.4802
    STRESS:  cpu time   18.6057: real time   18.6109
    FORCOR:  cpu time    0.4285: real time    0.4288
    OFIELD:  cpu time    0.0011: real time    0.0011

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

         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)   -6.24476

 E6    (eV) :    -4.2379
 E8    (eV) :    -2.0068
 % E8        : 32.14
    FORVDW:  cpu time    0.5327: real time    0.5329

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   325.64141   325.64141   325.64141
  Ewald    2431.93955  3464.84204 16316.48076   820.30903  -120.61649    -6.17376
  Hartree 11294.63131 12081.27893 24362.85061   658.26786   -43.69772   -21.95559
  E(xc)   -2021.08538 -2020.10186 -2020.69561     0.66145    -0.40742     0.05488
  Local  -19414.97386-21219.03019-46494.48334 -1477.00471   146.79721    36.34619
  n-local -1097.79976 -1103.22551 -1079.36262    -2.70796     2.51180     0.71841
  augment   540.16301   541.37827   544.99678     1.25735     0.21713    -1.07111
  Kinetic  7944.77051  7932.63150  8048.85488    -0.71588    15.19477    -7.92020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.43048    -3.43172    -4.41856    -0.01093    -0.00197    -0.00465
  -------------------------------------------------------------------------------------
  Total      -0.14369    -0.01712    -0.13568     0.05621    -0.00268    -0.00582
  in kB      -0.07458    -0.00889    -0.07043     0.02918    -0.00139    -0.00302
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3086.69
      direct lattice vectors                 reciprocal lattice vectors
     7.112164623-12.387342000  0.017061000     0.069881507 -0.040605109  0.000107890
    -7.218127670-12.422380188  0.014230000    -0.069684433 -0.040009093  0.000049395
     0.007132937 -0.033861205-17.363992785     0.000011555 -0.000072685 -0.057590294

  length of vectors
    14.283886674 14.367223082 17.364027266     0.080822098  0.080353283  0.057590341


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.804E+03 0.427E+03 -.229E+01   0.799E+03 -.425E+03 0.229E+01   0.416E+01 -.146E+01 -.315E-02
   0.649E+03 0.356E+03 0.151E+02   -.649E+03 -.356E+03 -.147E+02   0.569E+00 0.898E+00 -.416E+00
   -.272E+02 -.907E+03 0.937E+01   0.265E+02 0.903E+03 -.927E+01   0.677E+00 0.425E+01 -.109E+00
   0.767E+03 -.485E+03 0.764E+00   -.764E+03 0.482E+03 -.716E+00   -.335E+01 0.289E+01 -.484E-01
   -.770E+03 -.475E+03 -.362E+00   0.767E+03 0.472E+03 0.360E+00   0.323E+01 0.275E+01 0.108E-02
   0.163E+02 0.740E+03 0.197E+02   -.160E+02 -.741E+03 -.192E+02   -.351E+00 0.919E+00 -.419E+00
   -.944E+02 0.936E+01 0.748E+01   0.994E+02 -.777E+01 -.101E+02   -.502E+01 -.159E+01 0.260E+01
   0.549E+02 0.718E+02 0.195E+01   -.560E+02 -.770E+02 -.462E+01   0.111E+01 0.514E+01 0.267E+01
   0.400E+02 -.851E+02 0.840E+01   -.439E+02 0.886E+02 -.110E+02   0.387E+01 -.355E+01 0.261E+01
   0.924E+02 -.546E+01 0.814E+01   -.974E+02 0.377E+01 -.107E+02   0.502E+01 0.169E+01 0.254E+01
   -.554E+02 -.776E+02 0.810E+01   0.565E+02 0.827E+02 -.108E+02   -.111E+01 -.512E+01 0.266E+01
   -.332E+02 0.849E+02 0.848E+00   0.370E+02 -.885E+02 -.351E+01   -.384E+01 0.359E+01 0.266E+01
   -.938E+02 -.666E+01 -.735E+01   0.988E+02 0.499E+01 0.992E+01   -.501E+01 0.168E+01 -.257E+01
   0.540E+02 -.777E+02 -.706E+01   -.551E+02 0.828E+02 0.960E+01   0.106E+01 -.517E+01 -.255E+01
   0.370E+02 0.826E+02 -.685E+00   -.410E+02 -.861E+02 0.325E+01   0.399E+01 0.351E+01 -.257E+01
   0.901E+02 0.129E+02 -.509E+00   -.951E+02 -.113E+02 0.316E+01   0.502E+01 -.160E+01 -.266E+01
   -.509E+02 0.775E+02 -.873E+01   0.519E+02 -.827E+02 0.113E+02   -.104E+01 0.518E+01 -.256E+01
   -.418E+02 -.857E+02 -.589E+01   0.458E+02 0.892E+02 0.837E+01   -.400E+01 -.350E+01 -.249E+01
   0.926E+02 -.656E+01 -.952E+01   -.976E+02 0.497E+01 0.121E+02   0.502E+01 0.160E+01 -.260E+01
   -.547E+02 -.781E+02 -.808E+01   0.558E+02 0.832E+02 0.107E+02   -.109E+01 -.514E+01 -.261E+01
   -.334E+02 0.852E+02 -.166E+01   0.373E+02 -.888E+02 0.433E+01   -.383E+01 0.360E+01 -.267E+01
   -.943E+02 0.819E+01 -.671E+01   0.993E+02 -.651E+01 0.926E+01   -.501E+01 -.168E+01 -.255E+01
   0.552E+02 0.723E+02 -.381E+01   -.564E+02 -.774E+02 0.651E+01   0.116E+01 0.511E+01 -.271E+01
   0.403E+02 -.851E+02 -.800E+01   -.442E+02 0.887E+02 0.106E+02   0.389E+01 -.356E+01 -.259E+01
   0.898E+02 0.114E+02 -.116E+01   -.948E+02 -.976E+01 -.140E+01   0.500E+01 -.168E+01 0.256E+01
   -.512E+02 0.775E+02 0.802E+01   0.523E+02 -.827E+02 -.106E+02   -.106E+01 0.519E+01 0.255E+01
   -.418E+02 -.857E+02 0.614E+01   0.458E+02 0.892E+02 -.864E+01   -.400E+01 -.348E+01 0.251E+01
   -.939E+02 -.724E+01 0.831E+01   0.989E+02 0.562E+01 -.109E+02   -.501E+01 0.162E+01 0.260E+01
   0.542E+02 -.778E+02 0.668E+01   -.552E+02 0.829E+02 -.924E+01   0.104E+01 -.517E+01 0.257E+01
   0.374E+02 0.822E+02 -.659E+00   -.414E+02 -.857E+02 -.183E+01   0.400E+01 0.349E+01 0.250E+01
   0.842E+02 0.116E+03 -.532E+02   -.857E+02 -.123E+03 0.578E+02   0.149E+01 0.665E+01 -.470E+01
   -.622E+02 0.130E+03 -.499E+02   0.676E+02 -.134E+03 0.543E+02   -.538E+01 0.446E+01 -.445E+01
   -.211E+03 0.320E+02 -.430E+01   0.212E+03 -.316E+02 0.382E+01   -.168E+01 -.362E+00 0.474E+00
   0.122E+03 0.145E+03 -.932E+01   -.123E+03 -.147E+03 0.872E+01   0.610E+00 0.174E+01 0.589E+00
   0.801E+02 -.193E+03 0.338E+01   -.812E+02 0.194E+03 -.386E+01   0.111E+01 -.128E+01 0.477E+00
   0.197E+03 -.202E+02 0.545E+01   -.199E+03 0.199E+02 -.589E+01   0.171E+01 0.337E+00 0.423E+00
   -.133E+03 -.170E+03 -.124E+01   0.134E+03 0.172E+03 0.719E+00   -.507E+00 -.164E+01 0.516E+00
   -.607E+02 0.186E+03 -.159E+02   0.619E+02 -.187E+03 0.153E+02   -.118E+01 0.139E+01 0.606E+00
   -.207E+03 -.241E+02 -.144E+01   0.209E+03 0.237E+02 0.194E+01   -.173E+01 0.343E+00 -.494E+00
   0.130E+03 -.168E+03 0.462E+01   -.131E+03 0.170E+03 -.418E+01   0.500E+00 -.161E+01 -.437E+00
   0.690E+02 0.177E+03 0.113E+02   -.702E+02 -.178E+03 -.107E+02   0.127E+01 0.141E+01 -.571E+00
   0.190E+03 0.391E+02 0.161E+02   -.192E+03 -.387E+02 -.155E+02   0.182E+01 -.379E+00 -.625E+00
   -.116E+03 0.161E+03 -.680E+01   0.117E+03 -.163E+03 0.726E+01   -.572E+00 0.167E+01 -.452E+00
   -.858E+02 -.199E+03 0.472E+01   0.870E+02 0.200E+03 -.427E+01   -.116E+01 -.127E+01 -.440E+00
   0.198E+03 -.225E+02 -.833E+01   -.200E+03 0.222E+02 0.884E+01   0.169E+01 0.331E+00 -.495E+00
   -.133E+03 -.172E+03 0.527E+00   0.133E+03 0.174E+03 -.178E-01   -.522E+00 -.161E+01 -.505E+00
   -.606E+02 0.186E+03 0.131E+02   0.618E+02 -.188E+03 -.125E+02   -.119E+01 0.144E+01 -.608E+00
   -.211E+03 0.296E+02 0.578E+01   0.213E+03 -.292E+02 -.530E+01   -.166E+01 -.368E+00 -.477E+00
   0.124E+03 0.146E+03 0.459E+01   -.124E+03 -.148E+03 -.394E+01   0.631E+00 0.177E+01 -.644E+00
   0.807E+02 -.193E+03 -.313E+01   -.818E+02 0.194E+03 0.361E+01   0.112E+01 -.130E+01 -.472E+00
   0.190E+03 0.368E+02 -.184E+02   -.192E+03 -.365E+02 0.179E+02   0.159E+01 -.328E+00 0.506E+00
   -.117E+03 0.161E+03 0.464E+01   0.117E+03 -.163E+03 -.509E+01   -.565E+00 0.168E+01 0.441E+00
   -.864E+02 -.200E+03 -.533E+01   0.876E+02 0.201E+03 0.486E+01   -.116E+01 -.124E+01 0.462E+00
   -.208E+03 -.256E+02 0.324E+01   0.210E+03 0.253E+02 -.373E+01   -.171E+01 0.330E+00 0.486E+00
   0.131E+03 -.168E+03 -.609E+01   -.131E+03 0.170E+03 0.561E+01   0.483E+00 -.162E+01 0.475E+00
   0.698E+02 0.177E+03 -.143E+02   -.710E+02 -.178E+03 0.138E+02   0.111E+01 0.125E+01 0.459E+00
   -.327E+02 0.224E+03 -.184E+03   0.330E+02 -.228E+03 0.189E+03   -.258E+00 0.386E+01 -.525E+01
   -.176E+02 0.950E+02 -.636E+02   0.177E+02 -.957E+02 0.644E+02   -.520E-01 0.626E+00 -.774E+00
   0.174E+03 -.142E+03 -.184E+03   -.178E+03 0.144E+03 0.189E+03   0.316E+01 -.215E+01 -.522E+01
   0.659E+02 -.646E+02 -.596E+02   -.665E+02 0.649E+02 0.604E+02   0.541E+00 -.310E+00 -.799E+00
   -.199E+03 -.118E+03 -.171E+03   0.202E+03 0.120E+03 0.177E+03   -.342E+01 -.201E+01 -.539E+01
   -.760E+02 -.492E+02 -.485E+02   0.767E+02 0.496E+02 0.495E+02   -.666E+00 -.357E+00 -.977E+00
   -.371E+01 -.230E+03 -.172E+03   0.372E+01 0.234E+03 0.177E+03   -.586E-03 -.400E+01 -.532E+01
   -.526E+01 -.887E+02 -.480E+02   0.525E+01 0.894E+02 0.490E+02   0.377E-02 -.750E+00 -.972E+00
   -.207E+03 0.845E+02 -.183E+03   0.211E+03 -.862E+02 0.189E+03   -.330E+01 0.172E+01 -.517E+01
   -.871E+02 0.283E+02 -.598E+02   0.876E+02 -.286E+02 0.605E+02   -.516E+00 0.259E+00 -.750E+00
   0.211E+03 0.834E+02 -.184E+03   -.215E+03 -.851E+02 0.189E+03   0.349E+01 0.167E+01 -.535E+01
   0.912E+02 0.322E+02 -.639E+02   -.918E+02 -.326E+02 0.647E+02   0.559E+00 0.333E+00 -.828E+00
   -.180E+01 -.230E+03 0.172E+03   0.181E+01 0.234E+03 -.177E+03   -.886E-02 -.394E+01 0.531E+01
   -.433E+01 -.890E+02 0.478E+02   0.435E+01 0.898E+02 -.488E+02   -.238E-01 -.716E+00 0.942E+00
   0.213E+03 0.848E+02 0.182E+03   -.216E+03 -.864E+02 -.187E+03   0.374E+01 0.163E+01 0.546E+01
   0.927E+02 0.327E+02 0.620E+02   -.934E+02 -.331E+02 -.629E+02   0.627E+00 0.372E+00 0.923E+00
   -.207E+03 0.815E+02 0.185E+03   0.211E+03 -.833E+02 -.190E+03   -.347E+01 0.175E+01 0.513E+01
   -.875E+02 0.260E+02 0.585E+02   0.880E+02 -.263E+02 -.593E+02   -.543E+00 0.320E+00 0.794E+00
   -.339E+02 0.223E+03 0.185E+03   0.342E+02 -.227E+03 -.190E+03   -.296E+00 0.394E+01 0.523E+01
   -.187E+02 0.946E+02 0.632E+02   0.187E+02 -.953E+02 -.640E+02   -.932E-02 0.666E+00 0.795E+00
   -.198E+03 -.116E+03 0.172E+03   0.202E+03 0.118E+03 -.177E+03   -.347E+01 -.195E+01 0.534E+01
   -.755E+02 -.481E+02 0.476E+02   0.762E+02 0.485E+02 -.486E+02   -.670E+00 -.357E+00 0.972E+00
   0.178E+03 -.139E+03 0.182E+03   -.181E+03 0.142E+03 -.187E+03   0.328E+01 -.230E+01 0.531E+01
   0.687E+02 -.632E+02 0.578E+02   -.693E+02 0.635E+02 -.587E+02   0.590E+00 -.336E+00 0.874E+00
   -.382E+03 0.343E+03 -.216E+03   0.419E+03 -.337E+03 0.209E+03   -.372E+02 -.571E+01 0.683E+01
   0.432E+03 0.434E+02 -.235E+03   -.448E+03 -.773E+02 0.227E+03   0.168E+02 0.339E+02 0.770E+01
   -.124E+03 -.506E+03 -.197E+03   0.101E+03 0.536E+03 0.189E+03   0.224E+02 -.307E+02 0.768E+01
   0.366E+03 -.353E+03 -.203E+03   -.404E+03 0.348E+03 0.195E+03   0.378E+02 0.455E+01 0.722E+01
   -.489E+03 -.156E+03 -.209E+03   0.503E+03 0.191E+03 0.201E+03   -.143E+02 -.349E+02 0.738E+01
   0.188E+03 0.404E+03 -.235E+03   -.168E+03 -.436E+03 0.228E+03   -.199E+02 0.317E+02 0.784E+01
   -.375E+03 -.355E+03 0.201E+03   0.413E+03 0.350E+03 -.194E+03   -.380E+02 0.439E+01 -.724E+01
   0.483E+03 -.162E+03 0.217E+03   -.496E+03 0.197E+03 -.210E+03   0.125E+02 -.354E+02 -.700E+01
   -.159E+03 0.390E+03 0.246E+03   0.137E+03 -.421E+03 -.239E+03   0.223E+02 0.312E+02 -.705E+01
   0.255E+03 0.346E+03 0.246E+03   -.292E+03 -.343E+03 -.239E+03   0.376E+02 -.286E+01 -.724E+01
   -.491E+03 0.144E+03 0.199E+03   0.507E+03 -.179E+03 -.192E+03   -.151E+02 0.350E+02 -.746E+01
   0.995E+02 -.498E+03 0.218E+03   -.750E+02 0.527E+03 -.211E+03   -.244E+02 -.291E+02 -.686E+01
   0.371E+03 -.356E+03 0.198E+03   -.408E+03 0.352E+03 -.190E+03   0.378E+02 0.407E+01 -.745E+01
   -.493E+03 -.159E+03 0.206E+03   0.507E+03 0.194E+03 -.198E+03   -.147E+02 -.347E+02 -.781E+01
   0.196E+03 0.408E+03 0.236E+03   -.177E+03 -.439E+03 -.228E+03   -.189E+02 0.307E+02 -.780E+01
   -.384E+03 0.348E+03 0.210E+03   0.421E+03 -.343E+03 -.202E+03   -.371E+02 -.509E+01 -.742E+01
   0.444E+03 0.410E+02 0.232E+03   -.461E+03 -.734E+02 -.223E+03   0.168E+02 0.325E+02 -.827E+01
   -.118E+03 -.503E+03 0.204E+03   0.958E+02 0.533E+03 -.197E+03   0.226E+02 -.307E+02 -.701E+01
   0.250E+03 0.356E+03 -.234E+03   -.288E+03 -.354E+03 0.225E+03   0.371E+02 -.227E+01 0.839E+01
   -.493E+03 0.143E+03 -.202E+03   0.509E+03 -.178E+03 0.195E+03   -.152E+02 0.349E+02 0.697E+01
   0.103E+03 -.508E+03 -.208E+03   -.792E+02 0.537E+03 0.201E+03   -.235E+02 -.297E+02 0.737E+01
   -.380E+03 -.356E+03 -.199E+03   0.418E+03 0.352E+03 0.191E+03   -.380E+02 0.402E+01 0.735E+01
   0.489E+03 -.162E+03 -.215E+03   -.503E+03 0.197E+03 0.208E+03   0.134E+02 -.349E+02 0.695E+01
   -.173E+03 0.397E+03 -.229E+03   0.151E+03 -.428E+03 0.221E+03   0.213E+02 0.314E+02 0.845E+01
   0.678E+02 0.357E+02 -.601E+01   -.778E+02 -.412E+02 0.633E+01   0.998E+01 0.555E+01 -.325E+00
   -.468E+00 0.763E+02 -.660E+01   0.450E+00 -.874E+02 0.691E+01   0.249E-01 0.111E+02 -.311E+00
   0.616E+03 0.342E+03 0.185E+02   -.625E+03 -.321E+03 -.401E+02   0.894E+01 -.209E+02 0.216E+02
   0.116E+02 0.706E+03 0.196E+02   -.355E+02 -.704E+03 -.399E+02   0.238E+02 -.202E+01 0.203E+02
 -----------------------------------------------------------------------------------------------
   -.455E+02 -.160E+02 -.325E+02   0.725E-12 0.568E-12 -.362E-12   0.455E+02 0.160E+02 0.325E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.50348     -9.10752    -13.01198        -0.002271      0.005737      0.001389
     -2.06287     -9.44133    -13.02939         0.001955     -0.000374     -0.003104
      0.02379     -6.53978    -13.02942         0.001404      0.001943     -0.002593
     -1.54345    -15.63734     -4.32438         0.004878     -0.006491     -0.000053
      1.42066    -15.64604     -4.32431        -0.002154      0.004057     -0.000630
     -0.10684    -18.88895     -4.35066         0.000669      0.003556      0.000124
      2.10940    -11.73130     -9.74405         0.004788      0.007208      0.002448
     -4.09729     -8.39072     -9.76474        -0.008156     -0.002814      0.001513
      1.95439     -4.63184     -9.75007         0.003511      0.000737     -0.003816
     -2.17803    -13.04275     -1.03034        -0.002081     -0.003272     -0.002734
      3.99600    -16.42599     -1.06814         0.003415      0.002110      0.002924
     -2.00713    -20.14286     -1.06717        -0.000458      0.002009      0.000163
      2.10584    -13.05109     -7.61841         0.004125      0.003436      0.003927
     -4.12505    -16.39609     -7.60879         0.010471      0.002689     -0.000158
      1.85015    -20.11663     -7.62749        -0.004516     -0.004817     -0.003789
     -2.16630    -11.74638    -16.27407        -0.003640      0.000402     -0.000251
      4.08252     -8.40221    -16.31169        -0.002228      0.000206      0.004384
     -1.94349     -4.72325    -16.32984         0.002800      0.004108     -0.002822
     -2.20001    -13.02109     -7.60507        -0.002167      0.000865      0.003113
      4.02578    -16.40561     -7.59267         0.001098      0.000255     -0.004011
     -2.03121    -20.16164     -7.56876         0.002231      0.002342      0.001563
      2.13823    -11.70936    -16.30279         0.000955      0.007486      0.000074
     -4.14923     -8.41836    -16.25193        -0.006662      0.001262     -0.002023
      1.97371     -4.64695    -16.29834         0.002288      0.003857      0.003547
     -2.19515    -11.70481     -9.73084         0.001253      0.003303      0.000254
      4.06355     -8.38780     -9.71865        -0.003540     -0.002061     -0.003612
     -1.90639     -4.68916     -9.71692        -0.002830      0.002349      0.003113
      2.12823    -13.01054     -1.05515         0.000467      0.002900     -0.000670
     -4.10124    -16.38086     -1.04302         0.007686      0.003563     -0.000036
      1.80558    -20.12737     -0.99948        -0.006429     -0.004687      0.004850
     -3.75767    -11.21756    -12.40161        -0.017027     -0.003160     -0.019666
      0.67216    -21.22229     -3.75895         0.001032     -0.018042     -0.018226
      1.17340    -12.02037     -9.26785         0.002657      0.008505      0.000479
     -3.88502     -7.43795     -9.28184        -0.002524     -0.002935      0.001361
      2.67108     -5.29810     -9.27150         0.004020      0.002670      0.001140
     -1.24235    -12.73402     -0.56629        -0.001954     -0.000251     -0.003173
      3.78106    -17.37679     -0.58187         0.000203     -0.001284     -0.000113
     -2.71590    -19.47144     -0.58421         0.000864      0.000880     -0.000657
      1.17162    -12.74562     -8.08754         0.003312      0.003275     -0.000923
     -3.92170    -17.35917     -8.07573         0.007389     -0.000817      0.002169
      2.58497    -19.46071     -8.09246        -0.004640     -0.001283     -0.001771
     -1.23318    -12.03675    -16.75502        -0.002238      0.000057     -0.003312
      3.88373     -7.43935    -16.78040        -0.002160     -0.001396      0.000119
     -2.68310     -5.38082    -16.78520         0.002148      0.000718     -0.002634
     -1.26417    -12.73081     -8.08062         0.000671     -0.000535      0.001466
      3.81587    -17.36205     -8.07040        -0.004608     -0.000871     -0.002053
     -2.73761    -19.48957     -8.05419         0.002329      0.000408      0.000192
      1.20214    -12.01481    -16.76879        -0.001438      0.009693      0.002055
     -3.92875     -7.47146    -16.74323        -0.001297      0.000747     -0.001057
      2.69245     -5.31385    -16.77260         0.000778      0.002361      0.001572
     -1.26072    -12.00942     -9.26167        -0.000175      0.003336      0.002937
      3.86162     -7.42434     -9.25280        -0.000504     -0.001684      0.000970
     -2.64699     -5.34359     -9.25827        -0.002032     -0.003205      0.000684
      1.19361    -12.71526     -0.58004         0.000861      0.004191      0.000923
     -3.90094    -17.34306     -0.57330         0.003226      0.002120      0.002678
      2.54409    -19.46999     -0.54287        -0.002044     -0.001400     -0.002656
     -0.05516    -10.84228    -11.10064        -0.002079      0.004656     -0.002642
     -0.04292    -11.64418     -9.87136         0.001884      0.006224     -0.000206
     -2.24771     -6.99789    -11.10257        -0.001483     -0.007008      0.000859
     -2.93931     -6.57695     -9.87104        -0.000249     -0.004844     -0.002861
      2.25405     -6.95063    -11.08912        -0.004042      0.001848     -0.005856
      2.94892     -6.54469     -9.87158        -0.002187     -0.000962      0.001549
     -0.02928    -13.91482     -2.38989         0.000933     -0.000521     -0.006868
     -0.02521    -13.09840     -1.17747         0.002716     -0.001710      0.000337
      2.13505    -17.86558     -2.40845        -0.001209      0.002103      0.002225
      2.83921    -18.24360     -1.16905        -0.005367     -0.000309     -0.002512
     -2.28699    -17.84314     -2.41482         0.010001     -0.001173     -0.001750
     -2.98664    -18.22428     -1.18410         0.001373      0.002115     -0.002470
     -0.05131    -13.91651     -6.26018         0.004221     -0.003820      0.006657
     -0.04711    -13.10808     -7.47713         0.001490     -0.001534      0.000622
     -2.30415    -17.85291     -6.23684         0.018124     -0.001767      0.005562
     -3.00851    -18.23922     -7.45856         0.008634      0.000963      0.003695
      2.14128    -17.83371     -6.26159        -0.000197     -0.004352      0.003688
      2.86902    -18.22326     -7.48409        -0.004776     -0.002627      0.004392
     -0.03429    -10.83591    -14.93799        -0.010413      0.005294      0.006334
     -0.01493    -11.64972    -16.16024        -0.002947      0.007015      0.001585
      2.25740     -6.96256    -14.95808        -0.002693      0.003084      0.007902
      2.96572     -6.55972    -16.17064        -0.004870     -0.002430      0.001104
     -2.27856     -7.01916    -14.93627        -0.001134     -0.005135      0.001077
     -2.97894     -6.60850    -16.16118         0.004340     -0.002127      0.000649
      1.06631    -10.43479    -11.59423         0.003740     -0.000812     -0.007327
     -2.56265     -8.13342    -11.60577        -0.003986     -0.006778     -0.002802
      1.37126     -6.16470    -11.61144        -0.003884      0.001136     -0.004950
     -1.15455    -14.29572     -2.89684        -0.003099      0.002988     -0.006551
      2.35798    -16.69879     -2.91075        -0.005788      0.000279     -0.000485
     -1.47421    -18.69093     -2.93291         0.019526      0.002986      0.006091
      1.07212    -14.29853     -5.75010         0.005317     -0.001552      0.008049
     -2.47833    -16.67383     -5.74114        -0.001431     -0.004710      0.006332
      1.28782    -18.65851     -5.78339         0.008506     -0.008460      0.017616
     -1.17555    -10.52365    -14.44478        -0.010994     -0.000976      0.005130
      2.48888     -8.12373    -14.44179         0.005206      0.001747      0.007187
     -1.35229     -6.26545    -14.45229        -0.004043     -0.002630      0.009274
     -1.17751    -14.28647     -5.74595        -0.000558     -0.000533      0.000545
      2.37316    -16.67488     -5.74474        -0.010322     -0.003973     -0.000541
     -1.48937    -18.70440     -5.71332         0.026482      0.007268      0.000574
      1.08476    -10.44177    -14.42681        -0.001046      0.004669      0.002432
     -2.59811     -8.14858    -14.41005         0.002355     -0.003185      0.001196
      1.36659     -6.17424    -14.45364        -0.008093     -0.002871      0.007073
     -1.19250    -10.55164    -11.61881        -0.001502      0.009463      0.003337
      2.48870     -8.11736    -11.59459         0.000943      0.001913     -0.001809
     -1.34248     -6.22939    -11.60600        -0.001888     -0.006560     -0.006401
      1.09516    -14.29002     -2.90424         0.002608     -0.008444      0.000313
     -2.48556    -16.66766     -2.91319         0.001541     -0.005828     -0.005074
      1.31130    -18.70441     -2.91665         0.000083      0.004454     -0.007844
     -0.20736     -8.39391    -13.00567        -0.003263     -0.000291     -0.001385
     -0.05559    -16.76937     -4.31315         0.007432      0.002677     -0.003161
     -3.59174    -10.43944    -12.95683        -0.016943      0.005158     -0.008534
      0.03823    -20.70788     -4.28330        -0.010685     -0.024075     -0.006941
 -----------------------------------------------------------------------------------
    total drift:                               -0.028284      0.025338     -0.033706


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -802.49757460 eV

  energy  without entropy=     -802.49757460  energy(sigma->0) =     -802.49757460
 


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


    POTLOK:  cpu time    0.4387: real time    0.4390


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


 stress matrix after NEB project (eV)
     -0.14369      0.05621     -0.00582
      0.05621     -0.01712     -0.00268
     -0.00582     -0.00268     -0.13568
  FORCES: max atom, RMS     0.027467    0.009012
  FORCE total and by dimension    0.093659    0.026482
  Stress total and by dimension    0.213893    0.143689
 writing wavefunctions
     LOOP+:  cpu time  112.0538: real time  112.1319
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.193   6.218   1.865  10.276
  2        2.197   6.252   1.768  10.217
  3        2.189   6.213   1.866  10.268
  4        2.190   6.214   1.864  10.268
  5        2.192   6.217   1.867  10.276
  6        2.197   6.251   1.767  10.215
  7        0.643   0.047   0.000   0.689
  8        0.642   0.047   0.000   0.689
  9        0.643   0.047   0.000   0.690
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.643   0.047   0.000   0.690
 14        0.643   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.689
 17        0.643   0.047   0.000   0.690
 18        0.643   0.047   0.000   0.689
 19        0.643   0.047   0.000   0.690
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.643   0.047   0.000   0.689
 23        0.641   0.047   0.000   0.688
 24        0.643   0.047   0.000   0.690
 25        0.644   0.047   0.000   0.691
 26        0.643   0.047   0.000   0.690
 27        0.642   0.047   0.000   0.689
 28        0.643   0.047   0.000   0.690
 29        0.643   0.047   0.000   0.690
 30        0.643   0.047   0.000   0.690
 31        0.615   0.122   0.000   0.737
 32        0.615   0.122   0.000   0.737
 33        0.870   1.770   0.000   2.640
 34        0.871   1.771   0.000   2.642
 35        0.870   1.769   0.000   2.639
 36        0.871   1.771   0.000   2.641
 37        0.870   1.769   0.000   2.639
 38        0.871   1.770   0.000   2.641
 39        0.870   1.769   0.000   2.640
 40        0.870   1.770   0.000   2.640
 41        0.872   1.771   0.000   2.642
 42        0.871   1.771   0.000   2.642
 43        0.870   1.771   0.000   2.641
 44        0.870   1.769   0.000   2.639
 45        0.870   1.771   0.000   2.642
 46        0.870   1.768   0.000   2.638
 47        0.871   1.771   0.000   2.642
 48        0.870   1.770   0.000   2.640
 49        0.871   1.770   0.000   2.641
 50        0.870   1.770   0.000   2.640
 51        0.871   1.771   0.000   2.641
 52        0.871   1.771   0.000   2.642
 53        0.870   1.768   0.000   2.638
 54        0.870   1.769   0.000   2.639
 55        0.870   1.771   0.000   2.641
 56        0.871   1.771   0.000   2.641
 57        0.856   1.700   0.000   2.556
 58        0.865   1.780   0.000   2.645
 59        0.857   1.699   0.000   2.555
 60        0.865   1.777   0.000   2.642
 61        0.857   1.698   0.000   2.555
 62        0.864   1.783   0.000   2.648
 63        0.857   1.697   0.000   2.555
 64        0.865   1.782   0.000   2.647
 65        0.857   1.697   0.000   2.554
 66        0.865   1.777   0.000   2.642
 67        0.856   1.701   0.000   2.557
 68        0.865   1.780   0.000   2.645
 69        0.857   1.699   0.000   2.556
 70        0.865   1.783   0.000   2.647
 71        0.855   1.701   0.000   2.555
 72        0.865   1.781   0.000   2.646
 73        0.857   1.698   0.000   2.555
 74        0.865   1.777   0.000   2.643
 75        0.856   1.700   0.000   2.556
 76        0.865   1.779   0.000   2.644
 77        0.857   1.698   0.000   2.555
 78        0.865   1.783   0.000   2.647
 79        0.856   1.699   0.000   2.555
 80        0.865   1.778   0.000   2.644
 81        1.568   3.586   0.000   5.154
 82        1.569   3.592   0.000   5.161
 83        1.569   3.583   0.000   5.152
 84        1.569   3.583   0.000   5.152
 85        1.569   3.586   0.000   5.155
 86        1.569   3.592   0.000   5.161
 87        1.569   3.583   0.000   5.152
 88        1.568   3.585   0.000   5.153
 89        1.569   3.592   0.000   5.160
 90        1.569   3.593   0.000   5.162
 91        1.569   3.583   0.000   5.152
 92        1.568   3.586   0.000   5.154
 93        1.569   3.583   0.000   5.152
 94        1.569   3.586   0.000   5.155
 95        1.569   3.592   0.000   5.161
 96        1.568   3.585   0.000   5.154
 97        1.569   3.593   0.000   5.162
 98        1.569   3.583   0.000   5.152
 99        1.568   3.593   0.000   5.161
100        1.569   3.583   0.000   5.152
101        1.569   3.585   0.000   5.154
102        1.569   3.583   0.000   5.152
103        1.568   3.586   0.000   5.154
104        1.568   3.590   0.000   5.158
105        1.577   3.491   0.000   5.068
106        1.576   3.492   0.000   5.069
107        1.567   3.549   0.000   5.116
108        1.567   3.549   0.000   5.116
------------------------------------------------
tot      115.292 223.130  10.997 349.418
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.003   0.005   0.427   0.436
  2       -0.000   0.001  -0.103  -0.102
  3        0.004   0.006   0.514   0.523
  4        0.003   0.005   0.448   0.457
  5        0.004   0.006   0.499   0.509
  6       -0.000   0.001  -0.100  -0.100
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 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  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.001   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.001
 33       -0.000  -0.005   0.000  -0.005
 34       -0.000  -0.001   0.000  -0.001
 35        0.000   0.007   0.000   0.007
 36        0.000   0.006   0.000   0.007
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.005   0.000  -0.006
 39        0.000   0.007   0.000   0.007
 40       -0.000  -0.006   0.000  -0.007
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.005   0.000  -0.005
 43        0.000   0.006   0.000   0.007
 44       -0.000  -0.001   0.000  -0.001
 45        0.000   0.007   0.000   0.007
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.006   0.000  -0.007
 48       -0.000  -0.005   0.000  -0.005
 49       -0.000  -0.001   0.000  -0.001
 50        0.000   0.006   0.000   0.007
 51       -0.000  -0.005   0.000  -0.005
 52        0.000   0.006   0.000   0.007
 53       -0.000  -0.001   0.000  -0.001
 54        0.000   0.007   0.000   0.007
 55       -0.000  -0.005   0.000  -0.006
 56        0.000   0.000   0.000   0.000
 57       -0.001  -0.009   0.000  -0.010
 58        0.001   0.008   0.000   0.008
 59        0.000  -0.001   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.004   0.022   0.000   0.026
 62       -0.001  -0.010   0.000  -0.011
 63        0.004   0.024   0.000   0.028
 64       -0.001  -0.008   0.000  -0.008
 65        0.000   0.001   0.000   0.002
 66       -0.000  -0.002   0.000  -0.002
 67       -0.001  -0.012   0.000  -0.012
 68        0.001   0.007   0.000   0.008
 69        0.004   0.025   0.000   0.029
 70       -0.001  -0.008   0.000  -0.009
 71       -0.001  -0.015   0.000  -0.016
 72        0.001   0.007   0.000   0.008
 73        0.000   0.001   0.000   0.002
 74       -0.000  -0.001   0.000  -0.001
 75       -0.000  -0.009   0.000  -0.010
 76        0.001   0.007   0.000   0.008
 77        0.004   0.023   0.000   0.027
 78       -0.001  -0.008   0.000  -0.009
 79        0.000  -0.002   0.000  -0.002
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.005   0.000  -0.004
 82        0.000   0.005   0.000   0.005
 83       -0.000  -0.010   0.000  -0.010
 84       -0.000  -0.006   0.000  -0.006
 85        0.000  -0.008   0.000  -0.008
 86        0.000   0.006   0.000   0.006
 87       -0.000  -0.008   0.000  -0.009
 88        0.000  -0.007   0.000  -0.007
 89        0.000   0.003   0.000   0.003
 90        0.000   0.005   0.000   0.005
 91       -0.000  -0.006   0.000  -0.006
 92        0.000  -0.011   0.000  -0.011
 93       -0.000  -0.007   0.000  -0.007
 94        0.000  -0.008   0.000  -0.008
 95        0.000   0.006   0.000   0.006
 96        0.000  -0.005   0.000  -0.005
 97        0.000   0.005   0.000   0.005
 98       -0.000  -0.010   0.000  -0.010
 99        0.000   0.006   0.000   0.006
100       -0.000  -0.007   0.000  -0.007
101        0.000  -0.009   0.000  -0.009
102       -0.000  -0.009   0.000  -0.009
103        0.000  -0.005   0.000  -0.005
104        0.000   0.003   0.000   0.004
105       -0.001  -0.011   0.000  -0.011
106       -0.001  -0.011   0.000  -0.012
107        0.001   0.005   0.000   0.006
108        0.001   0.005   0.000   0.006
------------------------------------------------
tot        0.028  -0.021   1.686   1.692
 

 total amount of memory used by VASP on root node   199196. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33546. kBytes
   fftplans  :      10678. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      193.202
                            User time (sec):      191.169
                          System time (sec):        2.033
                         Elapsed time (sec):      195.012
  
                   Maximum memory used (kb):      394376.
                   Average memory used (kb):           0.
  
                          Minor page faults:        98273
                          Major page faults:           10
                 Voluntary context switches:         7162
