 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.29  09:59:24
 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  0.528  0.237  0.750- 109 1.64  96 2.02  81 2.02 100 2.05  91 2.05
   2  0.238  0.518  0.751- 107 1.82  97 1.97  90 1.98  99 1.98  82 1.99 105 2.16
   3  0.265  0.267  0.751- 105 1.70 101 1.99  92 1.99  98 2.01  83 2.01
   4  0.527  0.734  0.250- 106 1.87 103 1.99  93 1.99  84 1.99  88 1.99
   5  0.736  0.526  0.250- 106 1.85  94 1.98  85 1.98 102 2.00  87 2.00
   6  0.761  0.762  0.251- 108 1.82  95 1.97  89 2.00  86 2.00 104 2.00 106 2.13
   7  0.618  0.324  0.562-  33 1.09
   8  0.052  0.621  0.563-  34 1.09
   9  0.323  0.050  0.562-  35 1.09
  10  0.377  0.676  0.063-  36 1.09
  11  0.946  0.378  0.063-  37 1.09
  12  0.677  0.946  0.061-  38 1.09
  13  0.675  0.376  0.440-  39 1.09
  14  0.378  0.942  0.440-  40 1.09
  15  0.945  0.676  0.441-  41 1.09
  16  0.319  0.624  0.941-  42 1.09
  17  0.623  0.053  0.939-  43 1.09
  18  0.053  0.323  0.941-  44 1.09
  19  0.374  0.676  0.437-  45 1.09
  20  0.946  0.376  0.438-  46 1.09
  21  0.676  0.948  0.439-  47 1.09
  22  0.617  0.322  0.940-  48 1.09
  23  0.049  0.625  0.936-  49 1.09
  24  0.324  0.049  0.939-  50 1.09
  25  0.317  0.623  0.558-  51 1.09
  26  0.622  0.054  0.562-  52 1.09
  27  0.055  0.320  0.560-  53 1.09
  28  0.675  0.373  0.061-  54 1.09
  29  0.379  0.941  0.060-  55 1.09
  30  0.943  0.680  0.059-  56 1.09
  31  0.187  0.710  0.719- 107 0.97
  32  0.909  0.805  0.221- 108 0.97
  33  0.565  0.400  0.533-   7 1.09  39 1.39  58 1.41
  34  0.029  0.568  0.535-   8 1.09  41 1.38  60 1.41
  35  0.400  0.027  0.535-   9 1.09  40 1.39  62 1.41
  36  0.428  0.598  0.036-  10 1.09  42 1.39  64 1.41
  37  0.970  0.431  0.035-  11 1.09  44 1.39  66 1.41
  38  0.600  0.969  0.034-  12 1.09  43 1.39  68 1.41
  39  0.596  0.429  0.466-  13 1.09  33 1.39  70 1.41
  40  0.431  0.967  0.467-  14 1.09  35 1.39  72 1.41
  41  0.970  0.598  0.467-  15 1.09  34 1.38  74 1.41
  42  0.396  0.570  0.969-  16 1.09  36 1.39  76 1.41
  43  0.570  0.028  0.966-  17 1.09  38 1.39  78 1.41
  44  0.029  0.401  0.967-  18 1.09  37 1.39  80 1.41
  45  0.426  0.599  0.464-  19 1.09  51 1.39  70 1.41
  46  0.970  0.429  0.466-  20 1.09  53 1.39  74 1.41
  47  0.599  0.971  0.466-  21 1.09  52 1.39  72 1.41
  48  0.565  0.398  0.968-  22 1.09  54 1.39  76 1.41
  49  0.027  0.572  0.965-  23 1.09  56 1.38  80 1.41
  50  0.401  0.026  0.966-  24 1.09  55 1.39  78 1.41
  51  0.395  0.570  0.532-  25 1.09  45 1.39  58 1.41
  52  0.569  0.029  0.534-  26 1.09  47 1.39  62 1.41
  53  0.030  0.398  0.533-  27 1.09  46 1.39  60 1.41
  54  0.597  0.427  0.035-  28 1.09  48 1.39  64 1.41
  55  0.431  0.966  0.033-  29 1.09  50 1.39  68 1.41
  56  0.968  0.602  0.033-  30 1.09  49 1.38  66 1.41
  57  0.433  0.439  0.639-  81 1.27  99 1.29  58 1.48
  58  0.464  0.471  0.567-  51 1.41  33 1.41  57 1.48
  59  0.124  0.436  0.640-  82 1.28 101 1.29  60 1.47
  60  0.060  0.468  0.569-  53 1.41  34 1.41  59 1.47
  61  0.438  0.124  0.640- 100 1.27  83 1.29  62 1.48
  62  0.469  0.058  0.569-  35 1.41  52 1.41  61 1.48
  63  0.563  0.560  0.139- 102 1.29  84 1.29  64 1.46
  64  0.528  0.527  0.070-  54 1.41  36 1.41  63 1.46
  65  0.875  0.566  0.140- 104 1.28  85 1.29  66 1.47
  66  0.939  0.532  0.069-  37 1.41  56 1.41  65 1.47
  67  0.565  0.873  0.139-  86 1.28 103 1.29  68 1.47
  68  0.531  0.938  0.068-  55 1.41  38 1.41  67 1.47
  69  0.561  0.561  0.361-  87 1.29  93 1.29  70 1.46
  70  0.527  0.528  0.431-  39 1.41  45 1.41  69 1.46
  71  0.565  0.874  0.361-  95 1.29  88 1.29  72 1.47
  72  0.530  0.939  0.432-  47 1.41  40 1.41  71 1.47
  73  0.874  0.564  0.361-  89 1.28  94 1.29  74 1.47
  74  0.940  0.529  0.432-  41 1.41  46 1.41  73 1.47
  75  0.433  0.437  0.862-  96 1.27  90 1.28  76 1.48
  76  0.465  0.469  0.934-  42 1.41  48 1.41  75 1.48
  77  0.438  0.124  0.861-  91 1.27  98 1.29  78 1.48
  78  0.470  0.058  0.931-  50 1.41  43 1.41  77 1.48
  79  0.123  0.438  0.861-  97 1.28  92 1.29  80 1.47
  80  0.058  0.471  0.931-  44 1.41  49 1.41  79 1.47
  81  0.498  0.347  0.667-  57 1.27   1 2.02
  82  0.149  0.503  0.669-  59 1.28   2 1.99
  83  0.344  0.153  0.670-  61 1.29   3 2.01
  84  0.500  0.653  0.169-  63 1.29   4 1.99
  85  0.843  0.503  0.169-  65 1.29   5 1.98
  86  0.656  0.850  0.169-  67 1.28   6 2.00
  87  0.655  0.497  0.332-  69 1.29   5 2.00
  88  0.504  0.840  0.332-  71 1.29   4 1.99
  89  0.849  0.656  0.333-  73 1.28   6 2.00
  90  0.341  0.504  0.833-  75 1.28   2 1.98
  91  0.505  0.149  0.833-  77 1.27   1 2.05
  92  0.155  0.344  0.832-  79 1.29   3 1.99
  93  0.498  0.654  0.332-  69 1.29   4 1.99
  94  0.843  0.502  0.332-  73 1.29   5 1.98
  95  0.656  0.851  0.331-  71 1.29   6 1.97
  96  0.499  0.347  0.834-  75 1.27   1 2.02
  97  0.147  0.505  0.830-  79 1.28   2 1.97
  98  0.344  0.154  0.831-  77 1.29   3 2.01
  99  0.341  0.506  0.669-  57 1.29   2 1.98
 100  0.504  0.150  0.668-  61 1.27   1 2.05
 101  0.155  0.343  0.669-  59 1.29   3 1.99
 102  0.657  0.496  0.168-  63 1.29   5 2.00
 103  0.503  0.841  0.168-  67 1.29   4 1.99
 104  0.851  0.657  0.170-  65 1.28   6 2.00
 105  0.324  0.344  0.750-   3 1.70   2 2.16
 106  0.677  0.674  0.250-   5 1.85   4 1.87   6 2.13
 107  0.168  0.664  0.748-  31 0.97   2 1.82
 108  0.842  0.827  0.248-  32 0.97   6 1.82
 109  0.660  0.175  0.750-   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=    288
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20736
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  26  48  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 =     464.0000    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 =  0.87E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.32       191.10
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.870463  1.644936 10.309207  0.757705
  Thomas-Fermi vector in A             =   1.989431
 
 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           56
 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) 
   0.52819566  0.23729763  0.75014181
   0.23821542  0.51817218  0.75077729
   0.26502074  0.26709341  0.75061193
   0.52710298  0.73403709  0.25016068
   0.73628840  0.52596810  0.25013312
   0.76117294  0.76168843  0.25144345
   0.61752888  0.32420577  0.56200698
   0.05247585  0.62110819  0.56320369
   0.32288665  0.04974011  0.56204746
   0.37659797  0.67607979  0.06261593
   0.94627175  0.37839408  0.06331573
   0.67728324  0.94638868  0.06124841
   0.67473664  0.37565554  0.44006012
   0.37792959  0.94197428  0.44025089
   0.94530643  0.67612852  0.44089558
   0.31910510  0.62375791  0.94134466
   0.62293122  0.05266946  0.93854383
   0.05349144  0.32329360  0.94112603
   0.37371264  0.67568143  0.43654947
   0.94621527  0.37594061  0.43792434
   0.67626948  0.94813446  0.43894649
   0.61708030  0.32172439  0.93972933
   0.04931409  0.62507455  0.93603759
   0.32370438  0.04894400  0.93851065
   0.31666651  0.62343150  0.55795045
   0.62190040  0.05387747  0.56171964
   0.05475321  0.32040381  0.55958429
   0.67483633  0.37330020  0.06129554
   0.37890270  0.94062278  0.06010975
   0.94321826  0.67961433  0.05864814
   0.18744670  0.71008735  0.71901345
   0.90895123  0.80548760  0.22059036
   0.56493011  0.40037617  0.53339672
   0.02903087  0.56814985  0.53500157
   0.40013081  0.02680563  0.53471277
   0.42794102  0.59831148  0.03566274
   0.96985785  0.43140597  0.03527569
   0.60017544  0.96922179  0.03384151
   0.59627767  0.42887339  0.46597981
   0.43050143  0.96738317  0.46698156
   0.96994503  0.59848413  0.46734306
   0.39630504  0.56952971  0.96851736
   0.57011037  0.02810106  0.96602509
   0.02881625  0.40103365  0.96739547
   0.42592815  0.59862374  0.46414248
   0.97042662  0.42868808  0.46556888
   0.59916337  0.97075177  0.46634646
   0.56515931  0.39846511  0.96786337
   0.02666380  0.57168068  0.96461448
   0.40098883  0.02586104  0.96575616
   0.39466102  0.56987381  0.53151176
   0.56910045  0.02933033  0.53426789
   0.03014958  0.39805590  0.53313546
   0.59680956  0.42706447  0.03504555
   0.43143418  0.96612473  0.03336195
   0.96833144  0.60162719  0.03265476
   0.43257612  0.43864013  0.63897710
   0.46393026  0.47061704  0.56675199
   0.12433456  0.43618359  0.63969799
   0.05976635  0.46763798  0.56872110
   0.43781162  0.12390466  0.64033777
   0.46913355  0.05831146  0.56905662
   0.56277630  0.55959902  0.13916550
   0.52830688  0.52725179  0.06969850
   0.87510984  0.56561363  0.14002215
   0.93931414  0.53188008  0.06899175
   0.56522183  0.87308808  0.13947673
   0.53111250  0.93769033  0.06833158
   0.56129075  0.56063991  0.36102608
   0.52698097  0.52829799  0.43062873
   0.56464270  0.87404495  0.36113966
   0.53022764  0.93903599  0.43190721
   0.87414170  0.56402432  0.36149931
   0.93981661  0.52915894  0.43186245
   0.43282582  0.43734460  0.86218752
   0.46471324  0.46934775  0.93416306
   0.43823830  0.12379383  0.86051383
   0.46996647  0.05750010  0.93148710
   0.12263682  0.43848420  0.86053665
   0.05784341  0.47082792  0.93122448
   0.49810524  0.34715833  0.66683391
   0.14944231  0.50273090  0.66860553
   0.34431947  0.15313389  0.67036192
   0.49987152  0.65311096  0.16857487
   0.84321234  0.50340818  0.16935698
   0.65647310  0.84985722  0.16911282
   0.65523027  0.49735959  0.33196887
   0.50386453  0.84028770  0.33220033
   0.84855578  0.65616146  0.33321776
   0.34059132  0.50417271  0.83311284
   0.50466288  0.14928743  0.83286819
   0.15473307  0.34420608  0.83204847
   0.49819729  0.65415457  0.33163776
   0.84265556  0.50183519  0.33162901
   0.65624756  0.85071721  0.33131736
   0.49898977  0.34652926  0.83354083
   0.14733751  0.50503832  0.83031641
   0.34428129  0.15374330  0.83113683
   0.34118622  0.50604155  0.66927219
   0.50425883  0.14953780  0.66767228
   0.15469518  0.34269353  0.66926438
   0.65671417  0.49613337  0.16815978
   0.50323761  0.84058672  0.16845951
   0.85095470  0.65679720  0.16961898
   0.32448393  0.34436491  0.74988685
   0.67726572  0.67392557  0.24967376
   0.16826534  0.66448151  0.74829084
   0.84231561  0.82713046  0.24849984
   0.66038563  0.17532892  0.74978411
 
 position of ions in cartesian coordinates  (Angst):
   9.25739167  2.95524985 13.02545904
   7.13174773  6.45074027 13.03649348
   5.71213690  3.32606017 13.03362221
  12.80178304  9.13579683  4.34378887
  14.29603988  6.54637455  4.34331031
  16.34373945  9.47992178  4.36606297
  11.15503954  4.03630236  9.75868661
   5.21535433  7.73126134  9.77946639
   4.97601205  0.62057252  9.75938951
  10.23362453  8.41399802  1.08726273
  16.23371185  4.70929618  1.09941402
  16.46911254 11.77799309  1.06351707
  12.34006148  4.67625798  7.64120199
  12.16610132 11.72410507  7.64451445
  18.36195774  8.41565176  7.65570885
   9.04748906  7.76528407 16.34550440
   9.28743526  0.65807064 16.29687080
   3.09645548  4.02599996 16.34170813
  10.19410659  8.41007567  7.58024306
  16.21985553  4.67979975  7.60411630
  16.47176648 11.80076496  7.62186493
  11.13541998  4.00646723 16.31745582
   5.20320881  7.78165497 16.25335247
   4.98656366  0.61170721 16.29629466
   9.00564231  7.76016047  9.68824906
   9.27679273  0.67206115  9.75369737
   3.08908436  3.98898018  9.71661910
  12.31996191  4.64589719  1.06433542
  12.16566747 11.70623324  1.04374545
  18.35249817  8.45797443  1.01836605
   7.78394369  8.83903999 12.48494628
  18.76864793 10.02491786  3.83032999
  10.95020236  4.98416500  9.26189827
   4.49993719  7.07211581  9.28976485
   5.91438044  0.33507691  9.28475013
  10.40837675  7.44609544  0.61924758
  16.95084394  5.36895247  0.61252692
  15.53129738 12.06207573  0.58762381
  11.60172790  5.33862686  8.09127135
  13.09976823 12.04039314  8.10866575
  18.15680647  7.44943918  8.11494272
   9.76123231  7.09048839 16.81733108
   8.35690591  0.35239259 16.77405533
   3.30241304  4.99354888 16.79785057
  10.38708693  7.45116773  8.05936798
  16.94469866  5.33631954  8.08413590
  15.53309400 12.08231370  8.09763786
  10.94504976  4.96158468 16.80597516
   4.49670814  7.11724650 16.74956144
   5.92510637  0.32451471 16.76938568
   9.73489551  7.09356089  9.22916778
   8.34604523  0.36649553  9.27702517
   3.29479036  4.95528856  9.25736174
  11.59108908  5.31492181  0.60853080
  13.09877434 12.02353133  0.57929680
  18.15102628  7.48735116  0.56701714
   9.33565429  5.46065301 11.09519550
  10.01219588  5.85840619  9.84107894
   4.91513598  5.43008337 11.10771308
   4.21779627  5.82133726  9.87527054
   7.15096957  1.54376838 11.11882222
   7.12660718  0.72726254  9.88109660
  12.05769487  6.96460479  2.41646906
  11.33227016  6.56185065  1.21024451
  16.56222506  7.03945902  2.43134402
  17.23627461  6.61944783  1.19797243
  14.34316698 10.86598244  2.42187333
  14.31886521 11.66976157  1.18650924
  12.04665085  6.97817283  6.26885531
  11.32523886  6.57586986  7.47743539
  14.34446459 10.87850432  6.27082735
  14.32031591 11.68751495  7.49963479
  16.53968499  7.02029326  6.27707240
  17.22833758  6.58658775  7.49885760
   9.33263983  5.44514809 14.97102028
  10.01874376  5.84362702 16.22080320
   7.15895104  1.54299861 14.94195836
   7.13709525  0.71816849 16.17433779
   4.91009221  5.45932584 14.94235448
   4.21764619  5.86203963 16.16977763
   9.61525766  4.32223754 11.57890096
   5.75186763  6.25834573 11.60966350
   6.02573947  1.90760984 11.64016137
  11.83084934  8.12844394  2.92713333
  15.66038909  6.26539233  2.94071386
  15.48017782 10.57695605  2.93647431
  12.93383046  6.19056782  5.76430589
  13.23361955 10.45831462  5.76832506
  16.83532577  8.16686319  5.78599163
   8.49457584  6.27674453 14.46616766
   8.29043476  1.86019045 14.46191951
   4.69138253  4.28595418 14.44768582
  11.81641347  8.14188315  5.75855660
  15.64312061  6.24626569  5.75840456
  15.48510614 10.58810771  5.75299320
   9.62540706  4.31487028 14.47359915
   5.74033784  6.28750933 14.41761047
   6.03152775  1.91563898 14.43185617
   8.51449371  6.29954867 11.62123926
   8.28444816  1.86284899 11.59345849
   4.67799949  4.26667974 11.62110376
  12.94422751  6.17485394  2.91992568
  13.22481649 10.46158265  2.92513025
  16.87216258  8.17432210  2.94526325
   7.11622606  4.28770331 13.02103181
  14.51514636  8.38770666  4.33533408
   7.18291165  8.27155556 12.99331873
  17.97254551 10.29434089  4.31495005
  10.70070250  2.18404716 13.01924794
 


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


 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   227210. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      28222. kBytes
   fftplans  :      10182. kBytes
   grid      :      28439. kBytes
   one-center:        311. kBytes
   wavefun   :     130056. kBytes
 
     INWAV:  cpu time   10.5623: real time   11.2602
 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    0.0051: real time    0.0051


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


    POTLOK:  cpu time    0.4941: real time    0.4974
    SETDIJ:  cpu time    0.0259: real time    0.0287
    TRIAL :  cpu time   17.3401: real time   17.4035
    CORREC:  cpu time    5.0372: real time    5.0468
    CHARGE:  cpu time    1.2243: real time    1.2264
    --------------------------------------------
      LOOP:  cpu time   24.1538: real time   24.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8043996E+03  (-0.9984252E-07)
 number of electron     463.9999999 magnetization       1.0000000
 augmentation part       45.3825229 magnetization       0.4149744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.38967711
  Ewald energy   TEWEN  =     21824.05960973
  -Hartree energ DENC   =    -47735.76768556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1920.93295307
  PAW double counting   =     45378.56408723   -45337.16394873
  entropy T*S    EENTRO =        -0.00073347
  eigenvalues    EBANDS =     -6643.11319708
  atomic energy  EATOM  =     29454.69965497
  ---------------------------------------------------
  free energy    TOTEN  =      -804.39958271 eV

  energy without entropy =     -804.39884924  energy(sigma->0) =     -804.39921597


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




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


    POTLOK:  cpu time    0.4936: real time    0.4947
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   17.1659: real time   17.2210
    CORREC:  cpu time    4.8408: real time    4.9602
    CHARGE:  cpu time    1.2529: real time    1.2734
    --------------------------------------------
      LOOP:  cpu time   23.7786: real time   23.9753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082917E-06  (-0.9244992E-07)
 number of electron     463.9999999 magnetization       1.0000000
 augmentation part       45.3825322 magnetization       0.4149734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.38967711
  Ewald energy   TEWEN  =     21824.05960973
  -Hartree energ DENC   =    -47735.76795871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1920.93297116
  PAW double counting   =     45378.56013688   -45337.15998449
  entropy T*S    EENTRO =        -0.00073365
  eigenvalues    EBANDS =     -6643.11295600
  atomic energy  EATOM  =     29454.69965497
  ---------------------------------------------------
  free energy    TOTEN  =      -804.39958282 eV

  energy without entropy =     -804.39884917  energy(sigma->0) =     -804.39921600


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


  average scaling for gradient   0.9569


 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 -83.1481       2 -84.5142       3 -84.2167       4 -84.1640       5 -84.2191
       6 -84.5303       7 -39.9507       8 -40.0359       9 -40.1211      10 -40.1588
      11 -40.1484      12 -40.0604      13 -40.1364      14 -40.1779      15 -40.0568
      16 -40.0561      17 -39.9347      18 -40.1133      19 -40.1907      20 -40.1444
      21 -40.0497      22 -39.9350      23 -40.0466      24 -40.1109      25 -40.1772
      26 -39.9280      27 -40.1059      28 -40.1256      29 -40.1635      30 -40.1568
      31 -42.4337      32 -42.5674      33 -56.9043      34 -56.9144      35 -56.9793
      36 -56.9843      37 -56.9837      38 -56.9320      39 -56.9837      40 -57.0063
      41 -56.9247      42 -56.9354      43 -56.8865      44 -56.9712      45 -57.0157
      46 -56.9778      47 -56.9331      48 -56.8818      49 -56.9412      50 -56.9714
      51 -56.9947      52 -56.8836      53 -56.9625      54 -56.9672      55 -56.9937
      56 -56.9706      57 -59.7740      58 -57.2175      59 -59.8293      60 -57.2461
      61 -59.7865      62 -57.2240      63 -59.9619      64 -57.3130      65 -59.9029
      66 -57.2853      67 -59.9446      68 -57.3001      69 -59.9548      70 -57.3307
      71 -59.9816      72 -57.3180      73 -59.9008      74 -57.2691      75 -59.7382
      76 -57.1846      77 -59.7923      78 -57.2228      79 -59.8615      80 -57.2671
      81 -78.4502      82 -78.7470      83 -78.6419      84 -78.9535      85 -78.9099
      86 -78.8601      87 -78.9331      88 -78.9510      89 -78.8360      90 -78.6245
      91 -78.4505      92 -78.8129      93 -78.9515      94 -78.9119      95 -78.9777
      96 -78.4215      97 -78.8640      98 -78.6485      99 -78.6774     100 -78.4451
     101 -78.7853     102 -78.9421     103 -78.9157     104 -78.8549     105 -78.0811
     106 -78.8240     107 -77.9054     108 -78.0422     109 -76.3720
 
 
 
 E-fermi :  -1.7648     XC(G=0):  -4.1411     alpha+bet : -3.0407


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3700      1.00000
      2     -60.3618      1.00000
      3     -60.3558      1.00000
      4     -60.3241      1.00000
      5     -60.1245      1.00000
      6     -59.0892      1.00000
      7     -36.9716      1.00000
      8     -36.7791      1.00000
      9     -36.7592      1.00000
     10     -36.7488      1.00000
     11     -36.6900      1.00000
     12     -36.6212      1.00000
     13     -36.6085      1.00000
     14     -36.5816      1.00000
     15     -36.5787      1.00000
     16     -36.5604      1.00000
     17     -36.5466      1.00000
     18     -36.5269      1.00000
     19     -36.4882      1.00000
     20     -36.3572      1.00000
     21     -36.3098      1.00000
     22     -35.4804      1.00000
     23     -35.4550      1.00000
     24     -35.4222      1.00000
     25     -25.3745      1.00000
     26     -25.2469      1.00000
     27     -25.2393      1.00000
     28     -25.1859      1.00000
     29     -25.1815      1.00000
     30     -25.1646      1.00000
     31     -25.1148      1.00000
     32     -25.0597      1.00000
     33     -24.9970      1.00000
     34     -24.9594      1.00000
     35     -24.9124      1.00000
     36     -24.8924      1.00000
     37     -23.0266      1.00000
     38     -23.0002      1.00000
     39     -22.9123      1.00000
     40     -22.9001      1.00000
     41     -22.8763      1.00000
     42     -22.8500      1.00000
     43     -22.8255      1.00000
     44     -22.7914      1.00000
     45     -22.7713      1.00000
     46     -22.6769      1.00000
     47     -22.6436      1.00000
     48     -22.6333      1.00000
     49     -21.7365      1.00000
     50     -21.5746      1.00000
     51     -21.3065      1.00000
     52     -20.2998      1.00000
     53     -19.5414      1.00000
     54     -19.5208      1.00000
     55     -19.5125      1.00000
     56     -19.5026      1.00000
     57     -19.4986      1.00000
     58     -19.4925      1.00000
     59     -18.0720      1.00000
     60     -17.2948      1.00000
     61     -17.2669      1.00000
     62     -17.2526      1.00000
     63     -17.2380      1.00000
     64     -17.2303      1.00000
     65     -17.2086      1.00000
     66     -16.6438      1.00000
     67     -16.6295      1.00000
     68     -16.6112      1.00000
     69     -16.6081      1.00000
     70     -16.5930      1.00000
     71     -16.5894      1.00000
     72     -14.7379      1.00000
     73     -14.6192      1.00000
     74     -14.6024      1.00000
     75     -14.5689      1.00000
     76     -14.5528      1.00000
     77     -14.5049      1.00000
     78     -13.1163      1.00000
     79     -13.0993      1.00000
     80     -13.0821      1.00000
     81     -13.0760      1.00000
     82     -13.0606      1.00000
     83     -13.0563      1.00000
     84     -12.8376      1.00000
     85     -12.5332      1.00000
     86     -12.4734      1.00000
     87     -12.4676      1.00000
     88     -12.4392      1.00000
     89     -12.3763      1.00000
     90     -11.9207      1.00000
     91     -11.7729      1.00000
     92     -11.7481      1.00000
     93     -11.7296      1.00000
     94     -11.7161      1.00000
     95     -11.6890      1.00000
     96     -11.1411      1.00000
     97     -11.0160      1.00000
     98     -10.9963      1.00000
     99     -10.9697      1.00000
    100     -10.9300      1.00000
    101     -10.8826      1.00000
    102     -10.8487      1.00000
    103     -10.8047      1.00000
    104     -10.6838      1.00000
    105     -10.4982      1.00000
    106     -10.4819      1.00000
    107     -10.4220      1.00000
    108     -10.3411      1.00000
    109     -10.3118      1.00000
    110     -10.2620      1.00000
    111     -10.2036      1.00000
    112     -10.1394      1.00000
    113     -10.0682      1.00000
    114     -10.0287      1.00000
    115      -9.9766      1.00000
    116      -9.9595      1.00000
    117      -9.9048      1.00000
    118      -9.8807      1.00000
    119      -9.7595      1.00000
    120      -9.6082      1.00000
    121      -9.5931      1.00000
    122      -9.4206      1.00000
    123      -9.3822      1.00000
    124      -9.3090      1.00000
    125      -9.2907      1.00000
    126      -9.2415      1.00000
    127      -9.0789      1.00000
    128      -9.0543      1.00000
    129      -9.0203      1.00000
    130      -9.0145      1.00000
    131      -8.9457      1.00000
    132      -8.9184      1.00000
    133      -8.9063      1.00000
    134      -8.8888      1.00000
    135      -8.8802      1.00000
    136      -8.8730      1.00000
    137      -8.8636      1.00000
    138      -8.8313      1.00000
    139      -8.8119      1.00000
    140      -8.8015      1.00000
    141      -8.7899      1.00000
    142      -8.7752      1.00000
    143      -8.7618      1.00000
    144      -8.7294      1.00000
    145      -8.6833      1.00000
    146      -8.3599      1.00000
    147      -8.3499      1.00000
    148      -8.3266      1.00000
    149      -8.3243      1.00000
    150      -8.2989      1.00000
    151      -8.2935      1.00000
    152      -8.0989      1.00000
    153      -8.0529      1.00000
    154      -7.7522      1.00000
    155      -7.6067      1.00000
    156      -7.5286      1.00000
    157      -7.4831      1.00000
    158      -7.4813      1.00000
    159      -7.4687      1.00000
    160      -7.2020      1.00000
    161      -7.1865      1.00000
    162      -7.1135      1.00000
    163      -7.1052      1.00000
    164      -7.0215      1.00000
    165      -6.9920      1.00000
    166      -6.9772      1.00000
    167      -6.7992      1.00000
    168      -6.7482      1.00000
    169      -6.5696      1.00000
    170      -6.5553      1.00000
    171      -6.4602      1.00000
    172      -6.3847      1.00000
    173      -6.2980      1.00000
    174      -6.2905      1.00000
    175      -6.2734      1.00000
    176      -6.2605      1.00000
    177      -6.2448      1.00000
    178      -6.2252      1.00000
    179      -6.2202      1.00000
    180      -6.1743      1.00000
    181      -6.1641      1.00000
    182      -6.1569      1.00000
    183      -6.0843      1.00000
    184      -6.0504      1.00000
    185      -5.9825      1.00000
    186      -5.9604      1.00000
    187      -5.9392      1.00000
    188      -5.8536      1.00000
    189      -5.8318      1.00000
    190      -5.7971      1.00000
    191      -5.7736      1.00000
    192      -5.6658      1.00000
    193      -5.6156      1.00000
    194      -5.5909      1.00000
    195      -5.5528      1.00000
    196      -5.4829      1.00000
    197      -5.4553      1.00000
    198      -5.4330      1.00000
    199      -5.4023      1.00000
    200      -5.3842      1.00000
    201      -5.3494      1.00000
    202      -5.2843      1.00000
    203      -5.2437      1.00000
    204      -5.2245      1.00000
    205      -5.1626      1.00000
    206      -5.0914      1.00000
    207      -5.0566      1.00000
    208      -5.0342      1.00000
    209      -5.0171      1.00000
    210      -4.9727      1.00000
    211      -4.9259      1.00000
    212      -4.8673      1.00000
    213      -4.8545      1.00000
    214      -4.8478      1.00000
    215      -4.7634      1.00000
    216      -4.6436      1.00000
    217      -4.6294      1.00000
    218      -4.6005      1.00000
    219      -4.5882      1.00000
    220      -4.5552      1.00000
    221      -4.5457      1.00000
    222      -4.5341      1.00000
    223      -4.5193      1.00000
    224      -4.4989      1.00000
    225      -4.4931      1.00000
    226      -4.4816      1.00000
    227      -4.4529      1.00000
    228      -4.3520      1.00000
    229      -3.9927      1.00000
    230      -3.9293      1.00000
    231      -2.2372      1.00000
    232      -2.0139      1.00000
    233      -1.5361      0.00000
    234      -1.3709      0.00000
    235      -1.2908      0.00000
    236      -1.2066      0.00000
    237      -1.0956      0.00000
    238      -0.9641      0.00000
    239      -0.9335      0.00000
    240      -0.8309      0.00000
    241      -0.7553      0.00000
    242      -0.7349      0.00000
    243      -0.7132      0.00000
    244      -0.6275      0.00000
    245      -0.5764      0.00000
    246      -0.4594      0.00000
    247      -0.3378      0.00000
    248      -0.2933      0.00000
    249      -0.2094      0.00000
    250      -0.1575      0.00000
    251       0.0670      0.00000
    252       0.0728      0.00000
    253       0.1852      0.00000
    254       0.6479      0.00000
    255       0.6629      0.00000
    256       0.6714      0.00000
    257       0.6805      0.00000
    258       0.7124      0.00000
    259       0.7590      0.00000
    260       0.7677      0.00000
    261       0.7942      0.00000
    262       0.9528      0.00000
    263       1.0092      0.00000
    264       1.0910      0.00000
    265       1.1372      0.00000
    266       1.1740      0.00000
    267       1.2569      0.00000
    268       1.4409      0.00000
    269       1.5126      0.00000
    270       1.5722      0.00000
    271       1.5811      0.00000
    272       1.6726      0.00000
    273       1.7314      0.00000
    274       1.7719      0.00000
    275       1.9373      0.00000
    276       2.0045      0.00000
    277       2.0664      0.00000
    278       2.1088      0.00000
    279       2.1727      0.00000
    280       2.2184      0.00000
    281       2.2914      0.00000
    282       2.3220      0.00000
    283       2.3348      0.00000
    284       2.3759      0.00000
    285       2.4348      0.00000
    286       2.5220      0.00000
    287       2.6042      0.00000
    288       2.6823      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.3700      1.00000
      2     -60.3618      1.00000
      3     -60.3558      1.00000
      4     -60.3241      1.00000
      5     -60.1245      1.00000
      6     -59.0892      1.00000
      7     -36.9716      1.00000
      8     -36.7791      1.00000
      9     -36.7592      1.00000
     10     -36.7488      1.00000
     11     -36.6900      1.00000
     12     -36.6212      1.00000
     13     -36.6085      1.00000
     14     -36.5816      1.00000
     15     -36.5787      1.00000
     16     -36.5604      1.00000
     17     -36.5466      1.00000
     18     -36.5269      1.00000
     19     -36.4882      1.00000
     20     -36.3572      1.00000
     21     -36.3098      1.00000
     22     -35.4804      1.00000
     23     -35.4550      1.00000
     24     -35.4222      1.00000
     25     -25.3745      1.00000
     26     -25.2469      1.00000
     27     -25.2393      1.00000
     28     -25.1860      1.00000
     29     -25.1814      1.00000
     30     -25.1646      1.00000
     31     -25.1148      1.00000
     32     -25.0596      1.00000
     33     -24.9970      1.00000
     34     -24.9594      1.00000
     35     -24.9124      1.00000
     36     -24.8924      1.00000
     37     -23.0266      1.00000
     38     -23.0002      1.00000
     39     -22.9123      1.00000
     40     -22.9001      1.00000
     41     -22.8763      1.00000
     42     -22.8500      1.00000
     43     -22.8255      1.00000
     44     -22.7914      1.00000
     45     -22.7713      1.00000
     46     -22.6768      1.00000
     47     -22.6436      1.00000
     48     -22.6332      1.00000
     49     -21.7365      1.00000
     50     -21.5746      1.00000
     51     -21.3065      1.00000
     52     -20.2998      1.00000
     53     -19.5413      1.00000
     54     -19.5207      1.00000
     55     -19.5123      1.00000
     56     -19.5026      1.00000
     57     -19.4988      1.00000
     58     -19.4926      1.00000
     59     -18.0720      1.00000
     60     -17.2830      1.00000
     61     -17.2768      1.00000
     62     -17.2479      1.00000
     63     -17.2433      1.00000
     64     -17.2309      1.00000
     65     -17.2094      1.00000
     66     -16.6437      1.00000
     67     -16.6295      1.00000
     68     -16.6112      1.00000
     69     -16.6081      1.00000
     70     -16.5931      1.00000
     71     -16.5894      1.00000
     72     -14.6844      1.00000
     73     -14.6622      1.00000
     74     -14.6036      1.00000
     75     -14.5758      1.00000
     76     -14.5550      1.00000
     77     -14.5102      1.00000
     78     -13.1142      1.00000
     79     -13.1030      1.00000
     80     -13.0817      1.00000
     81     -13.0766      1.00000
     82     -13.0671      1.00000
     83     -13.0599      1.00000
     84     -12.6974      1.00000
     85     -12.6448      1.00000
     86     -12.5218      1.00000
     87     -12.4479      1.00000
     88     -12.4282      1.00000
     89     -12.4013      1.00000
     90     -11.8336      1.00000
     91     -11.7952      1.00000
     92     -11.7672      1.00000
     93     -11.7393      1.00000
     94     -11.7164      1.00000
     95     -11.6950      1.00000
     96     -11.1358      1.00000
     97     -11.0560      1.00000
     98     -11.0485      1.00000
     99     -10.9838      1.00000
    100     -10.9248      1.00000
    101     -10.8196      1.00000
    102     -10.7610      1.00000
    103     -10.7059      1.00000
    104     -10.6785      1.00000
    105     -10.6052      1.00000
    106     -10.5735      1.00000
    107     -10.4585      1.00000
    108     -10.4400      1.00000
    109     -10.2271      1.00000
    110     -10.1568      1.00000
    111     -10.1206      1.00000
    112     -10.1112      1.00000
    113     -10.0865      1.00000
    114     -10.0444      1.00000
    115     -10.0258      1.00000
    116      -9.9667      1.00000
    117      -9.9068      1.00000
    118      -9.8813      1.00000
    119      -9.8038      1.00000
    120      -9.6100      1.00000
    121      -9.5944      1.00000
    122      -9.4231      1.00000
    123      -9.3906      1.00000
    124      -9.3004      1.00000
    125      -9.2842      1.00000
    126      -9.2249      1.00000
    127      -9.1037      1.00000
    128      -9.0763      1.00000
    129      -9.0206      1.00000
    130      -9.0065      1.00000
    131      -8.9132      1.00000
    132      -8.9011      1.00000
    133      -8.8902      1.00000
    134      -8.8671      1.00000
    135      -8.8635      1.00000
    136      -8.8592      1.00000
    137      -8.8493      1.00000
    138      -8.8438      1.00000
    139      -8.8317      1.00000
    140      -8.8200      1.00000
    141      -8.7983      1.00000
    142      -8.7866      1.00000
    143      -8.7796      1.00000
    144      -8.7420      1.00000
    145      -8.6841      1.00000
    146      -8.3584      1.00000
    147      -8.3480      1.00000
    148      -8.3262      1.00000
    149      -8.3251      1.00000
    150      -8.3015      1.00000
    151      -8.2951      1.00000
    152      -8.1002      1.00000
    153      -8.0466      1.00000
    154      -7.7608      1.00000
    155      -7.5816      1.00000
    156      -7.5483      1.00000
    157      -7.5198      1.00000
    158      -7.4633      1.00000
    159      -7.4543      1.00000
    160      -7.1616      1.00000
    161      -7.1409      1.00000
    162      -7.1323      1.00000
    163      -7.1091      1.00000
    164      -7.0632      1.00000
    165      -7.0030      1.00000
    166      -6.9798      1.00000
    167      -6.8290      1.00000
    168      -6.7295      1.00000
    169      -6.5646      1.00000
    170      -6.5557      1.00000
    171      -6.4504      1.00000
    172      -6.3858      1.00000
    173      -6.2972      1.00000
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    184      -6.0461      1.00000
    185      -5.9825      1.00000
    186      -5.9637      1.00000
    187      -5.9373      1.00000
    188      -5.8502      1.00000
    189      -5.8356      1.00000
    190      -5.7967      1.00000
    191      -5.7770      1.00000
    192      -5.6649      1.00000
    193      -5.6135      1.00000
    194      -5.5918      1.00000
    195      -5.5523      1.00000
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    266       1.2511      0.00000
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    268       1.4162      0.00000
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    270       1.5464      0.00000
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    285       2.5567      0.00000
    286       2.6793      0.00000
    287       2.7856      0.00000
    288       2.8334      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -60.3618      1.00000
      3     -60.3558      1.00000
      4     -60.3241      1.00000
      5     -60.1245      1.00000
      6     -59.0892      1.00000
      7     -36.9716      1.00000
      8     -36.7791      1.00000
      9     -36.7592      1.00000
     10     -36.7488      1.00000
     11     -36.6900      1.00000
     12     -36.6212      1.00000
     13     -36.6085      1.00000
     14     -36.5816      1.00000
     15     -36.5787      1.00000
     16     -36.5604      1.00000
     17     -36.5466      1.00000
     18     -36.5269      1.00000
     19     -36.4882      1.00000
     20     -36.3572      1.00000
     21     -36.3098      1.00000
     22     -35.4804      1.00000
     23     -35.4550      1.00000
     24     -35.4222      1.00000
     25     -25.3745      1.00000
     26     -25.2469      1.00000
     27     -25.2393      1.00000
     28     -25.1859      1.00000
     29     -25.1815      1.00000
     30     -25.1646      1.00000
     31     -25.1148      1.00000
     32     -25.0597      1.00000
     33     -24.9970      1.00000
     34     -24.9594      1.00000
     35     -24.9124      1.00000
     36     -24.8924      1.00000
     37     -23.0266      1.00000
     38     -23.0002      1.00000
     39     -22.9123      1.00000
     40     -22.9002      1.00000
     41     -22.8763      1.00000
     42     -22.8500      1.00000
     43     -22.8255      1.00000
     44     -22.7914      1.00000
     45     -22.7713      1.00000
     46     -22.6769      1.00000
     47     -22.6436      1.00000
     48     -22.6332      1.00000
     49     -21.7365      1.00000
     50     -21.5746      1.00000
     51     -21.3065      1.00000
     52     -20.2998      1.00000
     53     -19.5414      1.00000
     54     -19.5206      1.00000
     55     -19.5124      1.00000
     56     -19.5025      1.00000
     57     -19.4990      1.00000
     58     -19.4926      1.00000
     59     -18.0720      1.00000
     60     -17.2911      1.00000
     61     -17.2668      1.00000
     62     -17.2514      1.00000
     63     -17.2380      1.00000
     64     -17.2342      1.00000
     65     -17.2098      1.00000
     66     -16.6438      1.00000
     67     -16.6295      1.00000
     68     -16.6112      1.00000
     69     -16.6080      1.00000
     70     -16.5932      1.00000
     71     -16.5895      1.00000
     72     -14.7149      1.00000
     73     -14.6161      1.00000
     74     -14.6044      1.00000
     75     -14.5866      1.00000
     76     -14.5553      1.00000
     77     -14.5131      1.00000
     78     -13.1192      1.00000
     79     -13.0933      1.00000
     80     -13.0818      1.00000
     81     -13.0777      1.00000
     82     -13.0671      1.00000
     83     -13.0603      1.00000
     84     -12.7583      1.00000
     85     -12.5670      1.00000
     86     -12.5323      1.00000
     87     -12.4568      1.00000
     88     -12.4231      1.00000
     89     -12.4019      1.00000
     90     -11.8601      1.00000
     91     -11.7736      1.00000
     92     -11.7605      1.00000
     93     -11.7508      1.00000
     94     -11.7098      1.00000
     95     -11.6981      1.00000
     96     -11.1186      1.00000
     97     -11.0804      1.00000
     98     -11.0518      1.00000
     99     -10.9640      1.00000
    100     -10.9403      1.00000
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    104     -10.6836      1.00000
    105     -10.5589      1.00000
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    113     -10.0575      1.00000
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    231      -2.1465      1.00000
    232      -2.0226      1.00000
    233      -1.7560      0.03495
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    256       0.6934      0.00000
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    264       1.0627      0.00000
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    268       1.3944      0.00000
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    285       2.6307      0.00000
    286       2.6991      0.00000
    287       2.7395      0.00000
    288       2.8212      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.3700      1.00000
      2     -60.3618      1.00000
      3     -60.3558      1.00000
      4     -60.3241      1.00000
      5     -60.1245      1.00000
      6     -59.0892      1.00000
      7     -36.9716      1.00000
      8     -36.7791      1.00000
      9     -36.7592      1.00000
     10     -36.7488      1.00000
     11     -36.6900      1.00000
     12     -36.6212      1.00000
     13     -36.6085      1.00000
     14     -36.5816      1.00000
     15     -36.5787      1.00000
     16     -36.5604      1.00000
     17     -36.5466      1.00000
     18     -36.5269      1.00000
     19     -36.4882      1.00000
     20     -36.3572      1.00000
     21     -36.3098      1.00000
     22     -35.4804      1.00000
     23     -35.4550      1.00000
     24     -35.4222      1.00000
     25     -25.3745      1.00000
     26     -25.2469      1.00000
     27     -25.2393      1.00000
     28     -25.1859      1.00000
     29     -25.1814      1.00000
     30     -25.1646      1.00000
     31     -25.1148      1.00000
     32     -25.0597      1.00000
     33     -24.9970      1.00000
     34     -24.9594      1.00000
     35     -24.9124      1.00000
     36     -24.8924      1.00000
     37     -23.0266      1.00000
     38     -23.0002      1.00000
     39     -22.9123      1.00000
     40     -22.9001      1.00000
     41     -22.8763      1.00000
     42     -22.8500      1.00000
     43     -22.8255      1.00000
     44     -22.7914      1.00000
     45     -22.7713      1.00000
     46     -22.6768      1.00000
     47     -22.6436      1.00000
     48     -22.6333      1.00000
     49     -21.7365      1.00000
     50     -21.5746      1.00000
     51     -21.3065      1.00000
     52     -20.2998      1.00000
     53     -19.5412      1.00000
     54     -19.5208      1.00000
     55     -19.5122      1.00000
     56     -19.5029      1.00000
     57     -19.4986      1.00000
     58     -19.4925      1.00000
     59     -18.0720      1.00000
     60     -17.2855      1.00000
     61     -17.2746      1.00000
     62     -17.2493      1.00000
     63     -17.2401      1.00000
     64     -17.2329      1.00000
     65     -17.2090      1.00000
     66     -16.6437      1.00000
     67     -16.6295      1.00000
     68     -16.6112      1.00000
     69     -16.6082      1.00000
     70     -16.5931      1.00000
     71     -16.5894      1.00000
     72     -14.7023      1.00000
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     78     -13.1116      1.00000
     79     -13.1070      1.00000
     80     -13.0796      1.00000
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     83     -13.0591      1.00000
     84     -12.7409      1.00000
     85     -12.5871      1.00000
     86     -12.5213      1.00000
     87     -12.4567      1.00000
     88     -12.4377      1.00000
     89     -12.3978      1.00000
     90     -11.8488      1.00000
     91     -11.7812      1.00000
     92     -11.7661      1.00000
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     95     -11.6938      1.00000
     96     -11.1363      1.00000
     97     -11.0648      1.00000
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    180      -6.1719      1.00000
    181      -6.1590      1.00000
    182      -6.1560      1.00000
    183      -6.0854      1.00000
    184      -6.0503      1.00000
    185      -5.9824      1.00000
    186      -5.9591      1.00000
    187      -5.9384      1.00000
    188      -5.8454      1.00000
    189      -5.8393      1.00000
    190      -5.7945      1.00000
    191      -5.7781      1.00000
    192      -5.6651      1.00000
    193      -5.6146      1.00000
    194      -5.5926      1.00000
    195      -5.5535      1.00000
    196      -5.4840      1.00000
    197      -5.4562      1.00000
    198      -5.4324      1.00000
    199      -5.3982      1.00000
    200      -5.3866      1.00000
    201      -5.3486      1.00000
    202      -5.2910      1.00000
    203      -5.2368      1.00000
    204      -5.2212      1.00000
    205      -5.1604      1.00000
    206      -5.0903      1.00000
    207      -5.0634      1.00000
    208      -5.0390      1.00000
    209      -5.0197      1.00000
    210      -4.9681      1.00000
    211      -4.9268      1.00000
    212      -4.8744      1.00000
    213      -4.8493      1.00000
    214      -4.7915      1.00000
    215      -4.7516      1.00000
    216      -4.7027      1.00000
    217      -4.6256      1.00000
    218      -4.5927      1.00000
    219      -4.5748      1.00000
    220      -4.5637      1.00000
    221      -4.5369      1.00000
    222      -4.5308      1.00000
    223      -4.5245      1.00000
    224      -4.5028      1.00000
    225      -4.5009      1.00000
    226      -4.4881      1.00000
    227      -4.4626      1.00000
    228      -4.3520      1.00000
    229      -3.9948      1.00000
    230      -3.9294      1.00000
    231      -2.1546      1.00000
    232      -1.9895      1.00000
    233      -1.7816      0.96505
    234      -1.4059      0.00000
    235      -1.2077      0.00000
    236      -1.0493      0.00000
    237      -1.0145      0.00000
    238      -0.9682      0.00000
    239      -0.9496      0.00000
    240      -0.8577      0.00000
    241      -0.8260      0.00000
    242      -0.7621      0.00000
    243      -0.7178      0.00000
    244      -0.6111      0.00000
    245      -0.5967      0.00000
    246      -0.4518      0.00000
    247      -0.3271      0.00000
    248      -0.2974      0.00000
    249      -0.2031      0.00000
    250      -0.1449      0.00000
    251       0.0531      0.00000
    252       0.0675      0.00000
    253       0.1726      0.00000
    254       0.6621      0.00000
    255       0.6645      0.00000
    256       0.6739      0.00000
    257       0.6921      0.00000
    258       0.7082      0.00000
    259       0.7338      0.00000
    260       0.7407      0.00000
    261       0.8875      0.00000
    262       0.9555      0.00000
    263       0.9892      0.00000
    264       1.0591      0.00000
    265       1.1698      0.00000
    266       1.2586      0.00000
    267       1.3026      0.00000
    268       1.4138      0.00000
    269       1.4223      0.00000
    270       1.5466      0.00000
    271       1.5734      0.00000
    272       1.6622      0.00000
    273       1.7632      0.00000
    274       1.8030      0.00000
    275       1.8686      0.00000
    276       1.9337      0.00000
    277       1.9415      0.00000
    278       2.0266      0.00000
    279       2.1556      0.00000
    280       2.1985      0.00000
    281       2.3178      0.00000
    282       2.3943      0.00000
    283       2.4671      0.00000
    284       2.5668      0.00000
    285       2.6410      0.00000
    286       2.6961      0.00000
    287       2.7904      0.00000
    288       2.8163      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.4158      1.00000
      2     -60.3527      1.00000
      3     -60.1488      1.00000
      4     -59.9184      1.00000
      5     -59.8433      1.00000
      6     -59.0922      1.00000
      7     -36.7864      1.00000
      8     -36.7610      1.00000
      9     -36.6909      1.00000
     10     -36.6646      1.00000
     11     -36.6198      1.00000
     12     -36.5989      1.00000
     13     -36.5380      1.00000
     14     -36.4313      1.00000
     15     -36.3853      1.00000
     16     -36.3738      1.00000
     17     -36.3470      1.00000
     18     -36.3445      1.00000
     19     -36.1897      1.00000
     20     -35.9810      1.00000
     21     -35.8770      1.00000
     22     -35.4817      1.00000
     23     -35.4589      1.00000
     24     -35.4259      1.00000
     25     -25.3682      1.00000
     26     -25.2439      1.00000
     27     -25.2285      1.00000
     28     -25.1858      1.00000
     29     -25.1822      1.00000
     30     -25.1686      1.00000
     31     -25.1165      1.00000
     32     -25.0605      1.00000
     33     -24.9987      1.00000
     34     -24.9573      1.00000
     35     -24.9158      1.00000
     36     -24.8889      1.00000
     37     -23.0284      1.00000
     38     -23.0009      1.00000
     39     -22.9150      1.00000
     40     -22.8999      1.00000
     41     -22.8787      1.00000
     42     -22.8516      1.00000
     43     -22.8253      1.00000
     44     -22.7913      1.00000
     45     -22.7703      1.00000
     46     -22.6746      1.00000
     47     -22.6434      1.00000
     48     -22.6344      1.00000
     49     -21.7289      1.00000
     50     -21.5752      1.00000
     51     -21.2944      1.00000
     52     -20.2982      1.00000
     53     -19.5364      1.00000
     54     -19.5215      1.00000
     55     -19.5082      1.00000
     56     -19.5032      1.00000
     57     -19.5019      1.00000
     58     -19.4958      1.00000
     59     -18.0712      1.00000
     60     -17.2937      1.00000
     61     -17.2618      1.00000
     62     -17.2521      1.00000
     63     -17.2391      1.00000
     64     -17.2284      1.00000
     65     -17.2139      1.00000
     66     -16.6378      1.00000
     67     -16.6304      1.00000
     68     -16.6091      1.00000
     69     -16.6054      1.00000
     70     -16.5971      1.00000
     71     -16.5930      1.00000
     72     -14.7357      1.00000
     73     -14.6187      1.00000
     74     -14.5944      1.00000
     75     -14.5696      1.00000
     76     -14.5460      1.00000
     77     -14.5114      1.00000
     78     -13.1147      1.00000
     79     -13.0991      1.00000
     80     -13.0811      1.00000
     81     -13.0758      1.00000
     82     -13.0613      1.00000
     83     -13.0564      1.00000
     84     -12.8331      1.00000
     85     -12.5315      1.00000
     86     -12.4753      1.00000
     87     -12.4569      1.00000
     88     -12.4319      1.00000
     89     -12.3736      1.00000
     90     -11.9184      1.00000
     91     -11.7717      1.00000
     92     -11.7438      1.00000
     93     -11.7309      1.00000
     94     -11.7137      1.00000
     95     -11.6894      1.00000
     96     -11.1389      1.00000
     97     -11.0093      1.00000
     98     -10.9927      1.00000
     99     -10.9658      1.00000
    100     -10.9258      1.00000
    101     -10.8762      1.00000
    102     -10.8457      1.00000
    103     -10.7964      1.00000
    104     -10.6758      1.00000
    105     -10.4916      1.00000
    106     -10.4779      1.00000
    107     -10.4085      1.00000
    108     -10.3327      1.00000
    109     -10.3071      1.00000
    110     -10.2561      1.00000
    111     -10.2012      1.00000
    112     -10.1365      1.00000
    113     -10.0638      1.00000
    114     -10.0246      1.00000
    115      -9.9752      1.00000
    116      -9.9507      1.00000
    117      -9.8993      1.00000
    118      -9.8812      1.00000
    119      -9.7553      1.00000
    120      -9.5968      1.00000
    121      -9.5799      1.00000
    122      -9.4199      1.00000
    123      -9.3832      1.00000
    124      -9.2979      1.00000
    125      -9.2805      1.00000
    126      -9.2456      1.00000
    127      -9.0810      1.00000
    128      -9.0595      1.00000
    129      -9.0095      1.00000
    130      -8.9946      1.00000
    131      -8.9558      1.00000
    132      -8.9167      1.00000
    133      -8.9049      1.00000
    134      -8.8871      1.00000
    135      -8.8786      1.00000
    136      -8.8716      1.00000
    137      -8.8629      1.00000
    138      -8.8301      1.00000
    139      -8.8121      1.00000
    140      -8.8009      1.00000
    141      -8.7937      1.00000
    142      -8.7723      1.00000
    143      -8.7579      1.00000
    144      -8.7277      1.00000
    145      -8.6848      1.00000
    146      -8.3584      1.00000
    147      -8.3499      1.00000
    148      -8.3267      1.00000
    149      -8.3232      1.00000
    150      -8.2992      1.00000
    151      -8.2940      1.00000
    152      -8.0271      1.00000
    153      -8.0118      1.00000
    154      -7.7346      1.00000
    155      -7.6049      1.00000
    156      -7.4992      1.00000
    157      -7.4769      1.00000
    158      -7.4720      1.00000
    159      -7.4578      1.00000
    160      -7.2013      1.00000
    161      -7.1823      1.00000
    162      -7.1140      1.00000
    163      -7.1031      1.00000
    164      -7.0176      1.00000
    165      -6.9846      1.00000
    166      -6.9817      1.00000
    167      -6.7951      1.00000
    168      -6.7494      1.00000
    169      -6.5684      1.00000
    170      -6.5357      1.00000
    171      -6.4242      1.00000
    172      -6.3839      1.00000
    173      -6.2956      1.00000
    174      -6.2874      1.00000
    175      -6.2724      1.00000
    176      -6.2593      1.00000
    177      -6.2445      1.00000
    178      -6.2235      1.00000
    179      -6.2159      1.00000
    180      -6.1744      1.00000
    181      -6.1564      1.00000
    182      -6.1423      1.00000
    183      -6.0742      1.00000
    184      -6.0312      1.00000
    185      -5.9787      1.00000
    186      -5.9507      1.00000
    187      -5.9392      1.00000
    188      -5.8525      1.00000
    189      -5.8245      1.00000
    190      -5.7991      1.00000
    191      -5.7736      1.00000
    192      -5.6655      1.00000
    193      -5.6163      1.00000
    194      -5.5923      1.00000
    195      -5.5545      1.00000
    196      -5.4822      1.00000
    197      -5.4543      1.00000
    198      -5.4336      1.00000
    199      -5.4012      1.00000
    200      -5.3819      1.00000
    201      -5.3477      1.00000
    202      -5.2779      1.00000
    203      -5.2458      1.00000
    204      -5.2230      1.00000
    205      -5.1591      1.00000
    206      -5.0871      1.00000
    207      -5.0550      1.00000
    208      -5.0335      1.00000
    209      -5.0161      1.00000
    210      -4.9730      1.00000
    211      -4.9246      1.00000
    212      -4.8670      1.00000
    213      -4.8499      1.00000
    214      -4.8442      1.00000
    215      -4.7628      1.00000
    216      -4.6396      1.00000
    217      -4.6320      1.00000
    218      -4.5991      1.00000
    219      -4.5875      1.00000
    220      -4.5542      1.00000
    221      -4.5423      1.00000
    222      -4.5303      1.00000
    223      -4.5201      1.00000
    224      -4.4977      1.00000
    225      -4.4939      1.00000
    226      -4.4840      1.00000
    227      -4.4552      1.00000
    228      -4.3520      1.00000
    229      -3.9918      1.00000
    230      -3.9288      1.00000
    231      -2.1612      1.00000
    232      -1.4834      0.00000
    233      -1.3889      0.00000
    234      -1.2698      0.00000
    235      -1.0982      0.00000
    236      -1.0382      0.00000
    237      -0.9852      0.00000
    238      -0.8931      0.00000
    239      -0.8027      0.00000
    240      -0.7865      0.00000
    241      -0.7236      0.00000
    242      -0.6791      0.00000
    243      -0.5886      0.00000
    244      -0.4802      0.00000
    245      -0.4298      0.00000
    246      -0.3229      0.00000
    247      -0.2896      0.00000
    248      -0.2266      0.00000
    249      -0.1892      0.00000
    250      -0.0544      0.00000
    251       0.0598      0.00000
    252       0.1474      0.00000
    253       0.3452      0.00000
    254       0.6579      0.00000
    255       0.6659      0.00000
    256       0.6753      0.00000
    257       0.6854      0.00000
    258       0.7570      0.00000
    259       0.7685      0.00000
    260       0.7981      0.00000
    261       0.9509      0.00000
    262       1.0114      0.00000
    263       1.1131      0.00000
    264       1.1515      0.00000
    265       1.1606      0.00000
    266       1.1945      0.00000
    267       1.3024      0.00000
    268       1.4496      0.00000
    269       1.5205      0.00000
    270       1.5517      0.00000
    271       1.6155      0.00000
    272       1.6870      0.00000
    273       1.7372      0.00000
    274       1.7612      0.00000
    275       1.9005      0.00000
    276       2.0257      0.00000
    277       2.1101      0.00000
    278       2.1621      0.00000
    279       2.2422      0.00000
    280       2.2915      0.00000
    281       2.3202      0.00000
    282       2.3359      0.00000
    283       2.3755      0.00000
    284       2.4036      0.00000
    285       2.4482      0.00000
    286       2.5353      0.00000
    287       2.6005      0.00000
    288       2.7002      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.4158      1.00000
      2     -60.3527      1.00000
      3     -60.1487      1.00000
      4     -59.9184      1.00000
      5     -59.8433      1.00000
      6     -59.0922      1.00000
      7     -36.7864      1.00000
      8     -36.7610      1.00000
      9     -36.6909      1.00000
     10     -36.6646      1.00000
     11     -36.6198      1.00000
     12     -36.5989      1.00000
     13     -36.5380      1.00000
     14     -36.4313      1.00000
     15     -36.3853      1.00000
     16     -36.3738      1.00000
     17     -36.3470      1.00000
     18     -36.3445      1.00000
     19     -36.1897      1.00000
     20     -35.9810      1.00000
     21     -35.8770      1.00000
     22     -35.4817      1.00000
     23     -35.4589      1.00000
     24     -35.4259      1.00000
     25     -25.3682      1.00000
     26     -25.2439      1.00000
     27     -25.2285      1.00000
     28     -25.1859      1.00000
     29     -25.1821      1.00000
     30     -25.1686      1.00000
     31     -25.1165      1.00000
     32     -25.0604      1.00000
     33     -24.9987      1.00000
     34     -24.9573      1.00000
     35     -24.9158      1.00000
     36     -24.8889      1.00000
     37     -23.0284      1.00000
     38     -23.0009      1.00000
     39     -22.9150      1.00000
     40     -22.9000      1.00000
     41     -22.8787      1.00000
     42     -22.8515      1.00000
     43     -22.8252      1.00000
     44     -22.7913      1.00000
     45     -22.7703      1.00000
     46     -22.6746      1.00000
     47     -22.6434      1.00000
     48     -22.6344      1.00000
     49     -21.7289      1.00000
     50     -21.5752      1.00000
     51     -21.2944      1.00000
     52     -20.2982      1.00000
     53     -19.5362      1.00000
     54     -19.5216      1.00000
     55     -19.5078      1.00000
     56     -19.5034      1.00000
     57     -19.5021      1.00000
     58     -19.4959      1.00000
     59     -18.0712      1.00000
     60     -17.2841      1.00000
     61     -17.2695      1.00000
     62     -17.2493      1.00000
     63     -17.2424      1.00000
     64     -17.2291      1.00000
     65     -17.2149      1.00000
     66     -16.6377      1.00000
     67     -16.6305      1.00000
     68     -16.6091      1.00000
     69     -16.6055      1.00000
     70     -16.5972      1.00000
     71     -16.5930      1.00000
     72     -14.6857      1.00000
     73     -14.6535      1.00000
     74     -14.6058      1.00000
     75     -14.5706      1.00000
     76     -14.5474      1.00000
     77     -14.5181      1.00000
     78     -13.1121      1.00000
     79     -13.1030      1.00000
     80     -13.0810      1.00000
     81     -13.0767      1.00000
     82     -13.0666      1.00000
     83     -13.0609      1.00000
     84     -12.6906      1.00000
     85     -12.6436      1.00000
     86     -12.5213      1.00000
     87     -12.4416      1.00000
     88     -12.4178      1.00000
     89     -12.4018      1.00000
     90     -11.8300      1.00000
     91     -11.7943      1.00000
     92     -11.7658      1.00000
     93     -11.7385      1.00000
     94     -11.7129      1.00000
     95     -11.6964      1.00000
     96     -11.1326      1.00000
     97     -11.0532      1.00000
     98     -11.0417      1.00000
     99     -10.9809      1.00000
    100     -10.9215      1.00000
    101     -10.8161      1.00000
    102     -10.7514      1.00000
    103     -10.6961      1.00000
    104     -10.6708      1.00000
    105     -10.5982      1.00000
    106     -10.5664      1.00000
    107     -10.4528      1.00000
    108     -10.4379      1.00000
    109     -10.2236      1.00000
    110     -10.1425      1.00000
    111     -10.1138      1.00000
    112     -10.1075      1.00000
    113     -10.0851      1.00000
    114     -10.0417      1.00000
    115     -10.0214      1.00000
    116      -9.9586      1.00000
    117      -9.9069      1.00000
    118      -9.8780      1.00000
    119      -9.8008      1.00000
    120      -9.5986      1.00000
    121      -9.5809      1.00000
    122      -9.4222      1.00000
    123      -9.3919      1.00000
    124      -9.2908      1.00000
    125      -9.2728      1.00000
    126      -9.2277      1.00000
    127      -9.1033      1.00000
    128      -9.0815      1.00000
    129      -9.0152      1.00000
    130      -8.9900      1.00000
    131      -8.9151      1.00000
    132      -8.8993      1.00000
    133      -8.8894      1.00000
    134      -8.8656      1.00000
    135      -8.8620      1.00000
    136      -8.8593      1.00000
    137      -8.8483      1.00000
    138      -8.8429      1.00000
    139      -8.8320      1.00000
    140      -8.8200      1.00000
    141      -8.7976      1.00000
    142      -8.7864      1.00000
    143      -8.7770      1.00000
    144      -8.7420      1.00000
    145      -8.6842      1.00000
    146      -8.3569      1.00000
    147      -8.3482      1.00000
    148      -8.3260      1.00000
    149      -8.3240      1.00000
    150      -8.3019      1.00000
    151      -8.2957      1.00000
    152      -8.0311      1.00000
    153      -8.0035      1.00000
    154      -7.7407      1.00000
    155      -7.5790      1.00000
    156      -7.5278      1.00000
    157      -7.5144      1.00000
    158      -7.4608      1.00000
    159      -7.4293      1.00000
    160      -7.1555      1.00000
    161      -7.1403      1.00000
    162      -7.1307      1.00000
    163      -7.1117      1.00000
    164      -7.0602      1.00000
    165      -7.0021      1.00000
    166      -6.9784      1.00000
    167      -6.8217      1.00000
    168      -6.7308      1.00000
    169      -6.5634      1.00000
    170      -6.5366      1.00000
    171      -6.4158      1.00000
    172      -6.3843      1.00000
    173      -6.2942      1.00000
    174      -6.2832      1.00000
    175      -6.2734      1.00000
    176      -6.2617      1.00000
    177      -6.2504      1.00000
    178      -6.2336      1.00000
    179      -6.2066      1.00000
    180      -6.1767      1.00000
    181      -6.1571      1.00000
    182      -6.1412      1.00000
    183      -6.0748      1.00000
    184      -6.0279      1.00000
    185      -5.9788      1.00000
    186      -5.9548      1.00000
    187      -5.9364      1.00000
    188      -5.8499      1.00000
    189      -5.8277      1.00000
    190      -5.7988      1.00000
    191      -5.7767      1.00000
    192      -5.6649      1.00000
    193      -5.6141      1.00000
    194      -5.5932      1.00000
    195      -5.5540      1.00000
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    197      -5.4550      1.00000
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    201      -5.3553      1.00000
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    270       1.5426      0.00000
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    276       1.8932      0.00000
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    285       2.5814      0.00000
    286       2.6257      0.00000
    287       2.7354      0.00000
    288       2.7931      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -60.3527      1.00000
      3     -60.1488      1.00000
      4     -59.9184      1.00000
      5     -59.8433      1.00000
      6     -59.0922      1.00000
      7     -36.7864      1.00000
      8     -36.7610      1.00000
      9     -36.6909      1.00000
     10     -36.6646      1.00000
     11     -36.6198      1.00000
     12     -36.5989      1.00000
     13     -36.5380      1.00000
     14     -36.4313      1.00000
     15     -36.3853      1.00000
     16     -36.3738      1.00000
     17     -36.3470      1.00000
     18     -36.3445      1.00000
     19     -36.1897      1.00000
     20     -35.9810      1.00000
     21     -35.8770      1.00000
     22     -35.4817      1.00000
     23     -35.4589      1.00000
     24     -35.4259      1.00000
     25     -25.3682      1.00000
     26     -25.2439      1.00000
     27     -25.2285      1.00000
     28     -25.1859      1.00000
     29     -25.1821      1.00000
     30     -25.1686      1.00000
     31     -25.1165      1.00000
     32     -25.0604      1.00000
     33     -24.9987      1.00000
     34     -24.9573      1.00000
     35     -24.9158      1.00000
     36     -24.8889      1.00000
     37     -23.0284      1.00000
     38     -23.0009      1.00000
     39     -22.9150      1.00000
     40     -22.9000      1.00000
     41     -22.8787      1.00000
     42     -22.8516      1.00000
     43     -22.8253      1.00000
     44     -22.7913      1.00000
     45     -22.7703      1.00000
     46     -22.6746      1.00000
     47     -22.6435      1.00000
     48     -22.6344      1.00000
     49     -21.7289      1.00000
     50     -21.5752      1.00000
     51     -21.2944      1.00000
     52     -20.2982      1.00000
     53     -19.5363      1.00000
     54     -19.5214      1.00000
     55     -19.5078      1.00000
     56     -19.5031      1.00000
     57     -19.5025      1.00000
     58     -19.4959      1.00000
     59     -18.0712      1.00000
     60     -17.2898      1.00000
     61     -17.2612      1.00000
     62     -17.2510      1.00000
     63     -17.2426      1.00000
     64     -17.2292      1.00000
     65     -17.2154      1.00000
     66     -16.6378      1.00000
     67     -16.6304      1.00000
     68     -16.6091      1.00000
     69     -16.6053      1.00000
     70     -16.5973      1.00000
     71     -16.5931      1.00000
     72     -14.7113      1.00000
     73     -14.6145      1.00000
     74     -14.6034      1.00000
     75     -14.5861      1.00000
     76     -14.5425      1.00000
     77     -14.5224      1.00000
     78     -13.1177      1.00000
     79     -13.0926      1.00000
     80     -13.0810      1.00000
     81     -13.0785      1.00000
     82     -13.0661      1.00000
     83     -13.0613      1.00000
     84     -12.7506      1.00000
     85     -12.5717      1.00000
     86     -12.5302      1.00000
     87     -12.4448      1.00000
     88     -12.4190      1.00000
     89     -12.3980      1.00000
     90     -11.8566      1.00000
     91     -11.7726      1.00000
     92     -11.7624      1.00000
     93     -11.7465      1.00000
     94     -11.7066      1.00000
     95     -11.6997      1.00000
     96     -11.1164      1.00000
     97     -11.0751      1.00000
     98     -11.0466      1.00000
     99     -10.9640      1.00000
    100     -10.9328      1.00000
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    103     -10.6975      1.00000
    104     -10.6748      1.00000
    105     -10.5528      1.00000
    106     -10.5263      1.00000
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    231      -2.0407      1.00000
    232      -1.7753      0.93265
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    263       1.0821      0.00000
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    268       1.4030      0.00000
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    285       2.6943      0.00000
    286       2.7240      0.00000
    287       2.7923      0.00000
    288       2.8181      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -60.4158      1.00000
      2     -60.3527      1.00000
      3     -60.1488      1.00000
      4     -59.9184      1.00000
      5     -59.8433      1.00000
      6     -59.0922      1.00000
      7     -36.7864      1.00000
      8     -36.7610      1.00000
      9     -36.6909      1.00000
     10     -36.6646      1.00000
     11     -36.6198      1.00000
     12     -36.5989      1.00000
     13     -36.5380      1.00000
     14     -36.4313      1.00000
     15     -36.3853      1.00000
     16     -36.3738      1.00000
     17     -36.3470      1.00000
     18     -36.3445      1.00000
     19     -36.1897      1.00000
     20     -35.9810      1.00000
     21     -35.8770      1.00000
     22     -35.4817      1.00000
     23     -35.4589      1.00000
     24     -35.4259      1.00000
     25     -25.3682      1.00000
     26     -25.2439      1.00000
     27     -25.2285      1.00000
     28     -25.1859      1.00000
     29     -25.1821      1.00000
     30     -25.1686      1.00000
     31     -25.1165      1.00000
     32     -25.0605      1.00000
     33     -24.9987      1.00000
     34     -24.9573      1.00000
     35     -24.9158      1.00000
     36     -24.8889      1.00000
     37     -23.0284      1.00000
     38     -23.0009      1.00000
     39     -22.9150      1.00000
     40     -22.9000      1.00000
     41     -22.8787      1.00000
     42     -22.8516      1.00000
     43     -22.8252      1.00000
     44     -22.7913      1.00000
     45     -22.7703      1.00000
     46     -22.6746      1.00000
     47     -22.6434      1.00000
     48     -22.6344      1.00000
     49     -21.7289      1.00000
     50     -21.5752      1.00000
     51     -21.2944      1.00000
     52     -20.2982      1.00000
     53     -19.5361      1.00000
     54     -19.5217      1.00000
     55     -19.5075      1.00000
     56     -19.5039      1.00000
     57     -19.5020      1.00000
     58     -19.4958      1.00000
     59     -18.0712      1.00000
     60     -17.2869      1.00000
     61     -17.2663      1.00000
     62     -17.2508      1.00000
     63     -17.2392      1.00000
     64     -17.2316      1.00000
     65     -17.2145      1.00000
     66     -16.6377      1.00000
     67     -16.6305      1.00000
     68     -16.6091      1.00000
     69     -16.6054      1.00000
     70     -16.5972      1.00000
     71     -16.5931      1.00000
     72     -14.7051      1.00000
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     78     -13.1095      1.00000
     79     -13.1068      1.00000
     80     -13.0798      1.00000
     81     -13.0737      1.00000
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     84     -12.7425      1.00000
     85     -12.5706      1.00000
     86     -12.5212      1.00000
     87     -12.4583      1.00000
     88     -12.4273      1.00000
     89     -12.3970      1.00000
     90     -11.8481      1.00000
     91     -11.7760      1.00000
     92     -11.7653      1.00000
     93     -11.7370      1.00000
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     95     -11.6950      1.00000
     96     -11.1331      1.00000
     97     -11.0618      1.00000
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    196      -5.4835      1.00000
    197      -5.4553      1.00000
    198      -5.4330      1.00000
    199      -5.3974      1.00000
    200      -5.3837      1.00000
    201      -5.3473      1.00000
    202      -5.2843      1.00000
    203      -5.2389      1.00000
    204      -5.2199      1.00000
    205      -5.1569      1.00000
    206      -5.0856      1.00000
    207      -5.0622      1.00000
    208      -5.0382      1.00000
    209      -5.0189      1.00000
    210      -4.9681      1.00000
    211      -4.9255      1.00000
    212      -4.8730      1.00000
    213      -4.8468      1.00000
    214      -4.7926      1.00000
    215      -4.7523      1.00000
    216      -4.6895      1.00000
    217      -4.6304      1.00000
    218      -4.5920      1.00000
    219      -4.5796      1.00000
    220      -4.5531      1.00000
    221      -4.5342      1.00000
    222      -4.5307      1.00000
    223      -4.5223      1.00000
    224      -4.5081      1.00000
    225      -4.4950      1.00000
    226      -4.4886      1.00000
    227      -4.4690      1.00000
    228      -4.3520      1.00000
    229      -3.9937      1.00000
    230      -3.9289      1.00000
    231      -2.0535      1.00000
    232      -1.7542      0.06735
    233      -1.3466      0.00000
    234      -1.1538      0.00000
    235      -1.0543      0.00000
    236      -0.9886      0.00000
    237      -0.9800      0.00000
    238      -0.9275      0.00000
    239      -0.8101      0.00000
    240      -0.7856      0.00000
    241      -0.7613      0.00000
    242      -0.6698      0.00000
    243      -0.6177      0.00000
    244      -0.4766      0.00000
    245      -0.4329      0.00000
    246      -0.3117      0.00000
    247      -0.2834      0.00000
    248      -0.2007      0.00000
    249      -0.1769      0.00000
    250      -0.0787      0.00000
    251       0.0597      0.00000
    252       0.1182      0.00000
    253       0.3424      0.00000
    254       0.6612      0.00000
    255       0.6687      0.00000
    256       0.6778      0.00000
    257       0.7084      0.00000
    258       0.7302      0.00000
    259       0.7378      0.00000
    260       0.8839      0.00000
    261       0.9761      0.00000
    262       0.9883      0.00000
    263       1.0611      0.00000
    264       1.1285      0.00000
    265       1.1955      0.00000
    266       1.2948      0.00000
    267       1.3433      0.00000
    268       1.4042      0.00000
    269       1.4299      0.00000
    270       1.5610      0.00000
    271       1.5847      0.00000
    272       1.6456      0.00000
    273       1.7725      0.00000
    274       1.8204      0.00000
    275       1.8947      0.00000
    276       1.9323      0.00000
    277       1.9995      0.00000
    278       2.1286      0.00000
    279       2.1775      0.00000
    280       2.2462      0.00000
    281       2.3232      0.00000
    282       2.4034      0.00000
    283       2.4612      0.00000
    284       2.5347      0.00000
    285       2.6590      0.00000
    286       2.6979      0.00000
    287       2.7626      0.00000
    288       2.8588      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
 -2.588 -25.360   0.064   0.001  -0.117  -0.058  -0.001   0.106
-25.360  12.399   0.007   0.000  -0.011   0.010   0.000  -0.018
  0.064   0.007 -29.022   0.001  -0.101  11.651  -0.001   0.071
  0.001   0.000   0.001 -29.089  -0.001  -0.001  11.699   0.001
 -0.117  -0.011  -0.101  -0.001 -28.891   0.071   0.001  11.558
 -0.058   0.010  11.651  -0.001   0.071   4.492   0.000  -0.038
 -0.001   0.000  -0.001  11.699   0.001   0.000   4.470  -0.000
  0.106  -0.018   0.071   0.001  11.558  -0.038  -0.000   4.542
 -0.072  -0.013  -0.087  -0.000   0.078   0.060   0.000  -0.050
  0.001   0.000   0.000   0.035  -0.000  -0.000  -0.025   0.000
 -0.054  -0.011  -0.037   0.000   0.066   0.024  -0.000  -0.044
 -0.001  -0.000  -0.000  -0.064   0.001   0.000   0.046  -0.000
  0.047   0.008  -0.021   0.000  -0.091   0.017  -0.000   0.062
 -0.090  -0.014  -0.108  -0.000   0.096   0.074   0.000  -0.061
  0.001   0.000   0.001   0.043  -0.000  -0.000  -0.031   0.000
 -0.068  -0.013  -0.046   0.000   0.082   0.030  -0.000  -0.053
 -0.001  -0.000  -0.000  -0.079   0.001   0.000   0.058  -0.001
  0.059   0.009  -0.026   0.000  -0.113   0.022  -0.000   0.076
 pseudopotential strength for first ion, spin component:           2
 -2.587 -25.362   0.064   0.001  -0.117  -0.058  -0.001   0.106
-25.362  12.401   0.007   0.000  -0.011   0.010   0.000  -0.018
  0.064   0.007 -29.024   0.001  -0.101  11.652  -0.001   0.072
  0.001   0.000   0.001 -29.092  -0.001  -0.001  11.700   0.001
 -0.117  -0.011  -0.101  -0.001 -28.892   0.072   0.001  11.559
 -0.058   0.010  11.652  -0.001   0.072   4.492   0.000  -0.038
 -0.001   0.000  -0.001  11.700   0.001   0.000   4.469  -0.000
  0.106  -0.018   0.072   0.001  11.559  -0.038  -0.000   4.542
 -0.073  -0.013  -0.087  -0.000   0.078   0.060   0.000  -0.050
  0.001   0.000   0.000   0.035  -0.000  -0.000  -0.025   0.000
 -0.055  -0.011  -0.037   0.000   0.066   0.024  -0.000  -0.044
 -0.001  -0.000  -0.000  -0.064   0.001   0.000   0.046  -0.000
  0.047   0.008  -0.021   0.000  -0.091   0.017  -0.000   0.062
 -0.091  -0.015  -0.108  -0.000   0.096   0.074   0.000  -0.061
  0.001   0.000   0.001   0.043  -0.000  -0.000  -0.031   0.000
 -0.068  -0.013  -0.046   0.000   0.082   0.030  -0.000  -0.054
 -0.001  -0.000  -0.000  -0.079   0.001   0.000   0.057  -0.001
  0.059   0.009  -0.026   0.000  -0.113   0.022  -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  -0.101   0.001  -0.072  -0.001   0.069   0.088  -0.001   0.063
 -0.083   1.409  -0.002  -0.000   0.000  -0.103  -0.000   0.213  -1.040   0.012  -0.760  -0.007   0.691   0.601  -0.007   0.420
  0.001  -0.002   1.976  -0.000  -0.002  -0.055   0.000  -0.010   0.045  -0.000   0.047   0.001  -0.073  -0.034   0.000  -0.038
 -0.000  -0.000  -0.000   1.975  -0.000   0.000  -0.060  -0.000   0.001   0.022   0.001  -0.035  -0.000  -0.001  -0.022  -0.001
 -0.002   0.000  -0.002  -0.000   1.979  -0.010  -0.000  -0.041  -0.132   0.001  -0.082  -0.001   0.061   0.109  -0.001   0.067
  0.000  -0.103  -0.055   0.000  -0.010   0.166   0.001  -0.024   0.457  -0.002   0.324   0.003  -0.296  -0.277   0.001  -0.209
 -0.000  -0.000   0.000  -0.060  -0.000   0.001   0.149  -0.000   0.003   0.032   0.003   0.031  -0.003  -0.002  -0.039  -0.002
 -0.001   0.213  -0.010  -0.000  -0.041  -0.024  -0.000   0.199  -0.824   0.004  -0.568  -0.007   0.560   0.536  -0.002   0.362
 -0.101  -1.040   0.045   0.001  -0.132   0.457   0.003  -0.824   7.851  -0.008   3.935   0.045  -2.665  -4.991   0.004  -2.643
  0.001   0.012  -0.000   0.022   0.001  -0.002   0.032   0.004  -0.008   6.023  -0.001   1.099   0.012   0.004  -3.940   0.002
 -0.072  -0.760   0.047   0.001  -0.082   0.324   0.003  -0.568   3.935  -0.001   4.203   0.019  -2.674  -2.644   0.002  -2.670
 -0.001  -0.007   0.001  -0.035  -0.001   0.003   0.031  -0.007   0.045   1.099   0.019   4.420  -0.025  -0.032  -0.939  -0.015
  0.069   0.691  -0.073  -0.000   0.061  -0.296  -0.003   0.560  -2.665   0.012  -2.674  -0.025   5.632   1.926  -0.010   1.795
  0.088   0.601  -0.034  -0.001   0.109  -0.277  -0.002   0.536  -4.991   0.004  -2.644  -0.032   1.926   3.270  -0.002   1.811
 -0.001  -0.007   0.000  -0.022  -0.001   0.001  -0.039  -0.002   0.004  -3.940   0.002  -0.939  -0.010  -0.002   2.611  -0.002
  0.063   0.420  -0.038  -0.001   0.067  -0.209  -0.002   0.362  -2.643   0.002  -2.670  -0.015   1.795   1.811  -0.002   1.763
  0.001   0.004  -0.001   0.035   0.001  -0.002   0.009   0.004  -0.032  -0.939  -0.015  -2.592   0.017   0.022   0.745   0.011
 -0.059  -0.399   0.065   0.000  -0.047   0.213   0.002  -0.347   1.925  -0.010   1.795   0.017  -3.383  -1.406   0.008  -1.229
 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  -0.000
  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  -0.001   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   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        2.209   6.246   1.999  10.454
  2        2.202   6.256   1.745  10.203
  3        2.227   6.252   1.919  10.398
  4        2.190   6.215   1.862  10.268
  5        2.194   6.221   1.861  10.276
  6        2.197   6.251   1.762  10.210
  7        0.639   0.048   0.000   0.686
  8        0.641   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   0.689
 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        0.641   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   0.686
 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   0.047   0.000   0.687
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 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   0.735
 32        0.614   0.122   0.000   0.736
 33        0.872   1.770   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.870   1.768   0.000   2.638
 36        0.870   1.770   0.000   2.640
 37        0.870   1.769   0.000   2.639
 38        0.871   1.769   0.000   2.641
 39        0.871   1.770   0.000   2.640
 40        0.869   1.767   0.000   2.637
 41        0.871   1.771   0.000   2.642
 42        0.871   1.771   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.870   1.769   0.000   2.639
 45        0.870   1.770   0.000   2.640
 46        0.870   1.769   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.872   1.770   0.000   2.643
 49        0.871   1.770   0.000   2.641
 50        0.870   1.768   0.000   2.638
 51        0.871   1.771   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.870   1.769   0.000   2.639
 54        0.871   1.770   0.000   2.640
 55        0.870   1.768   0.000   2.638
 56        0.871   1.770   0.000   2.641
 57        0.860   1.703   0.000   2.563
 58        0.867   1.776   0.000   2.643
 59        0.858   1.698   0.000   2.556
 60        0.866   1.778   0.000   2.644
 61        0.860   1.695   0.000   2.555
 62        0.866   1.773   0.000   2.638
 63        0.859   1.695   0.000   2.554
 64        0.865   1.783   0.000   2.648
 65        0.856   1.698   0.000   2.554
 66        0.865   1.779   0.000   2.644
 67        0.857   1.696   0.000   2.553
 68        0.865   1.777   0.000   2.642
 69        0.859   1.696   0.000   2.555
 70        0.865   1.783   0.000   2.648
 71        0.856   1.696   0.000   2.552
 72        0.865   1.777   0.000   2.642
 73        0.857   1.698   0.000   2.555
 74        0.865   1.779   0.000   2.644
 75        0.860   1.703   0.000   2.564
 76        0.868   1.775   0.000   2.643
 77        0.860   1.695   0.000   2.555
 78        0.866   1.773   0.000   2.639
 79        0.857   1.698   0.000   2.555
 80        0.865   1.779   0.000   2.645
 81        1.569   3.605   0.000   5.174
 82        1.570   3.594   0.000   5.164
 83        1.570   3.581   0.000   5.151
 84        1.569   3.585   0.000   5.154
 85        1.568   3.587   0.000   5.155
 86        1.569   3.591   0.000   5.160
 87        1.569   3.584   0.000   5.153
 88        1.568   3.586   0.000   5.155
 89        1.569   3.591   0.000   5.160
 90        1.569   3.593   0.000   5.163
 91        1.569   3.599   0.000   5.168
 92        1.569   3.582   0.000   5.151
 93        1.569   3.585   0.000   5.154
 94        1.569   3.586   0.000   5.155
 95        1.569   3.591   0.000   5.160
 96        1.569   3.605   0.000   5.174
 97        1.570   3.593   0.000   5.163
 98        1.570   3.582   0.000   5.151
 99        1.568   3.593   0.000   5.162
100        1.569   3.599   0.000   5.169
101        1.569   3.581   0.000   5.151
102        1.569   3.584   0.000   5.153
103        1.569   3.586   0.000   5.155
104        1.568   3.590   0.000   5.158
105        1.586   3.445   0.000   5.031
106        1.576   3.491   0.000   5.067
107        1.567   3.549   0.000   5.116
108        1.567   3.550   0.000   5.117
109        1.603   3.364   0.000   4.967
------------------------------------------------
tot      116.983 226.540  11.148 354.671
 


 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   0.472   0.481
  5        0.003   0.005   0.431   0.439
  6       -0.000   0.001  -0.058  -0.057
  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  -0.001   0.000  -0.001
 34       -0.000  -0.000   0.000  -0.000
 35        0.000  -0.000   0.000  -0.000
 36        0.000   0.005   0.000   0.005
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.001   0.000  -0.002
 39        0.000   0.005   0.000   0.005
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.001
 43       -0.000  -0.001   0.000  -0.001
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.005   0.000   0.005
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000  -0.001   0.000  -0.001
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.000   0.000  -0.000
 54        0.000   0.005   0.000   0.005
 55       -0.000  -0.002   0.000  -0.002
 56       -0.000  -0.000   0.000  -0.000
 57        0.000   0.004   0.000   0.004
 58        0.000   0.006   0.000   0.006
 59       -0.000  -0.001   0.000  -0.002
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.005   0.000  -0.005
 62       -0.000  -0.003   0.000  -0.003
 63        0.004   0.022   0.000   0.026
 64       -0.000  -0.002   0.000  -0.003
 65        0.000  -0.001   0.000  -0.001
 66       -0.000  -0.000   0.000  -0.000
 67       -0.000  -0.006   0.000  -0.006
 68       -0.000  -0.001   0.000  -0.001
 69        0.004   0.022   0.000   0.026
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.007   0.000  -0.008
 72       -0.000  -0.001   0.000  -0.001
 73        0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.003   0.000   0.004
 76        0.000   0.006   0.000   0.006
 77       -0.000  -0.005   0.000  -0.005
 78       -0.000  -0.002   0.000  -0.003
 79       -0.000  -0.001   0.000  -0.002
 80       -0.000  -0.001   0.000  -0.001
 81        0.000   0.003   0.000   0.003
 82       -0.000  -0.001   0.000  -0.001
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.005   0.000  -0.005
 85        0.000  -0.005   0.000  -0.005
 86        0.000   0.002   0.000   0.002
 87       -0.000  -0.004   0.000  -0.004
 88        0.000  -0.008   0.000  -0.008
 89        0.000   0.001   0.000   0.001
 90       -0.000   0.000   0.000   0.000
 91       -0.000  -0.002   0.000  -0.002
 92        0.000   0.001   0.000   0.001
 93       -0.000  -0.006   0.000  -0.006
 94        0.000  -0.006   0.000  -0.005
 95        0.000   0.002   0.000   0.003
 96        0.000   0.003   0.000   0.003
 97       -0.000  -0.001   0.000  -0.001
 98        0.000   0.000   0.000   0.001
 99       -0.000   0.000   0.000   0.000
100       -0.000  -0.002   0.000  -0.002
101        0.000   0.001   0.000   0.001
102       -0.000  -0.005   0.000  -0.005
103        0.000  -0.007   0.000  -0.007
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106       -0.001  -0.010   0.000  -0.011
107       -0.000  -0.000   0.000  -0.000
108        0.001   0.003   0.000   0.004
109        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.002   0.835   0.847
 
    FORLOC:  cpu time    0.0969: real time    0.0969
    FORNL :  cpu time   20.1438: real time   20.1923
    STRESS:  cpu time   26.3514: real time   26.4128
    FORCOR:  cpu time    0.5306: real time    0.5368
    OFIELD:  cpu time    0.0017: real time    0.0017

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

         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)   -6.29150

 E6    (eV) :    -4.2760
 E8    (eV) :    -2.0155
 % E8        : 32.03
    FORVDW:  cpu time    0.5818: real time    0.6592

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   333.38968   333.38968   333.38968
  Ewald    3120.22262  2938.46112 15765.26364   177.31567   -65.17473  -108.67020
  Hartree 11936.05582 11808.78659 23990.92488    68.56224   -40.21983   -36.59858
  E(xc)   -2049.49147 -2050.12867 -2050.63405     0.36754    -0.15174    -0.36485
  Local  -20822.91346-20513.49811-45665.45265  -234.23588   102.81666   126.74516
  n-local -1142.23592 -1124.85348 -1098.66125    -0.25438     1.68633     1.74307
  augment   546.01548   540.03685   545.18250    -0.96452    -0.64104     0.77890
  Kinetic  8082.92451  8069.36159  8183.70602   -10.20663     1.57761    16.53677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.54649    -3.55658    -4.56282    -0.01895    -0.00519     0.00123
  -------------------------------------------------------------------------------------
  Total       0.42078    -2.00102    -0.84405     0.56510    -0.11193     0.17150
  in kB       0.21841    -1.03865    -0.43811     0.29332    -0.05810     0.08902
  external pressure =       -0.42 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
 -----------------------------------------------------------------------------------------------
   -.554E+03 0.334E+03 0.559E+00   0.554E+03 -.333E+03 -.535E+00   0.160E+00 -.489E+00 -.234E-01
   0.429E+01 -.692E+03 -.993E+01   -.365E+01 0.693E+03 0.966E+01   -.652E+00 -.997E+00 0.275E+00
   0.735E+03 0.476E+03 -.662E+01   -.733E+03 -.474E+03 0.654E+01   -.270E+01 -.193E+01 0.751E-01
   0.794E+03 -.434E+03 -.768E+00   -.790E+03 0.433E+03 0.715E+00   -.416E+01 0.162E+01 0.535E-01
   0.352E+02 0.908E+03 0.509E+00   -.343E+02 -.904E+03 -.511E+00   -.956E+00 -.433E+01 0.104E-02
   -.625E+03 -.390E+03 -.167E+02   0.627E+03 0.390E+03 0.164E+02   -.115E+01 0.101E-01 0.364E+00
   -.559E+02 0.728E+02 -.676E-01   0.570E+02 -.779E+02 0.283E+01   -.107E+01 0.514E+01 -.277E+01
   -.348E+02 -.828E+02 -.192E+01   0.387E+02 0.864E+02 0.462E+01   -.388E+01 -.353E+01 -.271E+01
   0.941E+02 0.764E+01 -.790E+01   -.991E+02 -.607E+01 0.105E+02   0.502E+01 -.157E+01 -.260E+01
   0.503E+02 -.781E+02 -.855E+01   -.512E+02 0.833E+02 0.111E+02   0.904E+00 -.521E+01 -.255E+01
   0.393E+02 0.867E+02 -.882E+01   -.432E+02 -.902E+02 0.115E+02   0.388E+01 0.352E+01 -.265E+01
   -.895E+02 -.120E+02 -.273E+01   0.945E+02 0.104E+02 0.533E+01   -.505E+01 0.156E+01 -.262E+01
   -.418E+02 0.836E+02 0.847E+01   0.458E+02 -.871E+02 -.109E+02   -.400E+01 0.355E+01 0.245E+01
   0.941E+02 -.723E+01 0.722E+01   -.991E+02 0.551E+01 -.974E+01   0.500E+01 0.173E+01 0.253E+01
   -.531E+02 -.730E+02 0.101E+01   0.542E+02 0.782E+02 -.353E+01   -.107E+01 -.522E+01 0.253E+01
   0.351E+02 -.850E+02 0.163E+00   -.390E+02 0.886E+02 -.276E+01   0.387E+01 -.360E+01 0.261E+01
   -.895E+02 0.898E+01 0.198E+01   0.945E+02 -.729E+01 -.464E+01   -.502E+01 -.169E+01 0.266E+01
   0.529E+02 0.791E+02 0.530E+01   -.539E+02 -.843E+02 -.780E+01   0.108E+01 0.522E+01 0.250E+01
   0.514E+02 -.776E+02 0.100E+02   -.525E+02 0.828E+02 -.127E+02   0.100E+01 -.516E+01 0.262E+01
   0.401E+02 0.863E+02 0.876E+01   -.440E+02 -.898E+02 -.114E+02   0.392E+01 0.350E+01 0.261E+01
   -.898E+02 -.119E+02 0.326E+01   0.949E+02 0.104E+02 -.586E+01   -.506E+01 0.154E+01 0.261E+01
   -.548E+02 0.734E+02 -.847E+00   0.558E+02 -.786E+02 -.187E+01   -.989E+00 0.517E+01 0.273E+01
   -.349E+02 -.833E+02 0.354E+01   0.387E+02 0.869E+02 -.628E+01   -.383E+01 -.357E+01 0.274E+01
   0.943E+02 0.746E+01 0.783E+01   -.993E+02 -.588E+01 -.104E+02   0.503E+01 -.158E+01 0.260E+01
   0.363E+02 -.840E+02 0.152E+01   -.402E+02 0.876E+02 0.988E+00   0.394E+01 -.354E+01 -.251E+01
   -.896E+02 0.910E+01 -.149E+01   0.946E+02 -.741E+01 0.415E+01   -.503E+01 -.169E+01 -.266E+01
   0.529E+02 0.791E+02 -.557E+01   -.540E+02 -.843E+02 0.809E+01   0.107E+01 0.520E+01 -.252E+01
   -.413E+02 0.840E+02 -.933E+01   0.452E+02 -.876E+02 0.118E+02   -.394E+01 0.358E+01 -.248E+01
   0.943E+02 -.731E+01 -.686E+01   -.993E+02 0.558E+01 0.938E+01   0.500E+01 0.174E+01 -.253E+01
   -.524E+02 -.732E+02 0.106E+00   0.535E+02 0.784E+02 0.234E+01   -.104E+01 -.522E+01 -.246E+01
   -.593E+02 -.133E+03 0.485E+02   0.644E+02 0.138E+03 -.528E+02   -.509E+01 -.492E+01 0.430E+01
   -.145E+03 -.126E+02 0.458E+02   0.152E+03 0.103E+02 -.499E+02   -.685E+01 0.224E+01 0.411E+01
   -.129E+03 0.154E+03 0.225E+02   0.130E+03 -.156E+03 -.216E+02   -.593E+00 0.201E+01 -.840E+00
   -.652E+02 -.176E+03 0.106E+02   0.664E+02 0.177E+03 -.995E+01   -.125E+01 -.143E+01 -.642E+00
   0.213E+03 0.269E+02 0.183E+01   -.214E+03 -.265E+02 -.124E+01   0.164E+01 -.400E+00 -.588E+00
   0.118E+03 -.164E+03 -.894E+01   -.118E+03 0.166E+03 0.935E+01   0.581E+00 -.167E+01 -.385E+00
   0.796E+02 0.201E+03 -.196E+01   -.807E+02 -.202E+03 0.243E+01   0.117E+01 0.130E+01 -.466E+00
   -.187E+03 -.352E+02 0.765E+01   0.189E+03 0.349E+02 -.717E+01   -.188E+01 0.283E+00 -.476E+00
   -.828E+02 0.187E+03 0.952E+01   0.839E+02 -.188E+03 -.989E+01   -.115E+01 0.146E+01 0.349E+00
   0.213E+03 -.269E+02 -.216E+01   -.214E+03 0.266E+02 0.177E+01   0.167E+01 0.356E+00 0.382E+00
   -.119E+03 -.147E+03 -.901E+01   0.120E+03 0.148E+03 0.850E+01   -.620E+00 -.181E+01 0.504E+00
   0.691E+02 -.190E+03 -.217E+02   -.703E+02 0.192E+03 0.210E+02   0.125E+01 -.134E+01 0.682E+00
   -.187E+03 0.269E+02 -.998E+01   0.189E+03 -.264E+02 0.920E+01   -.202E+01 -.465E+00 0.776E+00
   0.127E+03 0.174E+03 -.730E+01   -.128E+03 -.176E+03 0.679E+01   0.565E+00 0.172E+01 0.505E+00
   0.120E+03 -.164E+03 0.120E+02   -.121E+03 0.165E+03 -.125E+02   0.573E+00 -.166E+01 0.455E+00
   0.815E+02 0.201E+03 0.231E+01   -.827E+02 -.202E+03 -.277E+01   0.115E+01 0.129E+01 0.456E+00
   -.188E+03 -.353E+02 -.578E+01   0.189E+03 0.351E+02 0.530E+01   -.194E+01 0.272E+00 0.473E+00
   -.127E+03 0.156E+03 -.245E+02   0.128E+03 -.158E+03 0.237E+02   -.567E+00 0.198E+01 0.845E+00
   -.651E+02 -.178E+03 -.644E+01   0.664E+02 0.179E+03 0.574E+01   -.126E+01 -.147E+01 0.694E+00
   0.213E+03 0.264E+02 -.149E+01   -.215E+03 -.260E+02 0.894E+00   0.166E+01 -.399E+00 0.584E+00
   0.709E+02 -.189E+03 0.242E+02   -.720E+02 0.190E+03 -.237E+02   0.111E+01 -.118E+01 -.567E+00
   -.187E+03 0.270E+02 0.115E+02   0.189E+03 -.266E+02 -.108E+02   -.203E+01 -.479E+00 -.778E+00
   0.128E+03 0.175E+03 0.768E+01   -.129E+03 -.177E+03 -.715E+01   0.551E+00 0.171E+01 -.519E+00
   -.814E+02 0.188E+03 -.113E+02   0.826E+02 -.190E+03 0.117E+02   -.113E+01 0.146E+01 -.338E+00
   0.213E+03 -.271E+02 0.348E+01   -.215E+03 0.268E+02 -.307E+01   0.167E+01 0.374E+00 -.401E+00
   -.119E+03 -.147E+03 0.114E+02   0.119E+03 0.149E+03 -.110E+02   -.565E+00 -.161E+01 -.398E+00
   -.178E+03 -.106E+03 0.191E+03   0.180E+03 0.107E+03 -.196E+03   -.278E+01 -.152E+01 0.514E+01
   -.740E+02 -.455E+02 0.757E+02   0.744E+02 0.456E+02 -.763E+02   -.375E+00 -.125E+00 0.535E+00
   0.209E+03 -.775E+02 0.185E+03   -.212E+03 0.791E+02 -.190E+03   0.336E+01 -.160E+01 0.531E+01
   0.880E+02 -.240E+02 0.625E+02   -.886E+02 0.243E+02 -.634E+02   0.588E+00 -.341E+00 0.860E+00
   0.330E+02 0.219E+03 0.179E+03   -.332E+02 -.222E+03 -.184E+03   0.185E+00 0.348E+01 0.500E+01
   0.207E+02 0.861E+02 0.562E+02   -.207E+02 -.866E+02 -.568E+02   -.549E-01 0.528E+00 0.618E+00
   0.196E+03 0.116E+03 0.171E+03   -.200E+03 -.118E+03 -.176E+03   0.355E+01 0.204E+01 0.541E+01
   0.741E+02 0.452E+02 0.433E+02   -.748E+02 -.457E+02 -.445E+02   0.723E+00 0.455E+00 0.114E+01
   -.177E+03 0.138E+03 0.182E+03   0.180E+03 -.140E+03 -.187E+03   -.331E+01 0.212E+01 0.541E+01
   -.700E+02 0.623E+02 0.589E+02   0.706E+02 -.627E+02 -.598E+02   -.579E+00 0.372E+00 0.927E+00
   0.326E+02 -.224E+03 0.183E+03   -.328E+02 0.228E+03 -.188E+03   0.225E+00 -.387E+01 0.541E+01
   0.200E+02 -.907E+02 0.576E+02   -.199E+02 0.915E+02 -.585E+02   -.311E-01 -.725E+00 0.969E+00
   0.198E+03 0.115E+03 -.170E+03   -.201E+03 -.117E+03 0.175E+03   0.351E+01 0.204E+01 -.538E+01
   0.746E+02 0.448E+02 -.429E+02   -.753E+02 -.452E+02 0.440E+02   0.681E+00 0.460E+00 -.110E+01
   0.314E+02 -.225E+03 -.182E+03   -.317E+02 0.229E+03 0.187E+03   0.353E+00 -.404E+01 -.549E+01
   0.197E+02 -.916E+02 -.562E+02   -.196E+02 0.924E+02 0.573E+02   -.371E-01 -.787E+00 -.106E+01
   -.174E+03 0.139E+03 -.183E+03   0.178E+03 -.141E+03 0.188E+03   -.338E+01 0.221E+01 -.535E+01
   -.681E+02 0.636E+02 -.578E+02   0.688E+02 -.640E+02 0.587E+02   -.633E+00 0.367E+00 -.947E+00
   -.177E+03 -.104E+03 -.193E+03   0.180E+03 0.106E+03 0.198E+03   -.280E+01 -.151E+01 -.510E+01
   -.734E+02 -.448E+02 -.760E+02   0.737E+02 0.450E+02 0.766E+02   -.359E+00 -.175E+00 -.535E+00
   0.324E+02 0.218E+03 -.179E+03   -.326E+02 -.221E+03 0.184E+03   0.155E+00 0.353E+01 -.498E+01
   0.205E+02 0.856E+02 -.555E+02   -.205E+02 -.861E+02 0.561E+02   -.479E-01 0.537E+00 -.627E+00
   0.209E+03 -.816E+02 -.183E+03   -.212E+03 0.832E+02 0.188E+03   0.352E+01 -.164E+01 -.540E+01
   0.882E+02 -.269E+02 -.609E+02   -.888E+02 0.273E+02 0.618E+02   0.624E+00 -.372E+00 -.924E+00
   -.398E+03 0.782E+02 0.229E+03   0.413E+03 -.114E+03 -.221E+03   -.150E+02 0.361E+02 -.820E+01
   0.172E+03 -.391E+03 0.237E+03   -.150E+03 0.423E+03 -.230E+03   -.215E+02 -.315E+02 -.757E+01
   0.384E+03 0.350E+03 0.188E+03   -.422E+03 -.346E+03 -.180E+03   0.383E+02 -.325E+01 -.794E+01
   0.487E+03 -.143E+03 0.200E+03   -.502E+03 0.178E+03 -.193E+03   0.150E+02 -.349E+02 -.731E+01
   -.113E+03 0.503E+03 0.211E+03   0.900E+02 -.532E+03 -.204E+03   0.226E+02 0.295E+02 -.715E+01
   -.258E+03 -.358E+03 0.230E+03   0.296E+03 0.356E+03 -.222E+03   -.379E+02 0.203E+01 -.802E+01
   0.120E+03 0.500E+03 -.198E+03   -.976E+02 -.531E+03 0.190E+03   -.228E+02 0.311E+02 0.728E+01
   0.380E+03 -.340E+03 -.212E+03   -.417E+03 0.334E+03 0.205E+03   0.371E+02 0.617E+01 0.729E+01
   -.422E+03 -.513E+02 -.245E+03   0.438E+03 0.855E+02 0.237E+03   -.162E+02 -.342E+02 0.712E+01
   -.156E+03 -.396E+03 -.242E+03   0.135E+03 0.427E+03 0.235E+03   0.209E+02 -.310E+02 0.708E+01
   -.262E+03 0.322E+03 -.215E+03   0.301E+03 -.318E+03 0.207E+03   -.396E+02 -.418E+01 0.831E+01
   0.493E+03 0.172E+03 -.212E+03   -.508E+03 -.207E+03 0.205E+03   0.152E+02 0.355E+02 0.646E+01
   0.489E+03 -.146E+03 -.197E+03   -.505E+03 0.181E+03 0.190E+03   0.152E+02 -.349E+02 0.727E+01
   -.109E+03 0.506E+03 -.210E+03   0.868E+02 -.535E+03 0.203E+03   0.224E+02 0.296E+02 0.735E+01
   -.257E+03 -.365E+03 -.232E+03   0.294E+03 0.363E+03 0.225E+03   -.368E+02 0.178E+01 0.792E+01
   -.402E+03 0.764E+02 -.227E+03   0.417E+03 -.112E+03 0.218E+03   -.156E+02 0.356E+02 0.862E+01
   0.182E+03 -.399E+03 -.233E+03   -.162E+03 0.429E+03 0.225E+03   -.204E+02 -.308E+02 0.819E+01
   0.383E+03 0.345E+03 -.194E+03   -.422E+03 -.341E+03 0.186E+03   0.383E+02 -.357E+01 0.749E+01
   -.168E+03 -.398E+03 0.231E+03   0.148E+03 0.429E+03 -.223E+03   0.201E+02 -.305E+02 -.810E+01
   -.261E+03 0.322E+03 0.217E+03   0.300E+03 -.318E+03 -.209E+03   -.396E+02 -.425E+01 -.808E+01
   0.500E+03 0.172E+03 0.205E+03   -.516E+03 -.207E+03 -.198E+03   0.159E+02 0.350E+02 -.692E+01
   0.117E+03 0.503E+03 0.199E+03   -.945E+02 -.534E+03 -.191E+03   -.228E+02 0.312E+02 -.714E+01
   0.382E+03 -.345E+03 0.210E+03   -.419E+03 0.339E+03 -.203E+03   0.371E+02 0.542E+01 -.713E+01
   -.431E+03 -.448E+02 0.233E+03   0.448E+03 0.783E+02 -.225E+03   -.164E+02 -.335E+02 -.810E+01
   -.128E+03 -.319E+02 0.335E+01   0.143E+03 0.373E+02 -.351E+01   -.149E+02 -.538E+01 0.161E+00
   -.630E+02 -.406E+02 0.504E+01   0.726E+02 0.462E+02 -.527E+01   -.964E+01 -.565E+01 0.235E+00
   0.189E+02 -.703E+03 -.203E+02   -.425E+02 0.700E+03 0.404E+02   0.236E+02 0.354E+01 -.201E+02
   -.602E+03 -.367E+03 -.198E+02   0.587E+03 0.386E+03 0.388E+02   0.150E+02 -.192E+02 -.190E+02
   -.703E+03 0.382E+03 0.226E+01   0.725E+03 -.394E+03 -.234E+01   -.224E+02 0.120E+02 0.829E-01
 -----------------------------------------------------------------------------------------------
   0.346E+02 0.196E+02 0.305E+02   -.114E-12 0.171E-12 -.214E-12   -.347E+02 -.195E+02 -.305E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.25739      2.95525     13.02546         0.017011     -0.013819     -0.000246
      7.13175      6.45074     13.03649         0.000583     -0.015334     -0.000165
      5.71214      3.32606     13.03362        -0.000716      0.000295     -0.001318
     12.80178      9.13580      4.34379         0.008919     -0.004731      0.000272
     14.29604      6.54637      4.34331        -0.004292      0.013158     -0.000931
     16.34374      9.47992      4.36606         0.008762      0.002647     -0.001081
     11.15504      4.03630      9.75869         0.005764      0.001139     -0.009072
      5.21535      7.73126      9.77947        -0.002819      0.000387      0.001885
      4.97601      0.62057      9.75939         0.000411      0.002574     -0.003833
     10.23362      8.41400      1.08726        -0.013427     -0.005723     -0.000894
     16.23371      4.70930      1.09941         0.001781     -0.000468      0.002288
     16.46911     11.77799      1.06352        -0.000995      0.000773     -0.005268
     12.34006      4.67626      7.64120        -0.006879      0.002596     -0.013243
     12.16610     11.72411      7.64451         0.003664     -0.000745      0.002192
     18.36196      8.41565      7.65571         0.001868     -0.000627      0.000702
      9.04749      7.76528     16.34550        -0.004514     -0.009954     -0.000714
      9.28744      0.65807     16.29687        -0.003727      0.004776     -0.000292
      3.09646      4.02600     16.34171        -0.003742     -0.001556      0.002542
     10.19411      8.41008      7.58024        -0.012206     -0.005735     -0.000791
     16.21986      4.67980      7.60412         0.001884      0.002174     -0.000389
     16.47177     11.80076      7.62186         0.001023     -0.000453      0.005611
     11.13542      4.00647     16.31746         0.006797     -0.000758      0.009487
      5.20321      7.78165     16.25335        -0.004898     -0.002785     -0.003130
      4.98656      0.61171     16.29629         0.000578      0.004228      0.002580
      9.00564      7.76016      9.68825        -0.004186     -0.009135     -0.000257
      9.27679      0.67206      9.75370        -0.002581      0.004738      0.000422
      3.08908      3.98898      9.71662        -0.004893      0.003159     -0.002670
     12.31996      4.64590      1.06434        -0.008721      0.006006      0.013745
     12.16567     11.70623      1.04375         0.002034      0.002059     -0.003571
     18.35250      8.45797      1.01837         0.001514     -0.001465     -0.003106
      7.78394      8.83904     12.48495        -0.022399      0.005568      0.013162
     18.76865     10.02492      3.83033         0.009310      0.015672      0.011753
     10.95020      4.98417      9.26190        -0.001043     -0.006232     -0.000354
      4.49994      7.07212      9.28976        -0.001874      0.005277     -0.004162
      5.91438      0.33508      9.28475        -0.002415      0.005581     -0.001009
     10.40838      7.44610      0.61925        -0.009511      0.003364      0.005376
     16.95084      5.36895      0.61253        -0.000373     -0.006367     -0.004237
     15.53130     12.06208      0.58762         0.004438      0.003531     -0.002096
     11.60173      5.33863      8.09127        -0.000711     -0.002151     -0.011530
     13.09977     12.04039      8.10867        -0.002114      0.000998      0.000803
     18.15681      7.44944      8.11494         0.007171      0.001407      0.005690
      9.76123      7.09049     16.81733        -0.009103     -0.006350     -0.004300
      8.35691      0.35239     16.77406         0.003681      0.006853     -0.000407
      3.30241      4.99355     16.79785        -0.006884     -0.003308      0.004778
     10.38709      7.45117      8.05937        -0.007691     -0.000098     -0.005913
     16.94470      5.33632      8.08414        -0.001482     -0.003545      0.002071
     15.53309     12.08231      8.09764         0.006009      0.001899      0.002163
     10.94505      4.96158     16.80598        -0.000972     -0.005711      0.001901
      4.49671      7.11725     16.74956        -0.000959      0.004434      0.003062
      5.92511      0.32451     16.76939        -0.004520      0.007239     -0.001927
      9.73490      7.09356      9.22917        -0.010303     -0.005180      0.004641
      8.34605      0.36650      9.27703         0.004846      0.005892     -0.000125
      3.29479      4.95529      9.25736        -0.006210     -0.002300     -0.000875
     11.59109      5.31492      0.60853        -0.000721     -0.002100      0.011968
     13.09877     12.02353      0.57930        -0.005015      0.001693     -0.000694
     18.15103      7.48735      0.56702         0.005330      0.000169     -0.005165
      9.33565      5.46065     11.09520         0.007368     -0.014812      0.010753
     10.01220      5.85841      9.84108         0.005427     -0.004142     -0.007449
      4.91514      5.43008     11.10771        -0.013198     -0.005867     -0.007004
      4.21780      5.82134      9.87527         0.002864     -0.000820      0.012864
      7.15097      1.54377     11.11882        -0.002717      0.011965     -0.004113
      7.12661      0.72726      9.88110        -0.000346      0.009953     -0.001664
     12.05769      6.96460      2.41647         0.000151      0.009488      0.012017
     11.33227      6.56185      1.21024        -0.010855     -0.001071     -0.004343
     16.56223      7.03946      2.43134        -0.001338      0.002015     -0.005589
     17.23627      6.61945      1.19797        -0.004294      0.003028      0.006849
     14.34317     10.86598      2.42187        -0.000533     -0.002630      0.002357
     14.31887     11.66976      1.18651         0.001069      0.000742     -0.001027
     12.04665      6.97817      6.26886         0.001123      0.005884     -0.011939
     11.32524      6.57587      7.47744        -0.010109     -0.001087      0.003387
     14.34446     10.87850      6.27083         0.002123     -0.003844     -0.003182
     14.32032     11.68751      7.49963         0.002902      0.000035      0.001340
     16.53968      7.02029      6.27707         0.001457      0.002502      0.004722
     17.22834      6.58659      7.49886        -0.004685      0.004091     -0.008755
      9.33264      5.44515     14.97102         0.007851     -0.015603     -0.009397
     10.01874      5.84363     16.22080         0.003615     -0.004755      0.004907
      7.15895      1.54300     14.94196        -0.004279      0.011202      0.002132
      7.13710      0.71817     16.17434        -0.000501      0.009681      0.000792
      4.91009      5.45933     14.94235        -0.013453     -0.006666      0.009264
      4.21765      5.86204     16.16978         0.003803     -0.006710     -0.015611
      9.61526      4.32224     11.57890         0.023107      0.001096     -0.001587
      5.75187      6.25835     11.60966         0.015115     -0.001030      0.004959
      6.02574      1.90761     11.64016         0.006788      0.008068     -0.006383
     11.83085      8.12844      2.92713        -0.005894     -0.005401     -0.014388
     15.66039      6.26539      2.94071        -0.005205      0.004266     -0.000196
     15.48018     10.57696      2.93647         0.000492      0.006052     -0.005392
     12.93383      6.19057      5.76431        -0.022426     -0.002646      0.003014
     13.23362     10.45831      5.76833         0.009352      0.003389      0.006690
     16.83533      8.16686      5.78599         0.002725      0.002129     -0.002290
      8.49458      6.27674     14.46617         0.007619     -0.015615      0.001362
      8.29043      1.86019     14.46192         0.003569      0.011667      0.004723
      4.69138      4.28595     14.44769        -0.007985     -0.003174     -0.009222
     11.81641      8.14188      5.75856        -0.004471     -0.006833      0.013809
     15.64312      6.24627      5.75840        -0.006584      0.004657     -0.000298
     15.48511     10.58811      5.75299         0.001456      0.005051      0.003448
      9.62541      4.31487     14.47360         0.019616      0.000966      0.002394
      5.74034      6.28751     14.41761         0.014515     -0.004759     -0.005999
      6.03153      1.91564     14.43186         0.006217      0.006083      0.004359
      8.51449      6.29955     11.62124         0.007636     -0.017242     -0.003079
      8.28445      1.86285     11.59346         0.004145      0.012035     -0.006644
      4.67800      4.26668     11.62110        -0.008090      0.002114      0.008508
     12.94423      6.17485      2.91993        -0.021780      0.000734     -0.004234
     13.22482     10.46158      2.92513         0.008909      0.004280     -0.005964
     16.87216      8.17432      2.94526        -0.001664      0.003503     -0.001482
      7.11623      4.28770     13.02103         0.002830     -0.004271     -0.001503
     14.51515      8.38771      4.33533         0.021306      0.010748      0.001463
      7.18291      8.27156     12.99332         0.003513     -0.017230      0.007729
     17.97255     10.29434      4.31495         0.007196      0.011051      0.001674
     10.70070      2.18405     13.01925         0.014066     -0.025922     -0.002109
 -----------------------------------------------------------------------------------
    total drift:                               -0.057807      0.037715      0.007892


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -810.69108321 eV

  energy  without entropy=     -810.69034957  energy(sigma->0) =     -810.69071639
 


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


    POTLOK:  cpu time    0.5169: real time    0.5186


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


 stress matrix after NEB project (eV)
      0.42078      0.56510      0.17150
      0.56510     -2.00102     -0.11193
      0.17150     -0.11193     -0.84405
  FORCES: max atom, RMS     0.029568    0.012234
  FORCE total and by dimension    0.127728    0.025922
  Stress total and by dimension    2.369830    2.001017
 writing wavefunctions
     LOOP+:  cpu time  138.8845: real time  139.6205
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.209   6.246   1.999  10.454
  2        2.202   6.256   1.745  10.203
  3        2.227   6.252   1.919  10.398
  4        2.190   6.215   1.862  10.268
  5        2.194   6.221   1.861  10.276
  6        2.197   6.251   1.762  10.210
  7        0.639   0.048   0.000   0.686
  8        0.641   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   0.689
 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        0.641   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   0.686
 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   0.047   0.000   0.687
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 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   0.735
 32        0.614   0.122   0.000   0.736
 33        0.872   1.770   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.870   1.768   0.000   2.638
 36        0.870   1.770   0.000   2.640
 37        0.870   1.769   0.000   2.639
 38        0.871   1.769   0.000   2.641
 39        0.871   1.770   0.000   2.640
 40        0.869   1.767   0.000   2.637
 41        0.871   1.771   0.000   2.642
 42        0.871   1.771   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.870   1.769   0.000   2.639
 45        0.870   1.770   0.000   2.640
 46        0.870   1.769   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.872   1.770   0.000   2.643
 49        0.871   1.770   0.000   2.641
 50        0.870   1.768   0.000   2.638
 51        0.871   1.771   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.870   1.769   0.000   2.639
 54        0.871   1.770   0.000   2.640
 55        0.870   1.768   0.000   2.638
 56        0.871   1.770   0.000   2.641
 57        0.860   1.703   0.000   2.563
 58        0.867   1.776   0.000   2.643
 59        0.858   1.698   0.000   2.556
 60        0.866   1.778   0.000   2.644
 61        0.860   1.695   0.000   2.555
 62        0.866   1.773   0.000   2.638
 63        0.859   1.695   0.000   2.554
 64        0.865   1.783   0.000   2.648
 65        0.856   1.698   0.000   2.554
 66        0.865   1.779   0.000   2.644
 67        0.857   1.696   0.000   2.553
 68        0.865   1.777   0.000   2.642
 69        0.859   1.696   0.000   2.555
 70        0.865   1.783   0.000   2.648
 71        0.856   1.696   0.000   2.552
 72        0.865   1.777   0.000   2.642
 73        0.857   1.698   0.000   2.555
 74        0.865   1.779   0.000   2.644
 75        0.860   1.703   0.000   2.564
 76        0.868   1.775   0.000   2.643
 77        0.860   1.695   0.000   2.555
 78        0.866   1.773   0.000   2.639
 79        0.857   1.698   0.000   2.555
 80        0.865   1.779   0.000   2.645
 81        1.569   3.605   0.000   5.174
 82        1.570   3.594   0.000   5.164
 83        1.570   3.581   0.000   5.151
 84        1.569   3.585   0.000   5.154
 85        1.568   3.587   0.000   5.155
 86        1.569   3.591   0.000   5.160
 87        1.569   3.584   0.000   5.153
 88        1.568   3.586   0.000   5.155
 89        1.569   3.591   0.000   5.160
 90        1.569   3.593   0.000   5.163
 91        1.569   3.599   0.000   5.168
 92        1.569   3.582   0.000   5.151
 93        1.569   3.585   0.000   5.154
 94        1.569   3.586   0.000   5.155
 95        1.569   3.591   0.000   5.160
 96        1.569   3.605   0.000   5.174
 97        1.570   3.593   0.000   5.163
 98        1.570   3.582   0.000   5.151
 99        1.568   3.593   0.000   5.162
100        1.569   3.599   0.000   5.169
101        1.569   3.581   0.000   5.151
102        1.569   3.584   0.000   5.153
103        1.569   3.586   0.000   5.155
104        1.568   3.590   0.000   5.158
105        1.586   3.445   0.000   5.031
106        1.576   3.491   0.000   5.067
107        1.567   3.549   0.000   5.116
108        1.567   3.550   0.000   5.117
109        1.603   3.364   0.000   4.967
------------------------------------------------
tot      116.983 226.540  11.148 354.671
 


 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   0.472   0.481
  5        0.003   0.005   0.431   0.439
  6       -0.000   0.001  -0.058  -0.057
  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  -0.001   0.000  -0.001
 34       -0.000  -0.000   0.000  -0.000
 35        0.000  -0.000   0.000  -0.000
 36        0.000   0.005   0.000   0.005
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.001   0.000  -0.002
 39        0.000   0.005   0.000   0.005
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.001
 43       -0.000  -0.001   0.000  -0.001
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.005   0.000   0.005
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000  -0.001   0.000  -0.001
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.000   0.000  -0.000
 54        0.000   0.005   0.000   0.005
 55       -0.000  -0.002   0.000  -0.002
 56       -0.000  -0.000   0.000  -0.000
 57        0.000   0.004   0.000   0.004
 58        0.000   0.006   0.000   0.006
 59       -0.000  -0.001   0.000  -0.002
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.005   0.000  -0.005
 62       -0.000  -0.003   0.000  -0.003
 63        0.004   0.022   0.000   0.026
 64       -0.000  -0.002   0.000  -0.003
 65        0.000  -0.001   0.000  -0.001
 66       -0.000  -0.000   0.000  -0.000
 67       -0.000  -0.006   0.000  -0.006
 68       -0.000  -0.001   0.000  -0.001
 69        0.004   0.022   0.000   0.026
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.007   0.000  -0.008
 72       -0.000  -0.001   0.000  -0.001
 73        0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.003   0.000   0.004
 76        0.000   0.006   0.000   0.006
 77       -0.000  -0.005   0.000  -0.005
 78       -0.000  -0.002   0.000  -0.003
 79       -0.000  -0.001   0.000  -0.002
 80       -0.000  -0.001   0.000  -0.001
 81        0.000   0.003   0.000   0.003
 82       -0.000  -0.001   0.000  -0.001
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.005   0.000  -0.005
 85        0.000  -0.005   0.000  -0.005
 86        0.000   0.002   0.000   0.002
 87       -0.000  -0.004   0.000  -0.004
 88        0.000  -0.008   0.000  -0.008
 89        0.000   0.001   0.000   0.001
 90       -0.000   0.000   0.000   0.000
 91       -0.000  -0.002   0.000  -0.002
 92        0.000   0.001   0.000   0.001
 93       -0.000  -0.006   0.000  -0.006
 94        0.000  -0.006   0.000  -0.005
 95        0.000   0.002   0.000   0.003
 96        0.000   0.003   0.000   0.003
 97       -0.000  -0.001   0.000  -0.001
 98        0.000   0.000   0.000   0.001
 99       -0.000   0.000   0.000   0.000
100       -0.000  -0.002   0.000  -0.002
101        0.000   0.001   0.000   0.001
102       -0.000  -0.005   0.000  -0.005
103        0.000  -0.007   0.000  -0.007
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106       -0.001  -0.010   0.000  -0.011
107       -0.000  -0.000   0.000  -0.000
108        0.001   0.003   0.000   0.004
109        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.002   0.835   0.847
 

 total amount of memory used by VASP on root node   227210. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      28222. kBytes
   fftplans  :      10182. kBytes
   grid      :      28439. kBytes
   one-center:        311. kBytes
   wavefun   :     130056. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      222.974
                            User time (sec):      220.987
                          System time (sec):        1.988
                         Elapsed time (sec):      226.300
  
                   Maximum memory used (kb):      414192.
                   Average memory used (kb):           0.
  
                          Minor page faults:        97196
                          Major page faults:            7
                 Voluntary context switches:        11814
