 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.29  11:04:55
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    6 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ti  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.529  0.239  0.750- 114 1.64 101 2.02  86 2.02 105 2.05  96 2.05
   2  0.239  0.518  0.751- 112 1.82 102 1.97  95 1.98 104 1.99  87 2.00 110 2.15
   3  0.265  0.267  0.750- 110 1.70 106 1.99  97 1.99 103 2.01  88 2.01
   4  0.527  0.736  0.250- 111 1.87 108 1.99  93 1.99  98 1.99  89 1.99
   5  0.735  0.528  0.250- 111 1.86  90 1.98  99 1.98 107 2.00  92 2.00
   6  0.762  0.763  0.251- 113 1.82 100 1.97  94 2.00  91 2.00 109 2.00 111 2.13
   7  0.617  0.325  0.561-  37 1.09
   8  0.051  0.622  0.564-  38 1.09
   9  0.324  0.052  0.562-  39 1.09
  10  0.373  0.677  0.064-  40 1.09
  11  0.946  0.379  0.064-  41 1.09
  12  0.678  0.947  0.061-  42 1.09
  13  0.672  0.377  0.438-  43 1.09
  14  0.379  0.944  0.440-  44 1.09
  15  0.945  0.677  0.441-  45 1.09
  16  0.317  0.623  0.942-  46 1.09
  17  0.624  0.053  0.938-  47 1.09
  18  0.053  0.323  0.942-  48 1.09
  19  0.370  0.676  0.435-  49 1.09
  20  0.945  0.377  0.438-  50 1.09
  21  0.678  0.948  0.439-  51 1.09
  22  0.616  0.322  0.942-  52 1.09
  23  0.048  0.625  0.935-  53 1.09
  24  0.324  0.052  0.938-  54 1.09
  25  0.314  0.623  0.556-  55 1.09
  26  0.623  0.055  0.562-  56 1.09
  27  0.053  0.321  0.560-  57 1.09
  28  0.672  0.375  0.064-  58 1.09
  29  0.379  0.943  0.060-  59 1.09
  30  0.942  0.680  0.057-  60 1.09
  31  0.181  0.713  0.720- 112 0.97
  32  0.909  0.810  0.223- 113 0.97
  33  0.745  0.998  0.751-  85 1.10
  34  0.763  0.886  0.694-  85 1.10
  35  0.724  0.896  0.792-  85 1.10
  36  0.858  0.866  0.769-  85 1.10
  37  0.563  0.401  0.532-   7 1.09  43 1.39  62 1.41
  38  0.028  0.569  0.536-   8 1.09  45 1.38  64 1.41
  39  0.401  0.029  0.535-   9 1.09  44 1.39  66 1.41
  40  0.425  0.599  0.037-  10 1.09  46 1.39  68 1.41
  41  0.969  0.432  0.035-  11 1.09  48 1.39  70 1.41
  42  0.601  0.970  0.034-  12 1.09  47 1.39  72 1.41
  43  0.594  0.430  0.464-  13 1.09  37 1.39  74 1.41
  44  0.432  0.969  0.467-  14 1.09  39 1.39  76 1.41
  45  0.969  0.600  0.468-  15 1.09  38 1.38  78 1.41
  46  0.394  0.569  0.970-  16 1.09  40 1.39  80 1.41
  47  0.571  0.029  0.966-  17 1.09  42 1.39  82 1.41
  48  0.028  0.401  0.967-  18 1.09  41 1.39  84 1.41
  49  0.423  0.599  0.462-  19 1.09  55 1.39  74 1.41
  50  0.969  0.430  0.466-  20 1.09  57 1.39  78 1.41
  51  0.601  0.971  0.467-  21 1.09  56 1.39  76 1.41
  52  0.564  0.399  0.970-  22 1.09  58 1.39  80 1.41
  53  0.026  0.572  0.964-  23 1.09  60 1.38  84 1.41
  54  0.402  0.028  0.966-  24 1.09  59 1.39  82 1.41
  55  0.392  0.570  0.530-  25 1.09  49 1.39  62 1.41
  56  0.571  0.030  0.534-  26 1.09  51 1.39  66 1.41
  57  0.029  0.399  0.533-  27 1.09  50 1.39  64 1.41
  58  0.594  0.428  0.037-  28 1.09  52 1.39  68 1.41
  59  0.432  0.968  0.033-  29 1.09  54 1.39  72 1.41
  60  0.968  0.602  0.032-  30 1.09  53 1.38  70 1.41
  61  0.432  0.440  0.638-  86 1.27 104 1.29  62 1.48
  62  0.462  0.471  0.566-  55 1.41  37 1.41  61 1.48
  63  0.124  0.437  0.640-  87 1.28 106 1.29  64 1.47
  64  0.059  0.468  0.569-  57 1.41  38 1.41  63 1.47
  65  0.439  0.126  0.640- 105 1.27  88 1.29  66 1.48
  66  0.470  0.060  0.569-  39 1.41  56 1.41  65 1.48
  67  0.560  0.562  0.140- 107 1.29  89 1.29  68 1.46
  68  0.525  0.529  0.071-  58 1.41  40 1.41  67 1.46
  69  0.874  0.567  0.140- 109 1.28  90 1.29  70 1.47
  70  0.939  0.533  0.069-  41 1.41  60 1.41  69 1.47
  71  0.566  0.875  0.139-  91 1.28 108 1.29  72 1.47
  72  0.532  0.939  0.068-  59 1.41  42 1.41  71 1.47
  73  0.559  0.562  0.360-  92 1.29  98 1.29  74 1.46
  74  0.524  0.529  0.429-  43 1.41  49 1.41  73 1.46
  75  0.565  0.875  0.361- 100 1.29  93 1.29  76 1.47
  76  0.531  0.940  0.432-  51 1.41  44 1.41  75 1.47
  77  0.874  0.565  0.361-  94 1.28  99 1.29  78 1.47
  78  0.939  0.530  0.432-  45 1.41  50 1.41  77 1.47
  79  0.433  0.437  0.863- 101 1.27  95 1.28  80 1.48
  80  0.463  0.469  0.936-  46 1.41  52 1.41  79 1.48
  81  0.440  0.125  0.860-  96 1.27 103 1.29  82 1.48
  82  0.471  0.059  0.931-  54 1.41  47 1.41  81 1.48
  83  0.122  0.438  0.860- 102 1.28  97 1.29  84 1.47
  84  0.057  0.471  0.931-  48 1.41  53 1.41  83 1.47
  85  0.772  0.912  0.751-  33 1.10  36 1.10  35 1.10  34 1.10
  86  0.499  0.349  0.667-  61 1.27   1 2.02
  87  0.150  0.503  0.669-  63 1.28   2 2.00
  88  0.345  0.155  0.670-  65 1.29   3 2.01
  89  0.498  0.656  0.169-  67 1.29   4 1.99
  90  0.842  0.505  0.169-  69 1.29   5 1.98
  91  0.657  0.851  0.169-  71 1.28   6 2.00
  92  0.653  0.499  0.331-  73 1.29   5 2.00
  93  0.504  0.842  0.332-  75 1.29   4 1.99
  94  0.849  0.657  0.333-  77 1.28   6 2.00
  95  0.341  0.504  0.833-  79 1.28   2 1.98
  96  0.506  0.151  0.833-  81 1.27   1 2.05
  97  0.155  0.344  0.832-  83 1.29   3 1.99
  98  0.497  0.657  0.331-  73 1.29   4 1.99
  99  0.842  0.504  0.332-  77 1.29   5 1.98
 100  0.657  0.852  0.331-  75 1.29   6 1.97
 101  0.500  0.347  0.834-  79 1.27   1 2.02
 102  0.148  0.504  0.830-  83 1.28   2 1.97
 103  0.346  0.155  0.831-  81 1.29   3 2.01
 104  0.341  0.507  0.669-  61 1.29   2 1.99
 105  0.505  0.151  0.667-  65 1.27   1 2.05
 106  0.154  0.343  0.669-  63 1.29   3 1.99
 107  0.654  0.499  0.169-  67 1.29   5 2.00
 108  0.503  0.843  0.168-  71 1.29   4 1.99
 109  0.851  0.658  0.169-  69 1.28   6 2.00
 110  0.325  0.345  0.750-   3 1.70   2 2.15
 111  0.677  0.676  0.250-   5 1.86   4 1.87   6 2.13
 112  0.167  0.664  0.750-  31 0.97   2 1.82
 113  0.842  0.829  0.249-  32 0.97   6 1.82
 114  0.661  0.179  0.749-   1 1.64
 

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
  0.035004 -0.020193 -0.000021      1.000000
  0.000000  0.040177 -0.000006      1.000000
  0.035004  0.019984 -0.000028      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    294
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  30  49  29
 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 =     472.0000    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 =  0.85E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.08       182.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.875437  1.654336 10.427365  0.766390
  Thomas-Fermi vector in A             =   1.995108
 
 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           58
 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 :     3086.68
      direct lattice vectors                 reciprocal lattice vectors
    14.283900000  0.000000000  0.000000000     0.070008891 -0.040385121 -0.000042681
     7.178995713 12.445017332  0.000000000     0.000000000  0.080353444 -0.000012811
     0.012182970  0.002768462 17.363995505     0.000000000  0.000000000  0.057590432

  length of vectors
    14.283900000 14.367200000 17.364000000     0.080822055  0.080353445  0.057590432


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3086.68
      direct lattice vectors                 reciprocal lattice vectors
    14.283900000  0.000000000  0.000000000     0.070008891 -0.040385121 -0.000042681
     7.178995713 12.445017332  0.000000000     0.000000000  0.080353444 -0.000012811
     0.012182970  0.002768462 17.363995505     0.000000000  0.000000000  0.057590432

  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
   0.03500445 -0.02019256 -0.00002134       0.250
   0.00000000  0.04017672 -0.00000641       0.250
   0.03500445  0.01998416 -0.00002775       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) 
   0.52897177  0.23929994  0.74999756
   0.23866549  0.51768078  0.75095244
   0.26541562  0.26744902  0.75036612
   0.52668065  0.73630568  0.25017232
   0.73524670  0.52778213  0.25006985
   0.76164503  0.76283916  0.25114919
   0.61657785  0.32534041  0.56052173
   0.05131024  0.62190589  0.56396860
   0.32373829  0.05189505  0.56193491
   0.37253093  0.67671592  0.06373978
   0.94587175  0.37904267  0.06375040
   0.67839420  0.94688954  0.06080584
   0.67236768  0.37709649  0.43814104
   0.37882433  0.94352670  0.44044470
   0.94471484  0.67716980  0.44145014
   0.31675889  0.62291151  0.94236625
   0.62441202  0.05318472  0.93808282
   0.05288406  0.32317885  0.94152026
   0.37006445  0.67582487  0.43476518
   0.94504592  0.37728733  0.43790175
   0.67788762  0.94832494  0.43927490
   0.61635998  0.32233518  0.94192844
   0.04826563  0.62512236  0.93481398
   0.32405789  0.05167375  0.93844652
   0.31416077  0.62306478  0.55645741
   0.62348303  0.05460148  0.56189318
   0.05308783  0.32145550  0.55970842
   0.67205675  0.37518078  0.06381497
   0.37887597  0.94325775  0.05994605
   0.94229214  0.68047883  0.05746204
   0.18082380  0.71329539  0.72043244
   0.90935784  0.80975487  0.22323181
   0.74463890  0.99810170  0.75077706
   0.76347086  0.88611236  0.69366737
   0.72363545  0.89581872  0.79231066
   0.85768853  0.86645877  0.76850057
   0.56329809  0.40128725  0.53190097
   0.02795177  0.56901696  0.53556135
   0.40112919  0.02856588  0.53469328
   0.42469112  0.59896699  0.03702187
   0.96928862  0.43194704  0.03534537
   0.60110993  0.97023586  0.03350682
   0.59396902  0.42996459  0.46426329
   0.43150076  0.96883779  0.46711982
   0.96912586  0.59950643  0.46777507
   0.39395883  0.56938577  0.96980589
   0.57128090  0.02911609  0.96568637
   0.02820592  0.40112454  0.96743437
   0.42293271  0.59899577  0.46242769
   0.96924989  0.42993533  0.46570687
   0.60060908  0.97140858  0.46656623
   0.56362642  0.39908568  0.96976235
   0.02582270  0.57183804  0.96379304
   0.40151251  0.02809578  0.96560378
   0.39224213  0.56998013  0.52996268
   0.57056120  0.03027430  0.53436219
   0.02876351  0.39912138  0.53339054
   0.59425854  0.42838385  0.03707857
   0.43174268  0.96833031  0.03319635
   0.96750435  0.60225750  0.03184685
   0.43214110  0.43971957  0.63845275
   0.46238922  0.47124585  0.56552469
   0.12373859  0.43655761  0.63992015
   0.05861242  0.46843647  0.56913792
   0.43902264  0.12560552  0.64010392
   0.47035296  0.05985194  0.56897625
   0.56017065  0.56214959  0.13994617
   0.52523293  0.52880756  0.07120935
   0.87438203  0.56688000  0.13967783
   0.93862976  0.53269034  0.06864656
   0.56550157  0.87476863  0.13930826
   0.53162447  0.93930127  0.06810853
   0.55927775  0.56248141  0.36013836
   0.52429943  0.52937240  0.42904407
   0.56544409  0.87516289  0.36130306
   0.53138376  0.94004093  0.43212008
   0.87374282  0.56524481  0.36141028
   0.93901345  0.53033482  0.43201000
   0.43294264  0.43748149  0.86290940
   0.46343310  0.46945179  0.93550579
   0.43950045  0.12522800  0.86023917
   0.47094398  0.05912032  0.93124806
   0.12247654  0.43781935  0.86033873
   0.05720410  0.47067689  0.93085405
   0.77243688  0.91183277  0.75135234
   0.49880036  0.34893661  0.66679645
   0.14950630  0.50271593  0.66862521
   0.34545318  0.15468946  0.67000399
   0.49779998  0.65613983  0.16877937
   0.84199797  0.50510889  0.16912539
   0.65681807  0.85128597  0.16896143
   0.65347596  0.49930142  0.33141350
   0.50415719  0.84197856  0.33235648
   0.84920357  0.65692268  0.33277157
   0.34077693  0.50367042  0.83348610
   0.50589653  0.15075515  0.83255842
   0.15451697  0.34354857  0.83187870
   0.49683043  0.65650745  0.33131295
   0.84153164  0.50352129  0.33170635
   0.65703744  0.85155405  0.33140158
   0.50030913  0.34730770  0.83394871
   0.14780869  0.50399681  0.83034939
   0.34558066  0.15495567  0.83084462
   0.34075556  0.50662209  0.66897477
   0.50527231  0.15148562  0.66746427
   0.15414098  0.34302074  0.66940800
   0.65438868  0.49888832  0.16862684
   0.50326561  0.84260641  0.16836429
   0.85066727  0.65799990  0.16918957
   0.32513593  0.34457934  0.74969794
   0.67682394  0.67571351  0.24970310
   0.16717431  0.66390082  0.74984239
   0.84177096  0.82925488  0.24901697
   0.66124551  0.17899266  0.74934743
 
 position of ions in cartesian coordinates  (Angst):
   9.28285038  2.98016829 13.02295420
   7.13465089  6.44462521 13.03953488
   5.72032725  3.33048510 13.02935394
  12.81203694  9.16402953  4.34399103
  14.29418253  6.56895002  4.34221176
  16.35874026  9.49424182  4.36095337
  11.14958255  4.05041888  9.73289681
   5.20444091  7.74119092  9.79274823
   5.00364576  0.64739054  9.75743529
  10.18011173  8.42191781  1.10677726
  16.23265987  4.71736915  1.10696166
  16.48857169 11.78422503  1.05583225
  12.31654466  4.69418528  7.60787903
  12.19002886 11.74342551  7.64787982
  18.36098957  8.42861209  7.66533827
   9.00791218  7.75475347 16.36324333
   9.31228036  0.66448177 16.28886587
   3.08696069  4.02457291 16.34855361
  10.14300415  8.41185582  7.54926067
  16.21282043  4.69655962  7.60372394
  16.49625138 11.80313643  7.62756736
  11.12954266  4.01407464 16.35564123
   5.18856089  7.78224654 16.23210567
   5.01120928  0.64567883 16.29518116
   8.96719973  7.75559257  9.66232390
   9.30459849  0.68107191  9.75671066
   3.07284780  4.00206879  9.71877453
  12.29379009  4.66930798  1.10808290
  12.18420014 11.73902505  1.04090287
  18.34546137  8.46872998  0.99777067
   7.71239067  8.87896796 12.50958570
  18.80512278 10.07803135  3.87619619
  17.81086213 12.42347149 13.03648944
  17.27518923 11.02960411 12.04483715
  16.77706786 11.15067295 13.75767873
  18.48080367 10.78522195 13.34424041
  10.93341317  4.99549938  9.23592613
   4.49075527  7.08290858  9.29948486
   5.94127779  0.35698320  9.28441172
  10.36667804  7.45425706  0.64284760
  16.94659829  5.37568621  0.61373682
  15.55192145 12.07469485  0.58181229
  11.57656410  5.35220209  8.06146569
  13.12448693 12.05849629  8.11106646
  18.15244979  7.46216294  8.12244418
   9.72670172  7.08870068 16.83970503
   8.38090853  0.36502377 16.76817381
   3.29434812  4.99468015 16.79852608
  10.34695041  7.45579299  8.02959239
  16.93684605  5.35184193  8.08653208
  15.55846218 12.09048831  8.10145391
  10.92763235  4.96931294 16.83894908
   4.48581352  7.11920257 16.73529795
   5.94862797  0.35232575 16.76673972
   9.70108875  7.09487982  9.20226951
   8.37368828  0.37824355  9.27866267
   3.28264397  4.96854910  9.26179093
  11.56414703  5.33134708  0.64383207
  13.11901281 12.05097945  0.57642131
  18.14372734  7.49519318  0.55298849
   9.33718340  5.47408518 11.08609076
   9.99468316  5.86622842  9.81976825
   4.90931098  5.43473864 11.11157058
   4.20705119  5.83127559  9.88250822
   7.18047528  1.56493495 11.11476166
   7.15508322  0.74643362  9.87970106
  12.03879608  6.99634887  2.43002466
  11.29954943  6.58121644  1.23647888
  16.56091620  7.05521812  2.42536527
  17.23231165  6.62953054  1.19197851
  14.35922540 10.88689649  2.41894800
  14.33774032 11.68980918  1.18263623
  12.03110662  7.00108799  6.25344079
  11.29462976  6.58923643  7.44991930
  14.36393922 10.89241765  6.27366478
  14.34404689 11.70002203  7.50333108
  16.54274818  7.03548203  6.27552640
  17.22530872  6.60122199  7.50141971
   9.33529988  5.44685371 14.98355503
  10.00122166  5.84492560 16.24411837
   7.18727207  1.56084618 14.93718904
   7.16268668  0.73833158 16.17018712
   4.90302742  5.45105121 14.93891777
   4.20742549  5.86015903 16.16334557
  17.58860840 11.34985473 13.04647859
   9.63795245  4.34436818 11.57825057
   5.75267443  6.25815954 11.61000515
   6.05309630  1.92696786 11.63394629
  11.82300633  8.16613880  2.93068417
  15.65524982  6.28655709  2.93669260
  15.49536037 10.59473647  2.93384558
  12.92270561  6.21473233  5.75466257
  13.24994042 10.47935786  5.77103645
  16.85003804  8.17633537  5.77824405
   8.49362573  6.27049455 14.47264895
   8.31858903  1.87845533 14.45654074
   4.68357334  4.27777091 14.44473799
  11.81377675  8.17116386  5.75291657
  15.63917218  6.26724945  5.75974764
  15.50239737 10.59852234  5.75445563
   9.64984613  4.32455913 14.48068168
   5.73959168  6.27454786 14.41818301
   6.05878781  1.93072619 14.42678221
   8.51250624  6.30677275 11.61607483
   8.31290551  1.88708906 11.58984650
   4.67243408  4.27075226 11.62359752
  12.93079395  6.20914061  2.92803573
  13.23971465 10.48671752  2.92347671
  16.87668587  8.18928851  2.93780685
   7.12707634  4.29037138 13.01775159
  14.52167204  8.40995765  4.33584342
   7.16317753  8.26433310 13.02025993
  17.98002315 10.32078073  4.32392952
  10.73928162  2.22964130 13.01166537
 


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


 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 :      6967     6886

 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   230477. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      28780. kBytes
   fftplans  :      10182. kBytes
   grid      :      28439. kBytes
   one-center:        311. kBytes
   wavefun   :     132765. kBytes
 
     INWAV:  cpu time   10.1076: real time   10.1271
 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          394 (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    0.0050: real time    0.0050


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


    POTLOK:  cpu time    0.5021: real time    0.5064
    SETDIJ:  cpu time    0.0254: real time    0.0277
    TRIAL :  cpu time   17.9283: real time   17.9712
    CORREC:  cpu time    5.1108: real time    5.1179
    CHARGE:  cpu time    1.2689: real time    1.2711
    --------------------------------------------
      LOOP:  cpu time   24.8829: real time   24.9425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8284796E+03  (-0.6950172E-07)
 number of electron     471.9999984 magnetization       1.0000000
 augmentation part       45.5674609 magnetization       0.4143918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       343.76824681
  Ewald energy   TEWEN  =     21360.16074791
  -Hartree energ DENC   =    -47479.56231396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1945.71694765
  PAW double counting   =     45835.68595695   -45795.09024287
  entropy T*S    EENTRO =        -0.00070857
  eigenvalues    EBANDS =     -6690.95463607
  atomic energy  EATOM  =     29651.79643180
  ---------------------------------------------------
  free energy    TOTEN  =      -828.47957032 eV

  energy without entropy =     -828.47886175  energy(sigma->0) =     -828.47921603


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




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


    POTLOK:  cpu time    0.4841: real time    0.4885
    SETDIJ:  cpu time    0.0246: real time    0.0246
    TRIAL :  cpu time   17.7348: real time   17.9866
    CORREC:  cpu time    5.0061: real time    5.0301
    CHARGE:  cpu time    1.2648: real time    1.2690
    --------------------------------------------
      LOOP:  cpu time   24.5160: real time   24.8021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7477138E-07  (-0.5950263E-07)
 number of electron     471.9999984 magnetization       1.0000000
 augmentation part       45.5674702 magnetization       0.4143927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       343.76824681
  Ewald energy   TEWEN  =     21360.16074791
  -Hartree energ DENC   =    -47479.56318840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1945.71694332
  PAW double counting   =     45835.68082168   -45795.08512330
  entropy T*S    EENTRO =        -0.00070870
  eigenvalues    EBANDS =     -6690.95374164
  atomic energy  EATOM  =     29651.79643180
  ---------------------------------------------------
  free energy    TOTEN  =      -828.47957039 eV

  energy without entropy =     -828.47886169  energy(sigma->0) =     -828.47921604


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


  average scaling for gradient   0.9516


 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 -83.1448       2 -84.4870       3 -84.1888       4 -84.1273       5 -84.1751
       6 -84.4956       7 -39.9159       8 -39.9933       9 -40.0775      10 -40.1240
      11 -40.1071      12 -40.0167      13 -40.0952      14 -40.1328      15 -40.0183
      16 -40.0161      17 -39.8933      18 -40.0721      19 -40.1547      20 -40.1035
      21 -40.0073      22 -39.9034      23 -39.9928      24 -40.0681      25 -40.1347
      26 -39.8887      27 -40.0663      28 -40.0845      29 -40.1204      30 -40.1046
      31 -42.4175      32 -42.5523      33 -38.2118      34 -38.5643      35 -38.5606
      36 -38.5253      37 -56.8674      38 -56.8733      39 -56.9345      40 -56.9492
      41 -56.9411      42 -56.8893      43 -56.9422      44 -56.9602      45 -56.8849
      46 -56.8978      47 -56.8443      48 -56.9291      49 -56.9797      50 -56.9372
      51 -56.8909      52 -56.8459      53 -56.8927      54 -56.9288      55 -56.9563
      56 -56.8420      57 -56.9233      58 -56.9244      59 -56.9510      60 -56.9232
      61 -59.7414      62 -57.1828      63 -59.7898      64 -57.2066      65 -59.7522
      66 -57.1803      67 -59.9205      68 -57.2732      69 -59.8655      70 -57.2441
      71 -59.9021      72 -57.2588      73 -59.9153      74 -57.2917      75 -59.9351
      76 -57.2732      77 -59.8609      78 -57.2307      79 -59.7052      80 -57.1496
      81 -59.7570      82 -57.1806      83 -59.8173      84 -57.2229      85 -54.8558
      86 -78.4263      87 -78.6982      88 -78.6181      89 -78.9102      90 -78.8726
      91 -78.8181      92 -78.8905      93 -78.9086      94 -78.7954      95 -78.5914
      96 -78.4214      97 -78.7633      98 -78.9090      99 -78.8693     100 -78.9278
     101 -78.3992     102 -78.8090     103 -78.6204     104 -78.6413     105 -78.4179
     106 -78.7403     107 -78.8995     108 -78.8733     109 -78.8208     110 -78.0567
     111 -78.7790     112 -77.8801     113 -78.0170     114 -76.3741
 
 
 
 E-fermi :  -1.7272     XC(G=0):  -4.2471     alpha+bet : -3.1090


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3420      1.00000
      2     -60.3208      1.00000
      3     -60.3180      1.00000
      4     -60.2855      1.00000
      5     -60.0960      1.00000
      6     -59.0846      1.00000
      7     -36.9303      1.00000
      8     -36.7455      1.00000
      9     -36.7342      1.00000
     10     -36.7082      1.00000
     11     -36.6627      1.00000
     12     -36.5898      1.00000
     13     -36.5674      1.00000
     14     -36.5422      1.00000
     15     -36.5390      1.00000
     16     -36.5306      1.00000
     17     -36.5049      1.00000
     18     -36.4890      1.00000
     19     -36.4485      1.00000
     20     -36.3272      1.00000
     21     -36.2796      1.00000
     22     -35.4783      1.00000
     23     -35.4474      1.00000
     24     -35.4147      1.00000
     25     -25.3330      1.00000
     26     -25.2033      1.00000
     27     -25.1965      1.00000
     28     -25.1431      1.00000
     29     -25.1401      1.00000
     30     -25.1209      1.00000
     31     -25.0728      1.00000
     32     -25.0169      1.00000
     33     -24.9626      1.00000
     34     -24.9272      1.00000
     35     -24.8784      1.00000
     36     -24.8653      1.00000
     37     -22.9839      1.00000
     38     -22.9582      1.00000
     39     -22.8691      1.00000
     40     -22.8546      1.00000
     41     -22.8340      1.00000
     42     -22.8081      1.00000
     43     -22.7841      1.00000
     44     -22.7445      1.00000
     45     -22.7393      1.00000
     46     -22.6450      1.00000
     47     -22.6100      1.00000
     48     -22.6044      1.00000
     49     -21.7043      1.00000
     50     -21.5438      1.00000
     51     -21.2618      1.00000
     52     -20.2817      1.00000
     53     -19.5023      1.00000
     54     -19.4752      1.00000
     55     -19.4735      1.00000
     56     -19.4588      1.00000
     57     -19.4552      1.00000
     58     -19.4488      1.00000
     59     -18.1083      1.00000
     60     -17.2524      1.00000
     61     -17.2254      1.00000
     62     -17.2108      1.00000
     63     -17.1976      1.00000
     64     -17.1889      1.00000
     65     -17.1666      1.00000
     66     -16.6044      1.00000
     67     -16.5819      1.00000
     68     -16.5736      1.00000
     69     -16.5643      1.00000
     70     -16.5510      1.00000
     71     -16.5464      1.00000
     72     -14.6953      1.00000
     73     -14.5752      1.00000
     74     -14.5608      1.00000
     75     -14.5293      1.00000
     76     -14.5144      1.00000
     77     -14.4656      1.00000
     78     -13.8368      1.00000
     79     -13.0755      1.00000
     80     -13.0557      1.00000
     81     -13.0422      1.00000
     82     -13.0330      1.00000
     83     -13.0185      1.00000
     84     -13.0141      1.00000
     85     -12.7975      1.00000
     86     -12.4906      1.00000
     87     -12.4333      1.00000
     88     -12.4286      1.00000
     89     -12.4021      1.00000
     90     -12.3377      1.00000
     91     -11.8803      1.00000
     92     -11.7304      1.00000
     93     -11.7080      1.00000
     94     -11.6892      1.00000
     95     -11.6781      1.00000
     96     -11.6495      1.00000
     97     -11.0991      1.00000
     98     -10.9720      1.00000
     99     -10.9574      1.00000
    100     -10.9261      1.00000
    101     -10.8874      1.00000
    102     -10.8407      1.00000
    103     -10.8113      1.00000
    104     -10.7686      1.00000
    105     -10.6435      1.00000
    106     -10.4578      1.00000
    107     -10.4364      1.00000
    108     -10.3785      1.00000
    109     -10.3091      1.00000
    110     -10.2729      1.00000
    111     -10.2214      1.00000
    112     -10.1634      1.00000
    113     -10.1019      1.00000
    114     -10.0293      1.00000
    115      -9.9918      1.00000
    116      -9.9398      1.00000
    117      -9.9237      1.00000
    118      -9.8718      1.00000
    119      -9.8446      1.00000
    120      -9.7270      1.00000
    121      -9.6058      1.00000
    122      -9.5555      1.00000
    123      -9.4293      1.00000
    124      -9.3422      1.00000
    125      -9.2711      1.00000
    126      -9.2466      1.00000
    127      -9.1980      1.00000
    128      -9.0388      1.00000
    129      -9.0175      1.00000
    130      -8.9790      1.00000
    131      -8.9744      1.00000
    132      -8.9055      1.00000
    133      -8.8774      1.00000
    134      -8.8637      1.00000
    135      -8.8469      1.00000
    136      -8.8393      1.00000
    137      -8.8327      1.00000
    138      -8.8229      1.00000
    139      -8.7878      1.00000
    140      -8.7711      1.00000
    141      -8.7608      1.00000
    142      -8.7500      1.00000
    143      -8.7341      1.00000
    144      -8.7229      1.00000
    145      -8.6911      1.00000
    146      -8.6490      1.00000
    147      -8.3201      1.00000
    148      -8.3026      1.00000
    149      -8.2856      1.00000
    150      -8.2824      1.00000
    151      -8.2578      1.00000
    152      -8.2519      1.00000
    153      -8.0558      1.00000
    154      -8.0088      1.00000
    155      -7.7159      1.00000
    156      -7.5661      1.00000
    157      -7.4863      1.00000
    158      -7.4483      1.00000
    159      -7.4396      1.00000
    160      -7.4279      1.00000
    161      -7.1597      1.00000
    162      -7.1473      1.00000
    163      -7.0742      1.00000
    164      -7.0616      1.00000
    165      -6.9863      1.00000
    166      -6.9508      1.00000
    167      -6.9335      1.00000
    168      -6.7787      1.00000
    169      -6.7040      1.00000
    170      -6.5308      1.00000
    171      -6.5135      1.00000
    172      -6.4148      1.00000
    173      -6.3591      1.00000
    174      -6.3210      1.00000
    175      -6.2994      1.00000
    176      -6.2661      1.00000
    177      -6.2515      1.00000
    178      -6.2481      1.00000
    179      -6.2300      1.00000
    180      -6.2207      1.00000
    181      -6.1971      1.00000
    182      -6.1887      1.00000
    183      -6.1790      1.00000
    184      -6.1379      1.00000
    185      -6.1222      1.00000
    186      -6.1192      1.00000
    187      -6.0429      1.00000
    188      -6.0090      1.00000
    189      -5.9493      1.00000
    190      -5.9181      1.00000
    191      -5.9007      1.00000
    192      -5.8143      1.00000
    193      -5.7883      1.00000
    194      -5.7447      1.00000
    195      -5.7265      1.00000
    196      -5.6187      1.00000
    197      -5.5765      1.00000
    198      -5.5601      1.00000
    199      -5.5149      1.00000
    200      -5.4453      1.00000
    201      -5.4204      1.00000
    202      -5.3885      1.00000
    203      -5.3579      1.00000
    204      -5.3452      1.00000
    205      -5.2978      1.00000
    206      -5.2438      1.00000
    207      -5.2007      1.00000
    208      -5.1744      1.00000
    209      -5.1221      1.00000
    210      -5.0520      1.00000
    211      -5.0253      1.00000
    212      -5.0115      1.00000
    213      -4.9702      1.00000
    214      -4.9334      1.00000
    215      -4.8916      1.00000
    216      -4.8365      1.00000
    217      -4.8160      1.00000
    218      -4.8081      1.00000
    219      -4.7289      1.00000
    220      -4.6028      1.00000
    221      -4.5884      1.00000
    222      -4.5646      1.00000
    223      -4.5550      1.00000
    224      -4.5131      1.00000
    225      -4.5056      1.00000
    226      -4.4929      1.00000
    227      -4.4753      1.00000
    228      -4.4581      1.00000
    229      -4.4489      1.00000
    230      -4.4391      1.00000
    231      -4.4114      1.00000
    232      -4.3514      1.00000
    233      -3.9514      1.00000
    234      -3.9250      1.00000
    235      -2.1974      1.00000
    236      -1.9743      1.00000
    237      -1.4925      0.00000
    238      -1.3360      0.00000
    239      -1.2538      0.00000
    240      -1.1658      0.00000
    241      -1.0560      0.00000
    242      -0.9208      0.00000
    243      -0.8908      0.00000
    244      -0.7896      0.00000
    245      -0.7172      0.00000
    246      -0.6959      0.00000
    247      -0.6706      0.00000
    248      -0.5915      0.00000
    249      -0.5379      0.00000
    250      -0.4297      0.00000
    251      -0.3097      0.00000
    252      -0.2517      0.00000
    253      -0.1794      0.00000
    254      -0.1194      0.00000
    255       0.0942      0.00000
    256       0.1045      0.00000
    257       0.2202      0.00000
    258       0.6876      0.00000
    259       0.7055      0.00000
    260       0.7142      0.00000
    261       0.7218      0.00000
    262       0.7540      0.00000
    263       0.8000      0.00000
    264       0.8090      0.00000
    265       0.8312      0.00000
    266       0.9812      0.00000
    267       1.0515      0.00000
    268       1.1279      0.00000
    269       1.1632      0.00000
    270       1.2098      0.00000
    271       1.2858      0.00000
    272       1.4501      0.00000
    273       1.4760      0.00000
    274       1.5246      0.00000
    275       1.5496      0.00000
    276       1.5651      0.00000
    277       1.6017      0.00000
    278       1.6602      0.00000
    279       1.7473      0.00000
    280       1.8681      0.00000
    281       1.9635      0.00000
    282       2.0179      0.00000
    283       2.0997      0.00000
    284       2.1202      0.00000
    285       2.2207      0.00000
    286       2.2658      0.00000
    287       2.3159      0.00000
    288       2.3643      0.00000
    289       2.3896      0.00000
    290       2.4167      0.00000
    291       2.4488      0.00000
    292       2.5371      0.00000
    293       2.5397      0.00000
    294       2.6374      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3420      1.00000
      2     -60.3208      1.00000
      3     -60.3180      1.00000
      4     -60.2855      1.00000
      5     -60.0960      1.00000
      6     -59.0846      1.00000
      7     -36.9303      1.00000
      8     -36.7455      1.00000
      9     -36.7342      1.00000
     10     -36.7082      1.00000
     11     -36.6627      1.00000
     12     -36.5898      1.00000
     13     -36.5674      1.00000
     14     -36.5422      1.00000
     15     -36.5390      1.00000
     16     -36.5306      1.00000
     17     -36.5049      1.00000
     18     -36.4890      1.00000
     19     -36.4485      1.00000
     20     -36.3272      1.00000
     21     -36.2796      1.00000
     22     -35.4783      1.00000
     23     -35.4474      1.00000
     24     -35.4147      1.00000
     25     -25.3330      1.00000
     26     -25.2033      1.00000
     27     -25.1965      1.00000
     28     -25.1432      1.00000
     29     -25.1400      1.00000
     30     -25.1209      1.00000
     31     -25.0728      1.00000
     32     -25.0169      1.00000
     33     -24.9626      1.00000
     34     -24.9272      1.00000
     35     -24.8784      1.00000
     36     -24.8652      1.00000
     37     -22.9839      1.00000
     38     -22.9583      1.00000
     39     -22.8691      1.00000
     40     -22.8546      1.00000
     41     -22.8340      1.00000
     42     -22.8081      1.00000
     43     -22.7841      1.00000
     44     -22.7445      1.00000
     45     -22.7393      1.00000
     46     -22.6450      1.00000
     47     -22.6100      1.00000
     48     -22.6043      1.00000
     49     -21.7043      1.00000
     50     -21.5438      1.00000
     51     -21.2618      1.00000
     52     -20.2817      1.00000
     53     -19.5022      1.00000
     54     -19.4747      1.00000
     55     -19.4738      1.00000
     56     -19.4587      1.00000
     57     -19.4555      1.00000
     58     -19.4489      1.00000
     59     -18.1083      1.00000
     60     -17.2396      1.00000
     61     -17.2361      1.00000
     62     -17.2054      1.00000
     63     -17.2034      1.00000
     64     -17.1899      1.00000
     65     -17.1675      1.00000
     66     -16.6044      1.00000
     67     -16.5819      1.00000
     68     -16.5737      1.00000
     69     -16.5643      1.00000
     70     -16.5510      1.00000
     71     -16.5465      1.00000
     72     -14.6388      1.00000
     73     -14.6235      1.00000
     74     -14.5577      1.00000
     75     -14.5374      1.00000
     76     -14.5171      1.00000
     77     -14.4713      1.00000
     78     -13.8368      1.00000
     79     -13.0748      1.00000
     80     -13.0573      1.00000
     81     -13.0422      1.00000
     82     -13.0333      1.00000
     83     -13.0261      1.00000
     84     -13.0172      1.00000
     85     -12.6592      1.00000
     86     -12.6020      1.00000
     87     -12.4784      1.00000
     88     -12.4093      1.00000
     89     -12.3911      1.00000
     90     -12.3640      1.00000
     91     -11.7920      1.00000
     92     -11.7543      1.00000
     93     -11.7256      1.00000
     94     -11.6992      1.00000
     95     -11.6787      1.00000
     96     -11.6557      1.00000
     97     -11.0925      1.00000
     98     -11.0158      1.00000
     99     -11.0081      1.00000
    100     -10.9385      1.00000
    101     -10.8855      1.00000
    102     -10.7815      1.00000
    103     -10.7217      1.00000
    104     -10.6656      1.00000
    105     -10.6362      1.00000
    106     -10.5616      1.00000
    107     -10.5304      1.00000
    108     -10.4183      1.00000
    109     -10.4086      1.00000
    110     -10.1823      1.00000
    111     -10.1162      1.00000
    112     -10.0829      1.00000
    113     -10.0776      1.00000
    114     -10.0479      1.00000
    115     -10.0082      1.00000
    116      -9.9850      1.00000
    117      -9.9278      1.00000
    118      -9.8741      1.00000
    119      -9.8468      1.00000
    120      -9.7715      1.00000
    121      -9.6096      1.00000
    122      -9.5560      1.00000
    123      -9.4321      1.00000
    124      -9.3506      1.00000
    125      -9.2614      1.00000
    126      -9.2405      1.00000
    127      -9.1805      1.00000
    128      -9.0642      1.00000
    129      -9.0399      1.00000
    130      -8.9824      1.00000
    131      -8.9629      1.00000
    132      -8.8743      1.00000
    133      -8.8618      1.00000
    134      -8.8481      1.00000
    135      -8.8251      1.00000
    136      -8.8236      1.00000
    137      -8.8167      1.00000
    138      -8.8071      1.00000
    139      -8.8010      1.00000
    140      -8.7910      1.00000
    141      -8.7797      1.00000
    142      -8.7564      1.00000
    143      -8.7452      1.00000
    144      -8.7411      1.00000
    145      -8.7037      1.00000
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    198      -5.5614      1.00000
    199      -5.5142      1.00000
    200      -5.4435      1.00000
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    279       1.7081      0.00000
    280       1.8243      0.00000
    281       1.8598      0.00000
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    291       2.4787      0.00000
    292       2.5541      0.00000
    293       2.7291      0.00000
    294       2.7818      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -60.3208      1.00000
      3     -60.3180      1.00000
      4     -60.2855      1.00000
      5     -60.0960      1.00000
      6     -59.0846      1.00000
      7     -36.9303      1.00000
      8     -36.7455      1.00000
      9     -36.7342      1.00000
     10     -36.7082      1.00000
     11     -36.6627      1.00000
     12     -36.5898      1.00000
     13     -36.5674      1.00000
     14     -36.5422      1.00000
     15     -36.5390      1.00000
     16     -36.5306      1.00000
     17     -36.5049      1.00000
     18     -36.4890      1.00000
     19     -36.4485      1.00000
     20     -36.3272      1.00000
     21     -36.2796      1.00000
     22     -35.4783      1.00000
     23     -35.4474      1.00000
     24     -35.4147      1.00000
     25     -25.3330      1.00000
     26     -25.2033      1.00000
     27     -25.1965      1.00000
     28     -25.1432      1.00000
     29     -25.1401      1.00000
     30     -25.1209      1.00000
     31     -25.0729      1.00000
     32     -25.0169      1.00000
     33     -24.9627      1.00000
     34     -24.9272      1.00000
     35     -24.8784      1.00000
     36     -24.8653      1.00000
     37     -22.9839      1.00000
     38     -22.9583      1.00000
     39     -22.8691      1.00000
     40     -22.8546      1.00000
     41     -22.8340      1.00000
     42     -22.8081      1.00000
     43     -22.7841      1.00000
     44     -22.7446      1.00000
     45     -22.7394      1.00000
     46     -22.6450      1.00000
     47     -22.6100      1.00000
     48     -22.6043      1.00000
     49     -21.7043      1.00000
     50     -21.5439      1.00000
     51     -21.2618      1.00000
     52     -20.2817      1.00000
     53     -19.5022      1.00000
     54     -19.4750      1.00000
     55     -19.4735      1.00000
     56     -19.4586      1.00000
     57     -19.4556      1.00000
     58     -19.4489      1.00000
     59     -18.1083      1.00000
     60     -17.2486      1.00000
     61     -17.2253      1.00000
     62     -17.2097      1.00000
     63     -17.1972      1.00000
     64     -17.1933      1.00000
     65     -17.1678      1.00000
     66     -16.6044      1.00000
     67     -16.5819      1.00000
     68     -16.5736      1.00000
     69     -16.5642      1.00000
     70     -16.5511      1.00000
     71     -16.5465      1.00000
     72     -14.6713      1.00000
     73     -14.5728      1.00000
     74     -14.5627      1.00000
     75     -14.5475      1.00000
     76     -14.5164      1.00000
     77     -14.4742      1.00000
     78     -13.8368      1.00000
     79     -13.0782      1.00000
     80     -13.0503      1.00000
     81     -13.0407      1.00000
     82     -13.0346      1.00000
     83     -13.0267      1.00000
     84     -13.0176      1.00000
     85     -12.7167      1.00000
     86     -12.5287      1.00000
     87     -12.4899      1.00000
     88     -12.4174      1.00000
     89     -12.3847      1.00000
     90     -12.3641      1.00000
     91     -11.8186      1.00000
     92     -11.7322      1.00000
     93     -11.7207      1.00000
     94     -11.7105      1.00000
     95     -11.6714      1.00000
     96     -11.6587      1.00000
     97     -11.0765      1.00000
     98     -11.0400      1.00000
     99     -11.0100      1.00000
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    232      -4.3527      1.00000
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    236      -1.9828      1.00000
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    238      -1.2938      0.00000
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    240      -1.1275      0.00000
    241      -1.0171      0.00000
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    255       0.0887      0.00000
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    265       0.9159      0.00000
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    267       1.0016      0.00000
    268       1.1043      0.00000
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    270       1.3081      0.00000
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    278       1.6347      0.00000
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    280       1.8242      0.00000
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    284       2.0003      0.00000
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    291       2.4884      0.00000
    292       2.5903      0.00000
    293       2.6790      0.00000
    294       2.7536      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.3420      1.00000
      2     -60.3208      1.00000
      3     -60.3180      1.00000
      4     -60.2855      1.00000
      5     -60.0960      1.00000
      6     -59.0846      1.00000
      7     -36.9303      1.00000
      8     -36.7455      1.00000
      9     -36.7342      1.00000
     10     -36.7082      1.00000
     11     -36.6627      1.00000
     12     -36.5898      1.00000
     13     -36.5674      1.00000
     14     -36.5422      1.00000
     15     -36.5390      1.00000
     16     -36.5306      1.00000
     17     -36.5049      1.00000
     18     -36.4890      1.00000
     19     -36.4485      1.00000
     20     -36.3272      1.00000
     21     -36.2796      1.00000
     22     -35.4783      1.00000
     23     -35.4474      1.00000
     24     -35.4147      1.00000
     25     -25.3330      1.00000
     26     -25.2033      1.00000
     27     -25.1965      1.00000
     28     -25.1431      1.00000
     29     -25.1400      1.00000
     30     -25.1209      1.00000
     31     -25.0728      1.00000
     32     -25.0169      1.00000
     33     -24.9626      1.00000
     34     -24.9272      1.00000
     35     -24.8784      1.00000
     36     -24.8653      1.00000
     37     -22.9839      1.00000
     38     -22.9583      1.00000
     39     -22.8692      1.00000
     40     -22.8546      1.00000
     41     -22.8340      1.00000
     42     -22.8081      1.00000
     43     -22.7841      1.00000
     44     -22.7445      1.00000
     45     -22.7393      1.00000
     46     -22.6450      1.00000
     47     -22.6100      1.00000
     48     -22.6044      1.00000
     49     -21.7043      1.00000
     50     -21.5438      1.00000
     51     -21.2618      1.00000
     52     -20.2817      1.00000
     53     -19.5021      1.00000
     54     -19.4747      1.00000
     55     -19.4739      1.00000
     56     -19.4590      1.00000
     57     -19.4553      1.00000
     58     -19.4488      1.00000
     59     -18.1083      1.00000
     60     -17.2408      1.00000
     61     -17.2356      1.00000
     62     -17.2055      1.00000
     63     -17.2023      1.00000
     64     -17.1907      1.00000
     65     -17.1670      1.00000
     66     -16.6044      1.00000
     67     -16.5819      1.00000
     68     -16.5737      1.00000
     69     -16.5643      1.00000
     70     -16.5510      1.00000
     71     -16.5465      1.00000
     72     -14.6573      1.00000
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     75     -14.5300      1.00000
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     78     -13.8368      1.00000
     79     -13.0724      1.00000
     80     -13.0620      1.00000
     81     -13.0387      1.00000
     82     -13.0351      1.00000
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     84     -13.0163      1.00000
     85     -12.6997      1.00000
     86     -12.5489      1.00000
     87     -12.4781      1.00000
     88     -12.4171      1.00000
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     90     -12.3598      1.00000
     91     -11.8065      1.00000
     92     -11.7429      1.00000
     93     -11.7230      1.00000
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     95     -11.6850      1.00000
     96     -11.6543      1.00000
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     99     -10.9988      1.00000
    100     -10.9491      1.00000
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    141      -8.7670      1.00000
    142      -8.7580      1.00000
    143      -8.7540      1.00000
    144      -8.7459      1.00000
    145      -8.6966      1.00000
    146      -8.6531      1.00000
    147      -8.3179      1.00000
    148      -8.3007      1.00000
    149      -8.2855      1.00000
    150      -8.2831      1.00000
    151      -8.2603      1.00000
    152      -8.2543      1.00000
    153      -8.0570      1.00000
    154      -8.0085      1.00000
    155      -7.7093      1.00000
    156      -7.5477      1.00000
    157      -7.4892      1.00000
    158      -7.4733      1.00000
    159      -7.4486      1.00000
    160      -7.4268      1.00000
    161      -7.1187      1.00000
    162      -7.1101      1.00000
    163      -7.1020      1.00000
    164      -7.0607      1.00000
    165      -7.0099      1.00000
    166      -6.9694      1.00000
    167      -6.9328      1.00000
    168      -6.7808      1.00000
    169      -6.6938      1.00000
    170      -6.5325      1.00000
    171      -6.5121      1.00000
    172      -6.4203      1.00000
    173      -6.3630      1.00000
    174      -6.3210      1.00000
    175      -6.3005      1.00000
    176      -6.2622      1.00000
    177      -6.2512      1.00000
    178      -6.2422      1.00000
    179      -6.2242      1.00000
    180      -6.2195      1.00000
    181      -6.1998      1.00000
    182      -6.1973      1.00000
    183      -6.1882      1.00000
    184      -6.1356      1.00000
    185      -6.1201      1.00000
    186      -6.1156      1.00000
    187      -6.0441      1.00000
    188      -6.0090      1.00000
    189      -5.9493      1.00000
    190      -5.9164      1.00000
    191      -5.9000      1.00000
    192      -5.8079      1.00000
    193      -5.7936      1.00000
    194      -5.7419      1.00000
    195      -5.7319      1.00000
    196      -5.6182      1.00000
    197      -5.5755      1.00000
    198      -5.5620      1.00000
    199      -5.5153      1.00000
    200      -5.4459      1.00000
    201      -5.4213      1.00000
    202      -5.3881      1.00000
    203      -5.3541      1.00000
    204      -5.3470      1.00000
    205      -5.2976      1.00000
    206      -5.2506      1.00000
    207      -5.1939      1.00000
    208      -5.1703      1.00000
    209      -5.1193      1.00000
    210      -5.0517      1.00000
    211      -5.0340      1.00000
    212      -5.0137      1.00000
    213      -4.9725      1.00000
    214      -4.9298      1.00000
    215      -4.8923      1.00000
    216      -4.8431      1.00000
    217      -4.8123      1.00000
    218      -4.7526      1.00000
    219      -4.7121      1.00000
    220      -4.6656      1.00000
    221      -4.5850      1.00000
    222      -4.5632      1.00000
    223      -4.5324      1.00000
    224      -4.5249      1.00000
    225      -4.4985      1.00000
    226      -4.4847      1.00000
    227      -4.4814      1.00000
    228      -4.4637      1.00000
    229      -4.4583      1.00000
    230      -4.4450      1.00000
    231      -4.4199      1.00000
    232      -4.3515      1.00000
    233      -3.9531      1.00000
    234      -3.9252      1.00000
    235      -2.1150      1.00000
    236      -1.9493      1.00000
    237      -1.7417      0.94853
    238      -1.3686      0.00000
    239      -1.1664      0.00000
    240      -1.0077      0.00000
    241      -0.9736      0.00000
    242      -0.9297      0.00000
    243      -0.9078      0.00000
    244      -0.8191      0.00000
    245      -0.7878      0.00000
    246      -0.7196      0.00000
    247      -0.6770      0.00000
    248      -0.5741      0.00000
    249      -0.5573      0.00000
    250      -0.4226      0.00000
    251      -0.3018      0.00000
    252      -0.2548      0.00000
    253      -0.1716      0.00000
    254      -0.1063      0.00000
    255       0.0826      0.00000
    256       0.0946      0.00000
    257       0.2097      0.00000
    258       0.7020      0.00000
    259       0.7077      0.00000
    260       0.7162      0.00000
    261       0.7325      0.00000
    262       0.7476      0.00000
    263       0.7772      0.00000
    264       0.7827      0.00000
    265       0.9253      0.00000
    266       0.9940      0.00000
    267       1.0187      0.00000
    268       1.0940      0.00000
    269       1.2063      0.00000
    270       1.2810      0.00000
    271       1.3239      0.00000
    272       1.3242      0.00000
    273       1.4418      0.00000
    274       1.4495      0.00000
    275       1.5392      0.00000
    276       1.5678      0.00000
    277       1.6311      0.00000
    278       1.6858      0.00000
    279       1.8060      0.00000
    280       1.8244      0.00000
    281       1.8888      0.00000
    282       1.9156      0.00000
    283       1.9699      0.00000
    284       2.0871      0.00000
    285       2.1169      0.00000
    286       2.2123      0.00000
    287       2.2948      0.00000
    288       2.3648      0.00000
    289       2.4253      0.00000
    290       2.4282      0.00000
    291       2.5815      0.00000
    292       2.6149      0.00000
    293       2.7263      0.00000
    294       2.7831      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3812      1.00000
      2     -60.3242      1.00000
      3     -60.1207      1.00000
      4     -59.8733      1.00000
      5     -59.8071      1.00000
      6     -59.0876      1.00000
      7     -36.7546      1.00000
      8     -36.7358      1.00000
      9     -36.6637      1.00000
     10     -36.6270      1.00000
     11     -36.5832      1.00000
     12     -36.5670      1.00000
     13     -36.5077      1.00000
     14     -36.3884      1.00000
     15     -36.3560      1.00000
     16     -36.3313      1.00000
     17     -36.3151      1.00000
     18     -36.3077      1.00000
     19     -36.1511      1.00000
     20     -35.9361      1.00000
     21     -35.8404      1.00000
     22     -35.4795      1.00000
     23     -35.4513      1.00000
     24     -35.4186      1.00000
     25     -25.3262      1.00000
     26     -25.2003      1.00000
     27     -25.1856      1.00000
     28     -25.1432      1.00000
     29     -25.1408      1.00000
     30     -25.1250      1.00000
     31     -25.0745      1.00000
     32     -25.0177      1.00000
     33     -24.9641      1.00000
     34     -24.9254      1.00000
     35     -24.8815      1.00000
     36     -24.8620      1.00000
     37     -22.9855      1.00000
     38     -22.9590      1.00000
     39     -22.8717      1.00000
     40     -22.8544      1.00000
     41     -22.8364      1.00000
     42     -22.8097      1.00000
     43     -22.7839      1.00000
     44     -22.7445      1.00000
     45     -22.7384      1.00000
     46     -22.6426      1.00000
     47     -22.6100      1.00000
     48     -22.6054      1.00000
     49     -21.6966      1.00000
     50     -21.5445      1.00000
     51     -21.2495      1.00000
     52     -20.2801      1.00000
     53     -19.4971      1.00000
     54     -19.4750      1.00000
     55     -19.4698      1.00000
     56     -19.4599      1.00000
     57     -19.4585      1.00000
     58     -19.4521      1.00000
     59     -18.1074      1.00000
     60     -17.2503      1.00000
     61     -17.2209      1.00000
     62     -17.2094      1.00000
     63     -17.1972      1.00000
     64     -17.1897      1.00000
     65     -17.1720      1.00000
     66     -16.5983      1.00000
     67     -16.5829      1.00000
     68     -16.5679      1.00000
     69     -16.5652      1.00000
     70     -16.5550      1.00000
     71     -16.5501      1.00000
     72     -14.6928      1.00000
     73     -14.5740      1.00000
     74     -14.5526      1.00000
     75     -14.5305      1.00000
     76     -14.5081      1.00000
     77     -14.4721      1.00000
     78     -13.8368      1.00000
     79     -13.0735      1.00000
     80     -13.0558      1.00000
     81     -13.0407      1.00000
     82     -13.0332      1.00000
     83     -13.0192      1.00000
     84     -13.0145      1.00000
     85     -12.7929      1.00000
     86     -12.4887      1.00000
     87     -12.4352      1.00000
     88     -12.4180      1.00000
     89     -12.3948      1.00000
     90     -12.3347      1.00000
     91     -11.8779      1.00000
     92     -11.7289      1.00000
     93     -11.7039      1.00000
     94     -11.6904      1.00000
     95     -11.6757      1.00000
     96     -11.6501      1.00000
     97     -11.0967      1.00000
     98     -10.9655      1.00000
     99     -10.9536      1.00000
    100     -10.9220      1.00000
    101     -10.8836      1.00000
    102     -10.8342      1.00000
    103     -10.8081      1.00000
    104     -10.7605      1.00000
    105     -10.6355      1.00000
    106     -10.4514      1.00000
    107     -10.4324      1.00000
    108     -10.3650      1.00000
    109     -10.2999      1.00000
    110     -10.2682      1.00000
    111     -10.2159      1.00000
    112     -10.1610      1.00000
    113     -10.0989      1.00000
    114     -10.0251      1.00000
    115      -9.9876      1.00000
    116      -9.9390      1.00000
    117      -9.9145      1.00000
    118      -9.8657      1.00000
    119      -9.8452      1.00000
    120      -9.7226      1.00000
    121      -9.5962      1.00000
    122      -9.5400      1.00000
    123      -9.4284      1.00000
    124      -9.3434      1.00000
    125      -9.2580      1.00000
    126      -9.2385      1.00000
    127      -9.2035      1.00000
    128      -9.0407      1.00000
    129      -9.0226      1.00000
    130      -8.9709      1.00000
    131      -8.9508      1.00000
    132      -8.9158      1.00000
    133      -8.8755      1.00000
    134      -8.8620      1.00000
    135      -8.8453      1.00000
    136      -8.8374      1.00000
    137      -8.8311      1.00000
    138      -8.8227      1.00000
    139      -8.7866      1.00000
    140      -8.7712      1.00000
    141      -8.7600      1.00000
    142      -8.7536      1.00000
    143      -8.7310      1.00000
    144      -8.7192      1.00000
    145      -8.6884      1.00000
    146      -8.6519      1.00000
    147      -8.3185      1.00000
    148      -8.3026      1.00000
    149      -8.2845      1.00000
    150      -8.2825      1.00000
    151      -8.2582      1.00000
    152      -8.2525      1.00000
    153      -7.9836      1.00000
    154      -7.9682      1.00000
    155      -7.6988      1.00000
    156      -7.5642      1.00000
    157      -7.4560      1.00000
    158      -7.4422      1.00000
    159      -7.4305      1.00000
    160      -7.4163      1.00000
    161      -7.1591      1.00000
    162      -7.1423      1.00000
    163      -7.0741      1.00000
    164      -7.0610      1.00000
    165      -6.9819      1.00000
    166      -6.9428      1.00000
    167      -6.9384      1.00000
    168      -6.7748      1.00000
    169      -6.7052      1.00000
    170      -6.5292      1.00000
    171      -6.4937      1.00000
    172      -6.3795      1.00000
    173      -6.3588      1.00000
    174      -6.3208      1.00000
    175      -6.2989      1.00000
    176      -6.2652      1.00000
    177      -6.2500      1.00000
    178      -6.2452      1.00000
    179      -6.2287      1.00000
    180      -6.2197      1.00000
    181      -6.1970      1.00000
    182      -6.1839      1.00000
    183      -6.1774      1.00000
    184      -6.1370      1.00000
    185      -6.1190      1.00000
    186      -6.1005      1.00000
    187      -6.0336      1.00000
    188      -5.9893      1.00000
    189      -5.9457      1.00000
    190      -5.9088      1.00000
    191      -5.9006      1.00000
    192      -5.8136      1.00000
    193      -5.7801      1.00000
    194      -5.7466      1.00000
    195      -5.7266      1.00000
    196      -5.6182      1.00000
    197      -5.5771      1.00000
    198      -5.5616      1.00000
    199      -5.5167      1.00000
    200      -5.4447      1.00000
    201      -5.4195      1.00000
    202      -5.3892      1.00000
    203      -5.3566      1.00000
    204      -5.3425      1.00000
    205      -5.2965      1.00000
    206      -5.2374      1.00000
    207      -5.2030      1.00000
    208      -5.1730      1.00000
    209      -5.1184      1.00000
    210      -5.0476      1.00000
    211      -5.0238      1.00000
    212      -5.0108      1.00000
    213      -4.9693      1.00000
    214      -4.9337      1.00000
    215      -4.8904      1.00000
    216      -4.8355      1.00000
    217      -4.8121      1.00000
    218      -4.8039      1.00000
    219      -4.7283      1.00000
    220      -4.5987      1.00000
    221      -4.5912      1.00000
    222      -4.5638      1.00000
    223      -4.5536      1.00000
    224      -4.5114      1.00000
    225      -4.5012      1.00000
    226      -4.4881      1.00000
    227      -4.4773      1.00000
    228      -4.4559      1.00000
    229      -4.4504      1.00000
    230      -4.4424      1.00000
    231      -4.4146      1.00000
    232      -4.3515      1.00000
    233      -3.9503      1.00000
    234      -3.9244      1.00000
    235      -2.1215      1.00000
    236      -1.4414      0.00000
    237      -1.3487      0.00000
    238      -1.2374      0.00000
    239      -1.0571      0.00000
    240      -0.9976      0.00000
    241      -0.9443      0.00000
    242      -0.8541      0.00000
    243      -0.7610      0.00000
    244      -0.7497      0.00000
    245      -0.6842      0.00000
    246      -0.6376      0.00000
    247      -0.5463      0.00000
    248      -0.4511      0.00000
    249      -0.3983      0.00000
    250      -0.2963      0.00000
    251      -0.2475      0.00000
    252      -0.1906      0.00000
    253      -0.1534      0.00000
    254      -0.0176      0.00000
    255       0.0864      0.00000
    256       0.1782      0.00000
    257       0.3804      0.00000
    258       0.6977      0.00000
    259       0.7099      0.00000
    260       0.7168      0.00000
    261       0.7252      0.00000
    262       0.7980      0.00000
    263       0.8095      0.00000
    264       0.8357      0.00000
    265       0.9736      0.00000
    266       1.0492      0.00000
    267       1.1536      0.00000
    268       1.1734      0.00000
    269       1.1846      0.00000
    270       1.2300      0.00000
    271       1.3273      0.00000
    272       1.3399      0.00000
    273       1.4538      0.00000
    274       1.5315      0.00000
    275       1.5549      0.00000
    276       1.5853      0.00000
    277       1.6496      0.00000
    278       1.7407      0.00000
    279       1.7834      0.00000
    280       1.9526      0.00000
    281       2.0309      0.00000
    282       2.0611      0.00000
    283       2.1330      0.00000
    284       2.2168      0.00000
    285       2.2789      0.00000
    286       2.3132      0.00000
    287       2.3767      0.00000
    288       2.3933      0.00000
    289       2.4148      0.00000
    290       2.4651      0.00000
    291       2.5115      0.00000
    292       2.5661      0.00000
    293       2.6669      0.00000
    294       2.6908      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3812      1.00000
      2     -60.3242      1.00000
      3     -60.1207      1.00000
      4     -59.8733      1.00000
      5     -59.8071      1.00000
      6     -59.0876      1.00000
      7     -36.7546      1.00000
      8     -36.7358      1.00000
      9     -36.6637      1.00000
     10     -36.6270      1.00000
     11     -36.5832      1.00000
     12     -36.5670      1.00000
     13     -36.5077      1.00000
     14     -36.3884      1.00000
     15     -36.3560      1.00000
     16     -36.3313      1.00000
     17     -36.3151      1.00000
     18     -36.3077      1.00000
     19     -36.1511      1.00000
     20     -35.9361      1.00000
     21     -35.8404      1.00000
     22     -35.4795      1.00000
     23     -35.4513      1.00000
     24     -35.4186      1.00000
     25     -25.3261      1.00000
     26     -25.2003      1.00000
     27     -25.1856      1.00000
     28     -25.1434      1.00000
     29     -25.1406      1.00000
     30     -25.1250      1.00000
     31     -25.0745      1.00000
     32     -25.0177      1.00000
     33     -24.9641      1.00000
     34     -24.9254      1.00000
     35     -24.8815      1.00000
     36     -24.8620      1.00000
     37     -22.9855      1.00000
     38     -22.9590      1.00000
     39     -22.8718      1.00000
     40     -22.8544      1.00000
     41     -22.8363      1.00000
     42     -22.8096      1.00000
     43     -22.7839      1.00000
     44     -22.7445      1.00000
     45     -22.7384      1.00000
     46     -22.6426      1.00000
     47     -22.6100      1.00000
     48     -22.6054      1.00000
     49     -21.6966      1.00000
     50     -21.5445      1.00000
     51     -21.2495      1.00000
     52     -20.2801      1.00000
     53     -19.4969      1.00000
     54     -19.4748      1.00000
     55     -19.4698      1.00000
     56     -19.4596      1.00000
     57     -19.4590      1.00000
     58     -19.4522      1.00000
     59     -18.1074      1.00000
     60     -17.2386      1.00000
     61     -17.2306      1.00000
     62     -17.2053      1.00000
     63     -17.2016      1.00000
     64     -17.1904      1.00000
     65     -17.1730      1.00000
     66     -16.5983      1.00000
     67     -16.5828      1.00000
     68     -16.5679      1.00000
     69     -16.5652      1.00000
     70     -16.5551      1.00000
     71     -16.5501      1.00000
     72     -14.6396      1.00000
     73     -14.6150      1.00000
     74     -14.5599      1.00000
     75     -14.5317      1.00000
     76     -14.5099      1.00000
     77     -14.4793      1.00000
     78     -13.8368      1.00000
     79     -13.0725      1.00000
     80     -13.0574      1.00000
     81     -13.0408      1.00000
     82     -13.0335      1.00000
     83     -13.0261      1.00000
     84     -13.0182      1.00000
     85     -12.6522      1.00000
     86     -12.6009      1.00000
     87     -12.4779      1.00000
     88     -12.4031      1.00000
     89     -12.3807      1.00000
     90     -12.3643      1.00000
     91     -11.7880      1.00000
     92     -11.7537      1.00000
     93     -11.7240      1.00000
     94     -11.6985      1.00000
     95     -11.6750      1.00000
     96     -11.6574      1.00000
     97     -11.0893      1.00000
     98     -11.0132      1.00000
     99     -11.0010      1.00000
    100     -10.9354      1.00000
    101     -10.8825      1.00000
    102     -10.7779      1.00000
    103     -10.7119      1.00000
    104     -10.6558      1.00000
    105     -10.6284      1.00000
    106     -10.5549      1.00000
    107     -10.5233      1.00000
    108     -10.4127      1.00000
    109     -10.4063      1.00000
    110     -10.1787      1.00000
    111     -10.1021      1.00000
    112     -10.0780      1.00000
    113     -10.0721      1.00000
    114     -10.0464      1.00000
    115     -10.0048      1.00000
    116      -9.9810      1.00000
    117      -9.9200      1.00000
    118      -9.8736      1.00000
    119      -9.8438      1.00000
    120      -9.7685      1.00000
    121      -9.5998      1.00000
    122      -9.5403      1.00000
    123      -9.4311      1.00000
    124      -9.3523      1.00000
    125      -9.2497      1.00000
    126      -9.2312      1.00000
    127      -9.1845      1.00000
    128      -9.0636      1.00000
    129      -9.0450      1.00000
    130      -8.9772      1.00000
    131      -8.9458      1.00000
    132      -8.8758      1.00000
    133      -8.8597      1.00000
    134      -8.8469      1.00000
    135      -8.8238      1.00000
    136      -8.8223      1.00000
    137      -8.8165      1.00000
    138      -8.8067      1.00000
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    142      -8.7553      1.00000
    143      -8.7447      1.00000
    144      -8.7387      1.00000
    145      -8.7036      1.00000
    146      -8.6513      1.00000
    147      -8.3173      1.00000
    148      -8.2998      1.00000
    149      -8.2863      1.00000
    150      -8.2810      1.00000
    151      -8.2614      1.00000
    152      -8.2543      1.00000
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    154      -7.9585      1.00000
    155      -7.7049      1.00000
    156      -7.5374      1.00000
    157      -7.4877      1.00000
    158      -7.4773      1.00000
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    160      -7.3850      1.00000
    161      -7.1170      1.00000
    162      -7.0977      1.00000
    163      -7.0871      1.00000
    164      -7.0711      1.00000
    165      -7.0193      1.00000
    166      -6.9655      1.00000
    167      -6.9357      1.00000
    168      -6.8003      1.00000
    169      -6.6867      1.00000
    170      -6.5244      1.00000
    171      -6.4949      1.00000
    172      -6.3739      1.00000
    173      -6.3644      1.00000
    174      -6.3208      1.00000
    175      -6.2960      1.00000
    176      -6.2638      1.00000
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    178      -6.2400      1.00000
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    180      -6.2204      1.00000
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    182      -6.1921      1.00000
    183      -6.1690      1.00000
    184      -6.1384      1.00000
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    186      -6.0990      1.00000
    187      -6.0344      1.00000
    188      -5.9863      1.00000
    189      -5.9460      1.00000
    190      -5.9126      1.00000
    191      -5.8976      1.00000
    192      -5.8130      1.00000
    193      -5.7825      1.00000
    194      -5.7480      1.00000
    195      -5.7333      1.00000
    196      -5.6184      1.00000
    197      -5.5747      1.00000
    198      -5.5629      1.00000
    199      -5.5159      1.00000
    200      -5.4431      1.00000
    201      -5.4198      1.00000
    202      -5.3887      1.00000
    203      -5.3566      1.00000
    204      -5.3353      1.00000
    205      -5.3001      1.00000
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    208      -5.1758      1.00000
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    210      -5.0309      1.00000
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    212      -5.0144      1.00000
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    225      -4.4993      1.00000
    226      -4.4871      1.00000
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    230      -4.4520      1.00000
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    235      -1.9586      1.00000
    236      -1.8009      1.00000
    237      -1.3451      0.00000
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    240      -0.9676      0.00000
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    244      -0.7592      0.00000
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    250      -0.2881      0.00000
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    252      -0.1755      0.00000
    253      -0.1453      0.00000
    254      -0.0114      0.00000
    255       0.0870      0.00000
    256       0.1822      0.00000
    257       0.3900      0.00000
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    259       0.7165      0.00000
    260       0.7319      0.00000
    261       0.7469      0.00000
    262       0.7641      0.00000
    263       0.7801      0.00000
    264       0.8907      0.00000
    265       0.9851      0.00000
    266       1.0083      0.00000
    267       1.1407      0.00000
    268       1.1602      0.00000
    269       1.2213      0.00000
    270       1.3154      0.00000
    271       1.3191      0.00000
    272       1.4046      0.00000
    273       1.4458      0.00000
    274       1.5148      0.00000
    275       1.5408      0.00000
    276       1.5694      0.00000
    277       1.6444      0.00000
    278       1.7162      0.00000
    279       1.7248      0.00000
    280       1.8521      0.00000
    281       1.9071      0.00000
    282       1.9341      0.00000
    283       2.0460      0.00000
    284       2.0938      0.00000
    285       2.1425      0.00000
    286       2.2295      0.00000
    287       2.2893      0.00000
    288       2.3721      0.00000
    289       2.4486      0.00000
    290       2.5297      0.00000
    291       2.5686      0.00000
    292       2.6343      0.00000
    293       2.7514      0.00000
    294       2.8220      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -60.3812      1.00000
      2     -60.3242      1.00000
      3     -60.1207      1.00000
      4     -59.8733      1.00000
      5     -59.8071      1.00000
      6     -59.0876      1.00000
      7     -36.7546      1.00000
      8     -36.7358      1.00000
      9     -36.6637      1.00000
     10     -36.6270      1.00000
     11     -36.5832      1.00000
     12     -36.5670      1.00000
     13     -36.5077      1.00000
     14     -36.3884      1.00000
     15     -36.3560      1.00000
     16     -36.3313      1.00000
     17     -36.3151      1.00000
     18     -36.3077      1.00000
     19     -36.1511      1.00000
     20     -35.9361      1.00000
     21     -35.8404      1.00000
     22     -35.4795      1.00000
     23     -35.4513      1.00000
     24     -35.4186      1.00000
     25     -25.3262      1.00000
     26     -25.2003      1.00000
     27     -25.1856      1.00000
     28     -25.1433      1.00000
     29     -25.1407      1.00000
     30     -25.1250      1.00000
     31     -25.0745      1.00000
     32     -25.0177      1.00000
     33     -24.9641      1.00000
     34     -24.9254      1.00000
     35     -24.8815      1.00000
     36     -24.8620      1.00000
     37     -22.9855      1.00000
     38     -22.9590      1.00000
     39     -22.8718      1.00000
     40     -22.8544      1.00000
     41     -22.8364      1.00000
     42     -22.8096      1.00000
     43     -22.7839      1.00000
     44     -22.7445      1.00000
     45     -22.7384      1.00000
     46     -22.6427      1.00000
     47     -22.6100      1.00000
     48     -22.6054      1.00000
     49     -21.6967      1.00000
     50     -21.5445      1.00000
     51     -21.2495      1.00000
     52     -20.2801      1.00000
     53     -19.4970      1.00000
     54     -19.4748      1.00000
     55     -19.4697      1.00000
     56     -19.4594      1.00000
     57     -19.4592      1.00000
     58     -19.4522      1.00000
     59     -18.1074      1.00000
     60     -17.2460      1.00000
     61     -17.2207      1.00000
     62     -17.2081      1.00000
     63     -17.2005      1.00000
     64     -17.1909      1.00000
     65     -17.1735      1.00000
     66     -16.5983      1.00000
     67     -16.5828      1.00000
     68     -16.5679      1.00000
     69     -16.5651      1.00000
     70     -16.5552      1.00000
     71     -16.5502      1.00000
     72     -14.6670      1.00000
     73     -14.5703      1.00000
     74     -14.5630      1.00000
     75     -14.5465      1.00000
     76     -14.5040      1.00000
     77     -14.4837      1.00000
     78     -13.8368      1.00000
     79     -13.0763      1.00000
     80     -13.0496      1.00000
     81     -13.0396      1.00000
     82     -13.0355      1.00000
     83     -13.0261      1.00000
     84     -13.0186      1.00000
     85     -12.7088      1.00000
     86     -12.5335      1.00000
     87     -12.4875      1.00000
     88     -12.4054      1.00000
     89     -12.3816      1.00000
     90     -12.3594      1.00000
     91     -11.8147      1.00000
     92     -11.7312      1.00000
     93     -11.7223      1.00000
     94     -11.7064      1.00000
     95     -11.6679      1.00000
     96     -11.6607      1.00000
     97     -11.0741      1.00000
     98     -11.0348      1.00000
     99     -11.0048      1.00000
    100     -10.9190      1.00000
    101     -10.8919      1.00000
    102     -10.7942      1.00000
    103     -10.6987      1.00000
    104     -10.6585      1.00000
    105     -10.6329      1.00000
    106     -10.5132      1.00000
    107     -10.4867      1.00000
    108     -10.4546      1.00000
    109     -10.4281      1.00000
    110     -10.2085      1.00000
    111     -10.1152      1.00000
    112     -10.0846      1.00000
    113     -10.0693      1.00000
    114     -10.0116      1.00000
    115      -9.9907      1.00000
    116      -9.9486      1.00000
    117      -9.9197      1.00000
    118      -9.8957      1.00000
    119      -9.8358      1.00000
    120      -9.7959      1.00000
    121      -9.5970      1.00000
    122      -9.5392      1.00000
    123      -9.4296      1.00000
    124      -9.3535      1.00000
    125      -9.2469      1.00000
    126      -9.2327      1.00000
    127      -9.1838      1.00000
    128      -9.0613      1.00000
    129      -9.0459      1.00000
    130      -8.9802      1.00000
    131      -8.9438      1.00000
    132      -8.8809      1.00000
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    136      -8.8190      1.00000
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    140      -8.7848      1.00000
    141      -8.7747      1.00000
    142      -8.7555      1.00000
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    149      -8.2806      1.00000
    150      -8.2792      1.00000
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    203      -5.3564      1.00000
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    213      -4.9730      1.00000
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    218      -4.7325      1.00000
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    220      -4.6550      1.00000
    221      -4.5898      1.00000
    222      -4.5638      1.00000
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    224      -4.5084      1.00000
    225      -4.4945      1.00000
    226      -4.4932      1.00000
    227      -4.4744      1.00000
    228      -4.4619      1.00000
    229      -4.4562      1.00000
    230      -4.4422      1.00000
    231      -4.4325      1.00000
    232      -4.3527      1.00000
    233      -3.9535      1.00000
    234      -3.9247      1.00000
    235      -1.9988      1.00000
    236      -1.7392      0.95493
    237      -1.3438      0.00000
    238      -1.0390      0.00000
    239      -1.0096      0.00000
    240      -0.9540      0.00000
    241      -0.9346      0.00000
    242      -0.8712      0.00000
    243      -0.7784      0.00000
    244      -0.7597      0.00000
    245      -0.6937      0.00000
    246      -0.6264      0.00000
    247      -0.5831      0.00000
    248      -0.5428      0.00000
    249      -0.4185      0.00000
    250      -0.2922      0.00000
    251      -0.2479      0.00000
    252      -0.1611      0.00000
    253      -0.0531      0.00000
    254      -0.0330      0.00000
    255       0.0864      0.00000
    256       0.1229      0.00000
    257       0.3786      0.00000
    258       0.6976      0.00000
    259       0.7103      0.00000
    260       0.7344      0.00000
    261       0.7421      0.00000
    262       0.7698      0.00000
    263       0.7763      0.00000
    264       0.9350      0.00000
    265       0.9823      0.00000
    266       0.9991      0.00000
    267       1.1222      0.00000
    268       1.1598      0.00000
    269       1.2361      0.00000
    270       1.3377      0.00000
    271       1.3432      0.00000
    272       1.3726      0.00000
    273       1.4171      0.00000
    274       1.5120      0.00000
    275       1.5243      0.00000
    276       1.5739      0.00000
    277       1.5994      0.00000
    278       1.6610      0.00000
    279       1.7478      0.00000
    280       1.8355      0.00000
    281       1.8980      0.00000
    282       1.9492      0.00000
    283       1.9944      0.00000
    284       2.0596      0.00000
    285       2.1331      0.00000
    286       2.2176      0.00000
    287       2.3159      0.00000
    288       2.3433      0.00000
    289       2.4018      0.00000
    290       2.5356      0.00000
    291       2.5411      0.00000
    292       2.6677      0.00000
    293       2.7294      0.00000
    294       2.7632      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.3812      1.00000
      2     -60.3242      1.00000
      3     -60.1207      1.00000
      4     -59.8733      1.00000
      5     -59.8071      1.00000
      6     -59.0876      1.00000
      7     -36.7546      1.00000
      8     -36.7358      1.00000
      9     -36.6637      1.00000
     10     -36.6270      1.00000
     11     -36.5832      1.00000
     12     -36.5670      1.00000
     13     -36.5077      1.00000
     14     -36.3884      1.00000
     15     -36.3560      1.00000
     16     -36.3313      1.00000
     17     -36.3151      1.00000
     18     -36.3077      1.00000
     19     -36.1511      1.00000
     20     -35.9361      1.00000
     21     -35.8404      1.00000
     22     -35.4795      1.00000
     23     -35.4513      1.00000
     24     -35.4186      1.00000
     25     -25.3262      1.00000
     26     -25.2003      1.00000
     27     -25.1856      1.00000
     28     -25.1433      1.00000
     29     -25.1407      1.00000
     30     -25.1250      1.00000
     31     -25.0745      1.00000
     32     -25.0177      1.00000
     33     -24.9641      1.00000
     34     -24.9254      1.00000
     35     -24.8815      1.00000
     36     -24.8620      1.00000
     37     -22.9855      1.00000
     38     -22.9590      1.00000
     39     -22.8718      1.00000
     40     -22.8544      1.00000
     41     -22.8363      1.00000
     42     -22.8096      1.00000
     43     -22.7839      1.00000
     44     -22.7445      1.00000
     45     -22.7384      1.00000
     46     -22.6426      1.00000
     47     -22.6100      1.00000
     48     -22.6054      1.00000
     49     -21.6966      1.00000
     50     -21.5445      1.00000
     51     -21.2495      1.00000
     52     -20.2801      1.00000
     53     -19.4969      1.00000
     54     -19.4750      1.00000
     55     -19.4696      1.00000
     56     -19.4602      1.00000
     57     -19.4585      1.00000
     58     -19.4521      1.00000
     59     -18.1074      1.00000
     60     -17.2417      1.00000
     61     -17.2276      1.00000
     62     -17.2069      1.00000
     63     -17.1972      1.00000
     64     -17.1937      1.00000
     65     -17.1725      1.00000
     66     -16.5983      1.00000
     67     -16.5829      1.00000
     68     -16.5678      1.00000
     69     -16.5653      1.00000
     70     -16.5551      1.00000
     71     -16.5501      1.00000
     72     -14.6603      1.00000
     73     -14.5835      1.00000
     74     -14.5643      1.00000
     75     -14.5353      1.00000
     76     -14.5116      1.00000
     77     -14.4800      1.00000
     78     -13.8368      1.00000
     79     -13.0699      1.00000
     80     -13.0622      1.00000
     81     -13.0367      1.00000
     82     -13.0351      1.00000
     83     -13.0258      1.00000
     84     -13.0172      1.00000
     85     -12.7014      1.00000
     86     -12.5319      1.00000
     87     -12.4782      1.00000
     88     -12.4188      1.00000
     89     -12.3898      1.00000
     90     -12.3589      1.00000
     91     -11.8058      1.00000
     92     -11.7375      1.00000
     93     -11.7223      1.00000
     94     -11.6964      1.00000
     95     -11.6813      1.00000
     96     -11.6557      1.00000
     97     -11.0905      1.00000
     98     -11.0202      1.00000
     99     -10.9925      1.00000
    100     -10.9449      1.00000
    101     -10.8525      1.00000
    102     -10.8102      1.00000
    103     -10.7071      1.00000
    104     -10.6623      1.00000
    105     -10.6189      1.00000
    106     -10.5314      1.00000
    107     -10.5215      1.00000
    108     -10.4278      1.00000
    109     -10.4108      1.00000
    110     -10.2117      1.00000
    111     -10.1123      1.00000
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    113     -10.0613      1.00000
    114     -10.0203      1.00000
    115      -9.9767      1.00000
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    123      -9.4309      1.00000
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    125      -9.2461      1.00000
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    127      -9.1918      1.00000
    128      -9.0610      1.00000
    129      -9.0361      1.00000
    130      -8.9898      1.00000
    131      -8.9301      1.00000
    132      -8.9012      1.00000
    133      -8.8527      1.00000
    134      -8.8514      1.00000
    135      -8.8281      1.00000
    136      -8.8150      1.00000
    137      -8.8107      1.00000
    138      -8.8082      1.00000
    139      -8.7999      1.00000
    140      -8.7837      1.00000
    141      -8.7658      1.00000
    142      -8.7566      1.00000
    143      -8.7532      1.00000
    144      -8.7482      1.00000
    145      -8.6932      1.00000
    146      -8.6572      1.00000
    147      -8.3162      1.00000
    148      -8.3009      1.00000
    149      -8.2840      1.00000
    150      -8.2832      1.00000
    151      -8.2607      1.00000
    152      -8.2551      1.00000
    153      -7.9848      1.00000
    154      -7.9680      1.00000
    155      -7.6924      1.00000
    156      -7.5472      1.00000
    157      -7.4653      1.00000
    158      -7.4603      1.00000
    159      -7.4304      1.00000
    160      -7.4229      1.00000
    161      -7.1156      1.00000
    162      -7.1066      1.00000
    163      -7.1034      1.00000
    164      -7.0621      1.00000
    165      -6.9994      1.00000
    166      -6.9659      1.00000
    167      -6.9382      1.00000
    168      -6.7764      1.00000
    169      -6.6947      1.00000
    170      -6.5299      1.00000
    171      -6.4925      1.00000
    172      -6.3850      1.00000
    173      -6.3634      1.00000
    174      -6.3207      1.00000
    175      -6.3000      1.00000
    176      -6.2616      1.00000
    177      -6.2487      1.00000
    178      -6.2394      1.00000
    179      -6.2233      1.00000
    180      -6.2176      1.00000
    181      -6.1977      1.00000
    182      -6.1940      1.00000
    183      -6.1863      1.00000
    184      -6.1350      1.00000
    185      -6.1186      1.00000
    186      -6.0954      1.00000
    187      -6.0350      1.00000
    188      -5.9896      1.00000
    189      -5.9458      1.00000
    190      -5.9067      1.00000
    191      -5.9005      1.00000
    192      -5.8080      1.00000
    193      -5.7845      1.00000
    194      -5.7438      1.00000
    195      -5.7317      1.00000
    196      -5.6179      1.00000
    197      -5.5760      1.00000
    198      -5.5634      1.00000
    199      -5.5171      1.00000
    200      -5.4454      1.00000
    201      -5.4205      1.00000
    202      -5.3888      1.00000
    203      -5.3535      1.00000
    204      -5.3433      1.00000
    205      -5.2968      1.00000
    206      -5.2439      1.00000
    207      -5.1962      1.00000
    208      -5.1690      1.00000
    209      -5.1155      1.00000
    210      -5.0469      1.00000
    211      -5.0330      1.00000
    212      -5.0128      1.00000
    213      -4.9718      1.00000
    214      -4.9299      1.00000
    215      -4.8910      1.00000
    216      -4.8416      1.00000
    217      -4.8097      1.00000
    218      -4.7533      1.00000
    219      -4.7137      1.00000
    220      -4.6518      1.00000
    221      -4.5897      1.00000
    222      -4.5630      1.00000
    223      -4.5371      1.00000
    224      -4.5142      1.00000
    225      -4.4896      1.00000
    226      -4.4869      1.00000
    227      -4.4829      1.00000
    228      -4.4636      1.00000
    229      -4.4520      1.00000
    230      -4.4506      1.00000
    231      -4.4266      1.00000
    232      -4.3516      1.00000
    233      -3.9520      1.00000
    234      -3.9246      1.00000
    235      -2.0137      1.00000
    236      -1.7152      0.04507
    237      -1.3047      0.00000
    238      -1.1188      0.00000
    239      -1.0124      0.00000
    240      -0.9479      0.00000
    241      -0.9397      0.00000
    242      -0.8904      0.00000
    243      -0.7695      0.00000
    244      -0.7493      0.00000
    245      -0.7222      0.00000
    246      -0.6277      0.00000
    247      -0.5752      0.00000
    248      -0.4431      0.00000
    249      -0.4031      0.00000
    250      -0.2889      0.00000
    251      -0.2417      0.00000
    252      -0.1625      0.00000
    253      -0.1384      0.00000
    254      -0.0438      0.00000
    255       0.0867      0.00000
    256       0.1474      0.00000
    257       0.3789      0.00000
    258       0.7041      0.00000
    259       0.7111      0.00000
    260       0.7169      0.00000
    261       0.7466      0.00000
    262       0.7737      0.00000
    263       0.7796      0.00000
    264       0.9227      0.00000
    265       1.0130      0.00000
    266       1.0160      0.00000
    267       1.1041      0.00000
    268       1.1662      0.00000
    269       1.2309      0.00000
    270       1.3053      0.00000
    271       1.3494      0.00000
    272       1.3675      0.00000
    273       1.4380      0.00000
    274       1.4557      0.00000
    275       1.5457      0.00000
    276       1.5743      0.00000
    277       1.6393      0.00000
    278       1.6776      0.00000
    279       1.7853      0.00000
    280       1.8931      0.00000
    281       1.9141      0.00000
    282       1.9357      0.00000
    283       2.0686      0.00000
    284       2.1048      0.00000
    285       2.1838      0.00000
    286       2.2425      0.00000
    287       2.3502      0.00000
    288       2.4092      0.00000
    289       2.4524      0.00000
    290       2.5691      0.00000
    291       2.6396      0.00000
    292       2.6734      0.00000
    293       2.7513      0.00000
    294       2.7806      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
 -2.595 -25.354   0.062   0.001  -0.116  -0.057  -0.001   0.104
-25.354  12.394   0.007   0.000  -0.011   0.009   0.000  -0.017
  0.062   0.007 -29.024   0.001  -0.095  11.652  -0.001   0.067
  0.001   0.000   0.001 -29.086  -0.001  -0.001  11.696   0.001
 -0.116  -0.011  -0.095  -0.001 -28.890   0.067   0.001  11.557
 -0.057   0.009  11.652  -0.001   0.067   4.491   0.000  -0.036
 -0.001   0.000  -0.001  11.696   0.001   0.000   4.471  -0.001
  0.104  -0.017   0.067   0.001  11.557  -0.036  -0.001   4.542
 -0.068  -0.012  -0.085  -0.000   0.076   0.058   0.000  -0.049
  0.001   0.000   0.001   0.034  -0.000  -0.000  -0.024   0.000
 -0.053  -0.011  -0.036   0.000   0.065   0.024  -0.000  -0.043
 -0.001  -0.000  -0.000  -0.063   0.001   0.000   0.046  -0.001
  0.048   0.008  -0.020   0.000  -0.091   0.016  -0.000   0.062
 -0.085  -0.014  -0.105  -0.000   0.094   0.072   0.000  -0.059
  0.001   0.000   0.001   0.042  -0.000  -0.001  -0.030   0.000
 -0.065  -0.013  -0.044   0.000   0.081   0.029  -0.000  -0.053
 -0.001  -0.000  -0.000  -0.078   0.001   0.000   0.057  -0.001
  0.060   0.009  -0.025   0.000  -0.113   0.021  -0.000   0.076
 pseudopotential strength for first ion, spin component:           2
 -2.594 -25.356   0.062   0.001  -0.116  -0.057  -0.001   0.104
-25.356  12.396   0.007   0.000  -0.011   0.009   0.000  -0.017
  0.062   0.007 -29.026   0.001  -0.095  11.653  -0.001   0.068
  0.001   0.000   0.001 -29.088  -0.001  -0.001  11.697   0.001
 -0.116  -0.011  -0.095  -0.001 -28.891   0.068   0.001  11.558
 -0.057   0.009  11.653  -0.001   0.068   4.491   0.000  -0.036
 -0.001   0.000  -0.001  11.697   0.001   0.000   4.470  -0.001
  0.104  -0.017   0.068   0.001  11.558  -0.036  -0.001   4.542
 -0.068  -0.012  -0.085  -0.000   0.076   0.058   0.000  -0.049
  0.001   0.000   0.001   0.034  -0.000  -0.000  -0.024   0.000
 -0.053  -0.011  -0.036   0.000   0.065   0.024  -0.000  -0.043
 -0.001  -0.000  -0.000  -0.063   0.001   0.000   0.046  -0.001
  0.049   0.008  -0.020   0.000  -0.091   0.016  -0.000   0.062
 -0.085  -0.014  -0.105  -0.000   0.094   0.072   0.000  -0.059
  0.001   0.000   0.001   0.042  -0.000  -0.001  -0.030   0.000
 -0.066  -0.013  -0.044   0.000   0.081   0.029  -0.000  -0.053
 -0.001  -0.000  -0.000  -0.078   0.001   0.000   0.057  -0.001
  0.060   0.009  -0.025   0.000  -0.113   0.021  -0.000   0.076
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.083   0.001   0.000  -0.002   0.000  -0.000  -0.001  -0.097   0.001  -0.071  -0.001   0.070   0.084  -0.001   0.062
 -0.083   1.414  -0.002  -0.000   0.000  -0.098  -0.001   0.214  -1.002   0.018  -0.743  -0.014   0.720   0.577  -0.010   0.409
  0.001  -0.002   1.976   0.000  -0.002  -0.055   0.000  -0.010   0.041  -0.000   0.046   0.001  -0.072  -0.031   0.000  -0.037
  0.000  -0.000   0.000   1.975  -0.000   0.000  -0.060  -0.000   0.001   0.022   0.001  -0.035  -0.001  -0.001  -0.022  -0.001
 -0.002   0.000  -0.002  -0.000   1.979  -0.010  -0.000  -0.041  -0.129   0.001  -0.082  -0.002   0.065   0.107  -0.001   0.067
  0.000  -0.098  -0.055   0.000  -0.010   0.164   0.001  -0.023   0.438  -0.004   0.318   0.006  -0.302  -0.265   0.003  -0.206
 -0.000  -0.001   0.000  -0.060  -0.000   0.001   0.150  -0.000   0.006   0.042   0.006   0.032  -0.004  -0.004  -0.045  -0.004
 -0.001   0.214  -0.010  -0.000  -0.041  -0.023  -0.000   0.200  -0.810   0.006  -0.568  -0.012   0.580   0.527  -0.004   0.362
 -0.097  -1.002   0.041   0.001  -0.129   0.438   0.006  -0.810   7.668  -0.028   3.840   0.071  -2.711  -4.864   0.018  -2.582
  0.001   0.018  -0.000   0.022   0.001  -0.004   0.042   0.006  -0.028   6.054   0.018   1.130   0.034   0.018  -3.962  -0.011
 -0.071  -0.743   0.046   0.001  -0.082   0.318   0.006  -0.568   3.840   0.018   4.218   0.043  -2.772  -2.583  -0.011  -2.678
 -0.001  -0.014   0.001  -0.035  -0.002   0.006   0.032  -0.012   0.071   1.130   0.043   4.419  -0.045  -0.050  -0.957  -0.033
  0.070   0.720  -0.072  -0.001   0.065  -0.302  -0.004   0.580  -2.711   0.034  -2.772  -0.045   5.734   1.959  -0.026   1.862
  0.084   0.577  -0.031  -0.001   0.107  -0.265  -0.004   0.527  -4.864   0.018  -2.583  -0.050   1.959   3.179  -0.012   1.769
 -0.001  -0.010   0.000  -0.022  -0.001   0.003  -0.045  -0.004   0.018  -3.962  -0.011  -0.957  -0.026  -0.012   2.626   0.006
  0.062   0.409  -0.037  -0.001   0.067  -0.206  -0.004   0.362  -2.582  -0.011  -2.678  -0.033   1.862   1.769   0.006   1.768
  0.001   0.008  -0.001   0.034   0.002  -0.004   0.008   0.008  -0.050  -0.957  -0.033  -2.593   0.030   0.035   0.755   0.025
 -0.061  -0.419   0.065   0.001  -0.051   0.217   0.002  -0.360   1.958  -0.026   1.862   0.030  -3.462  -1.428   0.019  -1.274
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -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
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.002   0.000  -0.001   0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.210   6.246   1.995  10.451
  2        2.201   6.257   1.743  10.201
  3        2.227   6.253   1.917  10.397
  4        2.190   6.216   1.861  10.267
  5        2.194   6.221   1.861  10.276
  6        2.197   6.250   1.761  10.208
  7        0.639   0.048   0.000   0.687
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.690
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.643   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.639   0.047   0.000   0.687
 18        0.642   0.047   0.000   0.689
 19        0.643   0.047   0.000   0.690
 20        0.643   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.639   0.047   0.000   0.687
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.643   0.047   0.000   0.690
 26        0.639   0.048   0.000   0.687
 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   0.689
 30        0.643   0.047   0.000   0.690
 31        0.613   0.122   0.000   0.736
 32        0.614   0.122   0.000   0.736
 33        0.631   0.047   0.000   0.678
 34        0.641   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.684
 36        0.640   0.043   0.000   0.684
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.642
 39        0.870   1.768   0.000   2.638
 40        0.870   1.769   0.000   2.640
 41        0.870   1.769   0.000   2.639
 42        0.871   1.769   0.000   2.640
 43        0.871   1.770   0.000   2.641
 44        0.869   1.768   0.000   2.637
 45        0.871   1.771   0.000   2.642
 46        0.871   1.770   0.000   2.641
 47        0.872   1.769   0.000   2.641
 48        0.870   1.769   0.000   2.639
 49        0.870   1.770   0.000   2.640
 50        0.870   1.768   0.000   2.638
 51        0.871   1.769   0.000   2.640
 52        0.872   1.771   0.000   2.643
 53        0.871   1.769   0.000   2.640
 54        0.870   1.768   0.000   2.638
 55        0.871   1.771   0.000   2.641
 56        0.872   1.769   0.000   2.641
 57        0.870   1.768   0.000   2.638
 58        0.871   1.770   0.000   2.641
 59        0.870   1.768   0.000   2.637
 60        0.871   1.770   0.000   2.641
 61        0.860   1.703   0.000   2.562
 62        0.867   1.775   0.000   2.643
 63        0.858   1.698   0.000   2.555
 64        0.865   1.778   0.000   2.643
 65        0.859   1.695   0.000   2.555
 66        0.866   1.773   0.000   2.639
 67        0.859   1.696   0.000   2.555
 68        0.865   1.783   0.000   2.648
 69        0.856   1.697   0.000   2.553
 70        0.865   1.779   0.000   2.644
 71        0.857   1.696   0.000   2.552
 72        0.865   1.776   0.000   2.641
 73        0.859   1.696   0.000   2.555
 74        0.865   1.783   0.000   2.648
 75        0.856   1.696   0.000   2.552
 76        0.865   1.777   0.000   2.642
 77        0.856   1.697   0.000   2.554
 78        0.865   1.779   0.000   2.644
 79        0.860   1.704   0.000   2.564
 80        0.867   1.775   0.000   2.643
 81        0.860   1.695   0.000   2.555
 82        0.866   1.773   0.000   2.639
 83        0.857   1.698   0.000   2.555
 84        0.865   1.779   0.000   2.644
 85        0.841   1.807   0.000   2.648
 86        1.569   3.605   0.000   5.174
 87        1.570   3.593   0.000   5.163
 88        1.569   3.582   0.000   5.151
 89        1.569   3.585   0.000   5.154
 90        1.568   3.586   0.000   5.155
 91        1.569   3.591   0.000   5.160
 92        1.569   3.584   0.000   5.154
 93        1.568   3.586   0.000   5.155
 94        1.569   3.591   0.000   5.160
 95        1.569   3.594   0.000   5.163
 96        1.569   3.599   0.000   5.168
 97        1.569   3.581   0.000   5.151
 98        1.569   3.585   0.000   5.154
 99        1.568   3.586   0.000   5.155
100        1.569   3.591   0.000   5.160
101        1.569   3.605   0.000   5.174
102        1.570   3.594   0.000   5.164
103        1.569   3.583   0.000   5.152
104        1.568   3.593   0.000   5.161
105        1.569   3.599   0.000   5.169
106        1.570   3.581   0.000   5.150
107        1.569   3.585   0.000   5.154
108        1.569   3.586   0.000   5.154
109        1.568   3.590   0.000   5.158
110        1.586   3.447   0.000   5.032
111        1.576   3.491   0.000   5.067
112        1.566   3.551   0.000   5.118
113        1.566   3.552   0.000   5.118
114        1.603   3.368   0.000   4.971
------------------------------------------------
tot      120.376 228.525  11.139 360.041
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.003  -0.003
  2        0.000   0.000   0.017   0.017
  3       -0.000  -0.000  -0.024  -0.024
  4        0.003   0.005   0.470   0.479
  5        0.003   0.005   0.433   0.441
  6       -0.000   0.001  -0.060  -0.059
  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       -0.000  -0.000   0.000  -0.000
 32        0.001   0.000   0.000   0.001
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.000   0.005   0.000   0.005
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.002
 43        0.000   0.005   0.000   0.005
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.001   0.000  -0.001
 47       -0.000  -0.001   0.000  -0.001
 48        0.000  -0.000   0.000  -0.000
 49        0.000   0.005   0.000   0.005
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54        0.000  -0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57        0.000  -0.000   0.000  -0.000
 58        0.000   0.005   0.000   0.005
 59       -0.000  -0.002   0.000  -0.002
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.004   0.000   0.004
 62        0.000   0.006   0.000   0.007
 63       -0.000  -0.001   0.000  -0.002
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.005   0.000  -0.005
 66       -0.000  -0.003   0.000  -0.003
 67        0.004   0.022   0.000   0.026
 68       -0.000  -0.002   0.000  -0.003
 69        0.000  -0.001   0.000  -0.001
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.006   0.000  -0.006
 72       -0.000  -0.001   0.000  -0.001
 73        0.004   0.023   0.000   0.026
 74       -0.000  -0.002   0.000  -0.002
 75       -0.000  -0.007   0.000  -0.008
 76       -0.000  -0.001   0.000  -0.001
 77        0.000  -0.001   0.000  -0.001
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.003   0.000   0.004
 80        0.000   0.006   0.000   0.006
 81       -0.000  -0.005   0.000  -0.005
 82       -0.000  -0.002   0.000  -0.002
 83       -0.000  -0.001   0.000  -0.002
 84       -0.000  -0.001   0.000  -0.001
 85        0.000  -0.000   0.000  -0.000
 86        0.000   0.003   0.000   0.003
 87       -0.000  -0.001   0.000  -0.001
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.005   0.000  -0.005
 90        0.000  -0.005   0.000  -0.005
 91        0.000   0.002   0.000   0.002
 92       -0.000  -0.004   0.000  -0.004
 93        0.000  -0.008   0.000  -0.008
 94        0.000   0.001   0.000   0.002
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.002   0.000  -0.002
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.006   0.000  -0.006
 99        0.000  -0.006   0.000  -0.005
100        0.000   0.002   0.000   0.003
101        0.000   0.003   0.000   0.003
102       -0.000  -0.001   0.000  -0.001
103        0.000   0.001   0.000   0.001
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.001   0.000   0.001
107       -0.000  -0.005   0.000  -0.005
108        0.000  -0.007   0.000  -0.007
109        0.000   0.002   0.000   0.002
110        0.000   0.001   0.000   0.001
111       -0.001  -0.010   0.000  -0.010
112       -0.000  -0.000   0.000  -0.001
113        0.001   0.003   0.000   0.004
114        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.001   0.833   0.846
 
    FORLOC:  cpu time    0.1010: real time    0.1016
    FORNL :  cpu time   21.3054: real time   21.3597
    STRESS:  cpu time   27.4017: real time   27.4267
    FORCOR:  cpu time    0.5214: real time    0.5220
    OFIELD:  cpu time    0.0017: real time    0.0019

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

         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)   -6.44210

 E6    (eV) :    -4.3937
 E8    (eV) :    -2.0485
 % E8        : 31.80
    FORVDW:  cpu time    0.6529: real time    0.7332

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   343.76825   343.76825   343.76825
  Ewald    2461.59814  3628.37154 15270.07515  -866.48079   -67.03967  -107.03443
  Hartree 11360.00877 12531.46030 23588.09428  -905.25200   -39.62676   -37.88616
  E(xc)   -2076.69282 -2077.34915 -2077.91688     0.31406    -0.17267    -0.35082
  Local  -19655.60252-21995.64190-44836.85264  1782.26970   102.63047   127.34526
  n-local -1158.14427 -1140.49456 -1114.50812    -0.22260     1.56637     1.68282
  augment   546.13697   540.04146   545.41188    -0.93880    -0.49824     0.73531
  Kinetic  8182.17059  8172.22978  8285.27104    -9.18828     3.12625    15.65179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.68347    -3.81885    -4.72961     0.09986    -0.00238     0.00194
  -------------------------------------------------------------------------------------
  Total      -0.44036    -1.43313    -1.38665     0.60114    -0.01664     0.14570
  in kB      -0.22858    -0.74388    -0.71976     0.31203    -0.00864     0.07563
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3086.68
      direct lattice vectors                 reciprocal lattice vectors
    14.283900000  0.000000000  0.000000000     0.070008891 -0.040385121 -0.000042681
     7.178995713 12.445017332  0.000000000     0.000000000  0.080353444 -0.000012811
     0.012182970  0.002768462 17.363995505     0.000000000  0.000000000  0.057590432

  length of vectors
    14.283900000 14.367200000 17.364000000     0.080822055  0.080353445  0.057590432


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.538E+03 0.271E+03 0.128E+01   0.538E+03 -.270E+03 -.126E+01   0.774E-01 -.533E+00 -.275E-01
   -.114E+02 -.680E+03 -.753E+01   0.119E+02 0.681E+03 0.730E+01   -.567E+00 -.103E+01 0.241E+00
   0.748E+03 0.471E+03 -.426E+01   -.745E+03 -.469E+03 0.419E+01   -.279E+01 -.191E+01 0.665E-01
   0.791E+03 -.438E+03 -.130E+01   -.787E+03 0.437E+03 0.124E+01   -.412E+01 0.161E+01 0.525E-01
   0.347E+02 0.909E+03 0.570E+00   -.338E+02 -.904E+03 -.568E+00   -.938E+00 -.438E+01 -.277E-02
   -.626E+03 -.381E+03 -.131E+02   0.627E+03 0.381E+03 0.127E+02   -.115E+01 -.254E-01 0.326E+00
   -.564E+02 0.709E+02 0.179E+01   0.576E+02 -.760E+02 0.973E+00   -.113E+01 0.512E+01 -.277E+01
   -.357E+02 -.806E+02 0.117E+00   0.395E+02 0.842E+02 0.261E+01   -.387E+01 -.353E+01 -.273E+01
   0.952E+02 0.722E+01 -.609E+01   -.100E+03 -.563E+01 0.868E+01   0.502E+01 -.160E+01 -.260E+01
   0.506E+02 -.781E+02 -.101E+02   -.516E+02 0.833E+02 0.126E+02   0.969E+00 -.521E+01 -.253E+01
   0.392E+02 0.870E+02 -.104E+02   -.431E+02 -.905E+02 0.130E+02   0.386E+01 0.351E+01 -.269E+01
   -.889E+02 -.116E+02 -.568E+01   0.940E+02 0.998E+01 0.828E+01   -.504E+01 0.159E+01 -.261E+01
   -.418E+02 0.831E+02 0.983E+01   0.458E+02 -.866E+02 -.123E+02   -.401E+01 0.353E+01 0.248E+01
   0.947E+02 -.725E+01 0.817E+01   -.997E+02 0.553E+01 -.107E+02   0.500E+01 0.172E+01 0.252E+01
   -.533E+02 -.718E+02 0.302E+01   0.544E+02 0.770E+02 -.553E+01   -.109E+01 -.522E+01 0.251E+01
   0.350E+02 -.844E+02 -.121E+01   -.389E+02 0.879E+02 -.141E+01   0.390E+01 -.356E+01 0.263E+01
   -.877E+02 0.636E+01 -.391E+01   0.928E+02 -.471E+01 0.124E+01   -.503E+01 -.165E+01 0.267E+01
   0.528E+02 0.797E+02 0.408E+01   -.539E+02 -.849E+02 -.654E+01   0.109E+01 0.523E+01 0.247E+01
   0.519E+02 -.774E+02 0.118E+02   -.530E+02 0.825E+02 -.144E+02   0.106E+01 -.515E+01 0.262E+01
   0.401E+02 0.865E+02 0.987E+01   -.441E+02 -.900E+02 -.125E+02   0.391E+01 0.350E+01 0.263E+01
   -.893E+02 -.116E+02 0.613E+01   0.943E+02 0.999E+01 -.873E+01   -.506E+01 0.157E+01 0.260E+01
   -.551E+02 0.718E+02 -.296E+01   0.562E+02 -.769E+02 0.268E+00   -.106E+01 0.518E+01 0.270E+01
   -.354E+02 -.810E+02 0.139E+01   0.392E+02 0.846E+02 -.417E+01   -.381E+01 -.356E+01 0.278E+01
   0.954E+02 0.702E+01 0.593E+01   -.100E+03 -.541E+01 -.851E+01   0.502E+01 -.161E+01 0.259E+01
   0.364E+02 -.834E+02 0.283E+01   -.403E+02 0.870E+02 -.323E+00   0.396E+01 -.351E+01 -.252E+01
   -.877E+02 0.628E+01 0.431E+01   0.928E+02 -.461E+01 -.165E+01   -.503E+01 -.167E+01 -.267E+01
   0.531E+02 0.795E+02 -.471E+01   -.542E+02 -.847E+02 0.721E+01   0.110E+01 0.520E+01 -.251E+01
   -.410E+02 0.836E+02 -.109E+02   0.450E+02 -.872E+02 0.135E+02   -.395E+01 0.355E+01 -.253E+01
   0.949E+02 -.745E+01 -.820E+01   -.999E+02 0.575E+01 0.107E+02   0.501E+01 0.171E+01 -.253E+01
   -.523E+02 -.722E+02 -.177E+01   0.534E+02 0.775E+02 0.419E+01   -.105E+01 -.524E+01 -.242E+01
   -.571E+02 -.135E+03 0.489E+02   0.617E+02 0.140E+03 -.532E+02   -.467E+01 -.534E+01 0.433E+01
   -.147E+03 -.142E+02 0.419E+02   0.154E+03 0.122E+02 -.457E+02   -.711E+01 0.202E+01 0.380E+01
   -.525E+02 -.266E+01 0.433E+00   0.537E+02 0.821E+01 -.485E+00   -.115E+01 -.558E+01 0.521E-01
   -.365E+01 0.336E+02 0.443E+02   0.209E+01 -.352E+02 -.493E+02   0.156E+01 0.157E+01 0.498E+01
   0.203E+02 0.389E+02 -.301E+02   -.243E+02 -.398E+02 0.337E+02   0.403E+01 0.967E+00 -.354E+01
   -.547E+02 0.215E+02 -.141E+02   0.591E+02 -.243E+02 0.155E+02   -.447E+01 0.280E+01 -.148E+01
   -.129E+03 0.150E+03 0.286E+02   0.130E+03 -.152E+03 -.278E+02   -.605E+00 0.200E+01 -.835E+00
   -.657E+02 -.169E+03 0.179E+02   0.670E+02 0.170E+03 -.172E+02   -.125E+01 -.143E+01 -.653E+00
   0.219E+03 0.249E+02 0.102E+02   -.220E+03 -.245E+02 -.955E+01   0.165E+01 -.402E+00 -.593E+00
   0.119E+03 -.165E+03 -.148E+02   -.120E+03 0.167E+03 0.152E+02   0.599E+00 -.167E+01 -.376E+00
   0.800E+02 0.203E+03 -.770E+01   -.812E+02 -.204E+03 0.817E+01   0.117E+01 0.129E+01 -.469E+00
   -.182E+03 -.352E+02 -.512E+01   0.184E+03 0.349E+02 0.560E+01   -.188E+01 0.295E+00 -.477E+00
   -.815E+02 0.185E+03 0.151E+02   0.827E+02 -.186E+03 -.155E+02   -.116E+01 0.146E+01 0.365E+00
   0.216E+03 -.272E+02 0.416E+01   -.218E+03 0.268E+02 -.455E+01   0.168E+01 0.355E+00 0.383E+00
   -.119E+03 -.141E+03 -.171E+01   0.120E+03 0.143E+03 0.121E+01   -.623E+00 -.180E+01 0.494E+00
   0.700E+02 -.190E+03 -.273E+02   -.713E+02 0.191E+03 0.266E+02   0.128E+01 -.132E+01 0.680E+00
   -.178E+03 0.220E+02 -.276E+02   0.180E+03 -.216E+02 0.268E+02   -.203E+01 -.452E+00 0.776E+00
   0.128E+03 0.178E+03 -.126E+02   -.129E+03 -.180E+03 0.121E+02   0.566E+00 0.171E+01 0.498E+00
   0.122E+03 -.163E+03 0.183E+02   -.123E+03 0.165E+03 -.187E+02   0.586E+00 -.165E+01 0.452E+00
   0.824E+02 0.203E+03 0.685E+01   -.836E+02 -.204E+03 -.731E+01   0.116E+01 0.128E+01 0.453E+00
   -.183E+03 -.356E+02 0.644E+01   0.185E+03 0.353E+02 -.692E+01   -.193E+01 0.284E+00 0.475E+00
   -.126E+03 0.153E+03 -.312E+02   0.127E+03 -.155E+03 0.304E+02   -.582E+00 0.198E+01 0.826E+00
   -.648E+02 -.170E+03 -.141E+02   0.661E+02 0.172E+03 0.134E+02   -.127E+01 -.148E+01 0.713E+00
   0.219E+03 0.245E+02 -.103E+02   -.221E+03 -.241E+02 0.972E+01   0.167E+01 -.404E+00 0.589E+00
   0.724E+02 -.188E+03 0.299E+02   -.736E+02 0.190E+03 -.293E+02   0.113E+01 -.117E+01 -.560E+00
   -.179E+03 0.217E+02 0.287E+02   0.181E+03 -.213E+02 -.279E+02   -.203E+01 -.467E+00 -.776E+00
   0.129E+03 0.178E+03 0.118E+02   -.130E+03 -.180E+03 -.113E+02   0.558E+00 0.170E+01 -.519E+00
   -.798E+02 0.186E+03 -.173E+02   0.809E+02 -.188E+03 0.177E+02   -.114E+01 0.145E+01 -.366E+00
   0.217E+03 -.276E+02 -.395E+01   -.219E+03 0.272E+02 0.435E+01   0.168E+01 0.366E+00 -.401E+00
   -.118E+03 -.142E+03 0.408E+01   0.118E+03 0.144E+03 -.370E+01   -.572E+00 -.163E+01 -.386E+00
   -.176E+03 -.112E+03 0.195E+03   0.179E+03 0.113E+03 -.200E+03   -.268E+01 -.150E+01 0.522E+01
   -.727E+02 -.482E+02 0.809E+02   0.731E+02 0.483E+02 -.814E+02   -.385E+00 -.132E+00 0.549E+00
   0.210E+03 -.726E+02 0.188E+03   -.213E+03 0.742E+02 -.193E+03   0.340E+01 -.163E+01 0.527E+01
   0.890E+02 -.184E+02 0.670E+02   -.896E+02 0.188E+02 -.678E+02   0.599E+00 -.346E+00 0.844E+00
   0.436E+02 0.208E+03 0.188E+03   -.438E+02 -.212E+03 -.193E+03   0.156E+00 0.352E+01 0.502E+01
   0.302E+02 0.806E+02 0.687E+02   -.301E+02 -.811E+02 -.693E+02   -.535E-01 0.534E+00 0.633E+00
   0.199E+03 0.114E+03 0.167E+03   -.202E+03 -.116E+03 -.173E+03   0.365E+01 0.208E+01 0.532E+01
   0.770E+02 0.434E+02 0.379E+02   -.777E+02 -.438E+02 -.391E+02   0.742E+00 0.452E+00 0.112E+01
   -.175E+03 0.140E+03 0.179E+03   0.179E+03 -.142E+03 -.184E+03   -.330E+01 0.215E+01 0.541E+01
   -.688E+02 0.656E+02 0.531E+02   0.694E+02 -.660E+02 -.541E+02   -.588E+00 0.372E+00 0.935E+00
   0.344E+02 -.223E+03 0.179E+03   -.346E+02 0.227E+03 -.184E+03   0.218E+00 -.387E+01 0.541E+01
   0.238E+02 -.902E+02 0.495E+02   -.238E+02 0.910E+02 -.505E+02   -.318E-01 -.722E+00 0.972E+00
   0.200E+03 0.114E+03 -.166E+03   -.203E+03 -.116E+03 0.172E+03   0.360E+01 0.207E+01 -.529E+01
   0.774E+02 0.438E+02 -.373E+02   -.782E+02 -.442E+02 0.383E+02   0.701E+00 0.461E+00 -.108E+01
   0.329E+02 -.223E+03 -.178E+03   -.332E+02 0.227E+03 0.184E+03   0.320E+00 -.403E+01 -.550E+01
   0.230E+02 -.909E+02 -.492E+02   -.230E+02 0.917E+02 0.503E+02   -.432E-01 -.779E+00 -.106E+01
   -.173E+03 0.142E+03 -.179E+03   0.176E+03 -.144E+03 0.185E+03   -.334E+01 0.221E+01 -.537E+01
   -.671E+02 0.669E+02 -.523E+02   0.677E+02 -.673E+02 0.533E+02   -.627E+00 0.366E+00 -.943E+00
   -.176E+03 -.108E+03 -.197E+03   0.178E+03 0.110E+03 0.202E+03   -.270E+01 -.149E+01 -.518E+01
   -.724E+02 -.467E+02 -.816E+02   0.728E+02 0.469E+02 0.821E+02   -.369E+00 -.181E+00 -.549E+00
   0.433E+02 0.208E+03 -.187E+03   -.434E+02 -.212E+03 0.192E+03   0.135E+00 0.354E+01 -.500E+01
   0.304E+02 0.804E+02 -.681E+02   -.303E+02 -.810E+02 0.688E+02   -.440E-01 0.538E+00 -.639E+00
   0.210E+03 -.750E+02 -.187E+03   -.214E+03 0.766E+02 0.192E+03   0.356E+01 -.166E+01 -.536E+01
   0.894E+02 -.204E+02 -.660E+02   -.900E+02 0.208E+02 0.669E+02   0.632E+00 -.384E+00 -.909E+00
   -.899E+02 0.897E+02 0.532E+00   0.903E+02 -.885E+02 -.500E+00   -.369E+00 -.128E+01 -.332E-01
   -.401E+03 0.583E+02 0.233E+03   0.417E+03 -.939E+02 -.224E+03   -.158E+02 0.357E+02 -.839E+01
   0.166E+03 -.380E+03 0.244E+03   -.144E+03 0.412E+03 -.236E+03   -.218E+02 -.314E+02 -.749E+01
   0.392E+03 0.342E+03 0.198E+03   -.430E+03 -.339E+03 -.190E+03   0.381E+02 -.314E+01 -.769E+01
   0.486E+03 -.149E+03 0.199E+03   -.501E+03 0.185E+03 -.192E+03   0.147E+02 -.353E+02 -.702E+01
   -.109E+03 0.503E+03 0.208E+03   0.864E+02 -.533E+03 -.201E+03   0.227E+02 0.293E+02 -.720E+01
   -.256E+03 -.356E+03 0.223E+03   0.294E+03 0.354E+03 -.215E+03   -.379E+02 0.212E+01 -.804E+01
   0.120E+03 0.498E+03 -.195E+03   -.972E+02 -.529E+03 0.188E+03   -.229E+02 0.310E+02 0.717E+01
   0.380E+03 -.341E+03 -.210E+03   -.418E+03 0.335E+03 0.202E+03   0.371E+02 0.590E+01 0.722E+01
   -.424E+03 -.446E+02 -.236E+03   0.441E+03 0.785E+02 0.228E+03   -.166E+02 -.340E+02 0.737E+01
   -.158E+03 -.396E+03 -.245E+03   0.137E+03 0.427E+03 0.238E+03   0.212E+02 -.307E+02 0.728E+01
   -.242E+03 0.293E+03 -.230E+03   0.282E+03 -.289E+03 0.221E+03   -.395E+02 -.419E+01 0.834E+01
   0.497E+03 0.179E+03 -.214E+03   -.512E+03 -.215E+03 0.207E+03   0.153E+02 0.357E+02 0.652E+01
   0.488E+03 -.151E+03 -.197E+03   -.503E+03 0.186E+03 0.190E+03   0.148E+02 -.352E+02 0.700E+01
   -.106E+03 0.506E+03 -.208E+03   0.830E+02 -.536E+03 0.201E+03   0.227E+02 0.294E+02 0.723E+01
   -.256E+03 -.361E+03 -.227E+03   0.293E+03 0.359E+03 0.219E+03   -.369E+02 0.193E+01 0.795E+01
   -.405E+03 0.595E+02 -.232E+03   0.422E+03 -.948E+02 0.223E+03   -.165E+02 0.353E+02 0.863E+01
   0.178E+03 -.384E+03 -.239E+03   -.157E+03 0.415E+03 0.231E+03   -.206E+02 -.307E+02 0.808E+01
   0.392E+03 0.339E+03 -.201E+03   -.430E+03 -.336E+03 0.193E+03   0.381E+02 -.344E+01 0.738E+01
   -.169E+03 -.403E+03 0.234E+03   0.148E+03 0.433E+03 -.226E+03   0.203E+02 -.304E+02 -.823E+01
   -.242E+03 0.292E+03 0.233E+03   0.281E+03 -.288E+03 -.225E+03   -.395E+02 -.438E+01 -.809E+01
   0.503E+03 0.177E+03 0.208E+03   -.519E+03 -.212E+03 -.201E+03   0.160E+02 0.350E+02 -.699E+01
   0.118E+03 0.499E+03 0.197E+03   -.949E+02 -.530E+03 -.190E+03   -.228E+02 0.310E+02 -.702E+01
   0.383E+03 -.345E+03 0.207E+03   -.420E+03 0.340E+03 -.199E+03   0.371E+02 0.528E+01 -.715E+01
   -.430E+03 -.410E+02 0.229E+03   0.447E+03 0.745E+02 -.221E+03   -.166E+02 -.335E+02 -.799E+01
   -.125E+03 -.352E+02 0.466E+01   0.140E+03 0.403E+02 -.484E+01   -.148E+02 -.512E+01 0.178E+00
   -.628E+02 -.390E+02 0.421E+01   0.726E+02 0.447E+02 -.441E+01   -.972E+01 -.563E+01 0.194E+00
   0.209E+01 -.689E+03 -.245E+02   -.240E+02 0.683E+03 0.451E+02   0.219E+02 0.552E+01 -.206E+02
   -.600E+03 -.365E+03 -.197E+02   0.583E+03 0.384E+03 0.375E+02   0.164E+02 -.184E+02 -.178E+02
   -.711E+03 0.316E+03 0.437E+01   0.734E+03 -.327E+03 -.454E+01   -.225E+02 0.111E+02 0.170E+00
 -----------------------------------------------------------------------------------------------
   0.377E+02 0.206E+02 0.300E+02   0.909E-12 -.227E-12 0.388E-12   -.377E+02 -.206E+02 -.300E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.28285      2.98017     13.02295         0.004894     -0.002983     -0.001001
      7.13465      6.44463     13.03953        -0.004762     -0.003676      0.001468
      5.72033      3.33049     13.02935         0.002785      0.001846     -0.000811
     12.81204      9.16403      4.34399         0.007974     -0.002491     -0.000356
     14.29418      6.56895      4.34221        -0.004156      0.017476     -0.000207
     16.35874      9.49424      4.36095         0.005835      0.002947      0.000164
     11.14958      4.05042      9.73290        -0.001586     -0.000933     -0.001418
      5.20444      7.74119      9.79275        -0.000360      0.002293      0.000239
      5.00365      0.64739      9.75744         0.002684      0.003367     -0.001461
     10.18011      8.42192      1.10678        -0.003654     -0.002283      0.001270
     16.23266      4.71737      1.10696        -0.001994     -0.000689      0.000525
     16.48857     11.78423      1.05583         0.001949      0.000464     -0.002114
     12.31654      4.69419      7.60788        -0.002134      0.002057     -0.003709
     12.19003     11.74343      7.64788         0.001956      0.001954     -0.000777
     18.36099      8.42861      7.66534         0.000307      0.002463     -0.000092
      9.00791      7.75475     16.36324        -0.003416     -0.003841      0.000226
      9.31228      0.66448     16.28887         0.002027      0.000054     -0.000536
      3.08696      4.02457     16.34855        -0.000575     -0.003399      0.001231
     10.14300      8.41186      7.54926        -0.004044     -0.002758     -0.000121
     16.21282      4.69656      7.60372        -0.001671      0.001787      0.000973
     16.49625     11.80314      7.62757         0.001807     -0.000372      0.001555
     11.12954      4.01407     16.35564        -0.000921     -0.002046      0.001048
      5.18856      7.78225     16.23211        -0.002273     -0.000388     -0.001231
      5.01121      0.64568     16.29518         0.002909      0.003128      0.001371
      8.96720      7.75559      9.66232        -0.004726     -0.003556     -0.000218
      9.30460      0.68107      9.75671         0.002442      0.000273     -0.000558
      3.07285      4.00207      9.71877        -0.001535      0.002282     -0.000538
     12.29379      4.66931      1.10808        -0.001623      0.001943      0.003297
     12.18420     11.73903      1.04090         0.001295      0.002310      0.001171
     18.34546      8.46873      0.99777         0.000461      0.001346     -0.001166
      7.71239      8.87897     12.50959        -0.009014      0.003465     -0.003043
     18.80512     10.07803      3.87620         0.004545      0.002901      0.001698
     17.81086     12.42347     13.03649         0.006680     -0.022147      0.000321
     17.27519     11.02960     12.04484        -0.007787     -0.015593     -0.000511
     16.77707     11.15067     13.75768        -0.002496     -0.012257      0.002415
     18.48080     10.78522     13.34424        -0.006593     -0.026996     -0.002744
     10.93341      4.99550      9.23593        -0.003571     -0.002175      0.002803
      4.49076      7.08291      9.29948        -0.002810      0.004737     -0.005606
      5.94128      0.35698      9.28441         0.002211      0.002750     -0.001167
     10.36668      7.45426      0.64285        -0.003621     -0.001279      0.005096
     16.94660      5.37569      0.61374        -0.001211     -0.002638     -0.007972
     15.55192     12.07469      0.58181         0.001948      0.002322     -0.002617
     11.57656      5.35220      8.06147         0.000128      0.001478     -0.005215
     13.12449     12.05850      8.11107         0.001368      0.003395      0.000500
     18.15245      7.46216      8.12244         0.003293      0.000699      0.005053
      9.72670      7.08870     16.83971        -0.006306     -0.004418     -0.002761
      8.38091      0.36502     16.76817         0.002189      0.001588      0.000581
      3.29435      4.99468     16.79853        -0.005012     -0.001281      0.005746
     10.34695      7.45579      8.02959        -0.002600     -0.000602     -0.003340
     16.93685      5.35184      8.08653         0.001215     -0.000818      0.005924
     15.55846     12.09049      8.10145         0.002581      0.002046      0.002585
     10.92763      4.96931     16.83895        -0.003487     -0.003138     -0.002864
      4.48581      7.11920     16.73530        -0.005242      0.002495      0.004692
      5.94863      0.35233     16.76674         0.002599      0.002943      0.001675
      9.70109      7.09488      9.20227        -0.007342     -0.004548      0.004442
      8.37369      0.37824      9.27866         0.002235      0.001362     -0.000127
      3.28264      4.96855      9.26179        -0.003069      0.002120     -0.005213
     11.56415      5.33135      0.64383        -0.000443      0.000624      0.004594
     13.11901     12.05098      0.57642         0.000985      0.002875     -0.000717
     18.14373      7.49519      0.55299         0.002444     -0.001042     -0.007204
      9.33718      5.47409     11.08609         0.001727     -0.008325      0.008364
      9.99468      5.86623      9.81977         0.001030     -0.000859     -0.004606
      4.90931      5.43474     11.11157        -0.010564     -0.003487     -0.011301
      4.20705      5.83128      9.88251         0.004685      0.000563      0.009121
      7.18048      1.56493     11.11476        -0.002943      0.001943     -0.001966
      7.15508      0.74643      9.87970         0.002618      0.003148      0.001481
     12.03880      6.99635      2.43002         0.001923      0.006885      0.009019
     11.29955      6.58122      1.23648        -0.010385     -0.004135     -0.010697
     16.56092      7.05522      2.42537         0.000277     -0.000664     -0.007044
     17.23231      6.62953      1.19198        -0.007048      0.004767      0.005212
     14.35923     10.88690      2.41895         0.001148     -0.000769      0.001095
     14.33774     11.68981      1.18264         0.002292      0.001320     -0.000911
     12.03111      7.00109      6.25344         0.002285      0.007176     -0.009151
     11.29463      6.58924      7.44992        -0.009436     -0.002644      0.012564
     14.36394     10.89242      6.27366         0.002058     -0.000889     -0.001134
     14.34405     11.70002      7.50333         0.002828      0.002238      0.000967
     16.54275      7.03548      6.27553        -0.000984     -0.000160      0.006746
     17.22531      6.60122      7.50142        -0.005139      0.004706     -0.005906
      9.33530      5.44685     14.98356         0.001814     -0.008006     -0.007486
     10.00122      5.84493     16.24412         0.000608     -0.000972      0.006048
      7.18727      1.56085     14.93719        -0.002261      0.001179      0.000791
      7.16269      0.73833     16.17019         0.002648      0.003886     -0.001076
      4.90303      5.45105     14.93892        -0.009891     -0.006842      0.012854
      4.20743      5.86016     16.16335         0.004723     -0.004353     -0.008927
     17.58861     11.34985     13.04648        -0.003198     -0.019660     -0.000269
      9.63795      4.34437     11.57825         0.006431      0.006518     -0.002495
      5.75267      6.25816     11.61001         0.013041      0.007372      0.007379
      6.05310      1.92697     11.63395         0.003318      0.001368      0.001066
     11.82301      8.16614      2.93068        -0.010510     -0.005135     -0.011330
     15.65525      6.28656      2.93669        -0.005963      0.000923      0.002385
     15.49536     10.59474      2.93385         0.001581      0.004956     -0.000871
     12.92271      6.21473      5.75466        -0.015819      0.002790      0.007328
     13.24994     10.47936      5.77104         0.005865      0.002010      0.005093
     16.85004      8.17634      5.77824        -0.001532      0.004832     -0.000733
      8.49363      6.27049     14.47265         0.004311      0.000397      0.000298
      8.31859      1.87846     14.45654         0.006217      0.006892     -0.003045
      4.68357      4.27777     14.44474         0.002691     -0.003097     -0.004294
     11.81378      8.17116      5.75292        -0.010365     -0.005117      0.009588
     15.63917      6.26725      5.75975        -0.006830      0.001348     -0.002470
     15.50240     10.59852      5.75446         0.001824      0.003500      0.000491
      9.64985      4.32456     14.48068         0.005380      0.006859      0.004540
      5.73959      6.27455     14.41818         0.012633      0.003621     -0.005842
      6.05879      1.93073     14.42678         0.003522     -0.000104     -0.002301
      8.51251      6.30677     11.61607         0.003154     -0.000634     -0.001552
      8.31291      1.88709     11.58985         0.006213      0.008104      0.000290
      4.67243      4.27075     11.62360         0.003443     -0.000370      0.002523
     12.93079      6.20914      2.92804        -0.014847      0.003125     -0.007019
     13.23971     10.48672      2.92348         0.004908      0.002925     -0.004116
     16.87669      8.18929      2.93781         0.000563      0.003614      0.002814
      7.12708      4.29037     13.01775         0.002666      0.004777     -0.000709
     14.52167      8.40996      4.33584         0.025257      0.015178     -0.001786
      7.16318      8.26433     13.02026         0.004332     -0.006963      0.002758
     17.98002     10.32078      4.32393         0.006254      0.004790      0.001463
     10.73928      2.22964     13.01167         0.007731     -0.007973      0.001513
 -----------------------------------------------------------------------------------
    total drift:                               -0.030202     -0.030667      0.004797


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -834.92167501 eV

  energy  without entropy=     -834.92096631  energy(sigma->0) =     -834.92132066
 


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


    POTLOK:  cpu time    0.5126: real time    0.5139


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


 stress matrix after NEB project (eV)
     -0.44036      0.60114      0.14570
      0.60114     -1.43313     -0.01664
      0.14570     -0.01664     -1.38665
  FORCES: max atom, RMS     0.029521    0.009261
  FORCE total and by dimension    0.098876    0.026996
  Stress total and by dimension    2.221786    1.433127
 writing wavefunctions
     LOOP+:  cpu time  142.5426: real time  143.3078
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.210   6.246   1.995  10.451
  2        2.201   6.257   1.743  10.201
  3        2.227   6.253   1.917  10.397
  4        2.190   6.216   1.861  10.267
  5        2.194   6.221   1.861  10.276
  6        2.197   6.250   1.761  10.208
  7        0.639   0.048   0.000   0.687
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.690
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.643   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.639   0.047   0.000   0.687
 18        0.642   0.047   0.000   0.689
 19        0.643   0.047   0.000   0.690
 20        0.643   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.639   0.047   0.000   0.687
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.643   0.047   0.000   0.690
 26        0.639   0.048   0.000   0.687
 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   0.689
 30        0.643   0.047   0.000   0.690
 31        0.613   0.122   0.000   0.736
 32        0.614   0.122   0.000   0.736
 33        0.631   0.047   0.000   0.678
 34        0.641   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.684
 36        0.640   0.043   0.000   0.684
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.642
 39        0.870   1.768   0.000   2.638
 40        0.870   1.769   0.000   2.640
 41        0.870   1.769   0.000   2.639
 42        0.871   1.769   0.000   2.640
 43        0.871   1.770   0.000   2.641
 44        0.869   1.768   0.000   2.637
 45        0.871   1.771   0.000   2.642
 46        0.871   1.770   0.000   2.641
 47        0.872   1.769   0.000   2.641
 48        0.870   1.769   0.000   2.639
 49        0.870   1.770   0.000   2.640
 50        0.870   1.768   0.000   2.638
 51        0.871   1.769   0.000   2.640
 52        0.872   1.771   0.000   2.643
 53        0.871   1.769   0.000   2.640
 54        0.870   1.768   0.000   2.638
 55        0.871   1.771   0.000   2.641
 56        0.872   1.769   0.000   2.641
 57        0.870   1.768   0.000   2.638
 58        0.871   1.770   0.000   2.641
 59        0.870   1.768   0.000   2.637
 60        0.871   1.770   0.000   2.641
 61        0.860   1.703   0.000   2.562
 62        0.867   1.775   0.000   2.643
 63        0.858   1.698   0.000   2.555
 64        0.865   1.778   0.000   2.643
 65        0.859   1.695   0.000   2.555
 66        0.866   1.773   0.000   2.639
 67        0.859   1.696   0.000   2.555
 68        0.865   1.783   0.000   2.648
 69        0.856   1.697   0.000   2.553
 70        0.865   1.779   0.000   2.644
 71        0.857   1.696   0.000   2.552
 72        0.865   1.776   0.000   2.641
 73        0.859   1.696   0.000   2.555
 74        0.865   1.783   0.000   2.648
 75        0.856   1.696   0.000   2.552
 76        0.865   1.777   0.000   2.642
 77        0.856   1.697   0.000   2.554
 78        0.865   1.779   0.000   2.644
 79        0.860   1.704   0.000   2.564
 80        0.867   1.775   0.000   2.643
 81        0.860   1.695   0.000   2.555
 82        0.866   1.773   0.000   2.639
 83        0.857   1.698   0.000   2.555
 84        0.865   1.779   0.000   2.644
 85        0.841   1.807   0.000   2.648
 86        1.569   3.605   0.000   5.174
 87        1.570   3.593   0.000   5.163
 88        1.569   3.582   0.000   5.151
 89        1.569   3.585   0.000   5.154
 90        1.568   3.586   0.000   5.155
 91        1.569   3.591   0.000   5.160
 92        1.569   3.584   0.000   5.154
 93        1.568   3.586   0.000   5.155
 94        1.569   3.591   0.000   5.160
 95        1.569   3.594   0.000   5.163
 96        1.569   3.599   0.000   5.168
 97        1.569   3.581   0.000   5.151
 98        1.569   3.585   0.000   5.154
 99        1.568   3.586   0.000   5.155
100        1.569   3.591   0.000   5.160
101        1.569   3.605   0.000   5.174
102        1.570   3.594   0.000   5.164
103        1.569   3.583   0.000   5.152
104        1.568   3.593   0.000   5.161
105        1.569   3.599   0.000   5.169
106        1.570   3.581   0.000   5.150
107        1.569   3.585   0.000   5.154
108        1.569   3.586   0.000   5.154
109        1.568   3.590   0.000   5.158
110        1.586   3.447   0.000   5.032
111        1.576   3.491   0.000   5.067
112        1.566   3.551   0.000   5.118
113        1.566   3.552   0.000   5.118
114        1.603   3.368   0.000   4.971
------------------------------------------------
tot      120.376 228.525  11.139 360.041
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.003  -0.003
  2        0.000   0.000   0.017   0.017
  3       -0.000  -0.000  -0.024  -0.024
  4        0.003   0.005   0.470   0.479
  5        0.003   0.005   0.433   0.441
  6       -0.000   0.001  -0.060  -0.059
  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       -0.000  -0.000   0.000  -0.000
 32        0.001   0.000   0.000   0.001
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.000   0.005   0.000   0.005
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.002
 43        0.000   0.005   0.000   0.005
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.001   0.000  -0.001
 47       -0.000  -0.001   0.000  -0.001
 48        0.000  -0.000   0.000  -0.000
 49        0.000   0.005   0.000   0.005
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54        0.000  -0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57        0.000  -0.000   0.000  -0.000
 58        0.000   0.005   0.000   0.005
 59       -0.000  -0.002   0.000  -0.002
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.004   0.000   0.004
 62        0.000   0.006   0.000   0.007
 63       -0.000  -0.001   0.000  -0.002
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.005   0.000  -0.005
 66       -0.000  -0.003   0.000  -0.003
 67        0.004   0.022   0.000   0.026
 68       -0.000  -0.002   0.000  -0.003
 69        0.000  -0.001   0.000  -0.001
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.006   0.000  -0.006
 72       -0.000  -0.001   0.000  -0.001
 73        0.004   0.023   0.000   0.026
 74       -0.000  -0.002   0.000  -0.002
 75       -0.000  -0.007   0.000  -0.008
 76       -0.000  -0.001   0.000  -0.001
 77        0.000  -0.001   0.000  -0.001
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.003   0.000   0.004
 80        0.000   0.006   0.000   0.006
 81       -0.000  -0.005   0.000  -0.005
 82       -0.000  -0.002   0.000  -0.002
 83       -0.000  -0.001   0.000  -0.002
 84       -0.000  -0.001   0.000  -0.001
 85        0.000  -0.000   0.000  -0.000
 86        0.000   0.003   0.000   0.003
 87       -0.000  -0.001   0.000  -0.001
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.005   0.000  -0.005
 90        0.000  -0.005   0.000  -0.005
 91        0.000   0.002   0.000   0.002
 92       -0.000  -0.004   0.000  -0.004
 93        0.000  -0.008   0.000  -0.008
 94        0.000   0.001   0.000   0.002
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.002   0.000  -0.002
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.006   0.000  -0.006
 99        0.000  -0.006   0.000  -0.005
100        0.000   0.002   0.000   0.003
101        0.000   0.003   0.000   0.003
102       -0.000  -0.001   0.000  -0.001
103        0.000   0.001   0.000   0.001
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.001   0.000   0.001
107       -0.000  -0.005   0.000  -0.005
108        0.000  -0.007   0.000  -0.007
109        0.000   0.002   0.000   0.002
110        0.000   0.001   0.000   0.001
111       -0.001  -0.010   0.000  -0.010
112       -0.000  -0.000   0.000  -0.001
113        0.001   0.003   0.000   0.004
114        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.001   0.833   0.846
 

 total amount of memory used by VASP on root node   230477. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      28780. kBytes
   fftplans  :      10182. kBytes
   grid      :      28439. kBytes
   one-center:        311. kBytes
   wavefun   :     132765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      225.944
                            User time (sec):      223.881
                          System time (sec):        2.063
                         Elapsed time (sec):      229.198
  
                   Maximum memory used (kb):      426448.
                   Average memory used (kb):           0.
  
                          Minor page faults:        90644
                          Major page faults:           10
                 Voluntary context switches:        11926
